Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90136/Gau-29876.inp" -scrdir="/home/scan-user-1/run/90136/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29877. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 13-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6685357.cx1b/rwf --------------------------------------------------------- # opt=(calcfc,qst2) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3,27=202/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- Endo TS ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.75289 2.52727 0.57614 C 0.75289 2.52727 -0.57614 C 0.02899 1.41022 1.2774 C 0.02899 1.41022 -1.2774 C 0.91991 -0.29056 0.71737 C 0.91991 -0.29056 -0.71737 C -1.4266 1.29554 -0.76185 H -0.08405 1.3673 -2.50222 C -1.4266 1.29554 0.76185 H -1.98331 0.37868 -1.08631 H -1.94351 2.18147 -1.20949 H -1.98331 0.37868 1.08631 H -1.94351 2.18147 1.20949 H -0.08405 1.3673 2.50222 C 0.18363 -1.5273 1.17728 H 1.96558 -0.31974 1.12034 C 0.18363 -1.5273 -1.17728 H 1.96558 -0.31974 -1.12034 O -0.21519 -2.30903 0. H 1.21629 3.32437 1.16342 H 1.21629 3.32437 -1.16342 O -0.1329 -2.27337 -2.12875 O -0.1329 -2.27337 2.12875 Add virtual bond connecting atoms C5 and C3 Dist= 3.78D+00. Add virtual bond connecting atoms C6 and C4 Dist= 3.78D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.16126 0.41282 -0.38916 C -2.16126 -0.93123 -0.38915 C -0.94106 1.03026 0.23815 C -0.94106 -1.54866 0.23815 C 0.26974 0.5155 -0.55473 C 0.26975 -1.0339 -0.55473 C -0.84579 -1.02187 1.67693 H -0.96856 -2.66625 0.224 C -0.84579 0.50348 1.67693 H 0.09006 -1.41271 2.15368 H -1.71385 -1.4107 2.26664 H 0.09005 0.89432 2.15368 H -1.71386 0.89231 2.26663 H -0.96856 2.14785 0.22398 C 1.59319 0.88381 0.07454 H 0.23843 0.92257 -1.59874 C 1.59319 -1.4022 0.07454 H 0.23843 -1.44097 -1.59874 O 2.32828 -0.2592 0.40472 H -2.95192 1.05693 -0.78283 H -2.95192 -1.57534 -0.78282 O 2.1319 -2.46796 0.32373 O 2.13189 1.94957 0.32373 Iteration 1 RMS(Cart)= 0.05208256 RMS(Int)= 0.68843185 Iteration 2 RMS(Cart)= 0.03883857 RMS(Int)= 0.68626989 Iteration 3 RMS(Cart)= 0.00588899 RMS(Int)= 0.68571765 Iteration 4 RMS(Cart)= 0.00033648 RMS(Int)= 0.68555098 Iteration 5 RMS(Cart)= 0.00011251 RMS(Int)= 0.68549778 Iteration 6 RMS(Cart)= 0.00003935 RMS(Int)= 0.68548030 Iteration 7 RMS(Cart)= 0.00001454 RMS(Int)= 0.68547437 Iteration 8 RMS(Cart)= 0.00000559 RMS(Int)= 0.68547230 Iteration 9 RMS(Cart)= 0.00000220 RMS(Int)= 0.68547155 Iteration 10 RMS(Cart)= 0.00000088 RMS(Int)= 0.68547127 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.68547117 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.68547113 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.68547111 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.68547111 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.68547110 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.68547110 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.68547110 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.68547110 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.68547110 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.1775 2.3982 0.1812 0.2207 1.2180 2 2.8432 2.8603 0.0000 0.0172 3 2.0658 2.0658 0.0000 0.0000 4 2.8432 2.8603 0.0000 0.0172 5 2.0658 2.0658 0.0000 0.0000 6 3.7795 3.3365 -0.4383 -0.4430 1.0107 7 2.9261 2.9051 -0.0126 -0.0211 1.6776 8 2.3258 2.2193 -0.1065 -0.1065 1.0000 9 3.7795 3.3365 -0.4383 -0.4430 1.0107 10 2.9261 2.9051 -0.0126 -0.0211 1.6777 11 2.3258 2.2193 -0.1065 -0.1065 1.0000 12 2.7113 2.8262 0.1083 0.1149 1.0610 13 2.8554 2.8611 0.0000 0.0057 14 2.1184 2.1184 0.0000 0.0000 15 2.8554 2.8611 0.0000 0.0057 16 2.1184 2.1184 0.0000 0.0000 17 2.8794 2.8566 0.0016 -0.0228 18 2.1177 2.1177 0.0000 0.0000 19 2.1149 2.1149 0.0000 0.0000 20 2.1177 2.1177 0.0000 0.0000 21 2.1149 2.1149 0.0000 0.0000 22 2.7748 2.6913 -0.0660 -0.0835 1.2654 23 2.3619 2.3336 -0.0283 -0.0283 1.0000 24 2.7748 2.6913 -0.0660 -0.0835 1.2654 25 2.3619 2.3336 -0.0283 -0.0283 1.0000 26 2.0557 2.0210 -0.0310 -0.0347 1.1194 27 2.1379 2.1703 0.0315 0.0323 1.0267 28 2.0886 2.0908 0.0000 0.0022 29 2.0557 2.0210 -0.0310 -0.0347 1.1194 30 2.1379 2.1703 0.0315 0.0323 1.0267 31 2.0886 2.0908 0.0000 0.0022 32 1.8614 1.8588 0.0000 -0.0026 33 1.9306 1.8919 -0.0274 -0.0387 1.4105 34 2.1340 2.1339 -0.0840 -0.0001 0.0016 35 1.8364 1.8730 0.0300 0.0366 1.2202 36 1.8649 1.9083 0.0306 0.0433 1.4180 37 1.8157 1.7839 0.0598 -0.0318 -0.5315 38 1.8614 1.8588 0.0000 -0.0026 39 1.9306 1.8919 -0.0274 -0.0387 1.4105 40 2.1340 2.1339 -0.0840 -0.0001 0.0016 41 1.8364 1.8730 0.0300 0.0366 1.2202 42 1.8649 1.9083 0.0306 0.0433 1.4180 43 1.8157 1.7839 0.0598 -0.0318 -0.5315 44 1.8546 1.8848 0.0290 0.0302 1.0434 45 1.9755 1.9736 0.0000 -0.0018 46 1.9145 1.9310 0.0000 0.0165 47 1.8801 1.8379 -0.0315 -0.0421 1.3365 48 1.9385 1.9485 0.0020 0.0100 49 1.9005 1.8868 0.0000 -0.0137 50 1.8546 1.8848 0.0290 0.0302 1.0434 51 1.9755 1.9736 0.0000 -0.0018 52 1.9145 1.9310 0.0000 0.0165 53 1.8801 1.8379 -0.0315 -0.0421 1.3365 54 1.9385 1.9485 0.0020 0.0100 55 1.9005 1.8868 0.0000 -0.0137 56 1.9102 1.9279 0.0054 0.0176 57 2.0166 1.9588 -0.0543 -0.0578 1.0648 58 1.8156 1.8550 0.0439 0.0394 0.8982 59 1.8645 1.8799 0.0313 0.0154 0.4921 60 1.9823 1.9635 -0.0283 -0.0188 0.6651 61 1.8780 1.8795 0.0000 0.0015 62 1.9102 1.9279 0.0054 0.0176 63 2.0166 1.9588 -0.0543 -0.0578 1.0648 64 1.8156 1.8550 0.0439 0.0394 0.8982 65 1.8645 1.8799 0.0313 0.0154 0.4921 66 1.9823 1.9635 -0.0283 -0.0188 0.6651 67 1.8780 1.8795 0.0000 0.0015 68 1.9008 1.9376 0.0189 0.0367 1.9494 69 2.5749 2.4282 -0.1249 -0.1468 1.1751 70 1.7965 1.9124 0.1115 0.1159 1.0399 71 1.9008 1.9376 0.0189 0.0367 1.9494 72 2.5749 2.4282 -0.1249 -0.1468 1.1751 73 1.7965 1.9124 0.1115 0.1159 1.0399 74 1.8604 1.8737 0.0265 0.0133 0.5013 75 0.0000 0.0000 0.0000 0.0000 76 3.0932 3.0895 0.0178 -0.0037 -0.2072 77 -3.0932 -3.0895 -0.0178 0.0037 -0.2072 78 0.0000 0.0000 0.0000 0.0000 79 1.0611 1.0461 -0.0175 -0.0150 0.8585 80 -0.9270 -0.9644 -0.0390 -0.0375 0.9612 81 -3.0728 -3.0286 3.1072 0.0442 0.0142 82 -2.1275 -2.1451 0.0000 -0.0176 83 2.1676 2.1276 -0.0215 -0.0400 1.8639 84 0.0218 0.0635 -0.0169 0.0417 -2.4654 85 -1.0611 -1.0461 0.0175 0.0150 0.8585 86 0.9270 0.9644 0.0390 0.0375 0.9613 87 3.0728 3.0286 -3.1072 -0.0442 0.0142 88 2.1275 2.1451 0.0000 0.0176 89 -2.1676 -2.1276 0.0215 0.0400 1.8640 90 -0.0218 -0.0635 0.0169 -0.0417 -2.4657 91 -0.9348 -0.9602 -0.0202 -0.0254 1.2580 92 -2.9947 -2.9867 0.0000 0.0080 93 1.1621 1.1771 0.0000 0.0150 94 1.1165 1.0631 -0.0373 -0.0535 1.4354 95 -0.9434 -0.9634 -0.0170 -0.0201 1.1775 96 -3.0698 -3.0828 -0.0170 -0.0130 0.7644 97 3.0395 2.9852 -3.0777 -0.0543 0.0176 98 0.9796 0.9587 0.0841 -0.0209 -0.2483 99 -1.1468 -1.1607 0.0841 -0.0138 -0.1647 100 0.8487 0.9103 0.0559 0.0615 1.1005 101 2.9536 3.0084 0.0632 0.0548 0.8671 102 -1.2753 -1.2244 0.0606 0.0509 0.8406 103 -1.1551 -1.0910 0.0539 0.0641 1.1904 104 0.9498 1.0072 0.0612 0.0574 0.9384 105 3.0040 3.0575 0.0585 0.0535 0.9142 106 -3.1132 -3.0977 3.1147 0.0155 0.0050 107 -1.0083 -0.9996 -0.0196 0.0087 -0.4456 108 1.0460 1.0508 -0.0222 0.0048 -0.2166 109 0.9348 0.9602 0.0202 0.0254 1.2580 110 2.9947 2.9867 0.0000 -0.0080 111 -1.1621 -1.1771 0.0000 -0.0150 112 -1.1165 -1.0631 0.0373 0.0535 1.4354 113 0.9434 0.9634 0.0170 0.0201 1.1775 114 3.0698 3.0828 0.0170 0.0130 0.7644 115 -3.0395 -2.9852 3.0777 0.0543 0.0176 116 -0.9796 -0.9587 -0.0841 0.0209 -0.2484 117 1.1468 1.1607 -0.0841 0.0139 -0.1647 118 -0.8487 -0.9103 -0.0559 -0.0615 1.1005 119 -2.9536 -3.0084 -0.0632 -0.0548 0.8671 120 1.2753 1.2244 -0.0606 -0.0509 0.8406 121 1.1551 1.0910 -0.0539 -0.0641 1.1904 122 -0.9498 -1.0072 -0.0612 -0.0574 0.9384 123 -3.0040 -3.0575 -0.0585 -0.0535 0.9142 124 3.1132 3.0977 -3.1147 -0.0155 0.0050 125 1.0083 0.9996 0.0196 -0.0087 -0.4455 126 -1.0460 -1.0508 0.0222 -0.0048 -0.2165 127 0.0000 0.0000 0.0000 0.0000 128 -2.1221 -2.1133 0.0020 0.0088 129 2.0812 2.1265 0.0197 0.0453 2.3008 130 2.1221 2.1133 -0.0020 -0.0088 131 0.0000 0.0000 0.0000 0.0000 132 -2.0799 -2.0434 0.0176 0.0364 2.0673 133 -2.0812 -2.1265 -0.0197 -0.0453 2.3007 134 2.0799 2.0434 -0.0176 -0.0364 2.0671 135 0.0000 0.0000 0.0000 0.0000 136 2.0862 2.0486 0.0013 -0.0377 137 -1.2607 -1.2184 0.0938 0.0424 0.4520 138 0.0412 -0.0056 -0.0139 -0.0468 3.3656 139 2.9774 3.0107 0.0786 0.0333 0.4237 140 -2.0627 -2.0905 0.0013 -0.0278 141 0.8735 0.9258 0.0938 0.0523 0.5573 142 -2.0862 -2.0485 -0.0013 0.0377 143 1.2607 1.2184 -0.0938 -0.0424 0.4519 144 -0.0412 0.0056 0.0139 0.0468 3.3653 145 -2.9774 -3.0107 -0.0786 -0.0333 0.4237 146 2.0627 2.0905 -0.0013 0.0278 147 -0.8735 -0.9258 -0.0938 -0.0523 0.5573 148 0.0000 0.0000 0.0000 0.0000 149 -2.1951 -2.1448 0.0435 0.0503 1.1552 150 2.0203 2.0697 0.0405 0.0494 1.2181 151 2.1951 2.1448 -0.0435 -0.0503 1.1552 152 0.0000 0.0000 0.0000 0.0000 153 -2.0677 -2.0686 -0.0030 -0.0009 154 -2.0203 -2.0697 -0.0405 -0.0494 1.2181 155 2.0677 2.0686 0.0030 0.0009 156 0.0000 0.0000 0.0000 0.0000 157 -0.0657 0.0091 0.0216 0.0748 3.4669 158 -3.0947 -3.0456 3.1151 0.0491 0.0158 159 0.0657 -0.0091 -0.0216 -0.0748 3.4668 160 3.0947 3.0456 -3.1152 -0.0491 0.0158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2691 1.1523 1.3441 calculate D2E/DX2 analyti! ! R2 R(1,3) 1.5136 1.5045 1.5045 calculate D2E/DX2 analyti! ! R3 R(1,20) 1.0932 1.0932 1.0932 calculate D2E/DX2 analyti! ! R4 R(2,4) 1.5136 1.5045 1.5045 calculate D2E/DX2 analyti! ! R5 R(2,21) 1.0932 1.0932 1.0932 calculate D2E/DX2 analyti! ! R6 R(3,5) 1.7656 2.0 1.5361 calculate D2E/DX2 analyti! ! R7 R(3,9) 1.5373 1.5484 1.5351 calculate D2E/DX2 analyti! ! R8 R(3,14) 1.1744 1.2308 1.118 calculate D2E/DX2 analyti! ! R9 R(4,6) 1.7656 2.0 1.5361 calculate D2E/DX2 analyti! ! R10 R(4,7) 1.5373 1.5484 1.5351 calculate D2E/DX2 analyti! ! R11 R(4,8) 1.1744 1.2308 1.118 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.4956 1.4347 1.5494 calculate D2E/DX2 analyti! ! R13 R(5,15) 1.514 1.511 1.511 calculate D2E/DX2 analyti! ! R14 R(5,16) 1.121 1.121 1.121 calculate D2E/DX2 analyti! ! R15 R(6,17) 1.514 1.511 1.511 calculate D2E/DX2 analyti! ! R16 R(6,18) 1.121 1.121 1.121 calculate D2E/DX2 analyti! ! R17 R(7,9) 1.5116 1.5237 1.5254 calculate D2E/DX2 analyti! ! R18 R(7,10) 1.1206 1.1206 1.1206 calculate D2E/DX2 analyti! ! R19 R(7,11) 1.1191 1.1191 1.1191 calculate D2E/DX2 analyti! ! R20 R(9,12) 1.1206 1.1206 1.1206 calculate D2E/DX2 analyti! ! R21 R(9,13) 1.1191 1.1191 1.1191 calculate D2E/DX2 analyti! ! R22 R(15,19) 1.4242 1.4684 1.3985 calculate D2E/DX2 analyti! ! R23 R(15,23) 1.2349 1.2498 1.2199 calculate D2E/DX2 analyti! ! R24 R(17,19) 1.4242 1.4684 1.3985 calculate D2E/DX2 analyti! ! R25 R(17,22) 1.2349 1.2498 1.2199 calculate D2E/DX2 analyti! ! A1 A(2,1,3) 115.793 117.7814 114.2288 calculate D2E/DX2 analyti! ! A2 A(2,1,20) 124.3465 122.4953 126.1015 calculate D2E/DX2 analyti! ! A3 A(3,1,20) 119.7939 119.6656 119.6656 calculate D2E/DX2 analyti! ! A4 A(1,2,4) 115.793 117.7814 114.2287 calculate D2E/DX2 analyti! ! A5 A(1,2,21) 124.3465 122.4953 126.1016 calculate D2E/DX2 analyti! ! A6 A(4,2,21) 119.794 119.6656 119.6657 calculate D2E/DX2 analyti! ! A7 A(1,3,5) 106.5015 106.6505 106.6505 calculate D2E/DX2 analyti! ! A8 A(1,3,9) 108.4002 110.6153 107.4746 calculate D2E/DX2 analyti! ! A9 A(1,3,14) 122.2633 122.271 112.6436 calculate D2E/DX2 analyti! ! A10 A(5,3,9) 107.315 105.2204 108.6536 calculate D2E/DX2 analyti! ! A11 A(5,3,14) 109.3353 106.8531 110.3542 calculate D2E/DX2 analyti! ! A12 A(9,3,14) 102.2093 104.0297 110.88 calculate D2E/DX2 analyti! ! A13 A(2,4,6) 106.5015 106.6505 106.6506 calculate D2E/DX2 analyti! ! A14 A(2,4,7) 108.4002 110.6153 107.4745 calculate D2E/DX2 analyti! ! A15 A(2,4,8) 122.2633 122.271 112.6436 calculate D2E/DX2 analyti! ! A16 A(6,4,7) 107.3151 105.2204 108.6536 calculate D2E/DX2 analyti! ! A17 A(6,4,8) 109.3353 106.8531 110.3542 calculate D2E/DX2 analyti! ! A18 A(7,4,8) 102.2092 104.0297 110.88 calculate D2E/DX2 analyti! ! A19 A(3,5,6) 107.9919 106.2611 109.5788 calculate D2E/DX2 analyti! ! A20 A(3,5,15) 113.0817 113.1875 113.1875 calculate D2E/DX2 analyti! ! A21 A(3,5,16) 110.6373 109.6943 109.6943 calculate D2E/DX2 analyti! ! A22 A(6,5,15) 105.3064 107.7205 104.1079 calculate D2E/DX2 analyti! ! A23 A(6,5,16) 111.6425 111.0675 111.2926 calculate D2E/DX2 analyti! ! A24 A(15,5,16) 108.1059 108.8933 108.8933 calculate D2E/DX2 analyti! ! A25 A(4,6,5) 107.9919 106.2611 109.5787 calculate D2E/DX2 analyti! ! A26 A(4,6,17) 113.0817 113.1875 113.1876 calculate D2E/DX2 analyti! ! A27 A(4,6,18) 110.6372 109.6943 109.6943 calculate D2E/DX2 analyti! ! A28 A(5,6,17) 105.3064 107.7205 104.1079 calculate D2E/DX2 analyti! ! A29 A(5,6,18) 111.6425 111.0675 111.2925 calculate D2E/DX2 analyti! ! A30 A(17,6,18) 108.1059 108.8933 108.8934 calculate D2E/DX2 analyti! ! A31 A(4,7,9) 110.4587 109.4481 110.0687 calculate D2E/DX2 analyti! ! A32 A(4,7,10) 112.2307 115.5428 109.3215 calculate D2E/DX2 analyti! ! A33 A(4,7,11) 106.2854 104.027 109.0557 calculate D2E/DX2 analyti! ! A34 A(9,7,10) 107.7111 106.8298 110.4116 calculate D2E/DX2 analyti! ! A35 A(9,7,11) 112.4981 113.5778 110.3307 calculate D2E/DX2 analyti! ! A36 A(10,7,11) 107.6896 107.602 107.602 calculate D2E/DX2 analyti! ! A37 A(3,9,7) 110.4587 109.4481 110.0688 calculate D2E/DX2 analyti! ! A38 A(3,9,12) 112.2307 115.5428 109.3216 calculate D2E/DX2 analyti! ! A39 A(3,9,13) 106.2854 104.027 109.0557 calculate D2E/DX2 analyti! ! A40 A(7,9,12) 107.7111 106.8298 110.4117 calculate D2E/DX2 analyti! ! A41 A(7,9,13) 112.498 113.5778 110.3306 calculate D2E/DX2 analyti! ! A42 A(12,9,13) 107.6896 107.602 107.602 calculate D2E/DX2 analyti! ! A43 A(5,15,19) 111.014 108.9084 111.0686 calculate D2E/DX2 analyti! ! A44 A(5,15,23) 139.1235 147.5329 133.2204 calculate D2E/DX2 analyti! ! A45 A(19,15,23) 109.571 102.9306 115.702 calculate D2E/DX2 analyti! ! A46 A(6,17,19) 111.014 108.9084 111.0686 calculate D2E/DX2 analyti! ! A47 A(6,17,22) 139.1235 147.5329 133.2203 calculate D2E/DX2 analyti! ! A48 A(19,17,22) 109.571 102.9306 115.702 calculate D2E/DX2 analyti! ! A49 A(15,19,17) 107.3565 106.5957 109.6308 calculate D2E/DX2 analyti! ! D1 D(3,1,2,4) -0.0001 0.0 -0.0001 calculate D2E/DX2 analyti! ! D2 D(3,1,2,21) 177.0162 177.2269 179.2612 calculate D2E/DX2 analyti! ! D3 D(20,1,2,4) -177.0161 -177.2269 -179.2611 calculate D2E/DX2 analyti! ! D4 D(20,1,2,21) 0.0001 0.0 0.0002 calculate D2E/DX2 analyti! ! D5 D(2,1,3,5) 59.9364 60.7968 58.7923 calculate D2E/DX2 analyti! ! D6 D(2,1,3,9) -55.2575 -53.1116 -57.5765 calculate D2E/DX2 analyti! ! D7 D(2,1,3,14) -173.524 -176.0592 179.9989 calculate D2E/DX2 analyti! ! D8 D(20,1,3,5) -122.9024 -121.8949 -121.8949 calculate D2E/DX2 analyti! ! D9 D(20,1,3,9) 121.9037 124.1968 121.7363 calculate D2E/DX2 analyti! ! D10 D(20,1,3,14) 3.6373 1.2491 -0.6883 calculate D2E/DX2 analyti! ! D11 D(1,2,4,6) -59.9363 -60.7968 -58.7922 calculate D2E/DX2 analyti! ! D12 D(1,2,4,7) 55.2576 53.1116 57.5767 calculate D2E/DX2 analyti! ! D13 D(1,2,4,8) 173.524 176.0592 -179.9988 calculate D2E/DX2 analyti! ! D14 D(21,2,4,6) 122.9023 121.8949 121.8947 calculate D2E/DX2 analyti! ! D15 D(21,2,4,7) -121.9037 -124.1968 -121.7364 calculate D2E/DX2 analyti! ! D16 D(21,2,4,8) -3.6374 -1.2491 0.6881 calculate D2E/DX2 analyti! ! D17 D(1,3,5,6) -55.0156 -53.5582 -55.8752 calculate D2E/DX2 analyti! ! D18 D(1,3,5,15) -171.1263 -171.5834 -171.5834 calculate D2E/DX2 analyti! ! D19 D(1,3,5,16) 67.4422 66.582 66.582 calculate D2E/DX2 analyti! ! D20 D(9,3,5,6) 60.9093 63.9729 59.7043 calculate D2E/DX2 analyti! ! D21 D(9,3,5,15) -55.2013 -54.0523 -56.0039 calculate D2E/DX2 analyti! ! D22 D(9,3,5,16) -176.6329 -175.8869 -177.8386 calculate D2E/DX2 analyti! ! D23 D(14,3,5,6) 171.0394 174.1506 -178.529 calculate D2E/DX2 analyti! ! D24 D(14,3,5,15) 54.9288 56.1254 65.7628 calculate D2E/DX2 analyti! ! D25 D(14,3,5,16) -66.5028 -65.7092 -56.0718 calculate D2E/DX2 analyti! ! D26 D(1,3,9,7) 52.1541 48.6277 55.0363 calculate D2E/DX2 analyti! ! D27 D(1,3,9,12) 172.3694 169.2285 176.4733 calculate D2E/DX2 analyti! ! D28 D(1,3,9,13) -70.154 -73.0708 -66.1306 calculate D2E/DX2 analyti! ! D29 D(5,3,9,7) -62.5076 -66.1825 -60.0084 calculate D2E/DX2 analyti! ! D30 D(5,3,9,12) 57.7076 54.4182 61.4287 calculate D2E/DX2 analyti! ! D31 D(5,3,9,13) 175.1843 172.1189 178.8248 calculate D2E/DX2 analyti! ! D32 D(14,3,9,7) -177.4872 -178.3728 178.5463 calculate D2E/DX2 analyti! ! D33 D(14,3,9,12) -57.2719 -57.772 -60.0166 calculate D2E/DX2 analyti! ! D34 D(14,3,9,13) 60.2047 59.9287 57.3795 calculate D2E/DX2 analyti! ! D35 D(2,4,6,5) 55.0156 53.5582 55.8752 calculate D2E/DX2 analyti! ! D36 D(2,4,6,17) 171.1263 171.5834 171.5835 calculate D2E/DX2 analyti! ! D37 D(2,4,6,18) -67.4421 -66.582 -66.5818 calculate D2E/DX2 analyti! ! D38 D(7,4,6,5) -60.9093 -63.9729 -59.7042 calculate D2E/DX2 analyti! ! D39 D(7,4,6,17) 55.2014 54.0523 56.0041 calculate D2E/DX2 analyti! ! D40 D(7,4,6,18) 176.633 175.8869 177.8388 calculate D2E/DX2 analyti! ! D41 D(8,4,6,5) -171.0394 -174.1506 178.529 calculate D2E/DX2 analyti! ! D42 D(8,4,6,17) -54.9287 -56.1254 -65.7627 calculate D2E/DX2 analyti! ! D43 D(8,4,6,18) 66.5029 65.7092 56.072 calculate D2E/DX2 analyti! ! D44 D(2,4,7,9) -52.1541 -48.6277 -55.0362 calculate D2E/DX2 analyti! ! D45 D(2,4,7,10) -172.3693 -169.2285 -176.4732 calculate D2E/DX2 analyti! ! D46 D(2,4,7,11) 70.154 73.0708 66.1307 calculate D2E/DX2 analyti! ! D47 D(6,4,7,9) 62.5077 66.1825 60.0085 calculate D2E/DX2 analyti! ! D48 D(6,4,7,10) -57.7075 -54.4182 -61.4284 calculate D2E/DX2 analyti! ! D49 D(6,4,7,11) -175.1842 -172.1189 -178.8246 calculate D2E/DX2 analyti! ! D50 D(8,4,7,9) 177.4872 178.3728 -178.5462 calculate D2E/DX2 analyti! ! D51 D(8,4,7,10) 57.272 57.772 60.0168 calculate D2E/DX2 analyti! ! D52 D(8,4,7,11) -60.2046 -59.9287 -57.3793 calculate D2E/DX2 analyti! ! D53 D(3,5,6,4) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D54 D(3,5,6,17) -121.0806 -121.5863 -121.3518 calculate D2E/DX2 analyti! ! D55 D(3,5,6,18) 121.8392 119.2455 121.5001 calculate D2E/DX2 analyti! ! D56 D(15,5,6,4) 121.0805 121.5863 121.3517 calculate D2E/DX2 analyti! ! D57 D(15,5,6,17) -0.0001 0.0 -0.0001 calculate D2E/DX2 analyti! ! D58 D(15,5,6,18) -117.0802 -119.1682 -117.1481 calculate D2E/DX2 analyti! ! D59 D(16,5,6,4) -121.8393 -119.2455 -121.5004 calculate D2E/DX2 analyti! ! D60 D(16,5,6,17) 117.0801 119.1682 117.1479 calculate D2E/DX2 analyti! ! D61 D(16,5,6,18) -0.0001 0.0 -0.0002 calculate D2E/DX2 analyti! ! D62 D(3,5,15,19) 117.3733 119.5319 119.6841 calculate D2E/DX2 analyti! ! D63 D(3,5,15,23) -69.8065 -72.2353 -61.4875 calculate D2E/DX2 analyti! ! D64 D(6,5,15,19) -0.3204 2.3597 0.767 calculate D2E/DX2 analyti! ! D65 D(6,5,15,23) 172.4998 170.5925 179.5954 calculate D2E/DX2 analyti! ! D66 D(16,5,15,19) -119.7784 -118.1857 -118.0335 calculate D2E/DX2 analyti! ! D67 D(16,5,15,23) 53.0418 50.0471 60.7948 calculate D2E/DX2 analyti! ! D68 D(4,6,17,19) -117.3732 -119.5319 -119.6839 calculate D2E/DX2 analyti! ! D69 D(4,6,17,22) 69.8066 72.2353 61.4878 calculate D2E/DX2 analyti! ! D70 D(5,6,17,19) 0.3205 -2.3597 -0.7668 calculate D2E/DX2 analyti! ! D71 D(5,6,17,22) -172.4997 -170.5925 -179.5952 calculate D2E/DX2 analyti! ! D72 D(18,6,17,19) 119.7785 118.1857 118.0337 calculate D2E/DX2 analyti! ! D73 D(18,6,17,22) -53.0417 -50.0471 -60.7946 calculate D2E/DX2 analyti! ! D74 D(4,7,9,3) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D75 D(4,7,9,12) -122.8908 -125.7708 -120.7844 calculate D2E/DX2 analyti! ! D76 D(4,7,9,13) 118.5854 115.7574 120.4008 calculate D2E/DX2 analyti! ! D77 D(10,7,9,3) 122.8907 125.7708 120.7842 calculate D2E/DX2 analyti! ! D78 D(10,7,9,12) -0.0001 0.0 -0.0002 calculate D2E/DX2 analyti! ! D79 D(10,7,9,13) -118.5239 -118.4718 -118.8149 calculate D2E/DX2 analyti! ! D80 D(11,7,9,3) -118.5855 -115.7574 -120.401 calculate D2E/DX2 analyti! ! D81 D(11,7,9,12) 118.5237 118.4718 118.8146 calculate D2E/DX2 analyti! ! D82 D(11,7,9,13) -0.0001 0.0 -0.0001 calculate D2E/DX2 analyti! ! D83 D(5,15,19,17) 0.5218 -3.7626 -1.291 calculate D2E/DX2 analyti! ! D84 D(23,15,19,17) -174.4982 -177.3133 179.6566 calculate D2E/DX2 analyti! ! D85 D(6,17,19,15) -0.5219 3.7626 1.2909 calculate D2E/DX2 analyti! ! D86 D(22,17,19,15) 174.4981 177.3133 -179.6567 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777406 2.451149 0.634535 2 6 0 0.777405 2.451149 -0.634535 3 6 0 0.058608 1.293294 1.293145 4 6 0 0.058608 1.293294 -1.293145 5 6 0 0.870595 -0.176592 0.747785 6 6 0 0.870595 -0.176592 -0.747785 7 6 0 -1.380972 1.246992 -0.755814 8 1 0 -0.107807 1.237592 -2.454353 9 6 0 -1.380972 1.246992 0.755815 10 1 0 -1.931565 0.332405 -1.096734 11 1 0 -1.904624 2.138547 -1.184055 12 1 0 -1.931566 0.332407 1.096736 13 1 0 -1.904623 2.138549 1.184055 14 1 0 -0.107806 1.237592 2.454354 15 6 0 0.140370 -1.441251 1.147464 16 1 0 1.911218 -0.229716 1.161228 17 6 0 0.140371 -1.441251 -1.147465 18 1 0 1.911218 -0.229715 -1.161228 19 8 0 -0.287868 -2.168036 -0.000001 20 1 0 1.212880 3.241698 1.251290 21 1 0 1.212880 3.241698 -1.251290 22 8 0 -0.112842 -2.090745 -2.166747 23 8 0 -0.112847 -2.090745 2.166746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.269069 0.000000 3 C 1.513626 2.360773 0.000000 4 C 2.360772 1.513627 2.586291 0.000000 5 C 2.631831 2.970609 1.765590 2.642969 0.000000 6 C 2.970609 2.631831 2.642970 1.765590 1.495570 7 C 2.835782 2.474529 2.504550 1.537289 3.058914 8 H 3.434756 2.359674 3.751606 1.174394 3.634677 9 C 2.474529 2.835781 1.537289 2.504550 2.663871 10 H 3.850310 3.470046 3.255091 2.218709 3.393144 11 H 3.255498 2.755535 3.271888 2.140241 4.098014 12 H 3.470047 3.850310 2.218710 3.255092 2.869312 13 H 2.755534 3.255497 2.140241 3.271887 3.640336 14 H 2.359674 3.434757 1.174394 3.751606 2.422718 15 C 3.977396 4.328061 2.739643 3.666196 1.514045 16 H 2.958035 3.420137 2.401901 3.431570 1.121006 17 C 4.328060 3.977397 3.666197 2.739643 2.392605 18 H 3.420135 2.958035 3.431570 2.401900 2.174868 19 O 4.782709 4.782710 3.711210 3.711209 2.422203 20 H 1.093158 2.090680 2.265033 3.406284 3.472087 21 H 2.090680 1.093157 3.406284 2.265033 3.974691 22 O 5.410039 4.875348 4.842724 3.499185 3.622931 23 O 4.875348 5.410039 3.499185 4.842722 2.577709 6 7 8 9 10 6 C 0.000000 7 C 2.663871 0.000000 8 H 2.422718 2.122751 0.000000 9 C 3.058915 1.511628 3.453435 0.000000 10 H 2.869311 1.120646 2.447159 2.138120 0.000000 11 H 3.640335 1.119139 2.377799 2.198221 1.808452 12 H 3.393146 2.138120 4.093371 1.120646 2.193469 13 H 4.098014 2.198221 4.156715 1.119139 2.909446 14 H 3.634678 3.453436 4.908707 2.122752 4.093370 15 C 2.392605 3.628167 4.495651 3.113602 3.532024 16 H 2.174868 4.085858 4.393391 3.630914 4.492366 17 C 1.514045 3.113603 2.990944 3.628169 2.727884 18 H 1.121006 3.630915 2.810983 4.085857 3.884214 19 O 2.422203 3.664498 4.201734 3.664499 3.186969 20 H 3.974691 3.838670 4.415025 3.309443 4.885154 21 H 3.472086 3.309444 2.684775 3.838670 4.286654 22 O 2.577709 3.839189 3.340744 4.614110 3.213151 23 O 3.622931 4.614107 5.694946 3.839187 4.453054 11 12 13 14 15 11 H 0.000000 12 H 2.909446 0.000000 13 H 2.368110 1.808452 0.000000 14 H 4.156717 2.447159 2.377800 0.000000 15 C 4.736341 2.727884 4.122899 2.990945 0.000000 16 H 5.066525 3.884215 4.491084 2.810983 2.145672 17 C 4.122899 3.532028 4.736343 4.495652 2.294929 18 H 4.491084 4.492368 5.066524 4.393391 3.151791 19 O 4.750004 3.186971 4.750006 4.201735 1.424177 20 H 4.106906 4.286654 3.307610 2.684775 4.805317 21 H 3.307611 4.885155 4.106904 4.415026 5.369759 22 O 4.697135 4.453059 5.685532 5.694947 3.386732 23 O 5.685529 3.213148 4.697134 3.340743 1.234867 16 17 18 19 20 16 H 0.000000 17 C 3.151790 0.000000 18 H 2.322457 2.145672 0.000000 19 O 3.153017 1.424177 3.153018 0.000000 20 H 3.542104 5.369759 4.284697 5.751799 0.000000 21 H 4.284698 4.805316 3.542103 5.751799 2.502580 22 O 4.316905 1.234867 2.927683 2.175177 6.471126 23 O 2.927683 3.386732 4.316907 2.175178 5.570508 21 22 23 21 H 0.000000 22 O 5.570507 0.000000 23 O 6.471125 4.333493 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.435239 0.634533 -0.722957 2 6 0 -2.435239 -0.634537 -0.722955 3 6 0 -1.261075 1.293145 -0.031122 4 6 0 -1.261074 -1.293146 -0.031119 5 6 0 0.189645 0.747784 -0.876876 6 6 0 0.189646 -0.747786 -0.876875 7 6 0 -1.181500 -0.755813 1.407005 8 1 0 -1.201538 -2.454354 0.133965 9 6 0 -1.181501 0.755816 1.407003 10 1 0 -0.254428 -1.096732 1.936305 11 1 0 -2.060710 -1.184054 1.951130 12 1 0 -0.254430 1.096738 1.936303 13 1 0 -2.060713 1.184056 1.951127 14 1 0 -1.201541 2.454354 0.133958 15 6 0 1.470848 1.147465 -0.176086 16 1 0 0.218694 1.161227 -1.918450 17 6 0 1.470849 -1.147464 -0.176086 18 1 0 0.218694 -1.161230 -1.918448 19 8 0 2.207341 0.000001 0.235234 20 1 0 -3.235646 1.251287 -1.140037 21 1 0 -3.235645 -1.251293 -1.140034 22 8 0 2.126025 -2.166746 0.062045 23 8 0 2.126023 2.166747 0.062045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3041087 0.8063618 0.6292306 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.5027181562 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.19D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680416932 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.88D-01 8.37D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.21D-02 5.56D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.85D-04 1.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.24D-06 1.59D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.54D-09 1.11D-05. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.83D-12 3.08D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.74D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 396 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20229 -19.15038 -19.15038 -10.33315 -10.33313 Alpha occ. eigenvalues -- -10.24990 -10.24963 -10.24648 -10.24645 -10.20939 Alpha occ. eigenvalues -- -10.20796 -10.20751 -10.20727 -1.11489 -1.04399 Alpha occ. eigenvalues -- -0.99334 -0.89219 -0.81925 -0.77786 -0.76381 Alpha occ. eigenvalues -- -0.68553 -0.63540 -0.61265 -0.60136 -0.57242 Alpha occ. eigenvalues -- -0.53498 -0.51470 -0.50449 -0.47890 -0.45505 Alpha occ. eigenvalues -- -0.45317 -0.44288 -0.43595 -0.42504 -0.42191 Alpha occ. eigenvalues -- -0.40561 -0.40069 -0.40018 -0.37852 -0.36747 Alpha occ. eigenvalues -- -0.33460 -0.33456 -0.30636 -0.30543 -0.30173 Alpha occ. eigenvalues -- -0.28726 -0.25891 Alpha virt. eigenvalues -- -0.04118 -0.03084 0.00469 0.04912 0.06852 Alpha virt. eigenvalues -- 0.09345 0.09733 0.10528 0.11055 0.13322 Alpha virt. eigenvalues -- 0.14174 0.14717 0.15315 0.15798 0.17300 Alpha virt. eigenvalues -- 0.17565 0.19685 0.20056 0.20149 0.23760 Alpha virt. eigenvalues -- 0.24053 0.25143 0.30632 0.30778 0.34063 Alpha virt. eigenvalues -- 0.35054 0.39795 0.41706 0.44967 0.45179 Alpha virt. eigenvalues -- 0.49430 0.51344 0.52498 0.54140 0.56449 Alpha virt. eigenvalues -- 0.56898 0.58018 0.58533 0.59576 0.61190 Alpha virt. eigenvalues -- 0.61469 0.62619 0.63378 0.66311 0.66399 Alpha virt. eigenvalues -- 0.69369 0.69665 0.69750 0.75431 0.76053 Alpha virt. eigenvalues -- 0.77339 0.77738 0.78831 0.80738 0.81624 Alpha virt. eigenvalues -- 0.82171 0.82834 0.83115 0.84627 0.84687 Alpha virt. eigenvalues -- 0.85007 0.85024 0.88876 0.89282 0.89933 Alpha virt. eigenvalues -- 0.94667 0.95862 0.97481 0.98357 1.00414 Alpha virt. eigenvalues -- 1.03041 1.06254 1.07337 1.08603 1.09408 Alpha virt. eigenvalues -- 1.11695 1.15002 1.16458 1.16676 1.24496 Alpha virt. eigenvalues -- 1.30340 1.32156 1.34052 1.36903 1.39527 Alpha virt. eigenvalues -- 1.40612 1.45795 1.49453 1.52874 1.54530 Alpha virt. eigenvalues -- 1.56155 1.56378 1.59982 1.60872 1.64591 Alpha virt. eigenvalues -- 1.66587 1.69483 1.70374 1.72729 1.73183 Alpha virt. eigenvalues -- 1.75403 1.77687 1.81027 1.82027 1.82644 Alpha virt. eigenvalues -- 1.84902 1.86552 1.87201 1.88328 1.90211 Alpha virt. eigenvalues -- 1.93360 1.95636 1.96107 1.98039 2.00012 Alpha virt. eigenvalues -- 2.00021 2.01565 2.03535 2.06009 2.09099 Alpha virt. eigenvalues -- 2.11569 2.14120 2.18972 2.22441 2.24982 Alpha virt. eigenvalues -- 2.25808 2.27243 2.30530 2.32872 2.32977 Alpha virt. eigenvalues -- 2.35065 2.39328 2.40059 2.43773 2.45033 Alpha virt. eigenvalues -- 2.50963 2.51253 2.55725 2.58333 2.63091 Alpha virt. eigenvalues -- 2.64345 2.64963 2.66564 2.68803 2.70763 Alpha virt. eigenvalues -- 2.71099 2.74750 2.77386 2.84691 2.91383 Alpha virt. eigenvalues -- 2.96213 2.99214 3.03712 3.06906 3.19312 Alpha virt. eigenvalues -- 4.01341 4.06488 4.08150 4.08912 4.23963 Alpha virt. eigenvalues -- 4.29332 4.31820 4.39581 4.47440 4.58045 Alpha virt. eigenvalues -- 4.62646 4.83286 4.99988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.880388 0.679435 0.386050 -0.045714 -0.028874 -0.020551 2 C 0.679435 4.880388 -0.045714 0.386050 -0.020551 -0.028874 3 C 0.386050 -0.045714 4.995734 -0.017429 0.300820 -0.030271 4 C -0.045714 0.386050 -0.017429 4.995734 -0.030271 0.300820 5 C -0.028874 -0.020551 0.300820 -0.030271 5.408815 0.245613 6 C -0.020551 -0.028874 -0.030271 0.300820 0.245613 5.408815 7 C -0.032283 -0.035810 -0.044524 0.364686 -0.017461 -0.029965 8 H 0.005261 -0.024642 0.000248 0.361152 0.003016 -0.028284 9 C -0.035810 -0.032283 0.364686 -0.044524 -0.029965 -0.017461 10 H 0.000871 0.004467 0.001928 -0.030779 0.001946 -0.008594 11 H 0.002310 -0.005345 0.002245 -0.035931 -0.000001 0.004428 12 H 0.004467 0.000871 -0.030779 0.001928 -0.008594 0.001946 13 H -0.005345 0.002310 -0.035931 0.002245 0.004428 -0.000001 14 H -0.024642 0.005261 0.361152 0.000248 -0.028284 0.003016 15 C 0.001894 0.000632 -0.013516 0.000267 0.259487 -0.036128 16 H -0.003057 0.000549 -0.015071 0.001869 0.361803 -0.035339 17 C 0.000632 0.001894 0.000267 -0.013516 -0.036128 0.259488 18 H 0.000549 -0.003057 0.001869 -0.015072 -0.035339 0.361803 19 O -0.000055 -0.000055 0.000062 0.000062 -0.079530 -0.079530 20 H 0.372459 -0.048680 -0.045838 0.005924 0.002422 -0.000140 21 H -0.048680 0.372459 0.005924 -0.045838 -0.000140 0.002422 22 O -0.000001 0.000009 -0.000014 0.000265 0.002319 -0.055335 23 O 0.000009 -0.000001 0.000265 -0.000014 -0.055335 0.002319 7 8 9 10 11 12 1 C -0.032283 0.005261 -0.035810 0.000871 0.002310 0.004467 2 C -0.035810 -0.024642 -0.032283 0.004467 -0.005345 0.000871 3 C -0.044524 0.000248 0.364686 0.001928 0.002245 -0.030779 4 C 0.364686 0.361152 -0.044524 -0.030779 -0.035931 0.001928 5 C -0.017461 0.003016 -0.029965 0.001946 -0.000001 -0.008594 6 C -0.029965 -0.028284 -0.017461 -0.008594 0.004428 0.001946 7 C 5.115426 -0.048772 0.334335 0.368658 0.371386 -0.038593 8 H -0.048772 0.585317 0.006093 -0.001461 -0.003808 -0.000186 9 C 0.334335 0.006093 5.115426 -0.038593 -0.031641 0.368658 10 H 0.368658 -0.001461 -0.038593 0.568055 -0.029902 -0.010923 11 H 0.371386 -0.003808 -0.031641 -0.029902 0.579710 0.004239 12 H -0.038593 -0.000186 0.368658 -0.010923 0.004239 0.568055 13 H -0.031641 -0.000156 0.371386 0.004239 -0.010999 -0.029902 14 H 0.006093 -0.000007 -0.048772 -0.000186 -0.000156 -0.001461 15 C 0.001303 -0.000032 -0.006967 -0.000410 -0.000024 0.007140 16 H 0.000031 -0.000078 0.002503 -0.000013 0.000009 0.000125 17 C -0.006967 -0.000353 0.001303 0.007140 0.000154 -0.000410 18 H 0.002503 -0.001167 0.000031 0.000125 -0.000078 -0.000013 19 O 0.000476 0.000037 0.000476 -0.000002 0.000008 -0.000002 20 H -0.000233 -0.000088 0.003730 0.000019 -0.000011 -0.000149 21 H 0.003730 -0.004188 -0.000233 -0.000149 0.000464 0.000019 22 O -0.001057 0.001338 0.000031 0.000787 -0.000006 -0.000009 23 O 0.000031 0.000000 -0.001057 -0.000009 0.000000 0.000787 13 14 15 16 17 18 1 C -0.005345 -0.024642 0.001894 -0.003057 0.000632 0.000549 2 C 0.002310 0.005261 0.000632 0.000549 0.001894 -0.003057 3 C -0.035931 0.361152 -0.013516 -0.015071 0.000267 0.001869 4 C 0.002245 0.000248 0.000267 0.001869 -0.013516 -0.015072 5 C 0.004428 -0.028284 0.259487 0.361803 -0.036128 -0.035339 6 C -0.000001 0.003016 -0.036128 -0.035339 0.259488 0.361803 7 C -0.031641 0.006093 0.001303 0.000031 -0.006967 0.002503 8 H -0.000156 -0.000007 -0.000032 -0.000078 -0.000353 -0.001167 9 C 0.371386 -0.048772 -0.006967 0.002503 0.001303 0.000031 10 H 0.004239 -0.000186 -0.000410 -0.000013 0.007140 0.000125 11 H -0.010999 -0.000156 -0.000024 0.000009 0.000154 -0.000078 12 H -0.029902 -0.001461 0.007140 0.000125 -0.000410 -0.000013 13 H 0.579710 -0.003808 0.000154 -0.000078 -0.000024 0.000009 14 H -0.003808 0.585317 -0.000353 -0.001167 -0.000032 -0.000078 15 C 0.000154 -0.000353 4.442801 -0.032308 -0.017342 0.003938 16 H -0.000078 -0.001167 -0.032308 0.529833 0.003938 -0.007359 17 C -0.000024 -0.000032 -0.017342 0.003938 4.442800 -0.032308 18 H 0.000009 -0.000078 0.003938 -0.007359 -0.032308 0.529833 19 O 0.000008 0.000037 0.213949 0.001804 0.213949 0.001804 20 H 0.000464 -0.004188 -0.000060 0.000272 0.000005 0.000010 21 H -0.000011 -0.000088 0.000005 0.000010 -0.000060 0.000272 22 O 0.000000 0.000000 0.001328 -0.000014 0.584155 -0.000877 23 O -0.000006 0.001338 0.584155 -0.000877 0.001328 -0.000014 19 20 21 22 23 1 C -0.000055 0.372459 -0.048680 -0.000001 0.000009 2 C -0.000055 -0.048680 0.372459 0.000009 -0.000001 3 C 0.000062 -0.045838 0.005924 -0.000014 0.000265 4 C 0.000062 0.005924 -0.045838 0.000265 -0.000014 5 C -0.079530 0.002422 -0.000140 0.002319 -0.055335 6 C -0.079530 -0.000140 0.002422 -0.055335 0.002319 7 C 0.000476 -0.000233 0.003730 -0.001057 0.000031 8 H 0.000037 -0.000088 -0.004188 0.001338 0.000000 9 C 0.000476 0.003730 -0.000233 0.000031 -0.001057 10 H -0.000002 0.000019 -0.000149 0.000787 -0.000009 11 H 0.000008 -0.000011 0.000464 -0.000006 0.000000 12 H -0.000002 -0.000149 0.000019 -0.000009 0.000787 13 H 0.000008 0.000464 -0.000011 0.000000 -0.000006 14 H 0.000037 -0.004188 -0.000088 0.000000 0.001338 15 C 0.213949 -0.000060 0.000005 0.001328 0.584155 16 H 0.001804 0.000272 0.000010 -0.000014 -0.000877 17 C 0.213949 0.000005 -0.000060 0.584155 0.001328 18 H 0.001804 0.000010 0.000272 -0.000877 -0.000014 19 O 8.345008 0.000000 0.000000 -0.098257 -0.098257 20 H 0.000000 0.575286 -0.008174 0.000000 0.000000 21 H 0.000000 -0.008174 0.575286 0.000000 0.000000 22 O -0.098257 0.000000 0.000000 8.017570 -0.000076 23 O -0.098257 0.000000 0.000000 -0.000076 8.017571 Mulliken charges: 1 1 C -0.089312 2 C -0.089312 3 C -0.142161 4 C -0.142161 5 C -0.220196 6 C -0.220196 7 C -0.281349 8 H 0.150761 9 C -0.281349 10 H 0.162787 11 H 0.152951 12 H 0.162787 13 H 0.152951 14 H 0.150761 15 C 0.590087 16 H 0.192613 17 C 0.590087 18 H 0.192613 19 O -0.421995 20 H 0.146971 21 H 0.146971 22 O -0.452156 23 O -0.452156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057660 2 C 0.057660 3 C 0.008600 4 C 0.008600 5 C -0.027583 6 C -0.027583 7 C 0.034389 9 C 0.034389 15 C 0.590087 17 C 0.590087 19 O -0.421995 22 O -0.452156 23 O -0.452156 APT charges: 1 1 C -0.580936 2 C -0.580935 3 C -0.629944 4 C -0.629944 5 C -0.552443 6 C -0.552443 7 C -0.843298 8 H 0.493859 9 C -0.843299 10 H 0.330803 11 H 0.591154 12 H 0.330803 13 H 0.591154 14 H 0.493859 15 C -0.523492 16 H 0.536688 17 C -0.523492 18 H 0.536688 19 O 0.030352 20 H 0.699369 21 H 0.699369 22 O 0.463064 23 O 0.463063 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.118433 2 C 0.118435 3 C -0.136084 4 C -0.136085 5 C -0.015755 6 C -0.015755 7 C 0.078659 9 C 0.078657 15 C -0.523492 17 C -0.523492 19 O 0.030352 22 O 0.463064 23 O 0.463063 Electronic spatial extent (au): = 1943.3836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.2736 Y= 0.0000 Z= -1.5450 Tot= 6.4610 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.7932 YY= -83.0554 ZZ= -69.7124 XY= 0.0000 XZ= -2.4994 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9396 YY= -4.2017 ZZ= 9.1413 XY= 0.0000 XZ= -2.4994 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.6362 YYY= 0.0000 ZZZ= -1.8605 XYY= -28.5229 XXY= 0.0000 XXZ= -8.8500 XZZ= 8.9771 YZZ= 0.0000 YYZ= -1.3092 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1369.2087 YYYY= -816.1794 ZZZZ= -371.5267 XXXY= 0.0001 XXXZ= 8.8365 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.3560 ZZZY= 0.0000 XXYY= -395.8648 XXZZ= -274.5902 YYZZ= -182.1571 XXYZ= 0.0000 YYXZ= -1.2756 ZZXY= 0.0000 N-N= 8.145027181562D+02 E-N=-3.055774987041D+03 KE= 6.065034827757D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 167.093 0.000 191.858 9.765 0.000 122.883 Calling FoFJK, ICntrl= 100147 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 -0.001787982 -0.003406849 0.111525289 2 6 -0.001788069 -0.003407243 -0.111525186 3 6 0.002726884 -0.044657777 0.031978187 4 6 0.002726741 -0.044657610 -0.031978251 5 6 -0.007931165 0.031155073 0.039075826 6 6 -0.007930857 0.031155380 -0.039075661 7 6 -0.016213959 -0.001095445 -0.016446682 8 1 0.024719137 0.007254366 0.039693637 9 6 -0.016214340 -0.001095105 0.016446766 10 1 0.009304758 0.014081769 -0.004005513 11 1 0.003769371 -0.012573341 0.005727670 12 1 0.009304869 0.014081831 0.004005454 13 1 0.003769453 -0.012573541 -0.005727669 14 1 0.024719095 0.007254371 -0.039693700 15 6 -0.031880531 -0.081512769 0.025834097 16 1 -0.018208373 0.005701077 -0.000276106 17 6 -0.031880491 -0.081512928 -0.025834107 18 1 -0.018208450 0.005701029 0.000276077 19 8 0.024870790 0.063491099 0.000000099 20 1 0.000454261 -0.003333389 -0.002376329 21 1 0.000454274 -0.003333239 0.002376260 22 8 0.022612237 0.056641605 0.015908991 23 8 0.022612348 0.056641635 -0.015909148 ------------------------------------------------------------------- Cartesian Forces: Max 0.111525289 RMS 0.032447993 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090906773 RMS 0.015334542 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00031 0.00318 0.00471 0.01077 0.01361 Eigenvalues --- 0.01416 0.02040 0.02114 0.02216 0.02720 Eigenvalues --- 0.02885 0.02914 0.03548 0.03730 0.03977 Eigenvalues --- 0.04062 0.04198 0.04237 0.04362 0.04718 Eigenvalues --- 0.04754 0.05134 0.05934 0.07029 0.07154 Eigenvalues --- 0.07562 0.07768 0.08002 0.08588 0.09933 Eigenvalues --- 0.10866 0.10873 0.11316 0.11425 0.12046 Eigenvalues --- 0.12637 0.15907 0.16716 0.18093 0.20407 Eigenvalues --- 0.21051 0.21233 0.22158 0.23730 0.24254 Eigenvalues --- 0.24491 0.24657 0.27078 0.28469 0.28518 Eigenvalues --- 0.28908 0.28981 0.29241 0.29375 0.29450 Eigenvalues --- 0.30355 0.30702 0.34662 0.34783 0.36950 Eigenvalues --- 0.73340 0.74375 0.767111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D61 D55 D59 D58 D60 1 0.18625 0.16763 0.16762 0.16709 0.16709 D82 D53 D56 D54 D57 1 0.15377 0.14900 0.14847 0.14847 0.14794 QST in optimization variable space. Eigenvectors 1 and 35 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.22526 -0.22526 -0.12901 0.12046 2 R2 0.00332 -0.00332 0.00000 0.00318 3 R3 0.00000 0.00000 0.00341 0.00471 4 R4 0.00332 -0.00332 -0.00246 0.01077 5 R5 0.00000 0.00000 0.00000 0.01361 6 R6 -0.52699 0.52699 0.00000 0.01416 7 R7 -0.01714 0.01714 0.00000 0.02040 8 R8 -0.12796 0.12796 -0.00089 0.02114 9 R9 -0.52699 0.52699 0.00378 0.02216 10 R10 -0.01714 0.01714 0.00000 0.02720 11 R11 -0.12796 0.12796 -0.00151 0.02885 12 R12 0.13348 -0.13348 0.00000 0.02914 13 R13 0.00135 -0.00135 -0.00656 0.03548 14 R14 0.00000 0.00000 0.00000 0.03730 15 R15 0.00135 -0.00135 0.00000 0.03977 16 R16 0.00000 0.00000 0.00000 0.04062 17 R17 -0.00397 0.00397 -0.00120 0.04198 18 R18 0.00000 0.00000 0.00000 0.04237 19 R19 0.00000 0.00000 -0.00265 0.04362 20 R20 0.00000 0.00000 0.00000 0.04718 21 R21 0.00000 0.00000 0.00670 0.04754 22 R22 -0.08343 0.08343 0.00187 0.05134 23 R23 -0.03398 0.03398 0.00000 0.05934 24 R24 -0.08343 0.08343 -0.00196 0.07029 25 R25 -0.03398 0.03398 0.00000 0.07154 26 A1 -0.03856 0.03856 0.00000 0.07562 27 A2 0.03839 -0.03839 -0.00500 0.07768 28 A3 0.00091 -0.00091 0.00000 0.08002 29 A4 -0.03856 0.03856 -0.00199 0.08588 30 A5 0.03839 -0.03839 -0.01098 0.09933 31 A6 0.00091 -0.00091 0.01329 0.10866 32 A7 0.00013 -0.00013 0.00000 0.10873 33 A8 -0.03542 0.03542 0.00387 0.11316 34 A9 -0.08392 0.08392 0.00000 0.11425 35 A10 0.03700 -0.03700 0.00000 0.00031 36 A11 0.04569 -0.04569 0.00000 0.12637 37 A12 0.05058 -0.05058 -0.00811 0.15907 38 A13 0.00013 -0.00013 0.00000 0.16716 39 A14 -0.03542 0.03542 0.00000 0.18093 40 A15 -0.08392 0.08392 -0.02363 0.20407 41 A16 0.03700 -0.03700 0.00000 0.21051 42 A17 0.04569 -0.04569 0.00342 0.21233 43 A18 0.05058 -0.05058 0.00000 0.22158 44 A19 0.03491 -0.03491 0.00000 0.23730 45 A20 -0.00007 0.00007 0.00000 0.24254 46 A21 0.00342 -0.00342 0.00419 0.24491 47 A22 -0.04066 0.04066 -0.01982 0.24657 48 A23 0.00363 -0.00363 -0.00815 0.27078 49 A24 -0.00312 0.00312 0.00000 0.28469 50 A25 0.03491 -0.03491 0.00338 0.28518 51 A26 -0.00007 0.00007 0.00004 0.28908 52 A27 0.00342 -0.00342 0.00000 0.28981 53 A28 -0.04066 0.04066 0.01272 0.29241 54 A29 0.00363 -0.00363 -0.00866 0.29375 55 A30 -0.00312 0.00312 0.00000 0.29450 56 A31 0.00835 -0.00835 -0.01494 0.30355 57 A32 -0.06573 0.06573 0.00000 0.30702 58 A33 0.05196 -0.05196 -0.00232 0.34662 59 A34 0.03339 -0.03339 0.00000 0.34783 60 A35 -0.03131 0.03131 0.04137 0.36950 61 A36 0.00022 -0.00022 0.03095 0.73340 62 A37 0.00835 -0.00835 0.00000 0.74375 63 A38 -0.06572 0.06572 -0.02249 0.76711 64 A39 0.05196 -0.05196 0.000001000.00000 65 A40 0.03339 -0.03339 0.000001000.00000 66 A41 -0.03131 0.03131 0.000001000.00000 67 A42 0.00022 -0.00022 0.000001000.00000 68 A43 0.02658 -0.02658 0.000001000.00000 69 A44 -0.15454 0.15454 0.000001000.00000 70 A45 0.13559 -0.13559 0.000001000.00000 71 A46 0.02658 -0.02658 0.000001000.00000 72 A47 -0.15454 0.15454 0.000001000.00000 73 A48 0.13559 -0.13559 0.000001000.00000 74 A49 0.02774 -0.02774 0.000001000.00000 75 D1 0.00000 0.00000 0.000001000.00000 76 D2 0.01635 -0.01635 0.000001000.00000 77 D3 -0.01635 0.01635 0.000001000.00000 78 D4 0.00000 0.00000 0.000001000.00000 79 D5 -0.02055 0.02055 0.000001000.00000 80 D6 -0.04639 0.04639 0.000001000.00000 81 D7 -0.02444 0.02444 0.000001000.00000 82 D8 -0.00373 0.00373 0.000001000.00000 83 D9 -0.02956 0.02956 0.000001000.00000 84 D10 -0.00762 0.00762 0.000001000.00000 85 D11 0.02055 -0.02055 0.000001000.00000 86 D12 0.04639 -0.04639 0.000001000.00000 87 D13 0.02444 -0.02444 0.000001000.00000 88 D14 0.00372 -0.00372 0.000001000.00000 89 D15 0.02956 -0.02956 0.000001000.00000 90 D16 0.00761 -0.00761 0.000001000.00000 91 D17 -0.02583 0.02583 0.000001000.00000 92 D18 0.00199 -0.00199 0.000001000.00000 93 D19 0.00359 -0.00359 0.000001000.00000 94 D20 -0.04880 0.04880 0.000001000.00000 95 D21 -0.02097 0.02097 0.000001000.00000 96 D22 -0.01938 0.01938 0.000001000.00000 97 D23 0.04875 -0.04875 0.000001000.00000 98 D24 0.07658 -0.07658 0.000001000.00000 99 D25 0.07817 -0.07817 0.000001000.00000 100 D26 0.06941 -0.06941 0.000001000.00000 101 D27 0.07359 -0.07359 0.000001000.00000 102 D28 0.07007 -0.07007 0.000001000.00000 103 D29 0.06797 -0.06797 0.000001000.00000 104 D30 0.07216 -0.07216 0.000001000.00000 105 D31 0.06864 -0.06864 0.000001000.00000 106 D32 -0.01970 0.01970 0.000001000.00000 107 D33 -0.01551 0.01551 0.000001000.00000 108 D34 -0.01903 0.01903 0.000001000.00000 109 D35 0.02583 -0.02583 0.000001000.00000 110 D36 -0.00199 0.00199 0.000001000.00000 111 D37 -0.00359 0.00359 0.000001000.00000 112 D38 0.04880 -0.04880 0.000001000.00000 113 D39 0.02097 -0.02097 0.000001000.00000 114 D40 0.01938 -0.01938 0.000001000.00000 115 D41 -0.04875 0.04875 0.000001000.00000 116 D42 -0.07658 0.07658 0.000001000.00000 117 D43 -0.07817 0.07817 0.000001000.00000 118 D44 -0.06941 0.06941 0.000001000.00000 119 D45 -0.07359 0.07359 0.000001000.00000 120 D46 -0.07007 0.07007 0.000001000.00000 121 D47 -0.06797 0.06797 0.000001000.00000 122 D48 -0.07216 0.07216 0.000001000.00000 123 D49 -0.06864 0.06864 0.000001000.00000 124 D50 0.01970 -0.01970 0.000001000.00000 125 D51 0.01551 -0.01551 0.000001000.00000 126 D52 0.01903 -0.01903 0.000001000.00000 127 D53 0.00000 0.00000 0.000001000.00000 128 D54 0.00421 -0.00421 0.000001000.00000 129 D55 0.02989 -0.02989 0.000001000.00000 130 D56 -0.00422 0.00422 0.000001000.00000 131 D57 0.00000 0.00000 0.000001000.00000 132 D58 0.02567 -0.02567 0.000001000.00000 133 D59 -0.02989 0.02989 0.000001000.00000 134 D60 -0.02567 0.02567 0.000001000.00000 135 D61 0.00000 0.00000 0.000001000.00000 136 D62 -0.00713 0.00713 0.000001000.00000 137 D63 0.10054 -0.10054 0.000001000.00000 138 D64 -0.02395 0.02395 0.000001000.00000 139 D65 0.08372 -0.08372 0.000001000.00000 140 D66 -0.00507 0.00507 0.000001000.00000 141 D67 0.10260 -0.10260 0.000001000.00000 142 D68 0.00713 -0.00713 0.000001000.00000 143 D69 -0.10054 0.10054 0.000001000.00000 144 D70 0.02395 -0.02395 0.000001000.00000 145 D71 -0.08372 0.08372 0.000001000.00000 146 D72 0.00507 -0.00507 0.000001000.00000 147 D73 -0.10260 0.10260 0.000001000.00000 148 D74 0.00000 0.00000 0.000001000.00000 149 D75 0.05426 -0.05426 0.000001000.00000 150 D76 0.05088 -0.05088 0.000001000.00000 151 D77 -0.05426 0.05426 0.000001000.00000 152 D78 0.00000 0.00000 0.000001000.00000 153 D79 -0.00337 0.00337 0.000001000.00000 154 D80 -0.05089 0.05089 0.000001000.00000 155 D81 0.00337 -0.00337 0.000001000.00000 156 D82 0.00000 0.00000 0.000001000.00000 157 D83 0.03927 -0.03927 0.000001000.00000 158 D84 -0.01544 0.01544 0.000001000.00000 159 D85 -0.03928 0.03928 0.000001000.00000 160 D86 0.01544 -0.01544 0.000001000.00000 RFO step: Lambda0=2.026112050D-01 Lambda=-1.82361840D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.216 Iteration 1 RMS(Cart)= 0.02945042 RMS(Int)= 0.00059636 Iteration 2 RMS(Cart)= 0.00047292 RMS(Int)= 0.00021968 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00021968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39819 0.09091 0.00000 -0.06645 -0.06672 2.33147 R2 2.86034 -0.01373 0.00000 -0.00812 -0.00825 2.85209 R3 2.06577 -0.00357 0.00000 -0.00116 -0.00116 2.06461 R4 2.86034 -0.01373 0.00000 -0.00812 -0.00825 2.85209 R5 2.06577 -0.00357 0.00000 -0.00116 -0.00116 2.06461 R6 3.33648 -0.04733 0.00000 0.18133 0.18142 3.51790 R7 2.90506 0.00702 0.00000 0.00848 0.00847 2.91352 R8 2.21928 -0.04309 0.00000 0.02728 0.02728 2.24656 R9 3.33648 -0.04733 0.00000 0.18133 0.18142 3.51790 R10 2.90506 0.00702 0.00000 0.00848 0.00847 2.91352 R11 2.21928 -0.04309 0.00000 0.02728 0.02728 2.24656 R12 2.82622 0.03157 0.00000 -0.04381 -0.04342 2.78280 R13 2.86113 -0.00888 0.00000 -0.00337 -0.00335 2.85778 R14 2.11839 -0.01727 0.00000 -0.00639 -0.00639 2.11201 R15 2.86113 -0.00888 0.00000 -0.00337 -0.00335 2.85778 R16 2.11839 -0.01727 0.00000 -0.00639 -0.00639 2.11201 R17 2.85656 0.02642 0.00000 0.00781 0.00777 2.86434 R18 2.11771 -0.01484 0.00000 -0.00538 -0.00538 2.11233 R19 2.11487 -0.01398 0.00000 -0.00475 -0.00475 2.11011 R20 2.11771 -0.01484 0.00000 -0.00538 -0.00538 2.11233 R21 2.11487 -0.01398 0.00000 -0.00475 -0.00475 2.11011 R22 2.69130 -0.00706 0.00000 0.02659 0.02652 2.71782 R23 2.33356 -0.04756 0.00000 0.00310 0.00310 2.33666 R24 2.69130 -0.00706 0.00000 0.02659 0.02652 2.71782 R25 2.33356 -0.04756 0.00000 0.00310 0.00310 2.33666 A1 2.02097 -0.00692 0.00000 0.01378 0.01352 2.03449 A2 2.17026 0.00307 0.00000 -0.01651 -0.01637 2.15388 A3 2.09080 0.00398 0.00000 0.00277 0.00290 2.09370 A4 2.02097 -0.00692 0.00000 0.01378 0.01352 2.03448 A5 2.17026 0.00307 0.00000 -0.01651 -0.01637 2.15388 A6 2.09080 0.00398 0.00000 0.00277 0.00290 2.09370 A7 1.85880 0.00014 0.00000 -0.00368 -0.00346 1.85534 A8 1.89194 0.00637 0.00000 0.02010 0.02006 1.91200 A9 2.13390 -0.00944 0.00000 0.02889 0.02878 2.16267 A10 1.87300 -0.00882 0.00000 -0.01917 -0.01948 1.85352 A11 1.90826 0.00279 0.00000 -0.02068 -0.02075 1.88751 A12 1.78389 0.00857 0.00000 -0.01075 -0.01140 1.77249 A13 1.85880 0.00014 0.00000 -0.00368 -0.00346 1.85534 A14 1.89194 0.00637 0.00000 0.02010 0.02006 1.91200 A15 2.13390 -0.00944 0.00000 0.02889 0.02878 2.16267 A16 1.87300 -0.00882 0.00000 -0.01917 -0.01948 1.85352 A17 1.90826 0.00279 0.00000 -0.02068 -0.02075 1.88751 A18 1.78389 0.00857 0.00000 -0.01075 -0.01140 1.77249 A19 1.88481 0.00646 0.00000 -0.01115 -0.01094 1.87387 A20 1.97365 -0.00665 0.00000 -0.00274 -0.00274 1.97090 A21 1.93098 -0.00473 0.00000 -0.01037 -0.01035 1.92063 A22 1.83794 0.00126 0.00000 0.01518 0.01513 1.85308 A23 1.94853 0.00115 0.00000 0.00351 0.00319 1.95172 A24 1.88680 0.00276 0.00000 0.00687 0.00676 1.89356 A25 1.88481 0.00646 0.00000 -0.01115 -0.01094 1.87387 A26 1.97365 -0.00665 0.00000 -0.00274 -0.00275 1.97090 A27 1.93098 -0.00473 0.00000 -0.01037 -0.01035 1.92063 A28 1.83794 0.00126 0.00000 0.01518 0.01513 1.85308 A29 1.94853 0.00115 0.00000 0.00351 0.00320 1.95172 A30 1.88680 0.00276 0.00000 0.00687 0.00676 1.89356 A31 1.92787 0.00221 0.00000 -0.00299 -0.00337 1.92450 A32 1.95880 -0.00624 0.00000 0.02116 0.02131 1.98010 A33 1.85503 0.00196 0.00000 -0.01747 -0.01730 1.83773 A34 1.87991 0.00356 0.00000 -0.01036 -0.01032 1.86959 A35 1.96346 -0.00030 0.00000 0.01258 0.01272 1.97618 A36 1.87954 -0.00150 0.00000 -0.00192 -0.00187 1.87766 A37 1.92787 0.00221 0.00000 -0.00299 -0.00337 1.92450 A38 1.95880 -0.00624 0.00000 0.02116 0.02131 1.98010 A39 1.85503 0.00196 0.00000 -0.01747 -0.01730 1.83773 A40 1.87991 0.00356 0.00000 -0.01036 -0.01032 1.86959 A41 1.96346 -0.00030 0.00000 0.01258 0.01272 1.97618 A42 1.87954 -0.00150 0.00000 -0.00192 -0.00187 1.87766 A43 1.93756 -0.01544 0.00000 -0.01367 -0.01366 1.92390 A44 2.42816 -0.03938 0.00000 0.04145 0.04116 2.46932 A45 1.91238 0.05482 0.00000 -0.03092 -0.03101 1.88136 A46 1.93756 -0.01544 0.00000 -0.01367 -0.01366 1.92390 A47 2.42816 -0.03938 0.00000 0.04145 0.04116 2.46932 A48 1.91238 0.05482 0.00000 -0.03092 -0.03101 1.88136 A49 1.87372 0.02835 0.00000 -0.00292 -0.00290 1.87082 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.08951 0.00311 0.00000 0.00103 0.00110 3.09061 D3 -3.08951 -0.00311 0.00000 -0.00103 -0.00110 -3.09061 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.04609 -0.00403 0.00000 0.00830 0.00811 1.05420 D6 -0.96443 0.00305 0.00000 0.02267 0.02285 -0.94157 D7 -3.02856 -0.00775 0.00000 -0.00119 -0.00149 -3.03006 D8 -2.14505 -0.00108 0.00000 0.00865 0.00854 -2.13652 D9 2.12762 0.00599 0.00000 0.02301 0.02328 2.15090 D10 0.06348 -0.00480 0.00000 -0.00084 -0.00107 0.06242 D11 -1.04609 0.00403 0.00000 -0.00830 -0.00811 -1.05420 D12 0.96443 -0.00305 0.00000 -0.02267 -0.02285 0.94157 D13 3.02856 0.00775 0.00000 0.00119 0.00149 3.03006 D14 2.14505 0.00108 0.00000 -0.00865 -0.00854 2.13652 D15 -2.12762 -0.00599 0.00000 -0.02301 -0.02328 -2.15090 D16 -0.06348 0.00480 0.00000 0.00084 0.00107 -0.06242 D17 -0.96020 -0.00444 0.00000 0.00782 0.00777 -0.95244 D18 -2.98672 -0.00629 0.00000 -0.00218 -0.00230 -2.98902 D19 1.17709 -0.00175 0.00000 -0.00158 -0.00161 1.17548 D20 1.06307 -0.00127 0.00000 0.01997 0.01984 1.08291 D21 -0.96344 -0.00311 0.00000 0.00996 0.00977 -0.95367 D22 -3.08283 0.00143 0.00000 0.01056 0.01046 -3.07236 D23 2.98520 0.00561 0.00000 -0.01134 -0.01131 2.97389 D24 0.95869 0.00377 0.00000 -0.02134 -0.02138 0.93731 D25 -1.16069 0.00831 0.00000 -0.02074 -0.02069 -1.18138 D26 0.91026 0.00264 0.00000 -0.03024 -0.03011 0.88015 D27 3.00841 0.00451 0.00000 -0.03130 -0.03130 2.97711 D28 -1.22442 0.00050 0.00000 -0.03286 -0.03287 -1.25729 D29 -1.09096 0.00381 0.00000 -0.02616 -0.02583 -1.11679 D30 1.00719 0.00567 0.00000 -0.02723 -0.02702 0.98017 D31 3.05754 0.00167 0.00000 -0.02878 -0.02859 3.02895 D32 -3.09774 0.00027 0.00000 0.00905 0.00904 -3.08869 D33 -0.99958 0.00214 0.00000 0.00799 0.00785 -0.99173 D34 1.05077 -0.00186 0.00000 0.00643 0.00628 1.05705 D35 0.96020 0.00444 0.00000 -0.00782 -0.00777 0.95244 D36 2.98672 0.00629 0.00000 0.00218 0.00230 2.98902 D37 -1.17709 0.00175 0.00000 0.00158 0.00161 -1.17548 D38 -1.06307 0.00127 0.00000 -0.01997 -0.01984 -1.08291 D39 0.96345 0.00311 0.00000 -0.00997 -0.00977 0.95367 D40 3.08283 -0.00143 0.00000 -0.01057 -0.01046 3.07237 D41 -2.98520 -0.00561 0.00000 0.01134 0.01131 -2.97389 D42 -0.95869 -0.00377 0.00000 0.02134 0.02138 -0.93731 D43 1.16069 -0.00831 0.00000 0.02074 0.02069 1.18139 D44 -0.91026 -0.00264 0.00000 0.03024 0.03011 -0.88015 D45 -3.00841 -0.00451 0.00000 0.03130 0.03130 -2.97711 D46 1.22442 -0.00050 0.00000 0.03286 0.03287 1.25729 D47 1.09096 -0.00381 0.00000 0.02616 0.02583 1.11679 D48 -1.00719 -0.00567 0.00000 0.02722 0.02702 -0.98017 D49 -3.05754 -0.00167 0.00000 0.02878 0.02859 -3.02895 D50 3.09774 -0.00027 0.00000 -0.00905 -0.00904 3.08869 D51 0.99959 -0.00214 0.00000 -0.00799 -0.00785 0.99173 D52 -1.05077 0.00186 0.00000 -0.00643 -0.00628 -1.05705 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11326 0.00377 0.00000 0.00070 0.00072 -2.11254 D55 2.12650 -0.00084 0.00000 -0.01816 -0.01810 2.10839 D56 2.11325 -0.00377 0.00000 -0.00069 -0.00072 2.11254 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.04344 -0.00462 0.00000 -0.01886 -0.01882 -2.06226 D59 -2.12650 0.00084 0.00000 0.01817 0.01810 -2.10839 D60 2.04343 0.00462 0.00000 0.01886 0.01882 2.06226 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.04855 0.00405 0.00000 -0.00059 -0.00065 2.04790 D63 -1.21835 0.00849 0.00000 -0.04265 -0.04282 -1.26117 D64 -0.00559 -0.00102 0.00000 0.00488 0.00464 -0.00096 D65 3.01069 0.00342 0.00000 -0.03718 -0.03753 2.97315 D66 -2.09053 -0.00441 0.00000 -0.01068 -0.01082 -2.10135 D67 0.92575 0.00003 0.00000 -0.05275 -0.05299 0.87277 D68 -2.04855 -0.00405 0.00000 0.00059 0.00065 -2.04790 D69 1.21836 -0.00849 0.00000 0.04265 0.04282 1.26117 D70 0.00559 0.00102 0.00000 -0.00488 -0.00464 0.00096 D71 -3.01069 -0.00342 0.00000 0.03718 0.03753 -2.97315 D72 2.09053 0.00441 0.00000 0.01068 0.01082 2.10135 D73 -0.92575 -0.00003 0.00000 0.05275 0.05299 -0.87277 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.14485 0.00402 0.00000 -0.01753 -0.01748 -2.16233 D76 2.06971 0.00376 0.00000 -0.01589 -0.01591 2.05380 D77 2.14485 -0.00402 0.00000 0.01753 0.01748 2.16233 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.06863 -0.00026 0.00000 0.00164 0.00157 -2.06706 D80 -2.06971 -0.00376 0.00000 0.01589 0.01591 -2.05380 D81 2.06863 0.00026 0.00000 -0.00164 -0.00157 2.06706 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 0.00911 0.00183 0.00000 -0.00801 -0.00756 0.00155 D84 -3.04557 0.00442 0.00000 0.01596 0.01477 -3.03080 D85 -0.00911 -0.00183 0.00000 0.00801 0.00756 -0.00155 D86 3.04557 -0.00442 0.00000 -0.01596 -0.01477 3.03080 Item Value Threshold Converged? Maximum Force 0.090907 0.000450 NO RMS Force 0.015335 0.000300 NO Maximum Displacement 0.119074 0.001800 NO RMS Displacement 0.029454 0.001200 NO Predicted change in Energy= 4.126050D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775310 2.480414 0.616881 2 6 0 0.775310 2.480414 -0.616881 3 6 0 0.047746 1.343367 1.291900 4 6 0 0.047746 1.343367 -1.291899 5 6 0 0.891699 -0.220147 0.736297 6 6 0 0.891699 -0.220147 -0.736297 7 6 0 -1.396496 1.265678 -0.757871 8 1 0 -0.128143 1.272231 -2.465490 9 6 0 -1.396496 1.265678 0.757871 10 1 0 -1.943707 0.348203 -1.086913 11 1 0 -1.921192 2.147506 -1.198237 12 1 0 -1.943707 0.348203 1.086913 13 1 0 -1.921192 2.147506 1.198237 14 1 0 -0.128143 1.272231 2.465490 15 6 0 0.152327 -1.470290 1.157533 16 1 0 1.928271 -0.264369 1.151810 17 6 0 0.152327 -1.470289 -1.157533 18 1 0 1.928271 -0.264369 -1.151810 19 8 0 -0.283300 -2.204317 0.000000 20 1 0 1.227080 3.272678 1.218437 21 1 0 1.227080 3.272678 -1.218437 22 8 0 -0.101914 -2.153756 -2.156124 23 8 0 -0.101914 -2.153756 2.156124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.233762 0.000000 3 C 1.509263 2.337877 0.000000 4 C 2.337877 1.509263 2.583799 0.000000 5 C 2.705704 3.022857 1.861593 2.696370 0.000000 6 C 3.022857 2.705705 2.696370 1.861593 1.472593 7 C 2.842933 2.492429 2.508671 1.541771 3.110635 8 H 3.431755 2.386061 3.762177 1.188828 3.676779 9 C 2.492429 2.842933 1.541771 2.508671 2.728366 10 H 3.852569 3.487163 3.258065 2.235678 3.418573 11 H 3.267507 2.778475 3.274773 2.128880 4.154583 12 H 3.487163 3.852569 2.235678 3.258065 2.912985 13 H 2.778475 3.267507 2.128880 3.274773 3.705608 14 H 2.386061 3.431755 1.188828 3.762177 2.501476 15 C 4.035897 4.375467 2.818803 3.731932 1.512272 16 H 3.024781 3.462863 2.478066 3.477485 1.117626 17 C 4.375467 4.035897 3.731932 2.818803 2.386654 18 H 3.462863 3.024781 3.477485 2.478066 2.154387 19 O 4.842303 4.842303 3.790073 3.790073 2.420678 20 H 1.092543 2.049432 2.262403 3.378589 3.541860 21 H 2.049432 1.092543 3.378589 2.262403 4.016627 22 O 5.471253 4.961282 4.913363 3.605433 3.618316 23 O 4.961282 5.471253 3.605433 4.913363 2.596540 6 7 8 9 10 6 C 0.000000 7 C 2.728366 0.000000 8 H 2.501476 2.127140 0.000000 9 C 3.110635 1.515742 3.463931 0.000000 10 H 2.912985 1.117797 2.459792 2.131767 0.000000 11 H 3.705608 1.116624 2.363697 2.208910 1.802884 12 H 3.418574 2.131767 4.095079 1.117797 2.173826 13 H 4.154583 2.208910 4.171813 1.116624 2.908592 14 H 3.676780 3.463931 4.930980 2.127140 4.095079 15 C 2.386654 3.681460 4.552623 3.169243 3.569007 16 H 2.154387 4.128196 4.435633 3.681074 4.514348 17 C 1.512272 3.169243 3.051366 3.681460 2.775835 18 H 1.117626 3.681074 2.883701 4.128196 3.920672 19 O 2.420678 3.722155 4.264868 3.722155 3.233217 20 H 4.016628 3.849285 4.405648 3.335165 4.890919 21 H 3.541860 3.335165 2.719110 3.849285 4.315524 22 O 2.596540 3.914535 3.440026 4.675451 3.285607 23 O 3.618316 4.675451 5.753033 3.914535 4.491024 11 12 13 14 15 11 H 0.000000 12 H 2.908592 0.000000 13 H 2.396473 1.802884 0.000000 14 H 4.171813 2.459792 2.363697 0.000000 15 C 4.789319 2.775835 4.170082 3.051366 0.000000 16 H 5.114512 3.920672 4.542870 2.883701 2.146684 17 C 4.170082 3.569008 4.789319 4.552623 2.315067 18 H 4.542870 4.514348 5.114512 4.435633 3.152981 19 O 4.801753 3.233217 4.801753 4.264868 1.438211 20 H 4.125281 4.315524 3.343357 2.719110 4.863594 21 H 3.343358 4.890919 4.125281 4.405648 5.412585 22 O 4.767408 4.491024 5.749989 5.753033 3.392947 23 O 5.749989 3.285607 4.767408 3.440026 1.236507 16 17 18 19 20 16 H 0.000000 17 C 3.152981 0.000000 18 H 2.303621 2.146684 0.000000 19 O 3.159289 1.438211 3.159289 0.000000 20 H 3.606496 5.412585 4.315141 5.810621 0.000000 21 H 4.315141 4.863594 3.606496 5.810621 2.436874 22 O 4.316696 1.236507 2.949589 2.164331 6.526874 23 O 2.949590 3.392948 4.316696 2.164331 5.664951 21 22 23 21 H 0.000000 22 O 5.664951 0.000000 23 O 6.526874 4.312249 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.467366 0.616881 -0.739231 2 6 0 -2.467366 -0.616881 -0.739231 3 6 0 -1.320009 1.291900 -0.028037 4 6 0 -1.320009 -1.291899 -0.028037 5 6 0 0.231249 0.736297 -0.894311 6 6 0 0.231249 -0.736297 -0.894311 7 6 0 -1.221631 -0.757871 1.414943 8 1 0 -1.246360 -2.465490 0.146814 9 6 0 -1.221630 0.757871 1.414943 10 1 0 -0.296407 -1.086913 1.948949 11 1 0 -2.095848 -1.198237 1.952223 12 1 0 -0.296407 1.086913 1.948949 13 1 0 -2.095849 1.198237 1.952223 14 1 0 -1.246360 2.465490 0.146814 15 6 0 1.491859 1.157533 -0.172931 16 1 0 0.260611 1.151810 -1.931410 17 6 0 1.491859 -1.157533 -0.172931 18 1 0 0.260611 -1.151810 -1.931410 19 8 0 2.232055 0.000000 0.252131 20 1 0 -3.266024 1.218437 -1.179601 21 1 0 -3.266024 -1.218437 -1.179601 22 8 0 2.178899 -2.156124 0.071488 23 8 0 2.178899 2.156124 0.071488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3025455 0.7765533 0.6141360 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.0398421324 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.003331 0.000000 Ang= -0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.639460984 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0101 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 -0.003531040 -0.005308172 0.178251487 2 6 -0.003531083 -0.005308320 -0.178251443 3 6 -0.001818746 -0.052478502 0.038297788 4 6 -0.001818801 -0.052478445 -0.038297812 5 6 -0.010299772 0.035392406 0.049489834 6 6 -0.010299666 0.035392522 -0.049489774 7 6 -0.010664245 0.000568987 -0.012965000 8 1 0.027234258 0.009010293 0.044993193 9 6 -0.010664411 0.000569099 0.012965037 10 1 0.010407838 0.012755885 -0.006004250 11 1 0.002165699 -0.010694498 0.006574114 12 1 0.010407875 0.012755919 0.006004233 13 1 0.002165742 -0.010694583 -0.006574122 14 1 0.027234248 0.009010296 -0.044993214 15 6 -0.035164347 -0.091054790 0.016176928 16 1 -0.017212138 0.006540757 0.001402208 17 6 -0.035164364 -0.091054844 -0.016176923 18 1 -0.017212168 0.006540746 -0.001402215 19 8 0.027146159 0.073268054 0.000000038 20 1 0.000683874 -0.003995144 0.000125659 21 1 0.000683891 -0.003995082 -0.000125688 22 8 0.024625589 0.062628696 0.010574767 23 8 0.024625609 0.062628720 -0.010574844 ------------------------------------------------------------------- Cartesian Forces: Max 0.178251487 RMS 0.042147020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.151551042 RMS 0.019570079 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00031 0.00317 0.00329 0.01048 0.01361 Eigenvalues --- 0.01416 0.02040 0.02114 0.02368 0.02719 Eigenvalues --- 0.02913 0.02934 0.03643 0.03729 0.03976 Eigenvalues --- 0.04061 0.04208 0.04237 0.04366 0.04537 Eigenvalues --- 0.04716 0.05116 0.05934 0.06974 0.07153 Eigenvalues --- 0.07560 0.07562 0.08002 0.08475 0.09997 Eigenvalues --- 0.10854 0.10870 0.11316 0.11424 0.12635 Eigenvalues --- 0.14351 0.15399 0.16712 0.18088 0.20247 Eigenvalues --- 0.21051 0.21227 0.22157 0.23726 0.24249 Eigenvalues --- 0.24403 0.24593 0.27065 0.28469 0.28539 Eigenvalues --- 0.28908 0.28981 0.29241 0.29360 0.29450 Eigenvalues --- 0.30230 0.30690 0.34660 0.34783 0.36814 Eigenvalues --- 0.71296 0.74375 0.766691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D61 D58 D60 D55 D59 1 0.18588 0.16737 0.16737 0.16575 0.16575 D82 D57 D56 D54 D53 1 0.15339 0.14886 0.14725 0.14725 0.14563 QST in optimization variable space. Eigenvectors 1 and 36 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.26819 -0.26819 -0.16778 0.14351 2 R2 0.01002 -0.01002 0.00000 0.00317 3 R3 -0.00136 0.00136 0.00262 0.00329 4 R4 0.01002 -0.01002 -0.00165 0.01048 5 R5 -0.00136 0.00136 0.00000 0.01361 6 R6 -0.52100 0.52100 0.00000 0.01416 7 R7 -0.02094 0.02094 0.00000 0.02040 8 R8 -0.14508 0.14508 -0.00101 0.02114 9 R9 -0.52100 0.52100 0.00866 0.02368 10 R10 -0.02094 0.02094 0.00000 0.02719 11 R11 -0.14508 0.14508 0.00000 0.02913 12 R12 0.13792 -0.13792 0.00388 0.02934 13 R13 0.00280 -0.00280 0.01295 0.03643 14 R14 -0.00748 0.00748 0.00000 0.03729 15 R15 0.00279 -0.00279 0.00000 0.03976 16 R16 -0.00748 0.00748 0.00000 0.04061 17 R17 -0.01684 0.01684 -0.00258 0.04208 18 R18 -0.00631 0.00631 0.00000 0.04237 19 R19 -0.00557 0.00557 -0.00779 0.04366 20 R20 -0.00631 0.00631 0.00617 0.04537 21 R21 -0.00557 0.00557 0.00000 0.04716 22 R22 -0.09916 0.09916 -0.00022 0.05116 23 R23 -0.04338 0.04338 0.00000 0.05934 24 R24 -0.09916 0.09916 -0.00343 0.06974 25 R25 -0.04338 0.04338 0.00000 0.07153 26 A1 -0.04007 0.04007 0.00000 0.07560 27 A2 0.03418 -0.03418 -0.00717 0.07562 28 A3 0.00612 -0.00612 0.00000 0.08002 29 A4 -0.04007 0.04007 -0.00374 0.08475 30 A5 0.03418 -0.03418 -0.01535 0.09997 31 A6 0.00612 -0.00612 0.01259 0.10854 32 A7 -0.00718 0.00718 0.00000 0.10870 33 A8 -0.03474 0.03474 0.00404 0.11316 34 A9 -0.01015 0.01015 0.00000 0.11424 35 A10 0.03460 -0.03460 0.00000 0.12635 36 A11 0.04514 -0.04514 0.00000 0.00031 37 A12 -0.01966 0.01966 -0.01225 0.15399 38 A13 -0.00718 0.00718 0.00000 0.16712 39 A14 -0.03474 0.03474 0.00000 0.18088 40 A15 -0.01015 0.01015 -0.02640 0.20247 41 A16 0.03460 -0.03460 0.00000 0.21051 42 A17 0.04514 -0.04514 0.00249 0.21227 43 A18 -0.01966 0.01966 0.00000 0.22157 44 A19 0.03660 -0.03660 0.00000 0.23726 45 A20 -0.00508 0.00508 0.00000 0.24249 46 A21 0.00652 -0.00652 -0.00458 0.24403 47 A22 -0.04756 0.04756 -0.02005 0.24593 48 A23 0.01638 -0.01638 -0.01037 0.27065 49 A24 -0.00778 0.00778 0.00000 0.28469 50 A25 0.03660 -0.03660 -0.00249 0.28539 51 A26 -0.00508 0.00508 0.00286 0.28908 52 A27 0.00652 -0.00652 0.00000 0.28981 53 A28 -0.04756 0.04756 0.01196 0.29241 54 A29 0.01638 -0.01638 -0.00893 0.29360 55 A30 -0.00778 0.00778 0.00000 0.29450 56 A31 0.01903 -0.01903 -0.01629 0.30230 57 A32 -0.06929 0.06929 0.00000 0.30690 58 A33 0.04732 -0.04732 -0.00256 0.34660 59 A34 0.02070 -0.02070 0.00000 0.34783 60 A35 -0.02077 0.02077 0.04396 0.36814 61 A36 -0.00054 0.00054 0.05711 0.71296 62 A37 0.01903 -0.01903 0.00000 0.74375 63 A38 -0.06929 0.06929 -0.01825 0.76669 64 A39 0.04731 -0.04731 0.000001000.00000 65 A40 0.02070 -0.02070 0.000001000.00000 66 A41 -0.02077 0.02077 0.000001000.00000 67 A42 -0.00054 0.00054 0.000001000.00000 68 A43 0.03569 -0.03569 0.000001000.00000 69 A44 -0.18387 0.18387 0.000001000.00000 70 A45 0.15504 -0.15504 0.000001000.00000 71 A46 0.03569 -0.03569 0.000001000.00000 72 A47 -0.18387 0.18387 0.000001000.00000 73 A48 0.15504 -0.15504 0.000001000.00000 74 A49 0.02358 -0.02358 0.000001000.00000 75 D1 0.00000 0.00000 0.000001000.00000 76 D2 0.00531 -0.00531 0.000001000.00000 77 D3 -0.00531 0.00531 0.000001000.00000 78 D4 0.00000 0.00000 0.000001000.00000 79 D5 -0.01661 0.01661 0.000001000.00000 80 D6 -0.03645 0.03645 0.000001000.00000 81 D7 0.03382 -0.03382 0.000001000.00000 82 D8 -0.01056 0.01056 0.000001000.00000 83 D9 -0.03040 0.03040 0.000001000.00000 84 D10 0.03987 -0.03987 0.000001000.00000 85 D11 0.01661 -0.01661 0.000001000.00000 86 D12 0.03645 -0.03645 0.000001000.00000 87 D13 -0.03382 0.03382 0.000001000.00000 88 D14 0.01056 -0.01056 0.000001000.00000 89 D15 0.03040 -0.03040 0.000001000.00000 90 D16 -0.03988 0.03988 0.000001000.00000 91 D17 -0.03099 0.03099 0.000001000.00000 92 D18 0.00695 -0.00695 0.000001000.00000 93 D19 0.01574 -0.01574 0.000001000.00000 94 D20 -0.05775 0.05775 0.000001000.00000 95 D21 -0.01981 0.01981 0.000001000.00000 96 D22 -0.01102 0.01102 0.000001000.00000 97 D23 -0.04598 0.04598 0.000001000.00000 98 D24 -0.00805 0.00805 0.000001000.00000 99 D25 0.00074 -0.00074 0.000001000.00000 100 D26 0.06486 -0.06486 0.000001000.00000 101 D27 0.05803 -0.05803 0.000001000.00000 102 D28 0.05028 -0.05028 0.000001000.00000 103 D29 0.07185 -0.07185 0.000001000.00000 104 D30 0.06503 -0.06503 0.000001000.00000 105 D31 0.05728 -0.05728 0.000001000.00000 106 D32 0.01829 -0.01829 0.000001000.00000 107 D33 0.01147 -0.01147 0.000001000.00000 108 D34 0.00372 -0.00372 0.000001000.00000 109 D35 0.03099 -0.03099 0.000001000.00000 110 D36 -0.00695 0.00695 0.000001000.00000 111 D37 -0.01574 0.01574 0.000001000.00000 112 D38 0.05775 -0.05775 0.000001000.00000 113 D39 0.01981 -0.01981 0.000001000.00000 114 D40 0.01102 -0.01102 0.000001000.00000 115 D41 0.04599 -0.04599 0.000001000.00000 116 D42 0.00805 -0.00805 0.000001000.00000 117 D43 -0.00074 0.00074 0.000001000.00000 118 D44 -0.06486 0.06486 0.000001000.00000 119 D45 -0.05803 0.05803 0.000001000.00000 120 D46 -0.05028 0.05028 0.000001000.00000 121 D47 -0.07185 0.07185 0.000001000.00000 122 D48 -0.06503 0.06503 0.000001000.00000 123 D49 -0.05728 0.05728 0.000001000.00000 124 D50 -0.01829 0.01829 0.000001000.00000 125 D51 -0.01147 0.01147 0.000001000.00000 126 D52 -0.00372 0.00372 0.000001000.00000 127 D53 0.00000 0.00000 0.000001000.00000 128 D54 0.01234 -0.01234 0.000001000.00000 129 D55 0.04181 -0.04181 0.000001000.00000 130 D56 -0.01234 0.01234 0.000001000.00000 131 D57 0.00000 0.00000 0.000001000.00000 132 D58 0.02947 -0.02947 0.000001000.00000 133 D59 -0.04182 0.04182 0.000001000.00000 134 D60 -0.02948 0.02948 0.000001000.00000 135 D61 0.00000 0.00000 0.000001000.00000 136 D62 -0.04357 0.04357 0.000001000.00000 137 D63 0.04573 -0.04573 0.000001000.00000 138 D64 -0.05548 0.05548 0.000001000.00000 139 D65 0.03382 -0.03382 0.000001000.00000 140 D66 -0.04418 0.04418 0.000001000.00000 141 D67 0.04512 -0.04512 0.000001000.00000 142 D68 0.04357 -0.04357 0.000001000.00000 143 D69 -0.04572 0.04572 0.000001000.00000 144 D70 0.05548 -0.05548 0.000001000.00000 145 D71 -0.03382 0.03382 0.000001000.00000 146 D72 0.04418 -0.04418 0.000001000.00000 147 D73 -0.04512 0.04512 0.000001000.00000 148 D74 0.00000 0.00000 0.000001000.00000 149 D75 0.06014 -0.06014 0.000001000.00000 150 D76 0.05935 -0.05935 0.000001000.00000 151 D77 -0.06014 0.06014 0.000001000.00000 152 D78 0.00000 0.00000 0.000001000.00000 153 D79 -0.00079 0.00079 0.000001000.00000 154 D80 -0.05935 0.05935 0.000001000.00000 155 D81 0.00078 -0.00078 0.000001000.00000 156 D82 0.00000 0.00000 0.000001000.00000 157 D83 0.08982 -0.08982 0.000001000.00000 158 D84 0.06269 -0.06269 0.000001000.00000 159 D85 -0.08982 0.08982 0.000001000.00000 160 D86 -0.06269 0.06269 0.000001000.00000 RFO step: Lambda0=2.542408003D-01 Lambda=-2.71451160D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.220 Iteration 1 RMS(Cart)= 0.03090488 RMS(Int)= 0.00048541 Iteration 2 RMS(Cart)= 0.00046504 RMS(Int)= 0.00022265 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00022265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33147 0.15155 0.00000 -0.07235 -0.07276 2.25871 R2 2.85209 -0.02038 0.00000 -0.01170 -0.01188 2.84021 R3 2.06461 -0.00255 0.00000 -0.00051 -0.00051 2.06410 R4 2.85209 -0.02038 0.00000 -0.01170 -0.01188 2.84021 R5 2.06461 -0.00255 0.00000 -0.00051 -0.00051 2.06410 R6 3.51790 -0.05267 0.00000 0.17779 0.17789 3.69579 R7 2.91352 0.00445 0.00000 0.00710 0.00712 2.92065 R8 2.24656 -0.04898 0.00000 0.03113 0.03113 2.27769 R9 3.51790 -0.05267 0.00000 0.17779 0.17789 3.69579 R10 2.91352 0.00445 0.00000 0.00710 0.00712 2.92065 R11 2.24656 -0.04898 0.00000 0.03113 0.03113 2.27769 R12 2.78280 0.04372 0.00000 -0.04265 -0.04221 2.74059 R13 2.85778 -0.01077 0.00000 -0.00452 -0.00449 2.85329 R14 2.11201 -0.01570 0.00000 -0.00312 -0.00312 2.10889 R15 2.85778 -0.01077 0.00000 -0.00452 -0.00449 2.85329 R16 2.11201 -0.01570 0.00000 -0.00312 -0.00312 2.10889 R17 2.86434 0.03075 0.00000 0.01345 0.01350 2.87784 R18 2.11233 -0.01379 0.00000 -0.00272 -0.00272 2.10961 R19 2.11011 -0.01206 0.00000 -0.00208 -0.00208 2.10803 R20 2.11233 -0.01379 0.00000 -0.00272 -0.00272 2.10961 R21 2.11011 -0.01206 0.00000 -0.00208 -0.00208 2.10803 R22 2.71782 -0.01110 0.00000 0.03027 0.03021 2.74803 R23 2.33666 -0.04822 0.00000 0.00606 0.00606 2.34272 R24 2.71782 -0.01110 0.00000 0.03027 0.03021 2.74803 R25 2.33666 -0.04822 0.00000 0.00606 0.00606 2.34272 A1 2.03449 -0.01209 0.00000 0.01324 0.01301 2.04749 A2 2.15388 0.00794 0.00000 -0.01294 -0.01283 2.14105 A3 2.09370 0.00426 0.00000 -0.00013 -0.00002 2.09368 A4 2.03448 -0.01209 0.00000 0.01324 0.01301 2.04749 A5 2.15388 0.00794 0.00000 -0.01294 -0.01283 2.14105 A6 2.09370 0.00426 0.00000 -0.00013 -0.00002 2.09368 A7 1.85534 0.00169 0.00000 -0.00153 -0.00142 1.85392 A8 1.91200 0.00707 0.00000 0.02031 0.02036 1.93236 A9 2.16267 -0.01274 0.00000 -0.00638 -0.00715 2.15553 A10 1.85352 -0.01317 0.00000 -0.01806 -0.01832 1.83520 A11 1.88751 0.00440 0.00000 -0.01982 -0.01960 1.86791 A12 1.77249 0.01167 0.00000 0.02326 0.02314 1.79563 A13 1.85534 0.00169 0.00000 -0.00153 -0.00142 1.85392 A14 1.91200 0.00707 0.00000 0.02031 0.02036 1.93236 A15 2.16267 -0.01274 0.00000 -0.00638 -0.00714 2.15553 A16 1.85352 -0.01317 0.00000 -0.01806 -0.01832 1.83520 A17 1.88751 0.00440 0.00000 -0.01982 -0.01960 1.86791 A18 1.77249 0.01167 0.00000 0.02326 0.02314 1.79563 A19 1.87387 0.00884 0.00000 -0.01173 -0.01153 1.86234 A20 1.97090 -0.00885 0.00000 -0.00138 -0.00131 1.96960 A21 1.92063 -0.00554 0.00000 -0.01144 -0.01152 1.90911 A22 1.85308 -0.00092 0.00000 0.01697 0.01681 1.86988 A23 1.95172 0.00303 0.00000 -0.00076 -0.00108 1.95065 A24 1.89356 0.00364 0.00000 0.00907 0.00904 1.90260 A25 1.87387 0.00884 0.00000 -0.01173 -0.01153 1.86234 A26 1.97090 -0.00885 0.00000 -0.00138 -0.00131 1.96960 A27 1.92063 -0.00554 0.00000 -0.01144 -0.01152 1.90911 A28 1.85308 -0.00092 0.00000 0.01697 0.01681 1.86988 A29 1.95172 0.00303 0.00000 -0.00076 -0.00108 1.95065 A30 1.89356 0.00364 0.00000 0.00907 0.00904 1.90260 A31 1.92450 0.00692 0.00000 -0.00615 -0.00655 1.91794 A32 1.98010 -0.00964 0.00000 0.02159 0.02175 2.00185 A33 1.83773 0.00190 0.00000 -0.01493 -0.01479 1.82294 A34 1.86959 0.00196 0.00000 -0.00526 -0.00536 1.86423 A35 1.97618 -0.00117 0.00000 0.00682 0.00706 1.98324 A36 1.87766 -0.00049 0.00000 -0.00101 -0.00099 1.87668 A37 1.92450 0.00692 0.00000 -0.00615 -0.00656 1.91794 A38 1.98010 -0.00964 0.00000 0.02159 0.02175 2.00185 A39 1.83773 0.00190 0.00000 -0.01493 -0.01479 1.82294 A40 1.86959 0.00196 0.00000 -0.00526 -0.00536 1.86423 A41 1.97618 -0.00117 0.00000 0.00682 0.00706 1.98324 A42 1.87766 -0.00049 0.00000 -0.00101 -0.00099 1.87668 A43 1.92390 -0.01474 0.00000 -0.01671 -0.01688 1.90702 A44 2.46932 -0.04703 0.00000 0.04941 0.04936 2.51868 A45 1.88136 0.06164 0.00000 -0.03531 -0.03517 1.84620 A46 1.92390 -0.01474 0.00000 -0.01671 -0.01688 1.90702 A47 2.46932 -0.04703 0.00000 0.04941 0.04936 2.51868 A48 1.88136 0.06164 0.00000 -0.03531 -0.03517 1.84620 A49 1.87082 0.03132 0.00000 -0.00045 -0.00089 1.86993 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.09061 0.00271 0.00000 0.00381 0.00372 3.09433 D3 -3.09061 -0.00271 0.00000 -0.00381 -0.00372 -3.09433 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.05420 -0.00505 0.00000 0.00791 0.00778 1.06197 D6 -0.94157 0.00601 0.00000 0.01998 0.02013 -0.92144 D7 -3.03006 -0.00763 0.00000 -0.02833 -0.02810 -3.05815 D8 -2.13652 -0.00230 0.00000 0.01117 0.01098 -2.12554 D9 2.15090 0.00876 0.00000 0.02323 0.02333 2.17423 D10 0.06242 -0.00488 0.00000 -0.02507 -0.02490 0.03752 D11 -1.05420 0.00505 0.00000 -0.00791 -0.00778 -1.06197 D12 0.94157 -0.00601 0.00000 -0.01998 -0.02013 0.92144 D13 3.03006 0.00763 0.00000 0.02833 0.02810 3.05815 D14 2.13652 0.00230 0.00000 -0.01117 -0.01098 2.12554 D15 -2.15090 -0.00876 0.00000 -0.02323 -0.02333 -2.17423 D16 -0.06242 0.00488 0.00000 0.02507 0.02490 -0.03752 D17 -0.95244 -0.00835 0.00000 0.00814 0.00804 -0.94440 D18 -2.98902 -0.00781 0.00000 -0.00444 -0.00449 -2.99350 D19 1.17548 -0.00243 0.00000 -0.00693 -0.00695 1.16853 D20 1.08291 -0.00570 0.00000 0.02211 0.02197 1.10488 D21 -0.95367 -0.00516 0.00000 0.00953 0.00945 -0.94423 D22 -3.07236 0.00022 0.00000 0.00704 0.00699 -3.06538 D23 2.97389 0.00352 0.00000 0.03222 0.03222 3.00611 D24 0.93731 0.00405 0.00000 0.01964 0.01970 0.95700 D25 -1.18138 0.00943 0.00000 0.01715 0.01724 -1.16415 D26 0.88015 0.00511 0.00000 -0.02836 -0.02819 0.85196 D27 2.97711 0.00603 0.00000 -0.02486 -0.02503 2.95208 D28 -1.25729 0.00150 0.00000 -0.02399 -0.02417 -1.28146 D29 -1.11679 0.00662 0.00000 -0.02691 -0.02648 -1.14327 D30 0.98017 0.00754 0.00000 -0.02341 -0.02332 0.95685 D31 3.02895 0.00301 0.00000 -0.02254 -0.02246 3.00650 D32 -3.08869 0.00165 0.00000 -0.00828 -0.00767 -3.09637 D33 -0.99173 0.00256 0.00000 -0.00479 -0.00451 -0.99625 D34 1.05705 -0.00197 0.00000 -0.00392 -0.00365 1.05340 D35 0.95244 0.00835 0.00000 -0.00814 -0.00804 0.94440 D36 2.98902 0.00781 0.00000 0.00444 0.00449 2.99350 D37 -1.17548 0.00243 0.00000 0.00693 0.00695 -1.16853 D38 -1.08291 0.00570 0.00000 -0.02211 -0.02197 -1.10488 D39 0.95367 0.00516 0.00000 -0.00953 -0.00945 0.94423 D40 3.07237 -0.00022 0.00000 -0.00704 -0.00699 3.06538 D41 -2.97389 -0.00352 0.00000 -0.03222 -0.03222 -3.00611 D42 -0.93731 -0.00405 0.00000 -0.01964 -0.01970 -0.95700 D43 1.18139 -0.00943 0.00000 -0.01715 -0.01724 1.16415 D44 -0.88015 -0.00511 0.00000 0.02836 0.02819 -0.85196 D45 -2.97711 -0.00603 0.00000 0.02486 0.02503 -2.95208 D46 1.25729 -0.00150 0.00000 0.02399 0.02417 1.28146 D47 1.11679 -0.00662 0.00000 0.02690 0.02648 1.14327 D48 -0.98017 -0.00754 0.00000 0.02341 0.02332 -0.95685 D49 -3.02895 -0.00301 0.00000 0.02254 0.02246 -3.00650 D50 3.08869 -0.00165 0.00000 0.00828 0.00767 3.09637 D51 0.99173 -0.00256 0.00000 0.00478 0.00451 0.99625 D52 -1.05705 0.00197 0.00000 0.00392 0.00365 -1.05340 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11254 0.00623 0.00000 -0.00137 -0.00135 -2.11389 D55 2.10839 0.00075 0.00000 -0.02224 -0.02215 2.08625 D56 2.11254 -0.00623 0.00000 0.00137 0.00135 2.11389 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.06226 -0.00547 0.00000 -0.02087 -0.02080 -2.08305 D59 -2.10839 -0.00075 0.00000 0.02224 0.02215 -2.08625 D60 2.06226 0.00547 0.00000 0.02087 0.02080 2.08305 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.04790 0.00435 0.00000 0.02284 0.02285 2.07076 D63 -1.26117 0.01028 0.00000 -0.00832 -0.00843 -1.26960 D64 -0.00096 -0.00098 0.00000 0.02720 0.02706 0.02610 D65 2.97315 0.00495 0.00000 -0.00395 -0.00422 2.96893 D66 -2.10135 -0.00598 0.00000 0.01382 0.01375 -2.08760 D67 0.87277 -0.00004 0.00000 -0.01733 -0.01753 0.85523 D68 -2.04790 -0.00435 0.00000 -0.02284 -0.02286 -2.07076 D69 1.26117 -0.01028 0.00000 0.00832 0.00843 1.26960 D70 0.00096 0.00098 0.00000 -0.02720 -0.02706 -0.02610 D71 -2.97315 -0.00495 0.00000 0.00395 0.00422 -2.96893 D72 2.10135 0.00598 0.00000 -0.01382 -0.01375 2.08760 D73 -0.87277 0.00004 0.00000 0.01733 0.01753 -0.85523 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.16233 0.00633 0.00000 -0.01938 -0.01924 -2.18156 D76 2.05380 0.00634 0.00000 -0.01866 -0.01859 2.03521 D77 2.16233 -0.00633 0.00000 0.01938 0.01924 2.18156 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.06706 0.00001 0.00000 0.00072 0.00064 -2.06642 D80 -2.05380 -0.00634 0.00000 0.01866 0.01859 -2.03520 D81 2.06706 -0.00001 0.00000 -0.00072 -0.00064 2.06642 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 0.00155 0.00162 0.00000 -0.04403 -0.04356 -0.04201 D84 -3.03080 0.00642 0.00000 -0.03187 -0.03281 -3.06361 D85 -0.00155 -0.00162 0.00000 0.04403 0.04356 0.04201 D86 3.03080 -0.00642 0.00000 0.03187 0.03281 3.06361 Item Value Threshold Converged? Maximum Force 0.151551 0.000450 NO RMS Force 0.019570 0.000300 NO Maximum Displacement 0.107133 0.001800 NO RMS Displacement 0.030951 0.001200 NO Predicted change in Energy= 4.958086D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766055 2.507633 0.597630 2 6 0 0.766055 2.507633 -0.597630 3 6 0 0.033948 1.390781 1.287261 4 6 0 0.033948 1.390781 -1.287261 5 6 0 0.909274 -0.265324 0.725129 6 6 0 0.909274 -0.265324 -0.725129 7 6 0 -1.415189 1.280303 -0.761443 8 1 0 -0.108236 1.326667 -2.482427 9 6 0 -1.415189 1.280303 0.761442 10 1 0 -1.959730 0.360809 -1.084341 11 1 0 -1.941062 2.156601 -1.208598 12 1 0 -1.959730 0.360808 1.084340 13 1 0 -1.941063 2.156601 1.208598 14 1 0 -0.108236 1.326666 2.482427 15 6 0 0.165611 -1.501778 1.170017 16 1 0 1.945260 -0.295612 1.138910 17 6 0 0.165610 -1.501778 -1.170016 18 1 0 1.945259 -0.295613 -1.138910 19 8 0 -0.248393 -2.259637 0.000000 20 1 0 1.233217 3.299545 1.187289 21 1 0 1.233217 3.299545 -1.187289 22 8 0 -0.115619 -2.210448 -2.147557 23 8 0 -0.115617 -2.210448 2.147558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.195259 0.000000 3 C 1.502974 2.310011 0.000000 4 C 2.310011 1.502974 2.574522 0.000000 5 C 2.779579 3.075629 1.955728 2.749289 0.000000 6 C 3.075629 2.779579 2.749289 1.955728 1.450257 7 C 2.848024 2.508187 2.511850 1.545539 3.162592 8 H 3.412597 2.389881 3.772913 1.205301 3.722657 9 C 2.508187 2.848024 1.545539 2.511850 2.791668 10 H 3.855877 3.503662 3.264979 2.253170 3.449262 11 H 3.273250 2.797318 3.273600 2.119749 4.210634 12 H 3.503662 3.855876 2.253170 3.264979 2.958421 13 H 2.797318 3.273250 2.119749 3.273600 3.771456 14 H 2.389881 3.412597 1.205301 3.772913 2.580283 15 C 4.094331 4.422724 2.897927 3.797690 1.509894 16 H 3.088963 3.502039 2.553241 3.518997 1.115975 17 C 4.422724 4.094331 3.797689 2.897927 2.381896 18 H 3.502040 3.088964 3.518997 2.553241 2.132798 19 O 4.910513 4.910513 3.881019 3.881019 2.417289 20 H 1.092274 2.007810 2.256461 3.347390 3.609269 21 H 2.007810 1.092274 3.347390 2.256461 4.058395 22 O 5.529348 5.043800 4.978875 3.705581 3.617490 23 O 5.043800 5.529348 3.705581 4.978875 2.618628 6 7 8 9 10 6 C 0.000000 7 C 2.791668 0.000000 8 H 2.580283 2.161496 0.000000 9 C 3.162591 1.522885 3.497566 0.000000 10 H 2.958422 1.116359 2.513078 2.132817 0.000000 11 H 3.771456 1.115522 2.381320 2.219347 1.800183 12 H 3.449261 2.132817 4.133127 1.116359 2.168680 13 H 4.210634 2.219347 4.203773 1.115522 2.912522 14 H 3.722657 3.497566 4.964854 2.161496 4.133127 15 C 2.381896 3.737571 4.627682 3.225808 3.615029 16 H 2.132797 4.169828 4.467966 3.730765 4.541220 17 C 1.509894 3.225808 3.130098 3.737571 2.827303 18 H 1.115975 3.730765 2.941712 4.169828 3.960153 19 O 2.417289 3.804259 4.363905 3.804259 3.312282 20 H 4.058395 3.858620 4.377050 3.357490 4.898100 21 H 3.609269 3.357490 2.714613 3.858620 4.340700 22 O 2.618628 3.974360 3.552938 4.726151 3.338044 23 O 3.617490 4.726152 5.826491 3.974361 4.522973 11 12 13 14 15 11 H 0.000000 12 H 2.912522 0.000000 13 H 2.417195 1.800183 0.000000 14 H 4.203773 2.513078 2.381320 0.000000 15 C 4.845577 2.827303 4.221765 3.130098 0.000000 16 H 5.160198 3.960153 4.595836 2.941712 2.150106 17 C 4.221765 3.615027 4.845577 4.627681 2.340033 18 H 4.595836 4.541219 5.160198 4.467966 3.154858 19 O 4.881496 3.312281 4.881496 4.363904 1.454196 20 H 4.137951 4.340700 3.373844 2.714613 4.918616 21 H 3.373844 4.898100 4.137952 4.377050 5.454299 22 O 4.825454 4.522971 5.802339 5.826490 3.404056 23 O 5.802340 3.338045 4.825455 3.552938 1.239713 16 17 18 19 20 16 H 0.000000 17 C 3.154858 0.000000 18 H 2.277821 2.150106 0.000000 19 O 3.156995 1.454196 3.156995 0.000000 20 H 3.665310 5.454299 4.340895 5.874464 0.000000 21 H 4.340894 4.918616 3.665311 5.874464 2.374579 22 O 4.326047 1.239713 2.988508 2.152220 6.580317 23 O 2.988508 3.404056 4.326047 2.152220 5.753389 21 22 23 21 H 0.000000 22 O 5.753389 0.000000 23 O 6.580318 4.295115 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.499820 0.597630 -0.749850 2 6 0 -2.499821 -0.597629 -0.749851 3 6 0 -1.378297 1.287261 -0.024918 4 6 0 -1.378298 -1.287261 -0.024919 5 6 0 0.272162 0.725129 -0.910843 6 6 0 0.272162 -0.725128 -0.910843 7 6 0 -1.258532 -0.761443 1.423480 8 1 0 -1.313273 -2.482427 0.116851 9 6 0 -1.258531 0.761442 1.423481 10 1 0 -0.335566 -1.084341 1.962116 11 1 0 -2.131441 -1.208598 1.954960 12 1 0 -0.335565 1.084339 1.962116 13 1 0 -2.131440 1.208597 1.954962 14 1 0 -1.313272 2.482427 0.116853 15 6 0 1.513359 1.170016 -0.175122 16 1 0 0.295808 1.138911 -1.947002 17 6 0 1.513358 -1.170016 -0.175122 18 1 0 0.295808 -1.138910 -1.947002 19 8 0 2.273856 0.000000 0.234014 20 1 0 -3.294710 1.187290 -1.211925 21 1 0 -3.294711 -1.187288 -1.211926 22 8 0 2.223816 -2.147558 0.101558 23 8 0 2.223817 2.147557 0.101558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3008295 0.7484815 0.5990616 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 801.8019961093 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.16D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.002882 0.000000 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.590171542 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004367229 -0.006558608 0.265163437 2 6 -0.004367186 -0.006558606 -0.265163434 3 6 -0.003920338 -0.053771377 0.048799025 4 6 -0.003920332 -0.053771392 -0.048799023 5 6 -0.009569308 0.036175733 0.059342526 6 6 -0.009569342 0.036175715 -0.059342537 7 6 -0.005640987 0.002246464 -0.010584484 8 1 0.024295285 0.008285234 0.052246573 9 6 -0.005640986 0.002246432 0.010584484 10 1 0.011717589 0.012048512 -0.007133356 11 1 0.000988536 -0.009718565 0.007263880 12 1 0.011717578 0.012048520 0.007133363 13 1 0.000988543 -0.009718563 -0.007263886 14 1 0.024295296 0.008285233 -0.052246568 15 6 -0.039630377 -0.102452235 0.006888464 16 1 -0.017088073 0.007149593 0.003002849 17 6 -0.039630401 -0.102452224 -0.006888453 18 1 -0.017088070 0.007149602 -0.003002843 19 8 0.029089943 0.083483395 -0.000000003 20 1 0.000774597 -0.004666005 0.002662163 21 1 0.000774613 -0.004666009 -0.002662165 22 8 0.027895336 0.069519571 0.005546237 23 8 0.027895314 0.069519580 -0.005546249 ------------------------------------------------------------------- Cartesian Forces: Max 0.265163437 RMS 0.055599098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.231146608 RMS 0.025484263 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00266 0.00031 0.00317 0.00959 0.01360 Eigenvalues --- 0.01415 0.02039 0.02111 0.02375 0.02700 Eigenvalues --- 0.02717 0.02911 0.03108 0.03724 0.03972 Eigenvalues --- 0.04061 0.04111 0.04235 0.04248 0.04413 Eigenvalues --- 0.04711 0.05108 0.05932 0.06702 0.07153 Eigenvalues --- 0.07281 0.07551 0.08000 0.08378 0.09923 Eigenvalues --- 0.10780 0.10864 0.11308 0.11421 0.12629 Eigenvalues --- 0.14279 0.16704 0.18073 0.19537 0.21050 Eigenvalues --- 0.21206 0.22151 0.22667 0.23716 0.24044 Eigenvalues --- 0.24236 0.24490 0.26997 0.28469 0.28610 Eigenvalues --- 0.28896 0.28981 0.29145 0.29317 0.29449 Eigenvalues --- 0.29942 0.30666 0.34651 0.34783 0.35945 Eigenvalues --- 0.68161 0.74372 0.766571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D67 D73 D66 1 0.32723 0.32723 -0.23092 0.23090 -0.21856 D72 D84 D86 D83 D85 1 0.21854 0.20085 -0.20084 0.19248 -0.19247 QST in optimization variable space. Eigenvectors 1 and 43 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.33866 -0.33866 -0.23242 0.22667 2 R2 -0.01112 0.01112 0.00000 0.00031 3 R3 -0.00629 0.00629 0.00000 0.00317 4 R4 -0.01112 0.01112 0.00307 0.00959 5 R5 -0.00629 0.00629 0.00000 0.01360 6 R6 -0.39421 0.39421 0.00000 0.01415 7 R7 -0.02302 0.02302 0.00000 0.02039 8 R8 -0.20058 0.20058 0.00037 0.02111 9 R9 -0.39421 0.39421 0.00791 0.02375 10 R10 -0.02302 0.02302 0.00640 0.02700 11 R11 -0.20058 0.20058 0.00000 0.02717 12 R12 0.13009 -0.13009 0.00000 0.02911 13 R13 -0.00796 0.00796 0.00744 0.03108 14 R14 -0.03583 0.03583 0.00000 0.03724 15 R15 -0.00796 0.00796 0.00000 0.03972 16 R16 -0.03583 0.03583 0.00000 0.04061 17 R17 -0.00561 0.00561 0.01591 0.04111 18 R18 -0.03053 0.03053 0.00000 0.04235 19 R19 -0.02576 0.02576 -0.01287 0.04248 20 R20 -0.03053 0.03053 -0.00689 0.04413 21 R21 -0.02576 0.02576 0.00000 0.04711 22 R22 -0.11287 0.11287 0.00057 0.05108 23 R23 -0.07721 0.07721 0.00000 0.05932 24 R24 -0.11287 0.11287 -0.01289 0.06702 25 R25 -0.07721 0.07721 0.00000 0.07153 26 A1 -0.03628 0.03628 -0.00982 0.07281 27 A2 0.01731 -0.01731 0.00000 0.07551 28 A3 0.01925 -0.01925 0.00000 0.08000 29 A4 -0.03628 0.03628 -0.00386 0.08378 30 A5 0.01731 -0.01731 -0.02063 0.09923 31 A6 0.01925 -0.01925 0.00905 0.10780 32 A7 -0.02852 0.02852 0.00000 0.10864 33 A8 0.00187 -0.00187 0.00307 0.11308 34 A9 0.06553 -0.06553 0.00000 0.11421 35 A10 0.00103 -0.00103 0.00000 0.12629 36 A11 0.01758 -0.01758 0.02086 0.14279 37 A12 -0.06393 0.06393 0.00000 0.16704 38 A13 -0.02852 0.02852 0.00000 0.18073 39 A14 0.00187 -0.00187 -0.02818 0.19537 40 A15 0.06553 -0.06553 0.00000 0.21050 41 A16 0.00103 -0.00103 0.00089 0.21206 42 A17 0.01758 -0.01758 0.00000 0.22151 43 A18 -0.06393 0.06393 -0.00785 -0.00266 44 A19 0.03417 -0.03417 0.00000 0.23716 45 A20 -0.02225 0.02225 -0.01570 0.24044 46 A21 -0.02083 0.02083 0.00000 0.24236 47 A22 -0.04428 0.04428 0.01189 0.24490 48 A23 0.04658 -0.04658 -0.01197 0.26997 49 A24 0.00799 -0.00799 0.00000 0.28469 50 A25 0.03417 -0.03417 -0.00964 0.28610 51 A26 -0.02225 0.02225 -0.00963 0.28896 52 A27 -0.02083 0.02083 0.00000 0.28981 53 A28 -0.04428 0.04428 -0.01306 0.29145 54 A29 0.04658 -0.04658 -0.00323 0.29317 55 A30 0.00799 -0.00799 0.00000 0.29449 56 A31 0.03034 -0.03034 -0.01378 0.29942 57 A32 -0.06549 0.06549 0.00000 0.30666 58 A33 0.03518 -0.03518 -0.00440 0.34651 59 A34 0.00441 -0.00441 0.00000 0.34783 60 A35 -0.00188 0.00188 0.04115 0.35945 61 A36 -0.00508 0.00508 0.08318 0.68161 62 A37 0.03034 -0.03034 0.00000 0.74372 63 A38 -0.06549 0.06549 -0.00569 0.76657 64 A39 0.03518 -0.03518 0.000001000.00000 65 A40 0.00441 -0.00441 0.000001000.00000 66 A41 -0.00188 0.00188 0.000001000.00000 67 A42 -0.00508 0.00508 0.000001000.00000 68 A43 0.02652 -0.02652 0.000001000.00000 69 A44 -0.23384 0.23384 0.000001000.00000 70 A45 0.20776 -0.20776 0.000001000.00000 71 A46 0.02652 -0.02652 0.000001000.00000 72 A47 -0.23384 0.23384 0.000001000.00000 73 A48 0.20776 -0.20776 0.000001000.00000 74 A49 0.04016 -0.04016 0.000001000.00000 75 D1 0.00000 0.00000 0.000001000.00000 76 D2 0.00745 -0.00745 0.000001000.00000 77 D3 -0.00745 0.00745 0.000001000.00000 78 D4 0.00000 0.00000 0.000001000.00000 79 D5 0.00010 -0.00010 0.000001000.00000 80 D6 0.01340 -0.01340 0.000001000.00000 81 D7 0.04923 -0.04923 0.000001000.00000 82 D8 0.00734 -0.00734 0.000001000.00000 83 D9 0.02064 -0.02064 0.000001000.00000 84 D10 0.05647 -0.05647 0.000001000.00000 85 D11 -0.00011 0.00011 0.000001000.00000 86 D12 -0.01340 0.01340 0.000001000.00000 87 D13 -0.04923 0.04923 0.000001000.00000 88 D14 -0.00734 0.00734 0.000001000.00000 89 D15 -0.02064 0.02064 0.000001000.00000 90 D16 -0.05647 0.05647 0.000001000.00000 91 D17 -0.04014 0.04014 0.000001000.00000 92 D18 0.00471 -0.00471 0.000001000.00000 93 D19 0.02425 -0.02425 0.000001000.00000 94 D20 -0.05054 0.05054 0.000001000.00000 95 D21 -0.00568 0.00568 0.000001000.00000 96 D22 0.01386 -0.01386 0.000001000.00000 97 D23 -0.11461 0.11461 0.000001000.00000 98 D24 -0.06976 0.06976 0.000001000.00000 99 D25 -0.05022 0.05022 0.000001000.00000 100 D26 0.02233 -0.02233 0.000001000.00000 101 D27 0.00556 -0.00556 0.000001000.00000 102 D28 -0.01236 0.01236 0.000001000.00000 103 D29 0.05418 -0.05418 0.000001000.00000 104 D30 0.03742 -0.03742 0.000001000.00000 105 D31 0.01950 -0.01950 0.000001000.00000 106 D32 0.05910 -0.05910 0.000001000.00000 107 D33 0.04234 -0.04234 0.000001000.00000 108 D34 0.02442 -0.02442 0.000001000.00000 109 D35 0.04014 -0.04014 0.000001000.00000 110 D36 -0.00471 0.00471 0.000001000.00000 111 D37 -0.02426 0.02426 0.000001000.00000 112 D38 0.05053 -0.05053 0.000001000.00000 113 D39 0.00568 -0.00568 0.000001000.00000 114 D40 -0.01386 0.01386 0.000001000.00000 115 D41 0.11461 -0.11461 0.000001000.00000 116 D42 0.06976 -0.06976 0.000001000.00000 117 D43 0.05022 -0.05022 0.000001000.00000 118 D44 -0.02233 0.02233 0.000001000.00000 119 D45 -0.00557 0.00557 0.000001000.00000 120 D46 0.01236 -0.01236 0.000001000.00000 121 D47 -0.05419 0.05419 0.000001000.00000 122 D48 -0.03742 0.03742 0.000001000.00000 123 D49 -0.01950 0.01950 0.000001000.00000 124 D50 -0.05910 0.05910 0.000001000.00000 125 D51 -0.04234 0.04234 0.000001000.00000 126 D52 -0.02442 0.02442 0.000001000.00000 127 D53 0.00000 0.00000 0.000001000.00000 128 D54 0.03143 -0.03143 0.000001000.00000 129 D55 0.02270 -0.02270 0.000001000.00000 130 D56 -0.03143 0.03143 0.000001000.00000 131 D57 0.00000 0.00000 0.000001000.00000 132 D58 -0.00873 0.00873 0.000001000.00000 133 D59 -0.02270 0.02270 0.000001000.00000 134 D60 0.00874 -0.00874 0.000001000.00000 135 D61 0.00000 0.00000 0.000001000.00000 136 D62 -0.05744 0.05744 0.000001000.00000 137 D63 -0.01602 0.01602 0.000001000.00000 138 D64 -0.05872 0.05872 0.000001000.00000 139 D65 -0.01730 0.01730 0.000001000.00000 140 D66 -0.09312 0.09312 0.000001000.00000 141 D67 -0.05170 0.05170 0.000001000.00000 142 D68 0.05744 -0.05744 0.000001000.00000 143 D69 0.01602 -0.01602 0.000001000.00000 144 D70 0.05872 -0.05872 0.000001000.00000 145 D71 0.01730 -0.01730 0.000001000.00000 146 D72 0.09312 -0.09312 0.000001000.00000 147 D73 0.05170 -0.05170 0.000001000.00000 148 D74 0.00000 0.00000 0.000001000.00000 149 D75 0.05894 -0.05894 0.000001000.00000 150 D76 0.06340 -0.06340 0.000001000.00000 151 D77 -0.05893 0.05893 0.000001000.00000 152 D78 0.00000 0.00000 0.000001000.00000 153 D79 0.00446 -0.00446 0.000001000.00000 154 D80 -0.06340 0.06340 0.000001000.00000 155 D81 -0.00446 0.00446 0.000001000.00000 156 D82 0.00000 0.00000 0.000001000.00000 157 D83 0.09282 -0.09282 0.000001000.00000 158 D84 0.11436 -0.11436 0.000001000.00000 159 D85 -0.09282 0.09282 0.000001000.00000 160 D86 -0.11436 0.11436 0.000001000.00000 RFO step: Lambda0=3.719134961D-01 Lambda=-3.94462926D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.249 Iteration 1 RMS(Cart)= 0.04425874 RMS(Int)= 0.00177096 Iteration 2 RMS(Cart)= 0.00170898 RMS(Int)= 0.00025022 Iteration 3 RMS(Cart)= 0.00000517 RMS(Int)= 0.00025014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25871 0.23115 0.00000 -0.11240 -0.11250 2.14622 R2 2.84021 -0.02692 0.00000 0.00261 0.00256 2.84277 R3 2.06410 -0.00161 0.00000 0.00168 0.00168 2.06578 R4 2.84021 -0.02692 0.00000 0.00261 0.00256 2.84277 R5 2.06410 -0.00161 0.00000 0.00168 0.00168 2.06578 R6 3.69579 -0.05293 0.00000 0.10689 0.10696 3.80275 R7 2.92065 0.00212 0.00000 0.01043 0.01039 2.93103 R8 2.27769 -0.05511 0.00000 0.06413 0.06413 2.34182 R9 3.69579 -0.05293 0.00000 0.10689 0.10696 3.80275 R10 2.92065 0.00212 0.00000 0.01043 0.01039 2.93103 R11 2.27769 -0.05511 0.00000 0.06413 0.06413 2.34182 R12 2.74059 0.05774 0.00000 -0.03904 -0.03875 2.70184 R13 2.85329 -0.01190 0.00000 0.00271 0.00272 2.85601 R14 2.10889 -0.01494 0.00000 0.01102 0.01102 2.11990 R15 2.85329 -0.01190 0.00000 0.00271 0.00272 2.85601 R16 2.10889 -0.01494 0.00000 0.01102 0.01102 2.11990 R17 2.87784 0.03711 0.00000 0.01214 0.01199 2.88983 R18 2.10961 -0.01357 0.00000 0.00841 0.00841 2.11802 R19 2.10803 -0.01101 0.00000 0.00681 0.00681 2.11484 R20 2.10961 -0.01357 0.00000 0.00841 0.00841 2.11802 R21 2.10803 -0.01101 0.00000 0.00681 0.00681 2.11484 R22 2.74803 -0.01582 0.00000 0.04036 0.04032 2.78835 R23 2.34272 -0.05044 0.00000 0.02161 0.02161 2.36433 R24 2.74803 -0.01582 0.00000 0.04036 0.04032 2.78835 R25 2.34272 -0.05044 0.00000 0.02161 0.02161 2.36433 A1 2.04749 -0.01896 0.00000 0.01028 0.01011 2.05760 A2 2.14105 0.01375 0.00000 -0.00301 -0.00297 2.13808 A3 2.09368 0.00528 0.00000 -0.00781 -0.00777 2.08591 A4 2.04749 -0.01896 0.00000 0.01028 0.01011 2.05760 A5 2.14105 0.01375 0.00000 -0.00301 -0.00297 2.13808 A6 2.09368 0.00528 0.00000 -0.00781 -0.00777 2.08591 A7 1.85392 0.00362 0.00000 0.01662 0.01642 1.87033 A8 1.93236 0.00800 0.00000 -0.00177 -0.00160 1.93075 A9 2.15553 -0.01560 0.00000 -0.05454 -0.05451 2.10102 A10 1.83520 -0.01844 0.00000 0.00030 0.00021 1.83541 A11 1.86791 0.00619 0.00000 -0.00328 -0.00365 1.86426 A12 1.79563 0.01424 0.00000 0.04886 0.04886 1.84449 A13 1.85392 0.00362 0.00000 0.01662 0.01642 1.87033 A14 1.93236 0.00800 0.00000 -0.00177 -0.00160 1.93075 A15 2.15553 -0.01560 0.00000 -0.05455 -0.05451 2.10102 A16 1.83520 -0.01844 0.00000 0.00030 0.00021 1.83541 A17 1.86791 0.00619 0.00000 -0.00328 -0.00365 1.86426 A18 1.79563 0.01424 0.00000 0.04886 0.04886 1.84449 A19 1.86234 0.01178 0.00000 -0.01138 -0.01123 1.85111 A20 1.96960 -0.01149 0.00000 0.01457 0.01469 1.98429 A21 1.90911 -0.00612 0.00000 0.00996 0.00956 1.91867 A22 1.86988 -0.00375 0.00000 0.01677 0.01624 1.88612 A23 1.95065 0.00569 0.00000 -0.02447 -0.02430 1.92635 A24 1.90260 0.00410 0.00000 -0.00608 -0.00591 1.89669 A25 1.86234 0.01178 0.00000 -0.01138 -0.01123 1.85111 A26 1.96960 -0.01149 0.00000 0.01458 0.01469 1.98429 A27 1.90911 -0.00612 0.00000 0.00996 0.00956 1.91867 A28 1.86988 -0.00375 0.00000 0.01677 0.01624 1.88612 A29 1.95065 0.00569 0.00000 -0.02447 -0.02430 1.92635 A30 1.90260 0.00410 0.00000 -0.00608 -0.00591 1.89669 A31 1.91794 0.01314 0.00000 -0.01409 -0.01416 1.90378 A32 2.00185 -0.01309 0.00000 0.02526 0.02531 2.02716 A33 1.82294 0.00113 0.00000 -0.01228 -0.01241 1.81053 A34 1.86423 -0.00120 0.00000 0.00162 0.00163 1.86587 A35 1.98324 -0.00139 0.00000 -0.00261 -0.00279 1.98045 A36 1.87668 0.00079 0.00000 0.00287 0.00293 1.87961 A37 1.91794 0.01314 0.00000 -0.01409 -0.01416 1.90378 A38 2.00185 -0.01309 0.00000 0.02526 0.02531 2.02716 A39 1.82294 0.00113 0.00000 -0.01228 -0.01241 1.81053 A40 1.86423 -0.00120 0.00000 0.00162 0.00163 1.86587 A41 1.98324 -0.00139 0.00000 -0.00261 -0.00279 1.98045 A42 1.87668 0.00079 0.00000 0.00287 0.00293 1.87961 A43 1.90702 -0.01330 0.00000 -0.01558 -0.01655 1.89047 A44 2.51868 -0.05627 0.00000 0.08097 0.08150 2.60018 A45 1.84620 0.06922 0.00000 -0.06510 -0.06457 1.78163 A46 1.90702 -0.01330 0.00000 -0.01558 -0.01655 1.89047 A47 2.51868 -0.05627 0.00000 0.08097 0.08150 2.60018 A48 1.84620 0.06922 0.00000 -0.06510 -0.06457 1.78163 A49 1.86993 0.03415 0.00000 -0.00670 -0.00820 1.86173 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.09433 0.00173 0.00000 -0.01361 -0.01357 3.08075 D3 -3.09433 -0.00173 0.00000 0.01361 0.01357 -3.08075 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.06197 -0.00610 0.00000 -0.00428 -0.00449 1.05748 D6 -0.92144 0.00971 0.00000 -0.01276 -0.01290 -0.93434 D7 -3.05815 -0.00601 0.00000 -0.03592 -0.03581 -3.09396 D8 -2.12554 -0.00416 0.00000 -0.01739 -0.01753 -2.14307 D9 2.17423 0.01165 0.00000 -0.02586 -0.02593 2.14830 D10 0.03752 -0.00407 0.00000 -0.04902 -0.04885 -0.01133 D11 -1.06197 0.00610 0.00000 0.00428 0.00449 -1.05748 D12 0.92144 -0.00971 0.00000 0.01276 0.01290 0.93434 D13 3.05815 0.00601 0.00000 0.03592 0.03581 3.09396 D14 2.12554 0.00416 0.00000 0.01739 0.01753 2.14307 D15 -2.17423 -0.01165 0.00000 0.02586 0.02593 -2.14830 D16 -0.03752 0.00407 0.00000 0.04902 0.04885 0.01133 D17 -0.94440 -0.01372 0.00000 0.01536 0.01511 -0.92929 D18 -2.99350 -0.01018 0.00000 -0.00604 -0.00581 -2.99932 D19 1.16853 -0.00336 0.00000 -0.01513 -0.01525 1.15328 D20 1.10488 -0.01161 0.00000 0.02106 0.02097 1.12584 D21 -0.94423 -0.00807 0.00000 -0.00033 0.00005 -0.94418 D22 -3.06538 -0.00124 0.00000 -0.00943 -0.00940 -3.07477 D23 3.00611 -0.00097 0.00000 0.07446 0.07431 3.08042 D24 0.95700 0.00257 0.00000 0.05307 0.05339 1.01040 D25 -1.16415 0.00939 0.00000 0.04397 0.04395 -1.12020 D26 0.85196 0.00820 0.00000 -0.00082 -0.00073 0.85124 D27 2.95208 0.00741 0.00000 0.00817 0.00814 2.96022 D28 -1.28146 0.00218 0.00000 0.01703 0.01693 -1.26453 D29 -1.14327 0.01013 0.00000 -0.01955 -0.01927 -1.16254 D30 0.95685 0.00935 0.00000 -0.01055 -0.01041 0.94644 D31 3.00650 0.00412 0.00000 -0.00169 -0.00162 3.00488 D32 -3.09637 0.00445 0.00000 -0.03481 -0.03474 -3.13111 D33 -0.99625 0.00366 0.00000 -0.02582 -0.02588 -1.02212 D34 1.05340 -0.00157 0.00000 -0.01696 -0.01709 1.03631 D35 0.94440 0.01372 0.00000 -0.01535 -0.01510 0.92930 D36 2.99350 0.01018 0.00000 0.00604 0.00582 2.99932 D37 -1.16853 0.00336 0.00000 0.01514 0.01526 -1.15327 D38 -1.10488 0.01161 0.00000 -0.02106 -0.02096 -1.12584 D39 0.94423 0.00807 0.00000 0.00034 -0.00004 0.94418 D40 3.06538 0.00124 0.00000 0.00943 0.00940 3.07478 D41 -3.00611 0.00097 0.00000 -0.07446 -0.07431 -3.08042 D42 -0.95700 -0.00257 0.00000 -0.05306 -0.05339 -1.01039 D43 1.16415 -0.00939 0.00000 -0.04397 -0.04395 1.12020 D44 -0.85196 -0.00820 0.00000 0.00083 0.00073 -0.85123 D45 -2.95208 -0.00741 0.00000 -0.00817 -0.00813 -2.96022 D46 1.28146 -0.00218 0.00000 -0.01703 -0.01692 1.26453 D47 1.14327 -0.01013 0.00000 0.01955 0.01927 1.16254 D48 -0.95685 -0.00935 0.00000 0.01055 0.01041 -0.94644 D49 -3.00650 -0.00412 0.00000 0.00170 0.00162 -3.00488 D50 3.09637 -0.00445 0.00000 0.03481 0.03474 3.13111 D51 0.99625 -0.00366 0.00000 0.02582 0.02588 1.02212 D52 -1.05340 0.00157 0.00000 0.01696 0.01709 -1.03631 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11389 0.00915 0.00000 -0.01998 -0.01991 -2.13380 D55 2.08625 0.00321 0.00000 -0.00899 -0.00873 2.07752 D56 2.11389 -0.00915 0.00000 0.01998 0.01991 2.13380 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.08305 -0.00594 0.00000 0.01099 0.01118 -2.07187 D59 -2.08625 -0.00321 0.00000 0.00898 0.00872 -2.07752 D60 2.08305 0.00594 0.00000 -0.01100 -0.01119 2.07186 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.07076 0.00447 0.00000 0.05930 0.05973 2.13049 D63 -1.26960 0.01170 0.00000 0.04931 0.04945 -1.22015 D64 0.02610 -0.00110 0.00000 0.05441 0.05455 0.08066 D65 2.96893 0.00613 0.00000 0.04442 0.04428 3.01321 D66 -2.08760 -0.00806 0.00000 0.07738 0.07761 -2.00999 D67 0.85523 -0.00083 0.00000 0.06739 0.06733 0.92257 D68 -2.07076 -0.00447 0.00000 -0.05930 -0.05973 -2.13048 D69 1.26960 -0.01170 0.00000 -0.04930 -0.04945 1.22015 D70 -0.02610 0.00110 0.00000 -0.05441 -0.05455 -0.08065 D71 -2.96893 -0.00613 0.00000 -0.04442 -0.04427 -3.01321 D72 2.08760 0.00806 0.00000 -0.07737 -0.07761 2.00999 D73 -0.85523 0.00083 0.00000 -0.06738 -0.06733 -0.92256 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.18156 0.00874 0.00000 -0.02341 -0.02337 -2.20494 D76 2.03521 0.00936 0.00000 -0.02652 -0.02646 2.00875 D77 2.18156 -0.00874 0.00000 0.02341 0.02337 2.20493 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.06642 0.00063 0.00000 -0.00311 -0.00309 -2.06950 D80 -2.03520 -0.00936 0.00000 0.02651 0.02645 -2.00875 D81 2.06642 -0.00063 0.00000 0.00310 0.00308 2.06950 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -0.04201 0.00075 0.00000 -0.08720 -0.08661 -0.12863 D84 -3.06361 0.00823 0.00000 -0.09703 -0.09702 3.12255 D85 0.04201 -0.00075 0.00000 0.08720 0.08661 0.12862 D86 3.06361 -0.00823 0.00000 0.09702 0.09702 -3.12256 Item Value Threshold Converged? Maximum Force 0.231147 0.000450 NO RMS Force 0.025484 0.000300 NO Maximum Displacement 0.175440 0.001800 NO RMS Displacement 0.044855 0.001200 NO Predicted change in Energy= 8.416270D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746287 2.534184 0.567864 2 6 0 0.746286 2.534184 -0.567865 3 6 0 0.028092 1.415271 1.271596 4 6 0 0.028090 1.415270 -1.271595 5 6 0 0.915563 -0.302846 0.714876 6 6 0 0.915564 -0.302846 -0.714876 7 6 0 -1.433197 1.299851 -0.764615 8 1 0 -0.044110 1.397018 -2.508594 9 6 0 -1.433196 1.299853 0.764617 10 1 0 -1.998563 0.388623 -1.090551 11 1 0 -1.940383 2.192327 -1.210357 12 1 0 -1.998564 0.388627 1.090556 13 1 0 -1.940380 2.192332 1.210358 14 1 0 -0.044107 1.397019 2.508595 15 6 0 0.187957 -1.541813 1.183580 16 1 0 1.966732 -0.334323 1.105386 17 6 0 0.187962 -1.541813 -1.183582 18 1 0 1.966734 -0.334319 -1.105384 19 8 0 -0.157236 -2.352476 -0.000002 20 1 0 1.196190 3.338886 1.155272 21 1 0 1.196189 3.338886 -1.155274 22 8 0 -0.156619 -2.291592 -2.124047 23 8 0 -0.156629 -2.291590 2.124044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.135729 0.000000 3 C 1.504330 2.269666 0.000000 4 C 2.269666 1.504330 2.543191 0.000000 5 C 2.845875 3.118143 2.012329 2.772291 0.000000 6 C 3.118142 2.845875 2.772292 2.012329 1.429752 7 C 2.837116 2.512455 2.508952 1.551036 3.205340 8 H 3.373791 2.384177 3.780923 1.239239 3.768457 9 C 2.512455 2.837115 1.551036 2.508952 2.843904 10 H 3.858493 3.522900 3.277357 2.279058 3.497117 11 H 3.239928 2.783496 3.261718 2.117181 4.253098 12 H 3.522900 3.858493 2.279058 3.277359 3.018511 13 H 2.783494 3.239924 2.117181 3.261716 3.824634 14 H 2.384177 3.373791 1.239239 3.780923 2.651025 15 C 4.159878 4.471357 2.962709 3.846788 1.511334 16 H 3.163344 3.538020 2.616683 3.531210 1.121804 17 C 4.471358 4.159878 3.846791 2.962710 2.380879 18 H 3.538016 3.163342 3.531208 2.616682 2.102213 19 O 5.001827 5.001826 3.980857 3.980856 2.421349 20 H 1.093164 1.954267 2.253504 3.309749 3.678983 21 H 1.954267 1.093164 3.309749 2.253504 4.103465 22 O 5.599083 5.150248 5.030441 3.808099 3.628246 23 O 5.150247 5.599082 3.808097 5.030437 2.662790 6 7 8 9 10 6 C 0.000000 7 C 2.843904 0.000000 8 H 2.651026 2.231696 0.000000 9 C 3.205342 1.529232 3.557094 0.000000 10 H 3.018509 1.120807 2.616791 2.142808 0.000000 11 H 3.824634 1.119124 2.431828 2.225820 1.808615 12 H 3.497122 2.142808 4.217893 1.120807 2.181107 13 H 4.253099 2.225820 4.249584 1.119124 2.924197 14 H 3.768458 3.557093 5.017189 2.231696 4.217891 15 C 2.380879 3.807710 4.724694 3.298292 3.698530 16 H 2.102212 4.210338 4.483512 3.787633 4.590027 17 C 1.511334 3.298294 3.232065 3.807716 2.918241 18 H 1.121804 3.787633 3.001669 4.210338 4.030687 19 O 2.421349 3.943628 4.512709 3.943631 3.477558 20 H 4.103464 3.841524 4.328177 3.350215 4.894305 21 H 3.678982 3.350216 2.672202 3.841523 4.349100 22 O 2.662790 4.046748 3.710307 4.782521 3.412393 23 O 3.628246 4.782513 5.922823 4.046743 4.572733 11 12 13 14 15 11 H 0.000000 12 H 2.924196 0.000000 13 H 2.420715 1.808615 0.000000 14 H 4.249586 2.616790 2.431829 0.000000 15 C 4.919814 2.918240 4.298182 3.232066 0.000000 16 H 5.197324 4.030688 4.654087 3.001669 2.151322 17 C 4.298183 3.698540 4.919820 4.724697 2.367162 18 H 4.654087 4.590031 5.197323 4.483510 3.140293 19 O 5.029892 3.477564 5.029896 4.512712 1.475533 20 H 4.092541 4.349100 3.340014 2.672202 4.983829 21 H 3.340017 4.894305 4.092537 4.328177 5.505269 22 O 4.911433 4.572746 5.865631 5.922827 3.409003 23 O 5.865622 3.412387 4.911430 3.710307 1.251151 16 17 18 19 20 16 H 0.000000 17 C 3.140291 0.000000 18 H 2.210770 2.151322 0.000000 19 O 3.131464 1.475533 3.131466 0.000000 20 H 3.753490 5.505269 4.381409 5.963055 0.000000 21 H 4.381413 4.983828 3.753487 5.963054 2.310546 22 O 4.332293 1.251151 3.062224 2.124918 6.654796 23 O 3.062225 3.409003 4.332296 2.124918 5.871192 21 22 23 21 H 0.000000 22 O 5.871191 0.000000 23 O 6.654795 4.248092 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538825 0.567860 -0.755219 2 6 0 -2.538823 -0.567869 -0.755215 3 6 0 -1.422240 1.271595 -0.033413 4 6 0 -1.422237 -1.271596 -0.033405 5 6 0 0.298737 0.714874 -0.915324 6 6 0 0.298738 -0.714878 -0.915322 7 6 0 -1.311542 -0.764612 1.428247 8 1 0 -1.404217 -2.508595 0.038857 9 6 0 -1.311546 0.764620 1.428242 10 1 0 -0.402146 -1.090546 1.996556 11 1 0 -2.205653 -1.210354 1.932547 12 1 0 -0.402153 1.090561 1.996551 13 1 0 -2.205659 1.210361 1.932537 14 1 0 -1.404223 2.508594 0.038842 15 6 0 1.535345 1.183581 -0.183718 16 1 0 0.333611 1.105381 -1.966387 17 6 0 1.535348 -1.183581 -0.183717 18 1 0 0.333610 -1.105389 -1.966383 19 8 0 2.344890 0.000002 0.164097 20 1 0 -3.342069 1.155266 -1.207723 21 1 0 -3.342066 -1.155280 -1.207715 22 8 0 2.284010 -2.124044 0.163288 23 8 0 2.284003 2.124047 0.163287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3123031 0.7168597 0.5823462 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.8591468238 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000001 0.003290 -0.000001 Ang= 0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.504312127 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0097 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 -0.003753280 -0.007970078 0.434193587 2 6 -0.003753931 -0.007970117 -0.434193613 3 6 -0.001813032 -0.049760686 0.066484171 4 6 -0.001813021 -0.049760656 -0.066484141 5 6 -0.006239797 0.036204413 0.074803120 6 6 -0.006239678 0.036204425 -0.074803109 7 6 -0.002900439 0.003115478 -0.012223788 8 1 0.016200079 0.003373661 0.064306614 9 6 -0.002900397 0.003115525 0.012223769 10 1 0.014748971 0.013716015 -0.006656375 11 1 0.000897132 -0.011690333 0.007938377 12 1 0.014749011 0.013715988 0.006656336 13 1 0.000897081 -0.011690337 -0.007938345 14 1 0.016200012 0.003373641 -0.064306629 15 6 -0.049107055 -0.125139194 0.000765688 16 1 -0.020549817 0.008491387 0.005057438 17 6 -0.049106940 -0.125139221 -0.000765777 18 1 -0.020549817 0.008491341 -0.005057442 19 8 0.034276612 0.101381441 0.000000029 20 1 0.000745426 -0.005605225 0.005239911 21 1 0.000745384 -0.005605224 -0.005239906 22 8 0.034633702 0.084573900 -0.000672228 23 8 0.034633794 0.084573855 0.000672312 ------------------------------------------------------------------- Cartesian Forces: Max 0.434193613 RMS 0.083475962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.383445536 RMS 0.037982747 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02860 0.00031 0.00317 0.01042 0.01358 Eigenvalues --- 0.01415 0.02039 0.02118 0.02273 0.02505 Eigenvalues --- 0.02714 0.02910 0.03006 0.03124 0.03717 Eigenvalues --- 0.03966 0.04060 0.04193 0.04233 0.04397 Eigenvalues --- 0.04670 0.04701 0.05103 0.05929 0.07014 Eigenvalues --- 0.07150 0.07535 0.07910 0.07999 0.08383 Eigenvalues --- 0.10120 0.10857 0.10872 0.11324 0.11418 Eigenvalues --- 0.12621 0.16006 0.16695 0.18044 0.20575 Eigenvalues --- 0.21049 0.21159 0.22124 0.23704 0.24217 Eigenvalues --- 0.24413 0.24690 0.27096 0.28469 0.28692 Eigenvalues --- 0.28975 0.28981 0.29232 0.29402 0.29449 Eigenvalues --- 0.30618 0.30643 0.34665 0.34782 0.37488 Eigenvalues --- 0.74364 0.76656 0.866901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D9 D15 D12 1 0.59359 0.59359 0.12172 -0.12172 -0.10515 D6 R1 D67 D73 D60 1 0.10515 0.10195 -0.09521 0.09521 0.09325 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.08866 0.08866 0.06481 0.02505 2 R2 -0.00108 0.00108 0.00000 0.00031 3 R3 0.00005 -0.00005 0.00000 0.00317 4 R4 -0.00108 0.00108 0.00346 0.01042 5 R5 0.00005 -0.00005 0.00000 0.01358 6 R6 0.01313 -0.01313 0.00000 0.01415 7 R7 0.01683 -0.01683 0.00000 0.02039 8 R8 0.04336 -0.04336 -0.00125 0.02118 9 R9 0.01313 -0.01313 -0.00902 0.02273 10 R10 0.01682 -0.01682 -0.01822 -0.02860 11 R11 0.04336 -0.04336 0.00000 0.02714 12 R12 -0.01858 0.01858 0.00000 0.02910 13 R13 0.00240 -0.00240 -0.00730 0.03006 14 R14 0.00585 -0.00585 -0.00256 0.03124 15 R15 0.00240 -0.00240 0.00000 0.03717 16 R16 0.00585 -0.00585 0.00000 0.03966 17 R17 0.04104 -0.04104 0.00000 0.04060 18 R18 0.00118 -0.00118 0.00061 0.04193 19 R19 -0.00011 0.00011 0.00000 0.04233 20 R20 0.00118 -0.00118 -0.00183 0.04397 21 R21 -0.00011 0.00011 -0.01737 0.04670 22 R22 0.04076 -0.04076 0.00000 0.04701 23 R23 0.00465 -0.00465 -0.00025 0.05103 24 R24 0.04076 -0.04076 0.00000 0.05929 25 R25 0.00465 -0.00465 -0.00579 0.07014 26 A1 0.00238 -0.00238 0.00000 0.07150 27 A2 0.00577 -0.00577 0.00000 0.07535 28 A3 -0.01051 0.01051 -0.01700 0.07910 29 A4 0.00238 -0.00238 0.00000 0.07999 30 A5 0.00577 -0.00577 -0.00004 0.08383 31 A6 -0.01051 0.01051 -0.01937 0.10120 32 A7 0.03440 -0.03440 0.00000 0.10857 33 A8 -0.00455 0.00455 0.01210 0.10872 34 A9 -0.14256 0.14256 0.00472 0.11324 35 A10 0.00192 -0.00192 0.00000 0.11418 36 A11 0.00243 -0.00243 0.00000 0.12621 37 A12 0.12306 -0.12306 -0.02660 0.16006 38 A13 0.03440 -0.03440 0.00000 0.16695 39 A14 -0.00455 0.00455 0.00000 0.18044 40 A15 -0.14256 0.14256 -0.03625 0.20575 41 A16 0.00192 -0.00192 0.00000 0.21049 42 A17 0.00243 -0.00243 0.00505 0.21159 43 A18 0.12306 -0.12306 0.00000 0.22124 44 A19 -0.00908 0.00908 0.00000 0.23704 45 A20 0.03465 -0.03465 0.00000 0.24217 46 A21 0.01587 -0.01587 -0.00118 0.24413 47 A22 0.01718 -0.01718 -0.02742 0.24690 48 A23 -0.04618 0.04618 -0.01432 0.27096 49 A24 -0.01484 0.01484 0.00000 0.28469 50 A25 -0.00908 0.00908 0.00571 0.28692 51 A26 0.03465 -0.03465 0.00613 0.28975 52 A27 0.01587 -0.01587 0.00000 0.28981 53 A28 0.01718 -0.01718 0.01097 0.29232 54 A29 -0.04618 0.04618 -0.01128 0.29402 55 A30 -0.01484 0.01484 0.00000 0.29449 56 A31 -0.02342 0.02342 -0.03092 0.30618 57 A32 0.03113 -0.03113 0.00000 0.30643 58 A33 -0.01246 0.01246 -0.00313 0.34665 59 A34 0.01063 -0.01063 0.00000 0.34782 60 A35 -0.01252 0.01252 0.06247 0.37488 61 A36 0.00610 -0.00610 0.00000 0.74364 62 A37 -0.02342 0.02342 -0.01741 0.76656 63 A38 0.03113 -0.03113 0.21565 0.86690 64 A39 -0.01246 0.01246 0.000001000.00000 65 A40 0.01063 -0.01063 0.000001000.00000 66 A41 -0.01252 0.01252 0.000001000.00000 67 A42 0.00610 -0.00610 0.000001000.00000 68 A43 -0.03899 0.03899 0.000001000.00000 69 A44 0.07751 -0.07751 0.000001000.00000 70 A45 -0.03693 0.03693 0.000001000.00000 71 A46 -0.03899 0.03899 0.000001000.00000 72 A47 0.07751 -0.07751 0.000001000.00000 73 A48 -0.03693 0.03693 0.000001000.00000 74 A49 0.00649 -0.00649 0.000001000.00000 75 D1 0.00000 0.00000 0.000001000.00000 76 D2 -0.04558 0.04558 0.000001000.00000 77 D3 0.04558 -0.04558 0.000001000.00000 78 D4 0.00000 0.00000 0.000001000.00000 79 D5 -0.01658 0.01658 0.000001000.00000 80 D6 -0.03548 0.03548 0.000001000.00000 81 D7 -0.08725 0.08725 0.000001000.00000 82 D8 -0.06019 0.06019 0.000001000.00000 83 D9 -0.07909 0.07909 0.000001000.00000 84 D10 -0.13086 0.13086 0.000001000.00000 85 D11 0.01658 -0.01658 0.000001000.00000 86 D12 0.03548 -0.03548 0.000001000.00000 87 D13 0.08726 -0.08726 0.000001000.00000 88 D14 0.06018 -0.06018 0.000001000.00000 89 D15 0.07909 -0.07909 0.000001000.00000 90 D16 0.13086 -0.13086 0.000001000.00000 91 D17 0.01771 -0.01771 0.000001000.00000 92 D18 -0.01712 0.01712 0.000001000.00000 93 D19 -0.03403 0.03403 0.000001000.00000 94 D20 0.02955 -0.02955 0.000001000.00000 95 D21 -0.00527 0.00527 0.000001000.00000 96 D22 -0.02218 0.02218 0.000001000.00000 97 D23 0.16969 -0.16969 0.000001000.00000 98 D24 0.13487 -0.13487 0.000001000.00000 99 D25 0.11796 -0.11796 0.000001000.00000 100 D26 0.01925 -0.01925 0.000001000.00000 101 D27 0.03665 -0.03665 0.000001000.00000 102 D28 0.05236 -0.05236 0.000001000.00000 103 D29 -0.01989 0.01989 0.000001000.00000 104 D30 -0.00249 0.00249 0.000001000.00000 105 D31 0.01322 -0.01322 0.000001000.00000 106 D32 -0.07410 0.07410 0.000001000.00000 107 D33 -0.05670 0.05670 0.000001000.00000 108 D34 -0.04098 0.04098 0.000001000.00000 109 D35 -0.01770 0.01770 0.000001000.00000 110 D36 0.01713 -0.01713 0.000001000.00000 111 D37 0.03404 -0.03404 0.000001000.00000 112 D38 -0.02954 0.02954 0.000001000.00000 113 D39 0.00528 -0.00528 0.000001000.00000 114 D40 0.02220 -0.02220 0.000001000.00000 115 D41 -0.16968 0.16968 0.000001000.00000 116 D42 -0.13485 0.13485 0.000001000.00000 117 D43 -0.11794 0.11794 0.000001000.00000 118 D44 -0.01924 0.01924 0.000001000.00000 119 D45 -0.03663 0.03663 0.000001000.00000 120 D46 -0.05235 0.05235 0.000001000.00000 121 D47 0.01990 -0.01990 0.000001000.00000 122 D48 0.00250 -0.00250 0.000001000.00000 123 D49 -0.01321 0.01321 0.000001000.00000 124 D50 0.07411 -0.07411 0.000001000.00000 125 D51 0.05671 -0.05671 0.000001000.00000 126 D52 0.04099 -0.04099 0.000001000.00000 127 D53 -0.00001 0.00001 0.000001000.00000 128 D54 -0.04531 0.04531 0.000001000.00000 129 D55 -0.01110 0.01110 0.000001000.00000 130 D56 0.04529 -0.04529 0.000001000.00000 131 D57 -0.00001 0.00001 0.000001000.00000 132 D58 0.03420 -0.03420 0.000001000.00000 133 D59 0.01108 -0.01108 0.000001000.00000 134 D60 -0.03422 0.03422 0.000001000.00000 135 D61 -0.00001 0.00001 0.000001000.00000 136 D62 0.17175 -0.17175 0.000001000.00000 137 D63 0.17397 -0.17397 0.000001000.00000 138 D64 0.15100 -0.15100 0.000001000.00000 139 D65 0.15323 -0.15323 0.000001000.00000 140 D66 0.20494 -0.20494 0.000001000.00000 141 D67 0.20717 -0.20717 0.000001000.00000 142 D68 -0.17173 0.17173 0.000001000.00000 143 D69 -0.17395 0.17395 0.000001000.00000 144 D70 -0.15099 0.15099 0.000001000.00000 145 D71 -0.15321 0.15321 0.000001000.00000 146 D72 -0.20493 0.20493 0.000001000.00000 147 D73 -0.20715 0.20715 0.000001000.00000 148 D74 -0.00001 0.00001 0.000001000.00000 149 D75 -0.03052 0.03052 0.000001000.00000 150 D76 -0.03777 0.03777 0.000001000.00000 151 D77 0.03050 -0.03050 0.000001000.00000 152 D78 -0.00001 0.00001 0.000001000.00000 153 D79 -0.00727 0.00727 0.000001000.00000 154 D80 0.03776 -0.03776 0.000001000.00000 155 D81 0.00725 -0.00725 0.000001000.00000 156 D82 -0.00001 0.00001 0.000001000.00000 157 D83 -0.24146 0.24146 0.000001000.00000 158 D84 -0.25766 0.25766 0.000001000.00000 159 D85 0.24145 -0.24145 0.000001000.00000 160 D86 0.25766 -0.25766 0.000001000.00000 RFO step: Lambda0=7.853521045D-02 Lambda=-8.56514531D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.03468048 RMS(Int)= 0.00131699 Iteration 2 RMS(Cart)= 0.00145848 RMS(Int)= 0.00033892 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00033891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14622 0.38345 0.00000 0.00124 0.00160 2.14781 R2 2.84277 -0.03773 0.00000 0.00559 0.00576 2.84853 R3 2.06578 -0.00100 0.00000 -0.00159 -0.00159 2.06419 R4 2.84277 -0.03773 0.00000 0.00559 0.00576 2.84853 R5 2.06578 -0.00100 0.00000 -0.00159 -0.00159 2.06419 R6 3.80275 -0.05305 0.00000 -0.17268 -0.17278 3.62997 R7 2.93103 0.00143 0.00000 0.00984 0.00984 2.94087 R8 2.34182 -0.06518 0.00000 -0.02728 -0.02728 2.31454 R9 3.80275 -0.05305 0.00000 -0.17268 -0.17278 3.62997 R10 2.93103 0.00143 0.00000 0.00984 0.00984 2.94087 R11 2.34182 -0.06518 0.00000 -0.02728 -0.02728 2.31454 R12 2.70184 0.08444 0.00000 0.02696 0.02666 2.72850 R13 2.85601 -0.01309 0.00000 0.00227 0.00229 2.85830 R14 2.11990 -0.01773 0.00000 -0.00485 -0.00485 2.11505 R15 2.85601 -0.01309 0.00000 0.00227 0.00229 2.85830 R16 2.11990 -0.01773 0.00000 -0.00485 -0.00485 2.11505 R17 2.88983 0.05323 0.00000 0.02239 0.02239 2.91222 R18 2.11802 -0.01665 0.00000 -0.00656 -0.00656 2.11146 R19 2.11484 -0.01289 0.00000 -0.00720 -0.00720 2.10763 R20 2.11802 -0.01665 0.00000 -0.00656 -0.00656 2.11146 R21 2.11484 -0.01289 0.00000 -0.00720 -0.00720 2.10763 R22 2.78835 -0.02164 0.00000 -0.00660 -0.00665 2.78171 R23 2.36433 -0.05972 0.00000 -0.01735 -0.01735 2.34698 R24 2.78835 -0.02164 0.00000 -0.00660 -0.00665 2.78171 R25 2.36433 -0.05972 0.00000 -0.01735 -0.01735 2.34698 A1 2.05760 -0.03234 0.00000 -0.00810 -0.00832 2.04928 A2 2.13808 0.02302 0.00000 0.00911 0.00913 2.14722 A3 2.08591 0.00929 0.00000 -0.00204 -0.00201 2.08390 A4 2.05760 -0.03234 0.00000 -0.00810 -0.00832 2.04928 A5 2.13808 0.02302 0.00000 0.00911 0.00913 2.14722 A6 2.08591 0.00929 0.00000 -0.00204 -0.00201 2.08390 A7 1.87033 0.00780 0.00000 0.01855 0.01855 1.88888 A8 1.93075 0.01115 0.00000 -0.00965 -0.00991 1.92084 A9 2.10102 -0.02033 0.00000 -0.07448 -0.07388 2.02714 A10 1.83541 -0.02930 0.00000 0.00972 0.00964 1.84505 A11 1.86426 0.00942 0.00000 0.01083 0.00982 1.87408 A12 1.84449 0.01832 0.00000 0.05480 0.05423 1.89872 A13 1.87033 0.00780 0.00000 0.01855 0.01855 1.88888 A14 1.93075 0.01115 0.00000 -0.00965 -0.00991 1.92084 A15 2.10102 -0.02033 0.00000 -0.07448 -0.07388 2.02714 A16 1.83541 -0.02930 0.00000 0.00972 0.00964 1.84505 A17 1.86426 0.00942 0.00000 0.01083 0.00982 1.87408 A18 1.84449 0.01832 0.00000 0.05480 0.05423 1.89872 A19 1.85111 0.01787 0.00000 0.00470 0.00487 1.85597 A20 1.98429 -0.01686 0.00000 0.01896 0.01924 2.00353 A21 1.91867 -0.00698 0.00000 0.00946 0.00948 1.92815 A22 1.88612 -0.00774 0.00000 -0.00222 -0.00282 1.88330 A23 1.92635 0.00995 0.00000 -0.02090 -0.02108 1.90527 A24 1.89669 0.00460 0.00000 -0.01107 -0.01129 1.88541 A25 1.85111 0.01787 0.00000 0.00470 0.00487 1.85597 A26 1.98429 -0.01686 0.00000 0.01896 0.01924 2.00353 A27 1.91867 -0.00698 0.00000 0.00946 0.00948 1.92814 A28 1.88612 -0.00774 0.00000 -0.00222 -0.00282 1.88330 A29 1.92635 0.00995 0.00000 -0.02089 -0.02108 1.90527 A30 1.89669 0.00460 0.00000 -0.01107 -0.01128 1.88541 A31 1.90378 0.02374 0.00000 -0.01138 -0.01146 1.89232 A32 2.02716 -0.01743 0.00000 -0.00045 -0.00040 2.02675 A33 1.81053 -0.00124 0.00000 0.00613 0.00607 1.81660 A34 1.86587 -0.00856 0.00000 0.01273 0.01293 1.87879 A35 1.98045 0.00062 0.00000 -0.00896 -0.00912 1.97134 A36 1.87961 0.00268 0.00000 0.00098 0.00099 1.88060 A37 1.90378 0.02374 0.00000 -0.01138 -0.01146 1.89232 A38 2.02716 -0.01743 0.00000 -0.00045 -0.00040 2.02676 A39 1.81053 -0.00124 0.00000 0.00613 0.00607 1.81660 A40 1.86587 -0.00856 0.00000 0.01273 0.01293 1.87879 A41 1.98045 0.00062 0.00000 -0.00896 -0.00912 1.97134 A42 1.87961 0.00268 0.00000 0.00098 0.00099 1.88060 A43 1.89047 -0.01300 0.00000 -0.01297 -0.01395 1.87652 A44 2.60018 -0.07321 0.00000 -0.01550 -0.01510 2.58508 A45 1.78163 0.08542 0.00000 0.03041 0.03098 1.81261 A46 1.89047 -0.01300 0.00000 -0.01297 -0.01395 1.87652 A47 2.60018 -0.07321 0.00000 -0.01550 -0.01510 2.58508 A48 1.78163 0.08542 0.00000 0.03041 0.03098 1.81261 A49 1.86173 0.04144 0.00000 0.01614 0.01416 1.87589 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.08075 -0.00019 0.00000 -0.01987 -0.01993 3.06083 D3 -3.08075 0.00019 0.00000 0.01987 0.01993 -3.06083 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.05748 -0.00832 0.00000 -0.01535 -0.01542 1.04206 D6 -0.93434 0.01638 0.00000 -0.03217 -0.03198 -0.96631 D7 -3.09396 -0.00339 0.00000 -0.03865 -0.03895 -3.13291 D8 -2.14307 -0.00795 0.00000 -0.03419 -0.03419 -2.17725 D9 2.14830 0.01675 0.00000 -0.05101 -0.05074 2.09756 D10 -0.01133 -0.00302 0.00000 -0.05750 -0.05771 -0.06904 D11 -1.05748 0.00832 0.00000 0.01535 0.01542 -1.04206 D12 0.93434 -0.01638 0.00000 0.03217 0.03198 0.96631 D13 3.09396 0.00339 0.00000 0.03865 0.03895 3.13292 D14 2.14307 0.00795 0.00000 0.03419 0.03418 2.17725 D15 -2.14830 -0.01675 0.00000 0.05101 0.05074 -2.09756 D16 0.01133 0.00301 0.00000 0.05749 0.05771 0.06904 D17 -0.92929 -0.02352 0.00000 0.00404 0.00411 -0.92519 D18 -2.99932 -0.01617 0.00000 -0.00707 -0.00685 -3.00617 D19 1.15328 -0.00509 0.00000 -0.01307 -0.01314 1.14014 D20 1.12584 -0.02148 0.00000 0.00644 0.00646 1.13230 D21 -0.94418 -0.01412 0.00000 -0.00466 -0.00450 -0.94868 D22 -3.07477 -0.00304 0.00000 -0.01067 -0.01078 -3.08556 D23 3.08042 -0.00975 0.00000 0.07674 0.07675 -3.12601 D24 1.01040 -0.00239 0.00000 0.06564 0.06579 1.07619 D25 -1.12020 0.00869 0.00000 0.05964 0.05951 -1.06069 D26 0.85124 0.01508 0.00000 0.02753 0.02736 0.87860 D27 2.96022 0.01018 0.00000 0.03508 0.03513 2.99535 D28 -1.26453 0.00329 0.00000 0.04026 0.04031 -1.22422 D29 -1.16254 0.01659 0.00000 0.00514 0.00517 -1.15737 D30 0.94644 0.01169 0.00000 0.01268 0.01293 0.95938 D31 3.00488 0.00479 0.00000 0.01786 0.01812 3.02300 D32 -3.13111 0.01077 0.00000 -0.03360 -0.03429 3.11779 D33 -1.02212 0.00587 0.00000 -0.02605 -0.02653 -1.04865 D34 1.03631 -0.00102 0.00000 -0.02088 -0.02134 1.01497 D35 0.92930 0.02352 0.00000 -0.00403 -0.00410 0.92520 D36 2.99932 0.01617 0.00000 0.00707 0.00686 3.00618 D37 -1.15327 0.00509 0.00000 0.01308 0.01315 -1.14013 D38 -1.12584 0.02148 0.00000 -0.00643 -0.00645 -1.13230 D39 0.94418 0.01412 0.00000 0.00467 0.00450 0.94869 D40 3.07478 0.00304 0.00000 0.01067 0.01079 3.08557 D41 -3.08042 0.00975 0.00000 -0.07674 -0.07675 3.12602 D42 -1.01039 0.00239 0.00000 -0.06563 -0.06579 -1.07618 D43 1.12020 -0.00869 0.00000 -0.05963 -0.05950 1.06070 D44 -0.85123 -0.01508 0.00000 -0.02753 -0.02736 -0.87859 D45 -2.96022 -0.01018 0.00000 -0.03508 -0.03512 -2.99534 D46 1.26453 -0.00329 0.00000 -0.04025 -0.04031 1.22423 D47 1.16254 -0.01659 0.00000 -0.00513 -0.00516 1.15738 D48 -0.94644 -0.01169 0.00000 -0.01268 -0.01293 -0.95937 D49 -3.00488 -0.00479 0.00000 -0.01785 -0.01811 -3.02299 D50 3.13111 -0.01077 0.00000 0.03360 0.03430 -3.11778 D51 1.02212 -0.00587 0.00000 0.02606 0.02653 1.04866 D52 -1.03631 0.00102 0.00000 0.02088 0.02135 -1.01496 D53 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D54 -2.13380 0.01407 0.00000 -0.02393 -0.02413 -2.15793 D55 2.07752 0.00744 0.00000 0.00284 0.00282 2.08034 D56 2.13380 -0.01407 0.00000 0.02392 0.02412 2.15791 D57 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D58 -2.07187 -0.00663 0.00000 0.02677 0.02694 -2.04493 D59 -2.07752 -0.00744 0.00000 -0.00285 -0.00283 -2.08035 D60 2.07186 0.00663 0.00000 -0.02678 -0.02695 2.04491 D61 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D62 2.13049 0.00578 0.00000 0.07316 0.07267 2.20316 D63 -1.22015 0.01345 0.00000 0.09565 0.09552 -1.12463 D64 0.08066 -0.00126 0.00000 0.05750 0.05684 0.13750 D65 3.01321 0.00641 0.00000 0.07999 0.07968 3.09289 D66 -2.00999 -0.01135 0.00000 0.09014 0.08975 -1.92024 D67 0.92257 -0.00368 0.00000 0.11264 0.11259 1.03516 D68 -2.13048 -0.00578 0.00000 -0.07315 -0.07267 -2.20315 D69 1.22015 -0.01345 0.00000 -0.09564 -0.09551 1.12464 D70 -0.08065 0.00126 0.00000 -0.05749 -0.05683 -0.13749 D71 -3.01321 -0.00641 0.00000 -0.07999 -0.07968 -3.09288 D72 2.00999 0.01135 0.00000 -0.09013 -0.08974 1.92025 D73 -0.92256 0.00368 0.00000 -0.11263 -0.11258 -1.03515 D74 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D75 -2.20494 0.01207 0.00000 -0.00057 -0.00063 -2.20556 D76 2.00875 0.01405 0.00000 -0.00497 -0.00500 2.00375 D77 2.20493 -0.01207 0.00000 0.00057 0.00062 2.20555 D78 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D79 -2.06950 0.00197 0.00000 -0.00440 -0.00438 -2.07388 D80 -2.00875 -0.01405 0.00000 0.00496 0.00499 -2.00376 D81 2.06950 -0.00197 0.00000 0.00439 0.00437 2.07386 D82 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D83 -0.12863 -0.00191 0.00000 -0.09349 -0.09372 -0.22234 D84 3.12255 0.00952 0.00000 -0.10161 -0.10242 3.02014 D85 0.12862 0.00191 0.00000 0.09349 0.09371 0.22234 D86 -3.12256 -0.00952 0.00000 0.10161 0.10241 -3.02014 Item Value Threshold Converged? Maximum Force 0.383446 0.000450 NO RMS Force 0.037983 0.000300 NO Maximum Displacement 0.173577 0.001800 NO RMS Displacement 0.034690 0.001200 NO Predicted change in Energy=-3.688023D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745500 2.510215 0.568286 2 6 0 0.745497 2.510215 -0.568288 3 6 0 0.041604 1.372230 1.262333 4 6 0 0.041600 1.372229 -1.262332 5 6 0 0.877941 -0.270436 0.721931 6 6 0 0.877944 -0.270434 -0.721931 7 6 0 -1.431798 1.276714 -0.770536 8 1 0 0.047737 1.400290 -2.486796 9 6 0 -1.431796 1.276720 0.770543 10 1 0 -2.006396 0.380307 -1.109252 11 1 0 -1.922110 2.179152 -1.205416 12 1 0 -2.006398 0.380319 1.109267 13 1 0 -1.922101 2.179164 1.205417 14 1 0 0.047746 1.400292 2.486797 15 6 0 0.171865 -1.524635 1.186949 16 1 0 1.934367 -0.311257 1.089343 17 6 0 0.171879 -1.524637 -1.186956 18 1 0 1.934372 -0.311247 -1.089339 19 8 0 -0.077009 -2.358922 -0.000004 20 1 0 1.162856 3.325411 1.163629 21 1 0 1.162852 3.325410 -1.163633 22 8 0 -0.193731 -2.239196 -2.134704 23 8 0 -0.193760 -2.239190 2.134694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.136575 0.000000 3 C 1.507375 2.267521 0.000000 4 C 2.267521 1.507375 2.524664 0.000000 5 C 2.788040 3.068261 1.920897 2.708341 0.000000 6 C 3.068259 2.788038 2.708342 1.920897 1.443862 7 C 2.838062 2.510586 2.512488 1.556241 3.155317 8 H 3.324505 2.323677 3.749239 1.224801 3.711669 9 C 2.510585 2.838060 1.556242 2.512488 2.780457 10 H 3.863104 3.521656 3.286735 2.280708 3.477944 11 H 3.220523 2.762547 3.255316 2.123799 4.189920 12 H 3.521656 3.863105 2.280708 3.286740 2.982101 13 H 2.762540 3.220513 2.123798 3.255311 3.751604 14 H 2.323677 3.324505 1.224801 3.749239 2.568133 15 C 4.122113 4.437334 2.900772 3.795756 1.512548 16 H 3.105738 3.481646 2.539017 3.456453 1.119238 17 C 4.437336 4.122114 3.795764 2.900773 2.390689 18 H 3.481635 3.105731 3.456447 2.539016 2.097239 19 O 4.970711 4.970710 3.940693 3.940688 2.407258 20 H 1.092321 1.959151 2.254299 3.310200 3.634060 21 H 1.959151 1.092321 3.310200 2.254300 4.070213 22 O 5.544837 5.088489 4.963632 3.722742 3.631096 23 O 5.088487 5.544833 3.722737 4.963620 2.649611 6 7 8 9 10 6 C 0.000000 7 C 2.780457 0.000000 8 H 2.568133 2.269327 0.000000 9 C 3.155323 1.541079 3.579741 0.000000 10 H 2.982096 1.117335 2.675342 2.160405 0.000000 11 H 3.751604 1.115311 2.475654 2.226927 1.803384 12 H 3.477959 2.160405 4.265148 1.117334 2.218519 13 H 4.189923 2.226927 4.256683 1.115311 2.932693 14 H 3.711670 3.579741 4.973593 2.269327 4.265142 15 C 2.390689 3.775056 4.697553 3.254645 3.694072 16 H 2.097239 4.160754 4.390619 3.735553 4.565270 17 C 1.512548 3.254652 3.203154 3.775073 2.894776 18 H 1.119238 3.735553 2.905449 4.160756 4.001036 19 O 2.407259 3.955632 4.509032 3.955640 3.529355 20 H 4.070211 3.830194 4.274949 3.329245 4.887104 21 H 3.634057 3.329248 2.588500 3.830192 4.326745 22 O 2.649611 3.969306 3.664442 4.725985 3.346506 23 O 3.631096 4.725959 5.887471 3.969291 4.546494 11 12 13 14 15 11 H 0.000000 12 H 2.932689 0.000000 13 H 2.410834 1.803384 0.000000 14 H 4.256689 2.675340 2.475656 0.000000 15 C 4.881207 2.894774 4.254781 3.203156 0.000000 16 H 5.132297 4.001038 4.592169 2.905446 2.142014 17 C 4.254784 3.694102 4.881224 4.697561 2.373905 18 H 4.592169 4.565282 5.132293 4.390612 3.124137 19 O 5.044951 3.529373 5.044961 4.509039 1.472016 20 H 4.055035 4.326742 3.291290 2.588500 4.950309 21 H 3.291299 4.887104 4.055024 4.274949 5.479985 22 O 4.834529 4.546534 5.802205 5.887483 3.417256 23 O 5.802179 3.346489 4.834519 3.664442 1.241971 16 17 18 19 20 16 H 0.000000 17 C 3.124131 0.000000 18 H 2.178682 2.142015 0.000000 19 O 3.070055 1.472016 3.070061 0.000000 20 H 3.718347 5.479987 4.346997 5.933207 0.000000 21 H 4.347009 4.950307 3.718338 5.933205 2.327263 22 O 4.317433 1.241971 3.055912 2.141238 6.609401 23 O 3.055914 3.417256 4.317442 2.141239 5.809317 21 22 23 21 H 0.000000 22 O 5.809315 0.000000 23 O 6.609398 4.269398 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515413 0.568274 -0.746169 2 6 0 -2.515409 -0.568301 -0.746157 3 6 0 -1.376361 1.262329 -0.044008 4 6 0 -1.376352 -1.262335 -0.043985 5 6 0 0.265033 0.721926 -0.882836 6 6 0 0.265036 -0.721936 -0.882828 7 6 0 -1.278601 -0.770528 1.429263 8 1 0 -1.404419 -2.486800 -0.050070 9 6 0 -1.278611 0.770551 1.429249 10 1 0 -0.381320 -1.109237 2.002500 11 1 0 -2.180291 -1.205407 1.920949 12 1 0 -0.381339 1.109282 2.002486 13 1 0 -2.180310 1.205426 1.920921 14 1 0 -1.404436 2.486794 -0.050117 15 6 0 1.520303 1.186954 -0.178670 16 1 0 0.304249 1.089330 -1.939325 17 6 0 1.520312 -1.186952 -0.178666 18 1 0 0.304245 -1.089352 -1.939314 19 8 0 2.354971 0.000005 0.068944 20 1 0 -3.331244 1.163611 -1.162290 21 1 0 -3.331236 -1.163652 -1.162268 22 8 0 2.235429 -2.134694 0.185865 23 8 0 2.235410 2.134704 0.185861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3153488 0.7361580 0.5924975 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.8380898055 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000002 -0.002301 -0.000001 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.541492092 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0096 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 -0.003272061 -0.006296760 0.422542223 2 6 -0.003273954 -0.006296852 -0.422542284 3 6 0.007202888 -0.049970999 0.064653674 4 6 0.007202886 -0.049970889 -0.064653612 5 6 -0.008458747 0.042336381 0.069758371 6 6 -0.008458450 0.042336453 -0.069758310 7 6 -0.000387742 0.005386346 -0.009122958 8 1 0.005928951 -0.002060790 0.060753142 9 6 -0.000387649 0.005386463 0.009122880 10 1 0.013871484 0.011563474 -0.005399684 11 1 -0.000171826 -0.010599860 0.006978277 12 1 0.013871598 0.011563389 0.005399568 13 1 -0.000171953 -0.010599879 -0.006978192 14 1 0.005928747 -0.002060822 -0.060753155 15 6 -0.039303315 -0.115961865 -0.003269871 16 1 -0.018689325 0.007452521 0.006621954 17 6 -0.039303054 -0.115961963 0.003269687 18 1 -0.018689320 0.007452418 -0.006621979 19 8 0.025683681 0.091510419 0.000000064 20 1 0.001096375 -0.005001735 0.005145844 21 1 0.001096254 -0.005001716 -0.005145838 22 8 0.029342129 0.077398196 0.000462202 23 8 0.029342402 0.077398067 -0.000462002 ------------------------------------------------------------------- Cartesian Forces: Max 0.422542284 RMS 0.080448593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.374795127 RMS 0.036615241 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04612 -0.00272 0.00031 0.00317 0.01061 Eigenvalues --- 0.01359 0.01415 0.02039 0.02122 0.02367 Eigenvalues --- 0.02714 0.02909 0.03027 0.03601 0.03718 Eigenvalues --- 0.03965 0.04059 0.04190 0.04233 0.04402 Eigenvalues --- 0.04678 0.04701 0.05106 0.05929 0.07014 Eigenvalues --- 0.07149 0.07539 0.07924 0.07997 0.08413 Eigenvalues --- 0.10131 0.10828 0.10845 0.11322 0.11411 Eigenvalues --- 0.12613 0.16084 0.16685 0.18049 0.20470 Eigenvalues --- 0.21049 0.21054 0.22061 0.23704 0.24202 Eigenvalues --- 0.24431 0.24686 0.27084 0.28469 0.28690 Eigenvalues --- 0.28973 0.28981 0.29225 0.29404 0.29449 Eigenvalues --- 0.30625 0.30660 0.34666 0.34782 0.37452 Eigenvalues --- 0.74347 0.76612 0.901861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D83 D85 D84 1 0.56647 0.56647 -0.17220 0.17220 -0.14995 D86 R1 D64 D70 D62 1 0.14995 0.13274 0.10740 -0.10740 0.09015 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08364 0.13274 -0.03426 -0.04612 2 R2 0.00611 -0.06445 -0.02162 -0.00272 3 R3 -0.00140 -0.00005 0.00000 0.00031 4 R4 0.00611 -0.06445 0.00000 0.00317 5 R5 -0.00140 -0.00005 0.00563 0.01061 6 R6 -0.39165 0.56647 0.00000 0.01359 7 R7 0.00580 -0.01805 0.00000 0.01415 8 R8 -0.07281 0.05475 0.00000 0.02039 9 R9 -0.39165 0.56647 -0.00063 0.02122 10 R10 0.00580 -0.01805 -0.01660 0.02367 11 R11 -0.07281 0.05475 0.00000 0.02714 12 R12 0.07567 -0.06242 0.00000 0.02909 13 R13 0.00262 -0.01846 0.01163 0.03027 14 R14 -0.00295 -0.00235 0.02020 0.03601 15 R15 0.00262 -0.01846 0.00000 0.03718 16 R16 -0.00295 -0.00235 0.00000 0.03965 17 R17 0.03059 0.02593 0.00000 0.04059 18 R18 -0.00553 -0.00081 0.00077 0.04190 19 R19 -0.00639 0.00445 0.00000 0.04233 20 R20 -0.00553 -0.00081 -0.00822 0.04402 21 R21 -0.00639 0.00445 -0.02792 0.04678 22 R22 -0.03302 0.05017 0.00000 0.04701 23 R23 -0.02983 0.01401 -0.00082 0.05106 24 R24 -0.03302 0.05017 0.00000 0.05929 25 R25 -0.02983 0.01401 -0.01034 0.07014 26 A1 -0.02302 0.01170 0.00000 0.07149 27 A2 0.02622 -0.01572 0.00000 0.07539 28 A3 -0.00452 0.00300 -0.03226 0.07924 29 A4 -0.02302 0.01170 0.00000 0.07997 30 A5 0.02622 -0.01572 0.00455 0.08413 31 A6 -0.00452 0.00300 -0.03316 0.10131 32 A7 0.02428 -0.02392 0.01938 0.10828 33 A8 -0.02673 0.05007 0.00000 0.10845 34 A9 -0.14216 -0.02089 0.00769 0.11322 35 A10 0.02712 -0.05195 0.00000 0.11411 36 A11 0.02327 -0.03749 0.00000 0.12613 37 A12 0.10916 0.07657 -0.04846 0.16084 38 A13 0.02427 -0.02392 0.00000 0.16685 39 A14 -0.02673 0.05007 0.00000 0.18049 40 A15 -0.14216 -0.02089 -0.06333 0.20470 41 A16 0.02712 -0.05196 0.00000 0.21049 42 A17 0.02327 -0.03749 0.00872 0.21054 43 A18 0.10916 0.07657 0.00000 0.22061 44 A19 0.01687 -0.01776 0.00000 0.23704 45 A20 0.02562 -0.02074 0.00000 0.24202 46 A21 0.01265 -0.03516 0.00449 0.24431 47 A22 -0.01639 0.02567 -0.04517 0.24686 48 A23 -0.02770 0.01863 -0.02383 0.27084 49 A24 -0.01411 0.03189 0.00000 0.28469 50 A25 0.01687 -0.01776 0.01046 0.28690 51 A26 0.02562 -0.02074 0.01116 0.28973 52 A27 0.01265 -0.03516 0.00000 0.28981 53 A28 -0.01639 0.02567 0.01889 0.29225 54 A29 -0.02770 0.01863 -0.01846 0.29404 55 A30 -0.01411 0.03189 0.00001 0.29449 56 A31 -0.01101 0.02115 0.00000 0.30625 57 A32 -0.02381 0.02749 -0.05442 0.30660 58 A33 0.02570 -0.03351 -0.00561 0.34666 59 A34 0.03160 -0.02458 0.00000 0.34782 60 A35 -0.02741 0.00352 0.10394 0.37452 61 A36 0.00185 0.00681 0.00000 0.74347 62 A37 -0.01101 0.02115 -0.03385 0.76612 63 A38 -0.02381 0.02749 0.42840 0.90186 64 A39 0.02570 -0.03351 0.000001000.00000 65 A40 0.03160 -0.02458 0.000001000.00000 66 A41 -0.02741 0.00353 0.000001000.00000 67 A42 0.00185 0.00681 0.000001000.00000 68 A43 -0.01308 -0.04414 0.000001000.00000 69 A44 -0.06228 0.07045 0.000001000.00000 70 A45 0.08129 -0.03152 0.000001000.00000 71 A46 -0.01308 -0.04414 0.000001000.00000 72 A47 -0.06228 0.07045 0.000001000.00000 73 A48 0.08129 -0.03152 0.000001000.00000 74 A49 0.02514 -0.00914 0.000001000.00000 75 D1 0.00000 0.00000 0.000001000.00000 76 D2 -0.01943 -0.01448 0.000001000.00000 77 D3 0.01943 0.01448 0.000001000.00000 78 D4 0.00000 0.00000 0.000001000.00000 79 D5 -0.02573 0.03437 0.000001000.00000 80 D6 -0.05727 0.08283 0.000001000.00000 81 D7 -0.07285 -0.04696 0.000001000.00000 82 D8 -0.04290 0.01951 0.000001000.00000 83 D9 -0.07445 0.06797 0.000001000.00000 84 D10 -0.09003 -0.06182 0.000001000.00000 85 D11 0.02573 -0.03437 0.000001000.00000 86 D12 0.05727 -0.08283 0.000001000.00000 87 D13 0.07285 0.04696 0.000001000.00000 88 D14 0.04290 -0.01951 0.000001000.00000 89 D15 0.07444 -0.06797 0.000001000.00000 90 D16 0.09002 0.06182 0.000001000.00000 91 D17 -0.00246 -0.01168 0.000001000.00000 92 D18 -0.00886 -0.01917 0.000001000.00000 93 D19 -0.01894 -0.01858 0.000001000.00000 94 D20 -0.00743 0.00764 0.000001000.00000 95 D21 -0.01384 0.00015 0.000001000.00000 96 D22 -0.02392 0.00075 0.000001000.00000 97 D23 0.14175 0.05276 0.000001000.00000 98 D24 0.13534 0.04527 0.000001000.00000 99 D25 0.12526 0.04586 0.000001000.00000 100 D26 0.05771 -0.06783 0.000001000.00000 101 D27 0.07416 -0.06469 0.000001000.00000 102 D28 0.08116 -0.06433 0.000001000.00000 103 D29 0.02758 -0.03610 0.000001000.00000 104 D30 0.04403 -0.03296 0.000001000.00000 105 D31 0.05104 -0.03260 0.000001000.00000 106 D32 -0.06433 -0.00237 0.000001000.00000 107 D33 -0.04788 0.00077 0.000001000.00000 108 D34 -0.04087 0.00113 0.000001000.00000 109 D35 0.00247 0.01169 0.000001000.00000 110 D36 0.00887 0.01918 0.000001000.00000 111 D37 0.01895 0.01858 0.000001000.00000 112 D38 0.00744 -0.00764 0.000001000.00000 113 D39 0.01385 -0.00015 0.000001000.00000 114 D40 0.02393 -0.00075 0.000001000.00000 115 D41 -0.14174 -0.05275 0.000001000.00000 116 D42 -0.13533 -0.04526 0.000001000.00000 117 D43 -0.12525 -0.04586 0.000001000.00000 118 D44 -0.05770 0.06783 0.000001000.00000 119 D45 -0.07415 0.06469 0.000001000.00000 120 D46 -0.08115 0.06433 0.000001000.00000 121 D47 -0.02757 0.03610 0.000001000.00000 122 D48 -0.04402 0.03296 0.000001000.00000 123 D49 -0.05103 0.03260 0.000001000.00000 124 D50 0.06433 0.00238 0.000001000.00000 125 D51 0.04788 -0.00077 0.000001000.00000 126 D52 0.04088 -0.00112 0.000001000.00000 127 D53 -0.00001 0.00000 0.000001000.00000 128 D54 -0.03114 0.02057 0.000001000.00000 129 D55 0.00976 -0.04173 0.000001000.00000 130 D56 0.03113 -0.02057 0.000001000.00000 131 D57 -0.00001 0.00000 0.000001000.00000 132 D58 0.04090 -0.06230 0.000001000.00000 133 D59 -0.00978 0.04173 0.000001000.00000 134 D60 -0.04091 0.06229 0.000001000.00000 135 D61 -0.00001 0.00000 0.000001000.00000 136 D62 0.10254 0.09015 0.000001000.00000 137 D63 0.17582 0.02595 0.000001000.00000 138 D64 0.07692 0.10740 0.000001000.00000 139 D65 0.15020 0.04320 0.000001000.00000 140 D66 0.12607 0.05440 0.000001000.00000 141 D67 0.19935 -0.00980 0.000001000.00000 142 D68 -0.10253 -0.09015 0.000001000.00000 143 D69 -0.17581 -0.02595 0.000001000.00000 144 D70 -0.07691 -0.10740 0.000001000.00000 145 D71 -0.15018 -0.04320 0.000001000.00000 146 D72 -0.12606 -0.05440 0.000001000.00000 147 D73 -0.19934 0.00980 0.000001000.00000 148 D74 0.00000 0.00000 0.000001000.00000 149 D75 0.01593 -0.03152 0.000001000.00000 150 D76 0.00918 -0.02587 0.000001000.00000 151 D77 -0.01594 0.03152 0.000001000.00000 152 D78 -0.00001 0.00000 0.000001000.00000 153 D79 -0.00676 0.00564 0.000001000.00000 154 D80 -0.00919 0.02587 0.000001000.00000 155 D81 0.00675 -0.00565 0.000001000.00000 156 D82 -0.00001 0.00000 0.000001000.00000 157 D83 -0.13074 -0.17220 0.000001000.00000 158 D84 -0.15796 -0.14995 0.000001000.00000 159 D85 0.13074 0.17220 0.000001000.00000 160 D86 0.15795 0.14995 0.000001000.00000 RFO step: Lambda0=1.824171518D-02 Lambda=-2.27049083D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.03835459 RMS(Int)= 0.00428686 Iteration 2 RMS(Cart)= 0.00475531 RMS(Int)= 0.00142266 Iteration 3 RMS(Cart)= 0.00003844 RMS(Int)= 0.00142214 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00142214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14781 0.37480 0.00000 0.22144 0.22242 2.37024 R2 2.84853 -0.03390 0.00000 -0.03064 -0.03020 2.81832 R3 2.06419 -0.00051 0.00000 -0.00300 -0.00300 2.06119 R4 2.84853 -0.03390 0.00000 -0.03064 -0.03020 2.81832 R5 2.06419 -0.00051 0.00000 -0.00300 -0.00300 2.06119 R6 3.62997 -0.05467 0.00000 0.01841 0.01809 3.64806 R7 2.94087 -0.00023 0.00000 -0.00591 -0.00587 2.93500 R8 2.31454 -0.06075 0.00000 -0.05155 -0.05155 2.26299 R9 3.62997 -0.05467 0.00000 0.01841 0.01810 3.64807 R10 2.94087 -0.00023 0.00000 -0.00591 -0.00587 2.93500 R11 2.31454 -0.06075 0.00000 -0.05155 -0.05155 2.26299 R12 2.72850 0.08149 0.00000 0.03646 0.03511 2.76362 R13 2.85830 -0.01079 0.00000 -0.00845 -0.00852 2.84978 R14 2.11505 -0.01574 0.00000 -0.01544 -0.01544 2.09962 R15 2.85830 -0.01079 0.00000 -0.00845 -0.00852 2.84978 R16 2.11505 -0.01574 0.00000 -0.01544 -0.01544 2.09961 R17 2.91222 0.04793 0.00000 0.03190 0.03201 2.94423 R18 2.11146 -0.01477 0.00000 -0.01387 -0.01387 2.09759 R19 2.10763 -0.01122 0.00000 -0.01089 -0.01089 2.09674 R20 2.11146 -0.01477 0.00000 -0.01387 -0.01387 2.09758 R21 2.10763 -0.01122 0.00000 -0.01089 -0.01089 2.09674 R22 2.78171 -0.02200 0.00000 -0.00652 -0.00632 2.77539 R23 2.34698 -0.05352 0.00000 -0.03507 -0.03507 2.31191 R24 2.78171 -0.02200 0.00000 -0.00652 -0.00632 2.77539 R25 2.34698 -0.05352 0.00000 -0.03507 -0.03507 2.31191 A1 2.04928 -0.03249 0.00000 -0.01631 -0.01641 2.03287 A2 2.14722 0.02257 0.00000 0.00332 0.00317 2.15039 A3 2.08390 0.00983 0.00000 0.01102 0.01089 2.09479 A4 2.04928 -0.03249 0.00000 -0.01631 -0.01641 2.03287 A5 2.14722 0.02257 0.00000 0.00332 0.00317 2.15039 A6 2.08390 0.00983 0.00000 0.01102 0.01089 2.09479 A7 1.88888 0.00721 0.00000 0.00274 0.00220 1.89108 A8 1.92084 0.01023 0.00000 0.00632 0.00621 1.92705 A9 2.02714 -0.01759 0.00000 -0.03508 -0.03500 1.99214 A10 1.84505 -0.02756 0.00000 -0.01762 -0.01739 1.82766 A11 1.87408 0.01004 0.00000 -0.00283 -0.00268 1.87140 A12 1.89872 0.01594 0.00000 0.04660 0.04661 1.94533 A13 1.88888 0.00721 0.00000 0.00274 0.00220 1.89108 A14 1.92084 0.01023 0.00000 0.00632 0.00621 1.92705 A15 2.02714 -0.01759 0.00000 -0.03508 -0.03500 1.99214 A16 1.84505 -0.02756 0.00000 -0.01762 -0.01739 1.82766 A17 1.87408 0.01004 0.00000 -0.00283 -0.00268 1.87140 A18 1.89872 0.01594 0.00000 0.04660 0.04661 1.94533 A19 1.85597 0.01845 0.00000 0.00918 0.00957 1.86554 A20 2.00353 -0.01560 0.00000 0.00150 0.00384 2.00737 A21 1.92815 -0.00659 0.00000 -0.01401 -0.01443 1.91371 A22 1.88330 -0.00981 0.00000 -0.00397 -0.00693 1.87637 A23 1.90527 0.01044 0.00000 0.00774 0.00796 1.91322 A24 1.88541 0.00432 0.00000 0.00038 0.00070 1.88611 A25 1.85597 0.01845 0.00000 0.00918 0.00956 1.86554 A26 2.00353 -0.01560 0.00000 0.00150 0.00384 2.00737 A27 1.92814 -0.00659 0.00000 -0.01401 -0.01444 1.91371 A28 1.88330 -0.00981 0.00000 -0.00397 -0.00693 1.87637 A29 1.90527 0.01044 0.00000 0.00774 0.00796 1.91323 A30 1.88541 0.00432 0.00000 0.00038 0.00070 1.88611 A31 1.89232 0.02356 0.00000 0.01480 0.01510 1.90742 A32 2.02675 -0.01660 0.00000 -0.00294 -0.00297 2.02378 A33 1.81660 -0.00106 0.00000 -0.00495 -0.00511 1.81149 A34 1.87879 -0.01077 0.00000 -0.01348 -0.01375 1.86504 A35 1.97134 0.00225 0.00000 0.00389 0.00401 1.97535 A36 1.88060 0.00286 0.00000 0.00332 0.00337 1.88397 A37 1.89232 0.02356 0.00000 0.01480 0.01510 1.90742 A38 2.02676 -0.01660 0.00000 -0.00294 -0.00297 2.02378 A39 1.81660 -0.00106 0.00000 -0.00495 -0.00511 1.81149 A40 1.87879 -0.01077 0.00000 -0.01348 -0.01375 1.86504 A41 1.97134 0.00225 0.00000 0.00389 0.00401 1.97535 A42 1.88060 0.00286 0.00000 0.00332 0.00337 1.88397 A43 1.87652 -0.00747 0.00000 -0.03120 -0.03764 1.83888 A44 2.58508 -0.06887 0.00000 -0.03674 -0.03374 2.55134 A45 1.81261 0.07587 0.00000 0.06457 0.06775 1.88036 A46 1.87652 -0.00747 0.00000 -0.03120 -0.03764 1.83888 A47 2.58508 -0.06887 0.00000 -0.03674 -0.03374 2.55134 A48 1.81261 0.07587 0.00000 0.06457 0.06775 1.88036 A49 1.87589 0.03465 0.00000 0.01228 0.00148 1.87737 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.06083 -0.00093 0.00000 -0.02803 -0.02812 3.03270 D3 -3.06083 0.00093 0.00000 0.02803 0.02812 -3.03271 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.04206 -0.00780 0.00000 -0.00311 -0.00310 1.03896 D6 -0.96631 0.01555 0.00000 0.01297 0.01309 -0.95322 D7 -3.13291 -0.00106 0.00000 -0.02840 -0.02781 3.12246 D8 -2.17725 -0.00798 0.00000 -0.03040 -0.03059 -2.20784 D9 2.09756 0.01536 0.00000 -0.01432 -0.01440 2.08316 D10 -0.06904 -0.00125 0.00000 -0.05568 -0.05530 -0.12435 D11 -1.04206 0.00780 0.00000 0.00311 0.00310 -1.03896 D12 0.96631 -0.01555 0.00000 -0.01297 -0.01309 0.95322 D13 3.13292 0.00106 0.00000 0.02840 0.02781 -3.12245 D14 2.17725 0.00798 0.00000 0.03040 0.03059 2.20784 D15 -2.09756 -0.01536 0.00000 0.01432 0.01440 -2.08316 D16 0.06904 0.00125 0.00000 0.05569 0.05530 0.12434 D17 -0.92519 -0.02351 0.00000 -0.01238 -0.01261 -0.93779 D18 -3.00617 -0.01475 0.00000 -0.01467 -0.01290 -3.01906 D19 1.14014 -0.00383 0.00000 -0.00528 -0.00535 1.13478 D20 1.13230 -0.02243 0.00000 -0.01287 -0.01336 1.11895 D21 -0.94868 -0.01368 0.00000 -0.01516 -0.01365 -0.96232 D22 -3.08556 -0.00275 0.00000 -0.00578 -0.00610 -3.09166 D23 -3.12601 -0.01286 0.00000 0.03069 0.03031 -3.09571 D24 1.07619 -0.00410 0.00000 0.02841 0.03002 1.10621 D25 -1.06069 0.00682 0.00000 0.03779 0.03756 -1.02313 D26 0.87860 0.01684 0.00000 0.00535 0.00525 0.88385 D27 2.99535 0.00961 0.00000 -0.00283 -0.00312 2.99222 D28 -1.22422 0.00332 0.00000 -0.00373 -0.00407 -1.22829 D29 -1.15737 0.01842 0.00000 0.00866 0.00917 -1.14820 D30 0.95938 0.01119 0.00000 0.00049 0.00080 0.96017 D31 3.02300 0.00490 0.00000 -0.00042 -0.00015 3.02285 D32 3.11779 0.01330 0.00000 -0.00102 -0.00053 3.11726 D33 -1.04865 0.00606 0.00000 -0.00919 -0.00890 -1.05755 D34 1.01497 -0.00022 0.00000 -0.01010 -0.00985 1.00512 D35 0.92520 0.02351 0.00000 0.01239 0.01262 0.93781 D36 3.00618 0.01475 0.00000 0.01468 0.01291 3.01908 D37 -1.14013 0.00383 0.00000 0.00529 0.00536 -1.13476 D38 -1.13230 0.02243 0.00000 0.01288 0.01337 -1.11893 D39 0.94869 0.01368 0.00000 0.01517 0.01365 0.96234 D40 3.08557 0.00275 0.00000 0.00579 0.00611 3.09168 D41 3.12602 0.01286 0.00000 -0.03068 -0.03030 3.09572 D42 -1.07618 0.00410 0.00000 -0.02840 -0.03001 -1.10619 D43 1.06070 -0.00682 0.00000 -0.03778 -0.03755 1.02315 D44 -0.87859 -0.01684 0.00000 -0.00534 -0.00525 -0.88384 D45 -2.99534 -0.00961 0.00000 0.00283 0.00313 -2.99221 D46 1.22423 -0.00332 0.00000 0.00374 0.00408 1.22830 D47 1.15738 -0.01842 0.00000 -0.00866 -0.00917 1.14821 D48 -0.95937 -0.01119 0.00000 -0.00048 -0.00079 -0.96016 D49 -3.02299 -0.00490 0.00000 0.00043 0.00016 -3.02284 D50 -3.11778 -0.01330 0.00000 0.00103 0.00053 -3.11725 D51 1.04866 -0.00606 0.00000 0.00920 0.00891 1.05756 D52 -1.01496 0.00022 0.00000 0.01011 0.00985 -1.00511 D53 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D54 -2.15793 0.01344 0.00000 -0.00490 -0.00621 -2.16414 D55 2.08034 0.00810 0.00000 -0.00733 -0.00746 2.07288 D56 2.15791 -0.01344 0.00000 0.00489 0.00620 2.16411 D57 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D58 -2.04493 -0.00534 0.00000 -0.00244 -0.00126 -2.04618 D59 -2.08035 -0.00810 0.00000 0.00732 0.00745 -2.07291 D60 2.04491 0.00534 0.00000 0.00243 0.00124 2.04616 D61 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D62 2.20316 0.00457 0.00000 0.14367 0.14138 2.34454 D63 -1.12463 0.01204 0.00000 0.11656 0.11585 -1.00878 D64 0.13750 -0.00224 0.00000 0.13393 0.13180 0.26930 D65 3.09289 0.00523 0.00000 0.10682 0.10627 -3.08402 D66 -1.92024 -0.01161 0.00000 0.12673 0.12577 -1.79446 D67 1.03516 -0.00414 0.00000 0.09962 0.10025 1.13540 D68 -2.20315 -0.00457 0.00000 -0.14366 -0.14137 -2.34452 D69 1.12464 -0.01204 0.00000 -0.11655 -0.11584 1.00880 D70 -0.13749 0.00224 0.00000 -0.13392 -0.13179 -0.26928 D71 -3.09288 -0.00523 0.00000 -0.10681 -0.10626 3.08404 D72 1.92025 0.01161 0.00000 -0.12672 -0.12576 1.79449 D73 -1.03515 0.00414 0.00000 -0.09961 -0.10023 -1.13538 D74 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D75 -2.20556 0.01237 0.00000 0.00287 0.00302 -2.20254 D76 2.00375 0.01458 0.00000 0.00531 0.00552 2.00927 D77 2.20555 -0.01237 0.00000 -0.00288 -0.00303 2.20252 D78 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D79 -2.07388 0.00221 0.00000 0.00244 0.00249 -2.07139 D80 -2.00376 -0.01458 0.00000 -0.00532 -0.00553 -2.00929 D81 2.07386 -0.00221 0.00000 -0.00245 -0.00250 2.07136 D82 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D83 -0.22234 -0.00239 0.00000 -0.22101 -0.22151 -0.44385 D84 3.02014 0.00669 0.00000 -0.19885 -0.19929 2.82085 D85 0.22234 0.00239 0.00000 0.22101 0.22151 0.44384 D86 -3.02014 -0.00669 0.00000 0.19885 0.19929 -2.82086 Item Value Threshold Converged? Maximum Force 0.374795 0.000450 NO RMS Force 0.036615 0.000300 NO Maximum Displacement 0.332575 0.001800 NO RMS Displacement 0.039716 0.001200 NO Predicted change in Energy=-1.027636D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747635 2.502548 0.627136 2 6 0 0.747629 2.502548 -0.627140 3 6 0 0.036383 1.372809 1.292013 4 6 0 0.036374 1.372807 -1.292011 5 6 0 0.862243 -0.279518 0.731221 6 6 0 0.862250 -0.279515 -0.731223 7 6 0 -1.426439 1.276756 -0.779003 8 1 0 0.079996 1.402853 -2.488362 9 6 0 -1.426435 1.276766 0.779015 10 1 0 -1.996250 0.380220 -1.100910 11 1 0 -1.919071 2.169885 -1.215734 12 1 0 -1.996254 0.380240 1.100938 13 1 0 -1.919054 2.169906 1.215738 14 1 0 0.080014 1.402856 2.488363 15 6 0 0.155178 -1.531884 1.184892 16 1 0 1.908024 -0.319904 1.104295 17 6 0 0.155205 -1.531889 -1.184905 18 1 0 1.908035 -0.319884 -1.104288 19 8 0 0.098982 -2.397827 -0.000005 20 1 0 1.147045 3.323106 1.224513 21 1 0 1.147035 3.323105 -1.224522 22 8 0 -0.254904 -2.178641 -2.138979 23 8 0 -0.254961 -2.178629 2.138958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.254276 0.000000 3 C 1.491392 2.337804 0.000000 4 C 2.337805 1.491392 2.584024 0.000000 5 C 2.786370 3.098091 1.930471 2.739654 0.000000 6 C 3.098088 2.786368 2.739656 1.930473 1.462444 7 C 2.864679 2.500440 2.537356 1.553134 3.152908 8 H 3.370667 2.262567 3.780746 1.197523 3.715911 9 C 2.500438 2.864676 1.553134 2.537358 2.768095 10 H 3.875478 3.501087 3.292858 2.270090 3.458749 11 H 3.258550 2.751071 3.278402 2.113034 4.186396 12 H 3.501087 3.875479 2.270092 3.292867 2.956853 13 H 2.751060 3.258534 2.113034 3.278394 3.737652 14 H 2.262567 3.370667 1.197523 3.780746 2.555350 15 C 4.115670 4.462185 2.909094 3.819214 1.508038 16 H 3.088757 3.508649 2.530525 3.480033 1.111069 17 C 4.462190 4.115671 3.819229 2.909098 2.395804 18 H 3.508629 3.088743 3.480022 2.530525 2.112914 19 O 4.982743 4.982742 3.986343 3.986337 2.367381 20 H 1.090735 2.064333 2.245392 3.371965 3.647375 21 H 2.064333 1.090735 3.371965 2.245392 4.109127 22 O 5.529015 5.020384 4.946650 3.662647 3.618388 23 O 5.020380 5.529005 3.662637 4.946627 2.614668 6 7 8 9 10 6 C 0.000000 7 C 2.768097 0.000000 8 H 2.555352 2.281920 0.000000 9 C 3.152921 1.558018 3.600137 0.000000 10 H 2.956847 1.109994 2.698444 2.159307 0.000000 11 H 3.737654 1.109549 2.490821 2.240396 1.795005 12 H 3.458777 2.159307 4.270788 1.109994 2.201848 13 H 4.186403 2.240396 4.278426 1.109549 2.928446 14 H 3.715912 3.600136 4.976725 2.281920 4.270778 15 C 2.395803 3.774500 4.702247 3.248807 3.675551 16 H 2.112913 4.149069 4.383692 3.711304 4.538333 17 C 1.508038 3.248821 3.212065 3.774534 2.879579 18 H 1.111068 3.711305 2.867962 4.149074 3.966560 19 O 2.367383 4.054172 4.542846 4.054184 3.649594 20 H 4.109123 3.850252 4.314094 3.317948 4.893718 21 H 3.647371 3.317951 2.534409 3.850248 4.307679 22 O 2.614668 3.893815 3.614046 4.671939 3.264604 23 O 3.618387 4.671888 5.860998 3.893783 4.480685 11 12 13 14 15 11 H 0.000000 12 H 2.928439 0.000000 13 H 2.431472 1.795005 0.000000 14 H 4.278435 2.698440 2.490825 0.000000 15 C 4.875305 2.879570 4.243423 3.212069 0.000000 16 H 5.121351 3.966560 4.567066 2.867956 2.132572 17 C 4.243430 3.675608 4.875338 4.702263 2.369797 18 H 4.567067 4.538355 5.121345 4.383679 3.127586 19 O 5.139506 3.649623 5.139522 4.542855 1.468672 20 H 4.084824 4.307675 3.275807 2.534410 4.955431 21 H 3.275820 4.893719 4.084806 4.314094 5.509988 22 O 4.746736 4.480762 5.738761 5.861023 3.410950 23 O 5.738709 3.264567 4.746714 3.614046 1.223411 16 17 18 19 20 16 H 0.000000 17 C 3.127574 0.000000 18 H 2.208583 2.132573 0.000000 19 O 2.968144 1.468672 2.968158 0.000000 20 H 3.723581 5.509992 4.390193 5.943648 0.000000 21 H 4.390216 4.955427 3.723565 5.943645 2.449035 22 O 4.318795 1.223411 3.033788 2.179102 6.599072 23 O 3.033791 3.410949 4.318811 2.179102 5.750731 21 22 23 21 H 0.000000 22 O 5.750728 0.000000 23 O 6.599065 4.277937 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.500495 0.627112 -0.759554 2 6 0 -2.500487 -0.627164 -0.759531 3 6 0 -1.373102 1.292006 -0.044605 4 6 0 -1.373084 -1.292018 -0.044560 5 6 0 0.281931 0.731213 -0.865028 6 6 0 0.281938 -0.731231 -0.865015 7 6 0 -1.281840 -0.778989 1.418553 8 1 0 -1.402978 -2.488370 -0.088265 9 6 0 -1.281859 0.779029 1.418527 10 1 0 -0.387177 -1.100883 1.991309 11 1 0 -2.176578 -1.215719 1.908255 12 1 0 -0.387211 1.100966 1.991282 13 1 0 -2.176615 1.215753 1.908204 14 1 0 -1.403013 2.488355 -0.088352 15 6 0 1.531966 1.184901 -0.153861 16 1 0 0.325749 1.104273 -1.910676 17 6 0 1.531986 -1.184895 -0.153855 18 1 0 0.325743 -1.104311 -1.910656 19 8 0 2.397728 0.000011 -0.094805 20 1 0 -3.319740 1.224478 -1.161665 21 1 0 -3.319724 -1.224557 -1.161621 22 8 0 2.177394 -2.138959 0.258390 23 8 0 2.177355 2.138977 0.258386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3001005 0.7430022 0.5930722 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 799.4197029209 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.18D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000002 0.001938 -0.000001 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.623592933 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003832881 -0.003253240 0.128649476 2 6 -0.003833814 -0.003253246 -0.128649545 3 6 0.013569567 -0.049975110 0.049027050 4 6 0.013569800 -0.049974874 -0.049027027 5 6 -0.012993408 0.047852165 0.053187017 6 6 -0.012993084 0.047852122 -0.053186949 7 6 0.000902845 0.006443526 -0.001839602 8 1 0.000200393 -0.004094099 0.052288402 9 6 0.000903146 0.006443581 0.001839453 10 1 0.011330700 0.008254390 -0.007108929 11 1 -0.002396502 -0.007875209 0.007133482 12 1 0.011330863 0.008254321 0.007108741 13 1 -0.002396672 -0.007875231 -0.007133372 14 1 0.000200054 -0.004094125 -0.052288385 15 6 -0.014823243 -0.093982496 -0.012852568 16 1 -0.014195550 0.006331650 0.006438768 17 6 -0.014823303 -0.093982498 0.012852767 18 1 -0.014195520 0.006331545 -0.006438816 19 8 0.003090508 0.069747110 -0.000000137 20 1 0.002774335 -0.004412159 0.001417445 21 1 0.002774247 -0.004412167 -0.001417452 22 8 0.017918603 0.059837106 -0.000830021 23 8 0.017918918 0.059836937 0.000830204 ------------------------------------------------------------------- Cartesian Forces: Max 0.128649545 RMS 0.036507009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116398908 RMS 0.017415798 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04872 0.00031 0.00317 0.00572 0.01359 Eigenvalues --- 0.01371 0.01415 0.02039 0.02130 0.02382 Eigenvalues --- 0.02714 0.02909 0.03126 0.03715 0.03799 Eigenvalues --- 0.03964 0.04059 0.04220 0.04230 0.04401 Eigenvalues --- 0.04700 0.04710 0.05102 0.05930 0.07016 Eigenvalues --- 0.07151 0.07537 0.07912 0.07998 0.08459 Eigenvalues --- 0.10109 0.10773 0.10805 0.11320 0.11376 Eigenvalues --- 0.12567 0.15964 0.16673 0.18078 0.20276 Eigenvalues --- 0.20536 0.21049 0.21782 0.23681 0.24139 Eigenvalues --- 0.24431 0.24482 0.27003 0.28469 0.28690 Eigenvalues --- 0.28970 0.28980 0.29211 0.29405 0.29449 Eigenvalues --- 0.30453 0.30614 0.34669 0.34783 0.36943 Eigenvalues --- 0.74277 0.76584 1.029981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D84 D86 D83 1 0.45930 0.45929 0.19872 -0.19871 0.19420 D85 D67 D73 D63 D69 1 -0.19419 -0.18952 0.18950 -0.16631 0.16630 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.22606 0.08349 -0.05871 -0.04872 2 R2 -0.00512 -0.05220 0.00000 0.00031 3 R3 -0.00125 0.00065 0.00000 0.00317 4 R4 -0.00512 -0.05220 -0.03198 0.00572 5 R5 -0.00125 0.00065 0.00001 0.01359 6 R6 -0.44834 0.45930 -0.03365 0.01371 7 R7 -0.00893 -0.01068 0.00000 0.01415 8 R8 -0.11702 0.06214 0.00000 0.02039 9 R9 -0.44834 0.45929 -0.00402 0.02130 10 R10 -0.00893 -0.01068 -0.01065 0.02382 11 R11 -0.11702 0.06214 0.00000 0.02714 12 R12 0.11059 -0.05656 0.00000 0.02909 13 R13 -0.00160 -0.01843 0.02543 0.03126 14 R14 -0.00511 0.00155 0.00000 0.03715 15 R15 -0.00160 -0.01843 0.00334 0.03799 16 R16 -0.00511 0.00155 0.00000 0.03964 17 R17 0.02048 0.01137 0.00000 0.04059 18 R18 -0.00548 0.00196 -0.00303 0.04220 19 R19 -0.00493 0.00620 0.00000 0.04230 20 R20 -0.00548 0.00196 -0.00922 0.04401 21 R21 -0.00493 0.00620 0.00000 0.04700 22 R22 -0.06159 0.03597 0.03511 0.04710 23 R23 -0.04013 0.01944 -0.00042 0.05102 24 R24 -0.06159 0.03597 0.00000 0.05930 25 R25 -0.04013 0.01944 -0.01348 0.07016 26 A1 -0.03367 0.00939 0.00000 0.07151 27 A2 0.03219 -0.00580 0.00000 0.07537 28 A3 0.00130 -0.00116 -0.03944 0.07912 29 A4 -0.03367 0.00939 0.00000 0.07998 30 A5 0.03219 -0.00580 0.01472 0.08459 31 A6 0.00130 -0.00116 -0.04326 0.10109 32 A7 0.00759 -0.01745 0.00000 0.10773 33 A8 -0.02854 0.04495 0.01459 0.10805 34 A9 -0.11520 0.00383 0.00178 0.11320 35 A10 0.02786 -0.04221 0.00000 0.11376 36 A11 0.02666 -0.02331 0.00000 0.12567 37 A12 0.09370 0.02587 -0.05761 0.15964 38 A13 0.00759 -0.01745 0.00000 0.16673 39 A14 -0.02854 0.04495 0.00000 0.18078 40 A15 -0.11520 0.00383 -0.05714 0.20276 41 A16 0.02786 -0.04221 -0.00484 0.20536 42 A17 0.02666 -0.02331 0.00000 0.21049 43 A18 0.09370 0.02587 0.00000 0.21782 44 A19 0.02886 -0.01804 0.00000 0.23681 45 A20 0.01045 -0.04001 0.00000 0.24139 46 A21 0.00078 -0.01703 0.00961 0.24431 47 A22 -0.03163 0.03304 -0.03143 0.24482 48 A23 -0.00483 0.00940 -0.01712 0.27003 49 A24 -0.00464 0.03464 0.00000 0.28469 50 A25 0.02886 -0.01804 0.00734 0.28690 51 A26 0.01045 -0.04001 0.00889 0.28970 52 A27 0.00077 -0.01703 0.00000 0.28980 53 A28 -0.03163 0.03303 0.01620 0.29211 54 A29 -0.00483 0.00940 -0.00986 0.29405 55 A30 -0.00464 0.03464 0.00000 0.29449 56 A31 0.00668 0.01444 0.00000 0.30453 57 A32 -0.05019 0.02214 -0.03514 0.30614 58 A33 0.03875 -0.02903 -0.00158 0.34669 59 A34 0.02980 -0.01165 0.00000 0.34783 60 A35 -0.02946 -0.00068 0.07599 0.36943 61 A36 0.00073 0.00512 0.00000 0.74277 62 A37 0.00668 0.01444 -0.02605 0.76584 63 A38 -0.05019 0.02214 0.14356 1.02998 64 A39 0.03875 -0.02903 0.000001000.00000 65 A40 0.02980 -0.01165 0.000001000.00000 66 A41 -0.02946 -0.00068 0.000001000.00000 67 A42 0.00073 0.00512 0.000001000.00000 68 A43 -0.00230 0.00206 0.000001000.00000 69 A44 -0.11950 0.04609 0.000001000.00000 70 A45 0.12966 -0.05018 0.000001000.00000 71 A46 -0.00230 0.00206 0.000001000.00000 72 A47 -0.11950 0.04609 0.000001000.00000 73 A48 0.12966 -0.05017 0.000001000.00000 74 A49 0.02261 0.03285 0.000001000.00000 75 D1 0.00000 0.00000 0.000001000.00000 76 D2 -0.00214 0.02577 0.000001000.00000 77 D3 0.00214 -0.02577 0.000001000.00000 78 D4 0.00000 0.00000 0.000001000.00000 79 D5 -0.02075 0.03070 0.000001000.00000 80 D6 -0.04304 0.06687 0.000001000.00000 81 D7 -0.05460 -0.00861 0.000001000.00000 82 D8 -0.02067 0.05527 0.000001000.00000 83 D9 -0.04296 0.09144 0.000001000.00000 84 D10 -0.05452 0.01595 0.000001000.00000 85 D11 0.02075 -0.03070 0.000001000.00000 86 D12 0.04304 -0.06687 0.000001000.00000 87 D13 0.05460 0.00861 0.000001000.00000 88 D14 0.02067 -0.05526 0.000001000.00000 89 D15 0.04296 -0.09143 0.000001000.00000 90 D16 0.05451 -0.01595 0.000001000.00000 91 D17 -0.01816 -0.01079 0.000001000.00000 92 D18 -0.00499 -0.01534 0.000001000.00000 93 D19 -0.00694 -0.01917 0.000001000.00000 94 D20 -0.03320 0.01118 0.000001000.00000 95 D21 -0.02003 0.00663 0.000001000.00000 96 D22 -0.02198 0.00280 0.000001000.00000 97 D23 0.10050 0.00903 0.000001000.00000 98 D24 0.11366 0.00448 0.000001000.00000 99 D25 0.11172 0.00065 0.000001000.00000 100 D26 0.06057 -0.05745 0.000001000.00000 101 D27 0.06986 -0.04611 0.000001000.00000 102 D28 0.07019 -0.04769 0.000001000.00000 103 D29 0.05012 -0.03549 0.000001000.00000 104 D30 0.05941 -0.02415 0.000001000.00000 105 D31 0.05974 -0.02574 0.000001000.00000 106 D32 -0.04185 0.00324 0.000001000.00000 107 D33 -0.03256 0.01458 0.000001000.00000 108 D34 -0.03223 0.01300 0.000001000.00000 109 D35 0.01816 0.01077 0.000001000.00000 110 D36 0.00499 0.01532 0.000001000.00000 111 D37 0.00694 0.01915 0.000001000.00000 112 D38 0.03321 -0.01119 0.000001000.00000 113 D39 0.02004 -0.00664 0.000001000.00000 114 D40 0.02199 -0.00281 0.000001000.00000 115 D41 -0.10049 -0.00904 0.000001000.00000 116 D42 -0.11366 -0.00449 0.000001000.00000 117 D43 -0.11171 -0.00067 0.000001000.00000 118 D44 -0.06056 0.05744 0.000001000.00000 119 D45 -0.06985 0.04610 0.000001000.00000 120 D46 -0.07018 0.04768 0.000001000.00000 121 D47 -0.05012 0.03549 0.000001000.00000 122 D48 -0.05941 0.02415 0.000001000.00000 123 D49 -0.05974 0.02573 0.000001000.00000 124 D50 0.04185 -0.00325 0.000001000.00000 125 D51 0.03256 -0.01459 0.000001000.00000 126 D52 0.03224 -0.01301 0.000001000.00000 127 D53 0.00000 0.00001 0.000001000.00000 128 D54 -0.01109 0.03937 0.000001000.00000 129 D55 0.01485 -0.02554 0.000001000.00000 130 D56 0.01109 -0.03935 0.000001000.00000 131 D57 0.00000 0.00001 0.000001000.00000 132 D58 0.02594 -0.06489 0.000001000.00000 133 D59 -0.01486 0.02556 0.000001000.00000 134 D60 -0.02595 0.06491 0.000001000.00000 135 D61 -0.00001 0.00001 0.000001000.00000 136 D62 0.06711 -0.14022 0.000001000.00000 137 D63 0.15671 -0.16631 0.000001000.00000 138 D64 0.04652 -0.11604 0.000001000.00000 139 D65 0.13613 -0.14213 0.000001000.00000 140 D66 0.07176 -0.16343 0.000001000.00000 141 D67 0.16137 -0.18952 0.000001000.00000 142 D68 -0.06710 0.14021 0.000001000.00000 143 D69 -0.15671 0.16630 0.000001000.00000 144 D70 -0.04651 0.11603 0.000001000.00000 145 D71 -0.13612 0.14211 0.000001000.00000 146 D72 -0.07176 0.16341 0.000001000.00000 147 D73 -0.16136 0.18950 0.000001000.00000 148 D74 0.00000 0.00001 0.000001000.00000 149 D75 0.03815 -0.02878 0.000001000.00000 150 D76 0.03485 -0.02708 0.000001000.00000 151 D77 -0.03816 0.02879 0.000001000.00000 152 D78 0.00000 0.00001 0.000001000.00000 153 D79 -0.00331 0.00171 0.000001000.00000 154 D80 -0.03486 0.02709 0.000001000.00000 155 D81 0.00330 -0.00170 0.000001000.00000 156 D82 0.00000 0.00001 0.000001000.00000 157 D83 -0.09223 0.19420 0.000001000.00000 158 D84 -0.11661 0.19872 0.000001000.00000 159 D85 0.09222 -0.19419 0.000001000.00000 160 D86 0.11660 -0.19871 0.000001000.00000 RFO step: Lambda0=3.920418335D-02 Lambda=-1.12708881D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.680 Iteration 1 RMS(Cart)= 0.05166349 RMS(Int)= 0.00406595 Iteration 2 RMS(Cart)= 0.00438431 RMS(Int)= 0.00091524 Iteration 3 RMS(Cart)= 0.00003040 RMS(Int)= 0.00091473 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37024 0.11640 0.00000 0.09092 0.09175 2.46199 R2 2.81832 -0.01241 0.00000 -0.03389 -0.03352 2.78481 R3 2.06119 -0.00153 0.00000 -0.00294 -0.00294 2.05825 R4 2.81832 -0.01241 0.00000 -0.03389 -0.03352 2.78481 R5 2.06119 -0.00153 0.00000 -0.00294 -0.00294 2.05825 R6 3.64806 -0.05768 0.00000 0.05725 0.05706 3.70512 R7 2.93500 -0.00506 0.00000 -0.01715 -0.01722 2.91778 R8 2.26299 -0.05233 0.00000 -0.08303 -0.08303 2.17996 R9 3.64807 -0.05768 0.00000 0.05725 0.05706 3.70512 R10 2.93500 -0.00506 0.00000 -0.01715 -0.01721 2.91778 R11 2.26299 -0.05233 0.00000 -0.08303 -0.08303 2.17996 R12 2.76362 0.03983 0.00000 0.02062 0.02009 2.78371 R13 2.84978 -0.00767 0.00000 -0.01854 -0.01851 2.83127 R14 2.09962 -0.01143 0.00000 -0.01974 -0.01974 2.07988 R15 2.84978 -0.00767 0.00000 -0.01854 -0.01850 2.83127 R16 2.09961 -0.01143 0.00000 -0.01974 -0.01974 2.07988 R17 2.94423 0.01579 0.00000 0.00673 0.00655 2.95078 R18 2.09759 -0.01042 0.00000 -0.01563 -0.01563 2.08195 R19 2.09674 -0.00809 0.00000 -0.01056 -0.01056 2.08618 R20 2.09758 -0.01042 0.00000 -0.01563 -0.01563 2.08195 R21 2.09674 -0.00809 0.00000 -0.01056 -0.01056 2.08618 R22 2.77539 -0.01723 0.00000 -0.03260 -0.03270 2.74269 R23 2.31191 -0.03699 0.00000 -0.03043 -0.03043 2.28148 R24 2.77539 -0.01723 0.00000 -0.03260 -0.03270 2.74269 R25 2.31191 -0.03699 0.00000 -0.03043 -0.03043 2.28148 A1 2.03287 -0.00957 0.00000 0.00110 0.00058 2.03345 A2 2.15039 0.00708 0.00000 -0.00079 -0.00075 2.14964 A3 2.09479 0.00251 0.00000 0.00264 0.00270 2.09749 A4 2.03287 -0.00957 0.00000 0.00110 0.00058 2.03345 A5 2.15039 0.00708 0.00000 -0.00079 -0.00075 2.14964 A6 2.09479 0.00251 0.00000 0.00264 0.00270 2.09749 A7 1.89108 -0.00214 0.00000 -0.03390 -0.03391 1.85717 A8 1.92705 0.00435 0.00000 0.03553 0.03440 1.96145 A9 1.99214 -0.00366 0.00000 0.00456 0.00373 1.99588 A10 1.82766 -0.00807 0.00000 -0.02223 -0.02127 1.80639 A11 1.87140 0.00395 0.00000 -0.01200 -0.01203 1.85937 A12 1.94533 0.00489 0.00000 0.02170 0.02093 1.96627 A13 1.89108 -0.00214 0.00000 -0.03389 -0.03390 1.85717 A14 1.92705 0.00435 0.00000 0.03552 0.03440 1.96145 A15 1.99214 -0.00366 0.00000 0.00456 0.00373 1.99588 A16 1.82766 -0.00807 0.00000 -0.02223 -0.02127 1.80639 A17 1.87140 0.00395 0.00000 -0.01200 -0.01203 1.85937 A18 1.94533 0.00489 0.00000 0.02170 0.02093 1.96627 A19 1.86554 0.00727 0.00000 0.00178 0.00162 1.86717 A20 2.00737 -0.00554 0.00000 -0.03434 -0.03311 1.97426 A21 1.91371 -0.00509 0.00000 -0.03010 -0.03018 1.88353 A22 1.87637 -0.00557 0.00000 0.00274 0.00062 1.87699 A23 1.91322 0.00654 0.00000 0.02724 0.02748 1.94070 A24 1.88611 0.00300 0.00000 0.03562 0.03517 1.92128 A25 1.86554 0.00727 0.00000 0.00178 0.00163 1.86716 A26 2.00737 -0.00554 0.00000 -0.03434 -0.03311 1.97426 A27 1.91371 -0.00509 0.00000 -0.03010 -0.03018 1.88353 A28 1.87637 -0.00557 0.00000 0.00274 0.00062 1.87699 A29 1.91323 0.00654 0.00000 0.02724 0.02747 1.94070 A30 1.88611 0.00300 0.00000 0.03562 0.03517 1.92128 A31 1.90742 0.00805 0.00000 0.01279 0.01266 1.92008 A32 2.02378 -0.01233 0.00000 -0.02033 -0.02034 2.00344 A33 1.81149 0.00466 0.00000 0.00726 0.00732 1.81882 A34 1.86504 0.00147 0.00000 0.01114 0.01138 1.87642 A35 1.97535 -0.00236 0.00000 -0.01003 -0.01015 1.96520 A36 1.88397 0.00005 0.00000 -0.00244 -0.00246 1.88151 A37 1.90742 0.00805 0.00000 0.01279 0.01266 1.92008 A38 2.02378 -0.01233 0.00000 -0.02033 -0.02034 2.00345 A39 1.81149 0.00466 0.00000 0.00726 0.00733 1.81882 A40 1.86504 0.00147 0.00000 0.01114 0.01138 1.87642 A41 1.97535 -0.00236 0.00000 -0.01004 -0.01015 1.96520 A42 1.88397 0.00005 0.00000 -0.00244 -0.00246 1.88151 A43 1.83888 -0.00363 0.00000 0.01990 0.01578 1.85465 A44 2.55134 -0.05450 0.00000 -0.09326 -0.09115 2.46019 A45 1.88036 0.05803 0.00000 0.07437 0.07659 1.95695 A46 1.83888 -0.00363 0.00000 0.01990 0.01578 1.85465 A47 2.55134 -0.05450 0.00000 -0.09326 -0.09115 2.46019 A48 1.88036 0.05803 0.00000 0.07437 0.07659 1.95695 A49 1.87737 0.01995 0.00000 0.04694 0.04074 1.91811 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.03270 0.00026 0.00000 0.03146 0.03133 3.06403 D3 -3.03271 -0.00026 0.00000 -0.03146 -0.03133 -3.06403 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.03896 -0.00135 0.00000 0.02313 0.02308 1.06205 D6 -0.95322 0.00716 0.00000 0.04964 0.04989 -0.90334 D7 3.12246 -0.00017 0.00000 -0.01293 -0.01280 3.10966 D8 -2.20784 -0.00076 0.00000 0.05330 0.05319 -2.15465 D9 2.08316 0.00775 0.00000 0.07981 0.08000 2.16315 D10 -0.12435 0.00042 0.00000 0.01725 0.01731 -0.10704 D11 -1.03896 0.00135 0.00000 -0.02313 -0.02308 -1.06205 D12 0.95322 -0.00716 0.00000 -0.04964 -0.04989 0.90334 D13 -3.12245 0.00017 0.00000 0.01292 0.01280 -3.10966 D14 2.20784 0.00076 0.00000 -0.05330 -0.05319 2.15465 D15 -2.08316 -0.00775 0.00000 -0.07981 -0.07999 -2.16316 D16 0.12434 -0.00042 0.00000 -0.01725 -0.01731 0.10703 D17 -0.93779 -0.00842 0.00000 -0.01854 -0.01867 -0.95647 D18 -3.01906 -0.00314 0.00000 -0.00233 -0.00094 -3.02001 D19 1.13478 0.00079 0.00000 -0.00136 -0.00146 1.13333 D20 1.11895 -0.00856 0.00000 -0.00495 -0.00519 1.11376 D21 -0.96232 -0.00329 0.00000 0.01126 0.01254 -0.94978 D22 -3.09166 0.00065 0.00000 0.01222 0.01203 -3.07963 D23 -3.09571 -0.00511 0.00000 0.00330 0.00291 -3.09279 D24 1.10621 0.00016 0.00000 0.01952 0.02064 1.12685 D25 -1.02313 0.00410 0.00000 0.02048 0.02013 -1.00300 D26 0.88385 0.00305 0.00000 -0.03820 -0.03881 0.84504 D27 2.99222 0.00262 0.00000 -0.02784 -0.02845 2.96377 D28 -1.22829 -0.00078 0.00000 -0.03685 -0.03742 -1.26571 D29 -1.14820 0.00788 0.00000 -0.00342 -0.00334 -1.15154 D30 0.96017 0.00746 0.00000 0.00694 0.00702 0.96719 D31 3.02285 0.00405 0.00000 -0.00207 -0.00195 3.02090 D32 3.11726 0.00543 0.00000 0.01278 0.01304 3.13030 D33 -1.05755 0.00500 0.00000 0.02314 0.02340 -1.03415 D34 1.00512 0.00160 0.00000 0.01413 0.01443 1.01956 D35 0.93781 0.00842 0.00000 0.01853 0.01866 0.95648 D36 3.01908 0.00314 0.00000 0.00232 0.00093 3.02001 D37 -1.13476 -0.00079 0.00000 0.00135 0.00144 -1.13332 D38 -1.11893 0.00856 0.00000 0.00494 0.00518 -1.11375 D39 0.96234 0.00329 0.00000 -0.01127 -0.01255 0.94979 D40 3.09168 -0.00065 0.00000 -0.01224 -0.01204 3.07964 D41 3.09572 0.00511 0.00000 -0.00331 -0.00292 3.09280 D42 -1.10619 -0.00016 0.00000 -0.01952 -0.02065 -1.12685 D43 1.02315 -0.00410 0.00000 -0.02049 -0.02014 1.00300 D44 -0.88384 -0.00305 0.00000 0.03819 0.03881 -0.84503 D45 -2.99221 -0.00262 0.00000 0.02783 0.02845 -2.96376 D46 1.22830 0.00078 0.00000 0.03684 0.03742 1.26572 D47 1.14821 -0.00788 0.00000 0.00341 0.00333 1.15155 D48 -0.96016 -0.00746 0.00000 -0.00695 -0.00703 -0.96719 D49 -3.02284 -0.00405 0.00000 0.00206 0.00195 -3.02089 D50 -3.11725 -0.00543 0.00000 -0.01279 -0.01305 -3.13030 D51 1.05756 -0.00500 0.00000 -0.02315 -0.02341 1.03415 D52 -1.00511 -0.00160 0.00000 -0.01414 -0.01444 -1.01955 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 -2.16414 0.00560 0.00000 0.03851 0.03819 -2.12595 D55 2.07288 0.00165 0.00000 -0.02009 -0.02023 2.05265 D56 2.16411 -0.00560 0.00000 -0.03850 -0.03818 2.12594 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D58 -2.04618 -0.00396 0.00000 -0.05859 -0.05841 -2.10460 D59 -2.07291 -0.00165 0.00000 0.02010 0.02025 -2.05266 D60 2.04616 0.00396 0.00000 0.05861 0.05843 2.10459 D61 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D62 2.34454 -0.00223 0.00000 -0.12309 -0.12284 2.22170 D63 -1.00878 0.00768 0.00000 -0.09774 -0.09802 -1.10680 D64 0.26930 -0.00406 0.00000 -0.10605 -0.10541 0.16388 D65 -3.08402 0.00585 0.00000 -0.08071 -0.08059 3.11857 D66 -1.79446 -0.01037 0.00000 -0.15865 -0.15845 -1.95291 D67 1.13540 -0.00046 0.00000 -0.13331 -0.13363 1.00178 D68 -2.34452 0.00223 0.00000 0.12308 0.12283 -2.22169 D69 1.00880 -0.00768 0.00000 0.09773 0.09801 1.10681 D70 -0.26928 0.00406 0.00000 0.10604 0.10540 -0.16388 D71 3.08404 -0.00585 0.00000 0.08070 0.08058 -3.11856 D72 1.79449 0.01037 0.00000 0.15864 0.15844 1.95292 D73 -1.13538 0.00046 0.00000 0.13330 0.13361 -1.00177 D74 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D75 -2.20254 0.00916 0.00000 0.00970 0.00955 -2.19299 D76 2.00927 0.00950 0.00000 0.01124 0.01110 2.02036 D77 2.20252 -0.00916 0.00000 -0.00969 -0.00954 2.19298 D78 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D79 -2.07139 0.00035 0.00000 0.00155 0.00155 -2.06983 D80 -2.00929 -0.00950 0.00000 -0.01123 -0.01109 -2.02038 D81 2.07136 -0.00035 0.00000 -0.00154 -0.00154 2.06982 D82 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D83 -0.44385 -0.00032 0.00000 0.16788 0.16955 -0.27430 D84 2.82085 0.00634 0.00000 0.17345 0.17313 2.99398 D85 0.44384 0.00032 0.00000 -0.16787 -0.16955 0.27429 D86 -2.82086 -0.00634 0.00000 -0.17345 -0.17313 -2.99398 Item Value Threshold Converged? Maximum Force 0.116399 0.000450 NO RMS Force 0.017416 0.000300 NO Maximum Displacement 0.335873 0.001800 NO RMS Displacement 0.049919 0.001200 NO Predicted change in Energy=-4.124031D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753314 2.478674 0.651413 2 6 0 0.753312 2.478674 -0.651415 3 6 0 0.016903 1.384716 1.309149 4 6 0 0.016899 1.384715 -1.309148 5 6 0 0.874439 -0.282906 0.736538 6 6 0 0.874442 -0.282905 -0.736539 7 6 0 -1.427361 1.247212 -0.780740 8 1 0 0.068802 1.401731 -2.461442 9 6 0 -1.427360 1.247217 0.780745 10 1 0 -1.956031 0.339240 -1.112228 11 1 0 -1.955295 2.119025 -1.204948 12 1 0 -1.956034 0.339250 1.112240 13 1 0 -1.955288 2.119036 1.204949 14 1 0 0.068809 1.401733 2.461442 15 6 0 0.139121 -1.507687 1.188157 16 1 0 1.900595 -0.289981 1.134444 17 6 0 0.139133 -1.507689 -1.188163 18 1 0 1.900599 -0.289973 -1.134441 19 8 0 -0.078754 -2.312221 -0.000003 20 1 0 1.202324 3.272198 1.247254 21 1 0 1.202320 3.272197 -1.247258 22 8 0 -0.188103 -2.086777 -2.195716 23 8 0 -0.188128 -2.086771 2.195708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.302828 0.000000 3 C 1.473656 2.362806 0.000000 4 C 2.362807 1.473656 2.618297 0.000000 5 C 2.765545 3.093123 1.960667 2.775098 0.000000 6 C 3.093121 2.765544 2.775099 1.960668 1.473077 7 C 2.884945 2.507699 2.544100 1.544024 3.153043 8 H 3.364257 2.214623 3.770986 1.153587 3.703259 9 C 2.507698 2.884943 1.544024 2.544100 2.764328 10 H 3.876617 3.482824 3.293715 2.241484 3.437522 11 H 3.303331 2.787884 3.278637 2.107041 4.188800 12 H 3.482824 3.876618 2.241484 3.293719 2.922295 13 H 2.787879 3.303322 2.107040 3.278633 3.741135 14 H 2.214623 3.364257 1.153587 3.770986 2.542113 15 C 4.068956 4.433094 2.897511 3.823279 1.498246 16 H 3.035626 3.488696 2.526545 3.510564 1.100625 17 C 4.433097 4.068956 3.823286 2.897512 2.396923 18 H 3.488688 3.035620 3.510559 2.526544 2.133921 19 O 4.906053 4.906052 3.923057 3.923053 2.359913 20 H 1.089182 2.106238 2.229718 3.391610 3.606536 21 H 2.106238 1.089182 3.391610 2.229718 4.084325 22 O 5.462211 4.910648 4.937344 3.588772 3.602924 23 O 4.910647 5.462207 3.588767 4.937334 2.551892 6 7 8 9 10 6 C 0.000000 7 C 2.764328 0.000000 8 H 2.542114 2.255469 0.000000 9 C 3.153049 1.561485 3.574094 0.000000 10 H 2.922291 1.101722 2.655036 2.165009 0.000000 11 H 3.741135 1.103959 2.488023 2.231982 1.782199 12 H 3.437536 2.165009 4.242644 1.101721 2.224468 13 H 4.188803 2.231982 4.248987 1.103959 2.921812 14 H 3.703259 3.574094 4.922884 2.255469 4.242639 15 C 2.396923 3.730937 4.667893 3.195206 3.618366 16 H 2.133920 4.135962 4.375814 3.682847 4.507440 17 C 1.498246 3.195212 3.176619 3.730952 2.794033 18 H 1.100624 3.682847 2.824583 4.135964 3.907684 19 O 2.359913 3.885596 4.458014 3.885602 3.433869 20 H 4.084323 3.889546 4.305571 3.351629 4.913716 21 H 3.606534 3.351631 2.501549 3.889545 4.312268 22 O 2.551892 3.827976 3.508033 4.637952 3.191406 23 O 3.602923 4.637929 5.824491 3.827962 4.466928 11 12 13 14 15 11 H 0.000000 12 H 2.921809 0.000000 13 H 2.409898 1.782199 0.000000 14 H 4.248992 2.655034 2.488025 0.000000 15 C 4.823544 2.794032 4.188072 3.176621 0.000000 16 H 5.113116 3.907686 4.547105 2.824581 2.142074 17 C 4.188074 3.618392 4.823559 4.667900 2.376320 18 H 4.547105 4.507451 5.113114 4.375808 3.159129 19 O 4.960771 3.433885 4.960779 4.458020 1.451368 20 H 4.160969 4.312266 3.361858 2.501550 4.897059 21 H 3.361865 4.913717 4.160960 4.305571 5.468906 22 O 4.668336 4.466963 5.690020 5.824502 3.448625 23 O 5.689997 3.191390 4.668327 3.508032 1.207307 16 17 18 19 20 16 H 0.000000 17 C 3.159124 0.000000 18 H 2.268885 2.142074 0.000000 19 O 3.048646 1.451368 3.048651 0.000000 20 H 3.631725 5.468907 4.341557 5.863663 0.000000 21 H 4.341567 4.897057 3.631718 5.863661 2.494511 22 O 4.322163 1.207307 2.952539 2.209963 6.519658 23 O 2.952541 3.448625 4.322170 2.209963 5.617070 21 22 23 21 H 0.000000 22 O 5.617068 0.000000 23 O 6.519655 4.391423 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.464411 0.651402 -0.751982 2 6 0 -2.464406 -0.651426 -0.751971 3 6 0 -1.367386 1.309146 -0.020153 4 6 0 -1.367377 -1.309152 -0.020134 5 6 0 0.296639 0.736535 -0.884649 6 6 0 0.296642 -0.736542 -0.884643 7 6 0 -1.223840 -0.780734 1.423536 8 1 0 -1.384606 -2.461445 -0.071958 9 6 0 -1.223850 0.780751 1.423525 10 1 0 -0.313665 -1.112216 1.948408 11 1 0 -2.093438 -1.204942 1.955112 12 1 0 -0.313682 1.112252 1.948398 13 1 0 -2.093456 1.204955 1.955090 14 1 0 -1.384623 2.461438 -0.071995 15 6 0 1.524481 1.188162 -0.154459 16 1 0 0.299424 1.134434 -1.910827 17 6 0 1.524490 -1.188158 -0.154457 18 1 0 0.299422 -1.134451 -1.910818 19 8 0 2.329922 0.000005 0.060058 20 1 0 -3.259806 1.247237 -1.197675 21 1 0 -3.259798 -1.247274 -1.197655 22 8 0 2.104944 -2.195707 0.170361 23 8 0 2.104925 2.195716 0.170360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2679346 0.7719328 0.6038103 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 802.8152590190 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.56D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000003 -0.002328 0.000001 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.663359723 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003765689 0.001135519 0.053925171 2 6 -0.003765709 0.001135550 -0.053925177 3 6 0.015902533 -0.049957024 0.031405532 4 6 0.015902690 -0.049956901 -0.031405559 5 6 -0.012913850 0.046094653 0.034750960 6 6 -0.012913780 0.046094494 -0.034750962 7 6 0.001762755 0.007506169 0.002134115 8 1 -0.000643605 -0.003709137 0.035214923 9 6 0.001762938 0.007506186 -0.002134173 10 1 0.007325046 0.004771833 -0.006850095 11 1 -0.003261887 -0.005023858 0.005537815 12 1 0.007325102 0.004771791 0.006850038 13 1 -0.003261968 -0.005023840 -0.005537772 14 1 -0.000643681 -0.003709114 -0.035214908 15 6 -0.008989952 -0.062598824 -0.022358816 16 1 -0.009038378 0.005013975 0.006467918 17 6 -0.008990107 -0.062598745 0.022358894 18 1 -0.009038352 0.005013956 -0.006467910 19 8 0.000690041 0.048638417 -0.000000053 20 1 0.003187746 -0.003446952 0.000281721 21 1 0.003187680 -0.003446956 -0.000281718 22 8 0.010090199 0.035894430 -0.005968376 23 8 0.010090227 0.035894377 0.005968432 ------------------------------------------------------------------- Cartesian Forces: Max 0.062598824 RMS 0.023433301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052262537 RMS 0.011078299 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01611 0.00031 0.00317 0.00835 0.01360 Eigenvalues --- 0.01394 0.01415 0.02037 0.02126 0.02367 Eigenvalues --- 0.02713 0.02909 0.02968 0.03716 0.03831 Eigenvalues --- 0.03962 0.04060 0.04216 0.04231 0.04336 Eigenvalues --- 0.04470 0.04706 0.05109 0.05928 0.06979 Eigenvalues --- 0.07152 0.07541 0.07605 0.07998 0.08437 Eigenvalues --- 0.09893 0.10795 0.10827 0.11333 0.11407 Eigenvalues --- 0.12606 0.15556 0.16684 0.18080 0.20085 Eigenvalues --- 0.20949 0.21049 0.22014 0.23695 0.24186 Eigenvalues --- 0.24390 0.24501 0.27048 0.28468 0.28687 Eigenvalues --- 0.28965 0.28981 0.29213 0.29400 0.29449 Eigenvalues --- 0.30557 0.30586 0.34669 0.34783 0.36958 Eigenvalues --- 0.74334 0.76658 1.026831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D67 D73 D9 1 0.58653 0.58653 -0.13233 0.13233 0.10624 D15 D63 D69 D66 D72 1 -0.10624 -0.10043 0.10042 -0.10015 0.10015 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.28337 0.08946 -0.06821 -0.01611 2 R2 -0.02729 -0.06027 0.00000 0.00031 3 R3 -0.00364 0.00065 0.00000 0.00317 4 R4 -0.02729 -0.06027 -0.00903 0.00835 5 R5 -0.00365 0.00065 0.00000 0.01360 6 R6 -0.38332 0.58653 -0.03359 0.01394 7 R7 -0.01341 -0.01655 -0.00001 0.01415 8 R8 -0.15488 0.05919 0.00000 0.02037 9 R9 -0.38332 0.58653 0.00489 0.02126 10 R10 -0.01341 -0.01655 -0.01171 0.02367 11 R11 -0.15488 0.05919 0.00000 0.02713 12 R12 0.11576 -0.07573 0.00000 0.02909 13 R13 -0.01200 -0.02118 -0.02592 0.02968 14 R14 -0.01868 0.00182 0.00000 0.03716 15 R15 -0.01200 -0.02118 -0.00006 0.03831 16 R16 -0.01868 0.00182 0.00000 0.03962 17 R17 0.03753 0.01018 0.00000 0.04060 18 R18 -0.01735 0.00286 -0.00798 0.04216 19 R19 -0.01392 0.00770 0.00000 0.04231 20 R20 -0.01735 0.00286 -0.02476 0.04336 21 R21 -0.01392 0.00770 0.02014 0.04470 22 R22 -0.06692 0.03571 0.00000 0.04706 23 R23 -0.06133 0.02276 0.00003 0.05109 24 R24 -0.06692 0.03571 0.00000 0.05928 25 R25 -0.06133 0.02276 -0.01529 0.06979 26 A1 -0.03334 0.01780 0.00000 0.07152 27 A2 0.02959 -0.01382 0.00000 0.07541 28 A3 0.00360 -0.00314 -0.03317 0.07605 29 A4 -0.03334 0.01780 0.00000 0.07998 30 A5 0.02959 -0.01382 0.00826 0.08437 31 A6 0.00360 -0.00314 -0.02894 0.09893 32 A7 -0.00372 -0.02656 0.00739 0.10795 33 A8 -0.00686 0.04729 0.00000 0.10827 34 A9 -0.13363 0.03385 0.00095 0.11333 35 A10 0.01070 -0.05783 0.00000 0.11407 36 A11 0.01651 -0.02624 0.00000 0.12606 37 A12 0.12546 0.01115 -0.04066 0.15556 38 A13 -0.00372 -0.02656 0.00000 0.16684 39 A14 -0.00686 0.04729 0.00000 0.18080 40 A15 -0.13363 0.03385 -0.03240 0.20085 41 A16 0.01070 -0.05783 0.00117 0.20949 42 A17 0.01651 -0.02624 0.00000 0.21049 43 A18 0.12546 0.01115 0.00000 0.22014 44 A19 0.02836 -0.02010 0.00000 0.23695 45 A20 0.00083 -0.03539 0.00000 0.24186 46 A21 -0.01460 -0.02753 0.01623 0.24390 47 A22 -0.02716 0.02854 -0.01409 0.24501 48 A23 0.00321 0.01508 -0.00954 0.27048 49 A24 0.01015 0.03842 0.00000 0.28468 50 A25 0.02836 -0.02010 0.00525 0.28687 51 A26 0.00083 -0.03539 0.00510 0.28965 52 A27 -0.01460 -0.02753 0.00000 0.28981 53 A28 -0.02716 0.02854 0.00747 0.29213 54 A29 0.00321 0.01508 -0.00534 0.29400 55 A30 0.01015 0.03842 0.00000 0.29449 56 A31 0.01176 0.02289 -0.01858 0.30557 57 A32 -0.05048 0.01885 0.00000 0.30586 58 A33 0.03508 -0.03129 -0.00115 0.34669 59 A34 0.03021 -0.00995 0.00000 0.34783 60 A35 -0.03127 -0.00582 0.03726 0.36958 61 A36 0.00132 0.00482 0.00000 0.74334 62 A37 0.01176 0.02289 -0.00633 0.76658 63 A38 -0.05048 0.01885 0.06628 1.02683 64 A39 0.03508 -0.03129 0.000001000.00000 65 A40 0.03021 -0.00995 0.000001000.00000 66 A41 -0.03127 -0.00582 0.000001000.00000 67 A42 0.00132 0.00482 0.000001000.00000 68 A43 -0.00876 -0.01971 0.000001000.00000 69 A44 -0.15188 0.04922 0.000001000.00000 70 A45 0.16802 -0.03265 0.000001000.00000 71 A46 -0.00876 -0.01971 0.000001000.00000 72 A47 -0.15188 0.04922 0.000001000.00000 73 A48 0.16802 -0.03265 0.000001000.00000 74 A49 0.04537 0.00453 0.000001000.00000 75 D1 0.00000 0.00000 0.000001000.00000 76 D2 -0.00216 0.01237 0.000001000.00000 77 D3 0.00216 -0.01237 0.000001000.00000 78 D4 0.00000 0.00000 0.000001000.00000 79 D5 -0.01293 0.03422 0.000001000.00000 80 D6 -0.02015 0.09481 0.000001000.00000 81 D7 -0.07054 0.00339 0.000001000.00000 82 D8 -0.01373 0.04566 0.000001000.00000 83 D9 -0.02095 0.10624 0.000001000.00000 84 D10 -0.07133 0.01482 0.000001000.00000 85 D11 0.01293 -0.03422 0.000001000.00000 86 D12 0.02016 -0.09481 0.000001000.00000 87 D13 0.07054 -0.00339 0.000001000.00000 88 D14 0.01372 -0.04566 0.000001000.00000 89 D15 0.02095 -0.10624 0.000001000.00000 90 D16 0.07133 -0.01482 0.000001000.00000 91 D17 -0.02562 -0.00577 0.000001000.00000 92 D18 -0.01108 -0.00748 0.000001000.00000 93 D19 -0.01416 -0.01374 0.000001000.00000 94 D20 -0.02999 0.00912 0.000001000.00000 95 D21 -0.01545 0.00742 0.000001000.00000 96 D22 -0.01853 0.00115 0.000001000.00000 97 D23 0.12429 -0.01709 0.000001000.00000 98 D24 0.13884 -0.01880 0.000001000.00000 99 D25 0.13576 -0.02506 0.000001000.00000 100 D26 0.04147 -0.08482 0.000001000.00000 101 D27 0.05426 -0.06702 0.000001000.00000 102 D28 0.05216 -0.07166 0.000001000.00000 103 D29 0.04292 -0.04255 0.000001000.00000 104 D30 0.05570 -0.02476 0.000001000.00000 105 D31 0.05360 -0.02939 0.000001000.00000 106 D32 -0.03979 0.01616 0.000001000.00000 107 D33 -0.02701 0.03395 0.000001000.00000 108 D34 -0.02910 0.02932 0.000001000.00000 109 D35 0.02563 0.00577 0.000001000.00000 110 D36 0.01108 0.00748 0.000001000.00000 111 D37 0.01417 0.01374 0.000001000.00000 112 D38 0.03000 -0.00913 0.000001000.00000 113 D39 0.01545 -0.00742 0.000001000.00000 114 D40 0.01853 -0.00116 0.000001000.00000 115 D41 -0.12429 0.01709 0.000001000.00000 116 D42 -0.13883 0.01879 0.000001000.00000 117 D43 -0.13575 0.02506 0.000001000.00000 118 D44 -0.04147 0.08482 0.000001000.00000 119 D45 -0.05425 0.06702 0.000001000.00000 120 D46 -0.05216 0.07165 0.000001000.00000 121 D47 -0.04291 0.04255 0.000001000.00000 122 D48 -0.05570 0.02476 0.000001000.00000 123 D49 -0.05360 0.02939 0.000001000.00000 124 D50 0.03979 -0.01616 0.000001000.00000 125 D51 0.02701 -0.03396 0.000001000.00000 126 D52 0.02911 -0.02932 0.000001000.00000 127 D53 0.00000 0.00000 0.000001000.00000 128 D54 -0.00183 0.03743 0.000001000.00000 129 D55 0.00111 -0.03690 0.000001000.00000 130 D56 0.00182 -0.03743 0.000001000.00000 131 D57 0.00000 0.00000 0.000001000.00000 132 D58 0.00293 -0.07433 0.000001000.00000 133 D59 -0.00112 0.03691 0.000001000.00000 134 D60 -0.00294 0.07434 0.000001000.00000 135 D61 0.00000 0.00000 0.000001000.00000 136 D62 0.06350 -0.06825 0.000001000.00000 137 D63 0.14832 -0.10043 0.000001000.00000 138 D64 0.04568 -0.04135 0.000001000.00000 139 D65 0.13050 -0.07352 0.000001000.00000 140 D66 0.05260 -0.10015 0.000001000.00000 141 D67 0.13742 -0.13233 0.000001000.00000 142 D68 -0.06350 0.06824 0.000001000.00000 143 D69 -0.14832 0.10042 0.000001000.00000 144 D70 -0.04568 0.04134 0.000001000.00000 145 D71 -0.13050 0.07352 0.000001000.00000 146 D72 -0.05259 0.10015 0.000001000.00000 147 D73 -0.13741 0.13233 0.000001000.00000 148 D74 0.00000 0.00000 0.000001000.00000 149 D75 0.03491 -0.03166 0.000001000.00000 150 D76 0.03210 -0.02775 0.000001000.00000 151 D77 -0.03492 0.03166 0.000001000.00000 152 D78 0.00000 0.00000 0.000001000.00000 153 D79 -0.00281 0.00391 0.000001000.00000 154 D80 -0.03211 0.02775 0.000001000.00000 155 D81 0.00281 -0.00391 0.000001000.00000 156 D82 0.00000 0.00000 0.000001000.00000 157 D83 -0.08925 0.07198 0.000001000.00000 158 D84 -0.11382 0.08424 0.000001000.00000 159 D85 0.08925 -0.07198 0.000001000.00000 160 D86 0.11382 -0.08423 0.000001000.00000 RFO step: Lambda0=6.063062597D-02 Lambda=-6.92307474D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.03074587 RMS(Int)= 0.00134596 Iteration 2 RMS(Cart)= 0.00142473 RMS(Int)= 0.00041972 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00041971 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46199 0.05034 0.00000 0.05103 0.05149 2.51348 R2 2.78481 -0.00373 0.00000 -0.02671 -0.02650 2.75830 R3 2.05825 -0.00104 0.00000 -0.00120 -0.00120 2.05706 R4 2.78481 -0.00373 0.00000 -0.02671 -0.02650 2.75830 R5 2.05825 -0.00104 0.00000 -0.00120 -0.00120 2.05706 R6 3.70512 -0.05226 0.00000 0.16086 0.16070 3.86582 R7 2.91778 -0.00390 0.00000 -0.01550 -0.01547 2.90232 R8 2.17996 -0.03526 0.00000 -0.03852 -0.03852 2.14145 R9 3.70512 -0.05226 0.00000 0.16086 0.16070 3.86582 R10 2.91778 -0.00390 0.00000 -0.01550 -0.01547 2.90232 R11 2.17996 -0.03526 0.00000 -0.03852 -0.03852 2.14145 R12 2.78371 0.02041 0.00000 -0.01699 -0.01729 2.76643 R13 2.83127 -0.00313 0.00000 -0.01248 -0.01240 2.81887 R14 2.07988 -0.00612 0.00000 -0.00852 -0.00852 2.07136 R15 2.83127 -0.00313 0.00000 -0.01248 -0.01240 2.81887 R16 2.07988 -0.00612 0.00000 -0.00852 -0.00852 2.07136 R17 2.95078 0.00559 0.00000 -0.00160 -0.00151 2.94927 R18 2.08195 -0.00538 0.00000 -0.00491 -0.00491 2.07704 R19 2.08618 -0.00454 0.00000 -0.00235 -0.00235 2.08383 R20 2.08195 -0.00538 0.00000 -0.00491 -0.00491 2.07704 R21 2.08618 -0.00454 0.00000 -0.00235 -0.00235 2.08383 R22 2.74269 -0.01511 0.00000 -0.02300 -0.02321 2.71948 R23 2.28148 -0.01497 0.00000 -0.00218 -0.00218 2.27930 R24 2.74269 -0.01511 0.00000 -0.02300 -0.02321 2.71948 R25 2.28148 -0.01497 0.00000 -0.00218 -0.00218 2.27930 A1 2.03345 -0.00458 0.00000 0.00900 0.00851 2.04196 A2 2.14964 0.00308 0.00000 -0.00886 -0.00878 2.14086 A3 2.09749 0.00159 0.00000 0.00170 0.00179 2.09927 A4 2.03345 -0.00458 0.00000 0.00900 0.00851 2.04196 A5 2.14964 0.00308 0.00000 -0.00886 -0.00878 2.14086 A6 2.09749 0.00159 0.00000 0.00170 0.00179 2.09927 A7 1.85717 -0.00355 0.00000 -0.03688 -0.03637 1.82081 A8 1.96145 0.00191 0.00000 0.03009 0.02849 1.98994 A9 1.99588 -0.00041 0.00000 0.03018 0.02950 2.02537 A10 1.80639 -0.00246 0.00000 -0.02583 -0.02519 1.78120 A11 1.85937 0.00231 0.00000 -0.01585 -0.01586 1.84351 A12 1.96627 0.00161 0.00000 0.00548 0.00435 1.97061 A13 1.85717 -0.00355 0.00000 -0.03688 -0.03636 1.82081 A14 1.96145 0.00191 0.00000 0.03009 0.02849 1.98994 A15 1.99588 -0.00041 0.00000 0.03018 0.02950 2.02537 A16 1.80639 -0.00246 0.00000 -0.02583 -0.02519 1.78120 A17 1.85937 0.00231 0.00000 -0.01585 -0.01586 1.84351 A18 1.96627 0.00161 0.00000 0.00548 0.00435 1.97061 A19 1.86717 0.00484 0.00000 -0.00069 -0.00092 1.86624 A20 1.97426 -0.00310 0.00000 -0.03044 -0.03024 1.94402 A21 1.88353 -0.00456 0.00000 -0.03507 -0.03464 1.84889 A22 1.87699 -0.00512 0.00000 0.00027 -0.00025 1.87674 A23 1.94070 0.00553 0.00000 0.03048 0.03007 1.97077 A24 1.92128 0.00272 0.00000 0.03583 0.03485 1.95613 A25 1.86716 0.00484 0.00000 -0.00069 -0.00092 1.86624 A26 1.97426 -0.00310 0.00000 -0.03044 -0.03024 1.94402 A27 1.88353 -0.00456 0.00000 -0.03507 -0.03464 1.84889 A28 1.87699 -0.00512 0.00000 0.00027 -0.00025 1.87674 A29 1.94070 0.00553 0.00000 0.03048 0.03007 1.97077 A30 1.92128 0.00272 0.00000 0.03583 0.03485 1.95612 A31 1.92008 0.00388 0.00000 0.01537 0.01505 1.93513 A32 2.00344 -0.00939 0.00000 -0.01623 -0.01622 1.98722 A33 1.81882 0.00522 0.00000 0.00393 0.00406 1.82288 A34 1.87642 0.00281 0.00000 0.00906 0.00956 1.88598 A35 1.96520 -0.00233 0.00000 -0.01022 -0.01051 1.95469 A36 1.88151 -0.00056 0.00000 -0.00343 -0.00349 1.87802 A37 1.92008 0.00388 0.00000 0.01537 0.01505 1.93513 A38 2.00345 -0.00939 0.00000 -0.01623 -0.01622 1.98723 A39 1.81882 0.00522 0.00000 0.00393 0.00406 1.82288 A40 1.87642 0.00281 0.00000 0.00906 0.00956 1.88598 A41 1.96520 -0.00233 0.00000 -0.01022 -0.01051 1.95469 A42 1.88151 -0.00056 0.00000 -0.00343 -0.00349 1.87802 A43 1.85465 0.00074 0.00000 0.00820 0.00754 1.86219 A44 2.46019 -0.03788 0.00000 -0.04912 -0.04886 2.41133 A45 1.95695 0.03748 0.00000 0.04279 0.04322 2.00016 A46 1.85465 0.00074 0.00000 0.00820 0.00754 1.86219 A47 2.46019 -0.03788 0.00000 -0.04912 -0.04886 2.41133 A48 1.95695 0.03748 0.00000 0.04279 0.04322 2.00016 A49 1.91811 0.00992 0.00000 0.00925 0.00762 1.92573 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.06403 0.00142 0.00000 0.02751 0.02746 3.09149 D3 -3.06403 -0.00142 0.00000 -0.02751 -0.02746 -3.09149 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.06205 -0.00075 0.00000 0.02246 0.02247 1.08451 D6 -0.90334 0.00324 0.00000 0.05936 0.05974 -0.84360 D7 3.10966 -0.00048 0.00000 -0.00445 -0.00519 3.10446 D8 -2.15465 0.00071 0.00000 0.04859 0.04873 -2.10592 D9 2.16315 0.00470 0.00000 0.08548 0.08600 2.24915 D10 -0.10704 0.00098 0.00000 0.02168 0.02107 -0.08597 D11 -1.06205 0.00075 0.00000 -0.02246 -0.02247 -1.08451 D12 0.90334 -0.00324 0.00000 -0.05936 -0.05974 0.84360 D13 -3.10966 0.00048 0.00000 0.00444 0.00519 -3.10446 D14 2.15465 -0.00071 0.00000 -0.04859 -0.04873 2.10592 D15 -2.16316 -0.00470 0.00000 -0.08548 -0.08600 -2.24915 D16 0.10703 -0.00098 0.00000 -0.02168 -0.02107 0.08597 D17 -0.95647 -0.00474 0.00000 -0.01110 -0.01095 -0.96741 D18 -3.02001 0.00020 0.00000 0.00655 0.00685 -3.01315 D19 1.13333 0.00199 0.00000 0.00568 0.00545 1.13878 D20 1.11376 -0.00526 0.00000 -0.00518 -0.00510 1.10866 D21 -0.94978 -0.00032 0.00000 0.01247 0.01270 -0.93708 D22 -3.07963 0.00146 0.00000 0.01160 0.01130 -3.06833 D23 -3.09279 -0.00359 0.00000 -0.01813 -0.01821 -3.11100 D24 1.12685 0.00135 0.00000 -0.00049 -0.00041 1.12645 D25 -1.00300 0.00314 0.00000 -0.00136 -0.00181 -1.00481 D26 0.84504 0.00128 0.00000 -0.05148 -0.05212 0.79292 D27 2.96377 0.00127 0.00000 -0.03938 -0.03975 2.92402 D28 -1.26571 -0.00096 0.00000 -0.04956 -0.04986 -1.31557 D29 -1.15154 0.00596 0.00000 -0.00732 -0.00763 -1.15917 D30 0.96719 0.00595 0.00000 0.00477 0.00473 0.97193 D31 3.02090 0.00371 0.00000 -0.00541 -0.00537 3.01552 D32 3.13030 0.00391 0.00000 0.02352 0.02309 -3.12979 D33 -1.03415 0.00390 0.00000 0.03562 0.03546 -0.99869 D34 1.01956 0.00166 0.00000 0.02544 0.02535 1.04491 D35 0.95648 0.00474 0.00000 0.01109 0.01094 0.96742 D36 3.02001 -0.00020 0.00000 -0.00655 -0.00686 3.01316 D37 -1.13332 -0.00199 0.00000 -0.00569 -0.00546 -1.13878 D38 -1.11375 0.00526 0.00000 0.00517 0.00510 -1.10865 D39 0.94979 0.00032 0.00000 -0.01248 -0.01270 0.93708 D40 3.07964 -0.00146 0.00000 -0.01161 -0.01130 3.06834 D41 3.09280 0.00359 0.00000 0.01813 0.01820 3.11100 D42 -1.12685 -0.00135 0.00000 0.00048 0.00040 -1.12644 D43 1.00300 -0.00314 0.00000 0.00135 0.00181 1.00481 D44 -0.84503 -0.00128 0.00000 0.05147 0.05211 -0.79292 D45 -2.96376 -0.00127 0.00000 0.03938 0.03975 -2.92401 D46 1.26572 0.00096 0.00000 0.04956 0.04985 1.31557 D47 1.15155 -0.00596 0.00000 0.00732 0.00763 1.15918 D48 -0.96719 -0.00595 0.00000 -0.00478 -0.00473 -0.97192 D49 -3.02089 -0.00371 0.00000 0.00541 0.00537 -3.01552 D50 -3.13030 -0.00391 0.00000 -0.02353 -0.02309 3.12979 D51 1.03415 -0.00390 0.00000 -0.03563 -0.03546 0.99869 D52 -1.01955 -0.00166 0.00000 -0.02544 -0.02536 -1.04490 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12595 0.00381 0.00000 0.03637 0.03636 -2.08959 D55 2.05265 0.00043 0.00000 -0.02595 -0.02602 2.02663 D56 2.12594 -0.00381 0.00000 -0.03636 -0.03636 2.08958 D57 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.10460 -0.00338 0.00000 -0.06232 -0.06237 -2.16697 D59 -2.05266 -0.00043 0.00000 0.02596 0.02602 -2.02664 D60 2.10459 0.00338 0.00000 0.06232 0.06238 2.16696 D61 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.22170 -0.00205 0.00000 -0.06758 -0.06760 2.15409 D63 -1.10680 0.00665 0.00000 -0.04508 -0.04513 -1.15193 D64 0.16388 -0.00288 0.00000 -0.04913 -0.04915 0.11474 D65 3.11857 0.00582 0.00000 -0.02663 -0.02668 3.09189 D66 -1.95291 -0.00806 0.00000 -0.10764 -0.10817 -2.06109 D67 1.00178 0.00064 0.00000 -0.08514 -0.08570 0.91607 D68 -2.22169 0.00205 0.00000 0.06757 0.06760 -2.15409 D69 1.10681 -0.00665 0.00000 0.04508 0.04513 1.15194 D70 -0.16388 0.00288 0.00000 0.04912 0.04914 -0.11473 D71 -3.11856 -0.00582 0.00000 0.02663 0.02668 -3.09189 D72 1.95292 0.00806 0.00000 0.10763 0.10817 2.06109 D73 -1.00177 -0.00064 0.00000 0.08514 0.08570 -0.91607 D74 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.19299 0.00729 0.00000 0.00414 0.00385 -2.18914 D76 2.02036 0.00754 0.00000 0.00850 0.00819 2.02856 D77 2.19298 -0.00729 0.00000 -0.00414 -0.00385 2.18914 D78 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.06983 0.00024 0.00000 0.00436 0.00435 -2.06549 D80 -2.02038 -0.00754 0.00000 -0.00850 -0.00819 -2.02857 D81 2.06982 -0.00024 0.00000 -0.00436 -0.00434 2.06548 D82 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -0.27430 0.00246 0.00000 0.08176 0.08199 -0.19231 D84 2.99398 0.00449 0.00000 0.07654 0.07569 3.06967 D85 0.27429 -0.00246 0.00000 -0.08176 -0.08199 0.19231 D86 -2.99398 -0.00449 0.00000 -0.07654 -0.07569 -3.06967 Item Value Threshold Converged? Maximum Force 0.052263 0.000450 NO RMS Force 0.011078 0.000300 NO Maximum Displacement 0.162468 0.001800 NO RMS Displacement 0.030271 0.001200 NO Predicted change in Energy=-1.769059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754121 2.475700 0.665038 2 6 0 0.754119 2.475700 -0.665039 3 6 0 -0.007627 1.421534 1.327605 4 6 0 -0.007629 1.421533 -1.327604 5 6 0 0.902271 -0.311156 0.731965 6 6 0 0.902273 -0.311155 -0.731965 7 6 0 -1.431230 1.240796 -0.780341 8 1 0 0.033829 1.414378 -2.460027 9 6 0 -1.431229 1.240800 0.780344 10 1 0 -1.924923 0.319791 -1.121055 11 1 0 -1.995016 2.093762 -1.193352 12 1 0 -1.924926 0.319798 1.121064 13 1 0 -1.995011 2.093771 1.193352 14 1 0 0.033832 1.414380 2.460028 15 6 0 0.136540 -1.509871 1.181244 16 1 0 1.911484 -0.283179 1.158788 17 6 0 0.136546 -1.509872 -1.181248 18 1 0 1.911487 -0.283174 -1.158786 19 8 0 -0.164728 -2.274635 -0.000002 20 1 0 1.252989 3.244430 1.252510 21 1 0 1.252987 3.244429 -1.252512 22 8 0 -0.160742 -2.049523 -2.218167 23 8 0 -0.160757 -2.049520 2.218162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330077 0.000000 3 C 1.459630 2.379528 0.000000 4 C 2.379528 1.459630 2.655209 0.000000 5 C 2.791593 3.120918 2.045706 2.841118 0.000000 6 C 3.120917 2.791592 2.841118 2.045706 1.463930 7 C 2.896526 2.512774 2.550049 1.535840 3.184470 8 H 3.378055 2.206174 3.787866 1.133204 3.731015 9 C 2.512773 2.896525 1.535840 2.550049 2.802879 10 H 3.874964 3.468885 3.299364 2.220927 3.438721 11 H 3.340246 2.825374 3.279761 2.102291 4.229036 12 H 3.468885 3.874965 2.220927 3.299367 2.922763 13 H 2.825369 3.340240 2.102290 3.279758 3.793520 14 H 2.206175 3.378055 1.133204 3.787866 2.591884 15 C 4.066036 4.435644 2.938595 3.861118 1.491682 16 H 3.032275 3.503891 2.572457 3.573679 1.096117 17 C 4.435645 4.066036 3.861123 2.938595 2.384038 18 H 3.503886 3.032272 3.573677 2.572456 2.143418 19 O 4.883875 4.883874 3.930507 3.930503 2.351491 20 H 1.088549 2.125279 2.217598 3.401338 3.610562 21 H 2.125279 1.088549 3.401338 2.217598 4.086971 22 O 5.443113 4.871018 4.964290 3.586750 3.585414 23 O 4.871017 5.443111 3.586747 4.964283 2.522047 6 7 8 9 10 6 C 0.000000 7 C 2.802878 0.000000 8 H 2.591883 2.235592 0.000000 9 C 3.184473 1.560685 3.560411 0.000000 10 H 2.922759 1.099122 2.612982 2.169634 0.000000 11 H 3.793519 1.102717 2.486411 2.222808 1.776828 12 H 3.438731 2.169634 4.225995 1.099122 2.242119 13 H 4.229038 2.222809 4.233786 1.102717 2.916916 14 H 3.731015 3.560411 4.920055 2.235592 4.225991 15 C 2.384038 3.724498 4.671257 3.191365 3.591361 16 H 2.143417 4.154089 4.416233 3.693165 4.503252 17 C 1.491682 3.191367 3.193284 3.724508 2.756981 18 H 1.096117 3.693164 2.846140 4.154091 3.883688 19 O 2.351492 3.817225 4.438464 3.817230 3.329578 20 H 4.086970 3.918171 4.314902 3.382677 4.928129 21 H 3.610560 3.382678 2.508690 3.918170 4.320868 22 O 2.522047 3.808895 3.477782 4.629409 3.151132 23 O 3.585414 4.629395 5.824251 3.808887 4.458283 11 12 13 14 15 11 H 0.000000 12 H 2.916913 0.000000 13 H 2.386703 1.776828 0.000000 14 H 4.233789 2.612980 2.486412 0.000000 15 C 4.813358 2.756982 4.186871 3.193286 0.000000 16 H 5.142291 3.883690 4.572941 2.846139 2.157708 17 C 4.186871 3.591379 4.813367 4.671262 2.362492 18 H 4.572941 4.503260 5.142290 4.416231 3.182918 19 O 4.884356 3.329590 4.884362 4.438468 1.439086 20 H 4.225614 4.320867 3.446305 2.508690 4.884149 21 H 3.446311 4.928129 4.225607 4.314902 5.456464 22 O 4.645602 4.458305 5.671850 5.824258 3.454793 23 O 5.671836 3.151125 4.645598 3.477782 1.206153 16 17 18 19 20 16 H 0.000000 17 C 3.182915 0.000000 18 H 2.317574 2.157708 0.000000 19 O 3.101507 1.439086 3.101509 0.000000 20 H 3.589767 5.456465 4.323420 5.834276 0.000000 21 H 4.323426 4.884147 3.589762 5.834274 2.505022 22 O 4.337962 1.206153 2.921713 2.229561 6.486152 23 O 2.921714 3.454793 4.337966 2.229561 5.563907 21 22 23 21 H 0.000000 22 O 5.563906 0.000000 23 O 6.486150 4.436328 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453618 0.665031 -0.754774 2 6 0 -2.453615 -0.665046 -0.754768 3 6 0 -1.396083 1.327603 0.002285 4 6 0 -1.396076 -1.327606 0.002296 5 6 0 0.332553 0.731963 -0.915292 6 6 0 0.332555 -0.731967 -0.915289 7 6 0 -1.209024 -0.780338 1.425079 8 1 0 -1.389103 -2.460030 -0.039188 9 6 0 -1.209031 0.780347 1.425073 10 1 0 -0.285836 -1.121049 1.914681 11 1 0 -2.059479 -1.193349 1.992647 12 1 0 -0.285848 1.121070 1.914676 13 1 0 -2.059492 1.193355 1.992634 14 1 0 -1.389115 2.460026 -0.039209 15 6 0 1.534654 1.181248 -0.154890 16 1 0 0.300096 1.158783 -1.924373 17 6 0 1.534659 -1.181245 -0.154889 18 1 0 0.300096 -1.158792 -1.924367 19 8 0 2.300749 0.000004 0.142984 20 1 0 -3.224555 1.252500 -1.250228 21 1 0 -3.224549 -1.252523 -1.250217 22 8 0 2.075627 -2.218161 0.140006 23 8 0 2.075615 2.218167 0.140005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2485247 0.7765196 0.6048565 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 801.8248406351 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.88D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000537 0.000000 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.665686110 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0101 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 -0.005313716 0.001667177 0.027572298 2 6 -0.005313638 0.001667152 -0.027572335 3 6 0.014552095 -0.043446189 0.020306232 4 6 0.014552198 -0.043446113 -0.020306199 5 6 -0.010210153 0.039955140 0.025498254 6 6 -0.010210137 0.039954972 -0.025498335 7 6 0.001289254 0.006122740 0.003066806 8 1 0.001160301 -0.002234094 0.026107260 9 6 0.001289285 0.006122703 -0.003066817 10 1 0.005308240 0.003896831 -0.006067952 11 1 -0.002902417 -0.004158793 0.004545959 12 1 0.005308290 0.003896807 0.006067919 13 1 -0.002902471 -0.004158777 -0.004545946 14 1 0.001160286 -0.002234094 -0.026107241 15 6 -0.006909758 -0.048387886 -0.017368161 16 1 -0.007745610 0.004656960 0.006439613 17 6 -0.006909828 -0.048387881 0.017368254 18 1 -0.007745567 0.004656956 -0.006439578 19 8 -0.001845449 0.036586972 -0.000000036 20 1 0.003723901 -0.003535225 -0.000026613 21 1 0.003723844 -0.003535221 0.000026613 22 8 0.007970507 0.027169965 -0.001634825 23 8 0.007970543 0.027169898 0.001634830 ------------------------------------------------------------------- Cartesian Forces: Max 0.048387886 RMS 0.017719640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045395749 RMS 0.008386272 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02459 0.00031 0.00317 0.00867 0.01359 Eigenvalues --- 0.01414 0.01667 0.02035 0.02112 0.02304 Eigenvalues --- 0.02707 0.02904 0.02924 0.03710 0.03810 Eigenvalues --- 0.03955 0.04059 0.04219 0.04225 0.04330 Eigenvalues --- 0.04487 0.04704 0.05105 0.05921 0.06974 Eigenvalues --- 0.07152 0.07530 0.07606 0.07995 0.08427 Eigenvalues --- 0.09773 0.10783 0.10841 0.11334 0.11415 Eigenvalues --- 0.12611 0.15527 0.16663 0.18069 0.20076 Eigenvalues --- 0.21048 0.21093 0.22073 0.23684 0.24178 Eigenvalues --- 0.24386 0.24467 0.27079 0.28468 0.28667 Eigenvalues --- 0.28956 0.28981 0.29208 0.29398 0.29449 Eigenvalues --- 0.30503 0.30639 0.34669 0.34783 0.37020 Eigenvalues --- 0.74353 0.76530 1.026341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D9 D15 D67 1 0.59158 0.59158 0.12057 -0.12057 -0.11813 D73 D6 D12 D66 D72 1 0.11813 0.10494 -0.10494 -0.10437 0.10436 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.35749 0.08160 -0.05643 -0.02459 2 R2 -0.05846 -0.07305 0.00000 0.00031 3 R3 -0.00607 0.00047 0.00000 0.00317 4 R4 -0.05846 -0.07305 0.00330 0.00867 5 R5 -0.00607 0.00047 0.00000 0.01359 6 R6 -0.23591 0.59158 0.00000 0.01414 7 R7 -0.02406 -0.01913 0.02470 0.01667 8 R8 -0.20014 0.05072 0.00000 0.02035 9 R9 -0.23591 0.59158 0.00952 0.02112 10 R10 -0.02406 -0.01913 -0.01769 0.02304 11 R11 -0.20014 0.05072 0.00000 0.02707 12 R12 0.10574 -0.08305 0.00000 0.02904 13 R13 -0.02584 -0.01901 0.02529 0.02924 14 R14 -0.03277 -0.00125 0.00000 0.03710 15 R15 -0.02584 -0.01901 0.00190 0.03810 16 R16 -0.03277 -0.00125 0.00000 0.03955 17 R17 0.05257 0.00818 0.00000 0.04059 18 R18 -0.02834 0.00104 -0.00049 0.04219 19 R19 -0.02163 0.00584 0.00000 0.04225 20 R20 -0.02834 0.00104 -0.02183 0.04330 21 R21 -0.02162 0.00584 0.01944 0.04487 22 R22 -0.08193 0.03139 0.00000 0.04704 23 R23 -0.07656 0.01448 0.00029 0.05105 24 R24 -0.08193 0.03139 0.00000 0.05921 25 R25 -0.07656 0.01448 -0.01313 0.06974 26 A1 -0.02844 0.01774 0.00000 0.07152 27 A2 0.02219 -0.01447 0.00000 0.07530 28 A3 0.00661 -0.00255 -0.02755 0.07606 29 A4 -0.02844 0.01774 0.00000 0.07995 30 A5 0.02219 -0.01447 0.00697 0.08427 31 A6 0.00661 -0.00255 -0.02420 0.09773 32 A7 -0.03023 -0.02950 0.00528 0.10783 33 A8 0.02156 0.05169 0.00000 0.10841 34 A9 -0.13776 0.02550 0.00088 0.11334 35 A10 -0.01533 -0.06170 0.00000 0.11415 36 A11 0.00089 -0.03116 0.00000 0.12611 37 A12 0.15575 0.01725 -0.02952 0.15527 38 A13 -0.03023 -0.02949 0.00000 0.16663 39 A14 0.02156 0.05169 0.00000 0.18069 40 A15 -0.13776 0.02550 -0.02277 0.20076 41 A16 -0.01533 -0.06170 0.00000 0.21048 42 A17 0.00089 -0.03116 0.00114 0.21093 43 A18 0.15575 0.01725 0.00000 0.22073 44 A19 0.02653 -0.02149 0.00000 0.23684 45 A20 -0.02035 -0.04176 0.00000 0.24178 46 A21 -0.04495 -0.03544 0.01033 0.24386 47 A22 -0.02403 0.02539 -0.01212 0.24467 48 A23 0.02434 0.02520 -0.00549 0.27079 49 A24 0.03800 0.04277 0.00000 0.28468 50 A25 0.02653 -0.02149 0.00516 0.28667 51 A26 -0.02035 -0.04176 0.00418 0.28956 52 A27 -0.04495 -0.03544 0.00000 0.28981 53 A28 -0.02403 0.02539 0.00507 0.29208 54 A29 0.02434 0.02520 -0.00378 0.29398 55 A30 0.03800 0.04277 0.00000 0.29449 56 A31 0.02382 0.01990 -0.01362 0.30503 57 A32 -0.05836 0.01579 0.00000 0.30639 58 A33 0.03368 -0.02697 -0.00097 0.34669 59 A34 0.03559 -0.00243 0.00000 0.34783 60 A35 -0.03863 -0.01002 0.02387 0.37020 61 A36 -0.00007 0.00243 0.00000 0.74353 62 A37 0.02382 0.01990 -0.00772 0.76530 63 A38 -0.05836 0.01579 0.03711 1.02634 64 A39 0.03368 -0.02697 0.000001000.00000 65 A40 0.03559 -0.00243 0.000001000.00000 66 A41 -0.03863 -0.01002 0.000001000.00000 67 A42 -0.00007 0.00243 0.000001000.00000 68 A43 -0.01455 -0.01742 0.000001000.00000 69 A44 -0.19680 0.03977 0.000001000.00000 70 A45 0.21892 -0.02346 0.000001000.00000 71 A46 -0.01455 -0.01742 0.000001000.00000 72 A47 -0.19680 0.03977 0.000001000.00000 73 A48 0.21892 -0.02346 0.000001000.00000 74 A49 0.06146 -0.00614 0.000001000.00000 75 D1 0.00000 0.00000 0.000001000.00000 76 D2 0.00829 0.01642 0.000001000.00000 77 D3 -0.00829 -0.01642 0.000001000.00000 78 D4 0.00000 0.00000 0.000001000.00000 79 D5 0.00412 0.03802 0.000001000.00000 80 D6 0.02999 0.10494 0.000001000.00000 81 D7 -0.08641 -0.00664 0.000001000.00000 82 D8 0.01271 0.05365 0.000001000.00000 83 D9 0.03858 0.12057 0.000001000.00000 84 D10 -0.07782 0.00899 0.000001000.00000 85 D11 -0.00412 -0.03802 0.000001000.00000 86 D12 -0.02999 -0.10494 0.000001000.00000 87 D13 0.08641 0.00664 0.000001000.00000 88 D14 -0.01271 -0.05365 0.000001000.00000 89 D15 -0.03858 -0.12057 0.000001000.00000 90 D16 0.07782 -0.00899 0.000001000.00000 91 D17 -0.03590 -0.00656 0.000001000.00000 92 D18 -0.01175 -0.00159 0.000001000.00000 93 D19 -0.01749 -0.00678 0.000001000.00000 94 D20 -0.03009 0.01373 0.000001000.00000 95 D21 -0.00593 0.01870 0.000001000.00000 96 D22 -0.01167 0.01351 0.000001000.00000 97 D23 0.13654 -0.00602 0.000001000.00000 98 D24 0.16069 -0.00105 0.000001000.00000 99 D25 0.15495 -0.00624 0.000001000.00000 100 D26 -0.00316 -0.09627 0.000001000.00000 101 D27 0.01925 -0.07282 0.000001000.00000 102 D28 0.01024 -0.07869 0.000001000.00000 103 D29 0.03202 -0.04803 0.000001000.00000 104 D30 0.05444 -0.02458 0.000001000.00000 105 D31 0.04543 -0.03045 0.000001000.00000 106 D32 -0.02452 0.01492 0.000001000.00000 107 D33 -0.00211 0.03838 0.000001000.00000 108 D34 -0.01111 0.03251 0.000001000.00000 109 D35 0.03590 0.00656 0.000001000.00000 110 D36 0.01175 0.00159 0.000001000.00000 111 D37 0.01749 0.00678 0.000001000.00000 112 D38 0.03009 -0.01373 0.000001000.00000 113 D39 0.00594 -0.01870 0.000001000.00000 114 D40 0.01168 -0.01351 0.000001000.00000 115 D41 -0.13654 0.00602 0.000001000.00000 116 D42 -0.16069 0.00105 0.000001000.00000 117 D43 -0.15495 0.00623 0.000001000.00000 118 D44 0.00317 0.09627 0.000001000.00000 119 D45 -0.01925 0.07282 0.000001000.00000 120 D46 -0.01024 0.07869 0.000001000.00000 121 D47 -0.03202 0.04803 0.000001000.00000 122 D48 -0.05443 0.02458 0.000001000.00000 123 D49 -0.04543 0.03045 0.000001000.00000 124 D50 0.02453 -0.01493 0.000001000.00000 125 D51 0.00211 -0.03838 0.000001000.00000 126 D52 0.01112 -0.03251 0.000001000.00000 127 D53 0.00000 0.00000 0.000001000.00000 128 D54 0.02241 0.04717 0.000001000.00000 129 D55 -0.02489 -0.04263 0.000001000.00000 130 D56 -0.02241 -0.04716 0.000001000.00000 131 D57 0.00000 0.00000 0.000001000.00000 132 D58 -0.04730 -0.08980 0.000001000.00000 133 D59 0.02489 0.04264 0.000001000.00000 134 D60 0.04730 0.08980 0.000001000.00000 135 D61 0.00000 0.00000 0.000001000.00000 136 D62 0.04541 -0.05975 0.000001000.00000 137 D63 0.13769 -0.07352 0.000001000.00000 138 D64 0.03900 -0.02593 0.000001000.00000 139 D65 0.13128 -0.03970 0.000001000.00000 140 D66 0.00000 -0.10437 0.000001000.00000 141 D67 0.09228 -0.11813 0.000001000.00000 142 D68 -0.04541 0.05975 0.000001000.00000 143 D69 -0.13769 0.07351 0.000001000.00000 144 D70 -0.03899 0.02593 0.000001000.00000 145 D71 -0.13127 0.03970 0.000001000.00000 146 D72 0.00001 0.10436 0.000001000.00000 147 D73 -0.09227 0.11813 0.000001000.00000 148 D74 0.00000 0.00000 0.000001000.00000 149 D75 0.03283 -0.03162 0.000001000.00000 150 D76 0.03305 -0.02716 0.000001000.00000 151 D77 -0.03283 0.03162 0.000001000.00000 152 D78 0.00000 0.00000 0.000001000.00000 153 D79 0.00022 0.00446 0.000001000.00000 154 D80 -0.03306 0.02716 0.000001000.00000 155 D81 -0.00023 -0.00445 0.000001000.00000 156 D82 0.00000 0.00000 0.000001000.00000 157 D83 -0.07596 0.04624 0.000001000.00000 158 D84 -0.10453 0.04960 0.000001000.00000 159 D85 0.07596 -0.04624 0.000001000.00000 160 D86 0.10452 -0.04960 0.000001000.00000 RFO step: Lambda0=4.545954528D-02 Lambda=-5.31609552D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.03466138 RMS(Int)= 0.00146049 Iteration 2 RMS(Cart)= 0.00147168 RMS(Int)= 0.00054944 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00054944 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51348 0.02588 0.00000 0.03672 0.03701 2.55049 R2 2.75830 -0.00293 0.00000 -0.03463 -0.03450 2.72381 R3 2.05706 -0.00080 0.00000 -0.00101 -0.00101 2.05605 R4 2.75830 -0.00293 0.00000 -0.03463 -0.03450 2.72381 R5 2.05706 -0.00080 0.00000 -0.00101 -0.00101 2.05605 R6 3.86582 -0.04540 0.00000 0.15067 0.15051 4.01633 R7 2.90232 -0.00295 0.00000 -0.01596 -0.01587 2.88645 R8 2.14145 -0.02603 0.00000 -0.03764 -0.03764 2.10380 R9 3.86582 -0.04540 0.00000 0.15067 0.15051 4.01633 R10 2.90232 -0.00295 0.00000 -0.01596 -0.01587 2.88645 R11 2.14145 -0.02603 0.00000 -0.03764 -0.03764 2.10380 R12 2.76643 0.01207 0.00000 -0.02540 -0.02545 2.74097 R13 2.81887 -0.00147 0.00000 -0.00891 -0.00876 2.81011 R14 2.07136 -0.00451 0.00000 -0.00959 -0.00959 2.06177 R15 2.81887 -0.00147 0.00000 -0.00891 -0.00876 2.81011 R16 2.07136 -0.00451 0.00000 -0.00959 -0.00959 2.06177 R17 2.94927 0.00174 0.00000 -0.00441 -0.00415 2.94512 R18 2.07704 -0.00377 0.00000 -0.00492 -0.00492 2.07212 R19 2.08383 -0.00343 0.00000 -0.00296 -0.00296 2.08088 R20 2.07704 -0.00377 0.00000 -0.00492 -0.00492 2.07212 R21 2.08383 -0.00343 0.00000 -0.00296 -0.00296 2.08088 R22 2.71948 -0.01222 0.00000 -0.02512 -0.02552 2.69396 R23 2.27930 -0.01271 0.00000 -0.00641 -0.00641 2.27289 R24 2.71948 -0.01222 0.00000 -0.02512 -0.02552 2.69396 R25 2.27930 -0.01271 0.00000 -0.00641 -0.00641 2.27289 A1 2.04196 -0.00255 0.00000 0.00897 0.00846 2.05043 A2 2.14086 0.00161 0.00000 -0.00972 -0.00980 2.13106 A3 2.09927 0.00102 0.00000 0.00246 0.00237 2.10165 A4 2.04196 -0.00255 0.00000 0.00897 0.00846 2.05043 A5 2.14086 0.00161 0.00000 -0.00972 -0.00980 2.13106 A6 2.09927 0.00102 0.00000 0.00246 0.00237 2.10165 A7 1.82081 -0.00351 0.00000 -0.03941 -0.03872 1.78209 A8 1.98994 0.00129 0.00000 0.03314 0.03134 2.02128 A9 2.02537 0.00003 0.00000 0.02221 0.02084 2.04621 A10 1.78120 -0.00062 0.00000 -0.02582 -0.02511 1.75609 A11 1.84351 0.00130 0.00000 -0.02153 -0.02152 1.82199 A12 1.97061 0.00093 0.00000 0.01212 0.01096 1.98157 A13 1.82081 -0.00351 0.00000 -0.03941 -0.03872 1.78209 A14 1.98994 0.00129 0.00000 0.03314 0.03134 2.02128 A15 2.02537 0.00003 0.00000 0.02221 0.02084 2.04621 A16 1.78120 -0.00062 0.00000 -0.02582 -0.02511 1.75609 A17 1.84351 0.00130 0.00000 -0.02153 -0.02152 1.82199 A18 1.97061 0.00093 0.00000 0.01212 0.01096 1.98157 A19 1.86624 0.00339 0.00000 -0.00175 -0.00202 1.86422 A20 1.94402 -0.00223 0.00000 -0.03860 -0.03861 1.90541 A21 1.84889 -0.00410 0.00000 -0.04242 -0.04164 1.80725 A22 1.87674 -0.00429 0.00000 -0.00274 -0.00323 1.87351 A23 1.97077 0.00487 0.00000 0.04241 0.04154 2.01232 A24 1.95613 0.00248 0.00000 0.03990 0.03811 1.99423 A25 1.86624 0.00339 0.00000 -0.00175 -0.00202 1.86423 A26 1.94402 -0.00223 0.00000 -0.03860 -0.03861 1.90541 A27 1.84889 -0.00410 0.00000 -0.04242 -0.04164 1.80725 A28 1.87674 -0.00429 0.00000 -0.00274 -0.00323 1.87351 A29 1.97077 0.00487 0.00000 0.04241 0.04154 2.01232 A30 1.95612 0.00248 0.00000 0.03990 0.03811 1.99423 A31 1.93513 0.00204 0.00000 0.01202 0.01155 1.94668 A32 1.98722 -0.00742 0.00000 -0.01848 -0.01844 1.96878 A33 1.82288 0.00484 0.00000 0.00847 0.00864 1.83152 A34 1.88598 0.00323 0.00000 0.01556 0.01606 1.90204 A35 1.95469 -0.00217 0.00000 -0.01303 -0.01322 1.94147 A36 1.87802 -0.00083 0.00000 -0.00642 -0.00646 1.87155 A37 1.93513 0.00204 0.00000 0.01202 0.01155 1.94668 A38 1.98723 -0.00742 0.00000 -0.01848 -0.01844 1.96878 A39 1.82288 0.00484 0.00000 0.00847 0.00864 1.83152 A40 1.88598 0.00323 0.00000 0.01556 0.01606 1.90204 A41 1.95469 -0.00217 0.00000 -0.01303 -0.01322 1.94147 A42 1.87802 -0.00083 0.00000 -0.00642 -0.00646 1.87155 A43 1.86219 0.00212 0.00000 0.01172 0.01148 1.87367 A44 2.41133 -0.02798 0.00000 -0.04992 -0.05018 2.36116 A45 2.00016 0.02639 0.00000 0.04292 0.04297 2.04313 A46 1.86219 0.00212 0.00000 0.01172 0.01148 1.87367 A47 2.41133 -0.02798 0.00000 -0.04992 -0.05018 2.36116 A48 2.00016 0.02639 0.00000 0.04292 0.04297 2.04313 A49 1.92573 0.00526 0.00000 -0.00274 -0.00398 1.92175 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.09149 0.00213 0.00000 0.03935 0.03920 3.13069 D3 -3.09149 -0.00213 0.00000 -0.03935 -0.03920 -3.13070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.08451 -0.00033 0.00000 0.02522 0.02510 1.10961 D6 -0.84360 0.00185 0.00000 0.06362 0.06402 -0.77958 D7 3.10446 -0.00105 0.00000 -0.01593 -0.01653 3.08794 D8 -2.10592 0.00177 0.00000 0.06320 0.06324 -2.04268 D9 2.24915 0.00394 0.00000 0.10160 0.10215 2.35130 D10 -0.08597 0.00104 0.00000 0.02205 0.02161 -0.06436 D11 -1.08451 0.00033 0.00000 -0.02522 -0.02510 -1.10961 D12 0.84360 -0.00185 0.00000 -0.06362 -0.06402 0.77958 D13 -3.10446 0.00105 0.00000 0.01593 0.01653 -3.08794 D14 2.10592 -0.00177 0.00000 -0.06320 -0.06324 2.04268 D15 -2.24915 -0.00394 0.00000 -0.10160 -0.10215 -2.35131 D16 0.08597 -0.00104 0.00000 -0.02205 -0.02161 0.06436 D17 -0.96741 -0.00313 0.00000 -0.01194 -0.01161 -0.97902 D18 -3.01315 0.00123 0.00000 0.01339 0.01355 -2.99960 D19 1.13878 0.00212 0.00000 0.01434 0.01392 1.15271 D20 1.10866 -0.00332 0.00000 -0.00120 -0.00104 1.10761 D21 -0.93708 0.00104 0.00000 0.02413 0.02412 -0.91296 D22 -3.06833 0.00193 0.00000 0.02508 0.02449 -3.04384 D23 -3.11100 -0.00205 0.00000 -0.00735 -0.00727 -3.11827 D24 1.12645 0.00231 0.00000 0.01797 0.01789 1.14434 D25 -1.00481 0.00321 0.00000 0.01892 0.01827 -0.98654 D26 0.79292 0.00044 0.00000 -0.05746 -0.05808 0.73485 D27 2.92402 0.00084 0.00000 -0.04133 -0.04177 2.88226 D28 -1.31557 -0.00094 0.00000 -0.05331 -0.05365 -1.36922 D29 -1.15917 0.00437 0.00000 -0.01035 -0.01063 -1.16980 D30 0.97193 0.00477 0.00000 0.00578 0.00568 0.97761 D31 3.01552 0.00299 0.00000 -0.00619 -0.00620 3.00932 D32 -3.12979 0.00282 0.00000 0.02384 0.02363 -3.10616 D33 -0.99869 0.00323 0.00000 0.03997 0.03994 -0.95875 D34 1.04491 0.00145 0.00000 0.02800 0.02805 1.07296 D35 0.96742 0.00313 0.00000 0.01194 0.01161 0.97903 D36 3.01316 -0.00123 0.00000 -0.01339 -0.01355 2.99960 D37 -1.13878 -0.00212 0.00000 -0.01434 -0.01393 -1.15270 D38 -1.10865 0.00332 0.00000 0.00120 0.00104 -1.10761 D39 0.93708 -0.00104 0.00000 -0.02413 -0.02412 0.91297 D40 3.06834 -0.00193 0.00000 -0.02508 -0.02449 3.04384 D41 3.11100 0.00205 0.00000 0.00735 0.00727 3.11827 D42 -1.12644 -0.00231 0.00000 -0.01797 -0.01789 -1.14434 D43 1.00481 -0.00321 0.00000 -0.01893 -0.01827 0.98654 D44 -0.79292 -0.00044 0.00000 0.05746 0.05807 -0.73484 D45 -2.92401 -0.00084 0.00000 0.04133 0.04176 -2.88225 D46 1.31557 0.00094 0.00000 0.05331 0.05365 1.36922 D47 1.15918 -0.00437 0.00000 0.01035 0.01062 1.16980 D48 -0.97192 -0.00477 0.00000 -0.00578 -0.00569 -0.97761 D49 -3.01552 -0.00299 0.00000 0.00619 0.00620 -3.00932 D50 3.12979 -0.00282 0.00000 -0.02384 -0.02363 3.10616 D51 0.99869 -0.00323 0.00000 -0.03997 -0.03994 0.95875 D52 -1.04490 -0.00145 0.00000 -0.02800 -0.02806 -1.07296 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.08959 0.00308 0.00000 0.04777 0.04779 -2.04180 D55 2.02663 -0.00023 0.00000 -0.02948 -0.02956 1.99707 D56 2.08958 -0.00308 0.00000 -0.04776 -0.04778 2.04180 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.16697 -0.00331 0.00000 -0.07724 -0.07735 -2.24432 D59 -2.02664 0.00023 0.00000 0.02948 0.02957 -1.99707 D60 2.16696 0.00331 0.00000 0.07724 0.07735 2.24431 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.15409 -0.00244 0.00000 -0.06575 -0.06578 2.08832 D63 -1.15193 0.00572 0.00000 -0.01895 -0.01910 -1.17103 D64 0.11474 -0.00273 0.00000 -0.04068 -0.04104 0.07370 D65 3.09189 0.00543 0.00000 0.00612 0.00564 3.09753 D66 -2.06109 -0.00749 0.00000 -0.11899 -0.11988 -2.18097 D67 0.91607 0.00067 0.00000 -0.07220 -0.07321 0.84287 D68 -2.15409 0.00244 0.00000 0.06575 0.06577 -2.08831 D69 1.15194 -0.00572 0.00000 0.01895 0.01910 1.17104 D70 -0.11473 0.00273 0.00000 0.04068 0.04104 -0.07369 D71 -3.09189 -0.00543 0.00000 -0.00612 -0.00564 -3.09753 D72 2.06109 0.00749 0.00000 0.11899 0.11988 2.18097 D73 -0.91607 -0.00067 0.00000 0.07219 0.07320 -0.84286 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.18914 0.00574 0.00000 0.00440 0.00412 -2.18503 D76 2.02856 0.00598 0.00000 0.01008 0.00978 2.03834 D77 2.18914 -0.00574 0.00000 -0.00439 -0.00412 2.18502 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.06549 0.00024 0.00000 0.00569 0.00567 -2.05982 D80 -2.02857 -0.00598 0.00000 -0.01008 -0.00978 -2.03835 D81 2.06548 -0.00024 0.00000 -0.00569 -0.00567 2.05981 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -0.19231 0.00361 0.00000 0.06895 0.06930 -0.12301 D84 3.06967 0.00291 0.00000 0.04395 0.04188 3.11154 D85 0.19231 -0.00361 0.00000 -0.06895 -0.06930 0.12301 D86 -3.06967 -0.00291 0.00000 -0.04395 -0.04187 -3.11155 Item Value Threshold Converged? Maximum Force 0.045396 0.000450 NO RMS Force 0.008386 0.000300 NO Maximum Displacement 0.154597 0.001800 NO RMS Displacement 0.034327 0.001200 NO Predicted change in Energy=-2.451324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751075 2.467149 0.674831 2 6 0 0.751074 2.467149 -0.674831 3 6 0 -0.031606 1.455922 1.339959 4 6 0 -0.031606 1.455920 -1.339958 5 6 0 0.936828 -0.333315 0.725230 6 6 0 0.936829 -0.333314 -0.725230 7 6 0 -1.433374 1.224121 -0.779243 8 1 0 0.012845 1.426624 -2.451969 9 6 0 -1.433374 1.224125 0.779245 10 1 0 -1.884718 0.290595 -1.135849 11 1 0 -2.039235 2.052586 -1.178134 12 1 0 -1.884721 0.290601 1.135856 13 1 0 -2.039232 2.052593 1.178133 14 1 0 0.012846 1.426625 2.451970 15 6 0 0.131039 -1.501856 1.168539 16 1 0 1.920837 -0.264491 1.191447 17 6 0 0.131043 -1.501856 -1.168541 18 1 0 1.920839 -0.264488 -1.191446 19 8 0 -0.246537 -2.225898 -0.000002 20 1 0 1.307232 3.202117 1.253011 21 1 0 1.307231 3.202116 -1.253012 22 8 0 -0.158323 -1.987157 -2.230324 23 8 0 -0.158332 -1.987155 2.230320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349662 0.000000 3 C 1.441376 2.386325 0.000000 4 C 2.386325 1.441376 2.679917 0.000000 5 C 2.807071 3.136443 2.125353 2.899005 0.000000 6 C 3.136442 2.807069 2.899006 2.125351 1.450461 7 C 2.903664 2.515518 2.551412 1.527444 3.210437 8 H 3.377063 2.187668 3.792301 1.113285 3.747763 9 C 2.515518 2.903663 1.527444 2.551412 2.836617 10 H 3.868250 3.449250 3.304791 2.198561 3.437151 11 H 3.375080 2.865484 3.275267 2.100659 4.262895 12 H 3.449250 3.868251 2.198561 3.304793 2.918737 13 H 2.865481 3.375076 2.100659 3.275264 3.841173 14 H 2.187669 3.377063 1.113285 3.792301 2.633014 15 C 4.047369 4.419893 2.967202 3.881681 1.487046 16 H 3.016139 3.509017 2.606513 3.630408 1.091041 17 C 4.419894 4.047368 3.881685 2.967201 2.366674 18 H 3.509013 3.016136 3.630407 2.606512 2.155612 19 O 4.845134 4.845132 3.923963 3.923960 2.346952 20 H 1.088017 2.136835 2.202100 3.400761 3.593749 21 H 2.136835 1.088017 3.400761 2.202100 4.068159 22 O 5.395161 4.804935 4.961629 3.558594 3.559473 23 O 4.804935 5.395160 3.558593 4.961624 2.489952 6 7 8 9 10 6 C 0.000000 7 C 2.836615 0.000000 8 H 2.633012 2.220488 0.000000 9 C 3.210440 1.558489 3.545885 0.000000 10 H 2.918733 1.096518 2.573612 2.177792 0.000000 11 H 3.841172 1.101152 2.495098 2.210147 1.769259 12 H 3.437158 2.177792 4.214711 1.096518 2.271705 13 H 4.262896 2.210147 4.216692 1.101152 2.912563 14 H 3.747763 3.545885 4.903938 2.220488 4.214708 15 C 2.366674 3.697593 4.658115 3.167003 3.547726 16 H 2.155611 4.165372 4.446885 3.692779 4.495185 17 C 1.487046 3.167003 3.199555 3.697600 2.697637 18 H 1.091041 3.692778 2.844155 4.165373 3.846229 19 O 2.346952 3.730741 4.406851 3.730746 3.210377 20 H 4.068158 3.943786 4.307516 3.412892 4.936817 21 H 3.593747 3.412892 2.503059 3.943784 4.321947 22 O 2.489952 3.747492 3.425247 4.582094 3.060469 23 O 3.559473 4.582085 5.797156 3.747488 4.415841 11 12 13 14 15 11 H 0.000000 12 H 2.912561 0.000000 13 H 2.356266 1.769259 0.000000 14 H 4.216695 2.573611 2.495099 0.000000 15 C 4.780274 2.697640 4.164646 3.199558 0.000000 16 H 5.163907 3.846231 4.588159 2.844156 2.176000 17 C 4.164644 3.547740 4.780281 4.658119 2.337080 18 H 4.588158 4.495191 5.163906 4.446884 3.209983 19 O 4.786145 3.210387 4.786151 4.406855 1.425583 20 H 4.293102 4.321946 3.539185 2.503059 4.849529 21 H 3.539189 4.936818 4.293097 4.307516 5.419842 22 O 4.578696 4.415858 5.610256 5.797161 3.445506 23 O 5.610246 3.060465 4.578695 3.425249 1.202760 16 17 18 19 20 16 H 0.000000 17 C 3.209981 0.000000 18 H 2.382893 2.176000 0.000000 19 O 3.156609 1.425583 3.156610 0.000000 20 H 3.521033 5.419843 4.285934 5.783389 0.000000 21 H 4.285938 4.849527 3.521029 5.783387 2.506023 22 O 4.358784 1.202760 2.893055 2.244797 6.419504 23 O 2.893057 3.445506 4.358786 2.244797 5.480106 21 22 23 21 H 0.000000 22 O 5.480104 0.000000 23 O 6.419503 4.460644 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.436214 0.674825 -0.746158 2 6 0 -2.436211 -0.674836 -0.746154 3 6 0 -1.417889 1.339957 0.027262 4 6 0 -1.417883 -1.339960 0.027270 5 6 0 0.362439 0.725229 -0.957453 6 6 0 0.362441 -0.725231 -0.957451 7 6 0 -1.173306 -0.779241 1.426863 8 1 0 -1.388991 -2.451971 -0.017444 9 6 0 -1.173311 0.779247 1.426859 10 1 0 -0.235699 -1.135845 1.869672 11 1 0 -1.996208 -1.178131 2.040258 12 1 0 -0.235709 1.135860 1.869670 13 1 0 -1.996219 1.178135 2.040249 14 1 0 -1.389001 2.451968 -0.017458 15 6 0 1.538282 1.168541 -0.162360 16 1 0 0.284640 1.191443 -1.940795 17 6 0 1.538286 -1.168539 -0.162359 18 1 0 0.284640 -1.191449 -1.940791 19 8 0 2.265741 0.000003 0.208597 20 1 0 -3.176226 1.253003 -1.295588 21 1 0 -3.176221 -1.253020 -1.295581 22 8 0 2.026208 -2.230320 0.122570 23 8 0 2.026200 2.230324 0.122569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2353230 0.7882068 0.6122920 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.2406487966 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.85D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000954 0.000000 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.668530505 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0098 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 -0.005837082 0.002903884 0.015326592 2 6 -0.005836974 0.002903871 -0.015326603 3 6 0.012681572 -0.033946545 0.011418116 4 6 0.012681607 -0.033946554 -0.011418085 5 6 -0.007165641 0.030237387 0.014881847 6 6 -0.007165621 0.030237293 -0.014881925 7 6 0.000687487 0.004243073 0.003103759 8 1 0.001650380 -0.001468308 0.015652973 9 6 0.000687480 0.004243038 -0.003103764 10 1 0.003095363 0.002733645 -0.004740576 11 1 -0.002249506 -0.003059881 0.003147782 12 1 0.003095407 0.002733624 0.004740557 13 1 -0.002249542 -0.003059874 -0.003147783 14 1 0.001650393 -0.001468311 -0.015652965 15 6 -0.003971193 -0.031443143 -0.013373296 16 1 -0.006143502 0.004317701 0.006201655 17 6 -0.003971241 -0.031443191 0.013373352 18 1 -0.006143465 0.004317696 -0.006201617 19 8 -0.003203345 0.025871618 -0.000000026 20 1 0.003970418 -0.003697954 -0.000061370 21 1 0.003970372 -0.003697941 0.000061372 22 8 0.004883309 0.016244464 -0.002372543 23 8 0.004883323 0.016244406 0.002372550 ------------------------------------------------------------------- Cartesian Forces: Max 0.033946554 RMS 0.012265994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035359305 RMS 0.005849987 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03945 0.00031 0.00317 0.00871 0.01357 Eigenvalues --- 0.01413 0.01792 0.02029 0.02119 0.02360 Eigenvalues --- 0.02696 0.02894 0.03074 0.03697 0.03775 Eigenvalues --- 0.03942 0.04056 0.04201 0.04212 0.04358 Eigenvalues --- 0.04538 0.04694 0.05091 0.05908 0.06987 Eigenvalues --- 0.07150 0.07504 0.07644 0.07987 0.08414 Eigenvalues --- 0.09786 0.10768 0.10843 0.11324 0.11400 Eigenvalues --- 0.12593 0.15622 0.16603 0.18048 0.20136 Eigenvalues --- 0.21046 0.21178 0.22095 0.23658 0.24135 Eigenvalues --- 0.24362 0.24461 0.27093 0.28468 0.28663 Eigenvalues --- 0.28954 0.28981 0.29204 0.29395 0.29449 Eigenvalues --- 0.30495 0.30682 0.34668 0.34782 0.37060 Eigenvalues --- 0.74366 0.76500 1.025361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D67 D73 D9 1 0.58155 0.58154 -0.12849 0.12848 0.12514 D15 D66 D72 D6 D12 1 -0.12514 -0.11379 0.11378 0.10700 -0.10700 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.35890 0.08493 -0.04206 -0.03945 2 R2 -0.07226 -0.07610 0.00000 0.00031 3 R3 -0.00593 0.00044 0.00000 0.00317 4 R4 -0.07226 -0.07609 0.00160 0.00871 5 R5 -0.00593 0.00044 0.00000 0.01357 6 R6 -0.17171 0.58155 0.00000 0.01413 7 R7 -0.03164 -0.01495 0.01402 0.01792 8 R8 -0.21195 0.06328 0.00000 0.02029 9 R9 -0.17172 0.58154 0.00711 0.02119 10 R10 -0.03164 -0.01495 -0.01385 0.02360 11 R11 -0.21195 0.06328 0.00000 0.02696 12 R12 0.08942 -0.09140 0.00000 0.02894 13 R13 -0.02790 -0.01651 0.02076 0.03074 14 R14 -0.03455 0.00007 0.00000 0.03697 15 R15 -0.02790 -0.01651 0.00134 0.03775 16 R16 -0.03455 0.00007 0.00000 0.03942 17 R17 0.04559 0.00982 0.00000 0.04056 18 R18 -0.02782 0.00225 0.00346 0.04201 19 R19 -0.02074 0.00562 0.00000 0.04212 20 R20 -0.02782 0.00225 -0.01394 0.04358 21 R21 -0.02074 0.00562 0.02077 0.04538 22 R22 -0.09602 0.03187 0.00000 0.04694 23 R23 -0.07460 0.01914 -0.00019 0.05091 24 R24 -0.09602 0.03187 0.00000 0.05908 25 R25 -0.07460 0.01914 -0.00880 0.06987 26 A1 -0.02335 0.01659 0.00000 0.07150 27 A2 0.01701 -0.01320 0.00000 0.07504 28 A3 0.00665 -0.00322 -0.02065 0.07644 29 A4 -0.02335 0.01659 0.00000 0.07987 30 A5 0.01701 -0.01320 0.00524 0.08414 31 A6 0.00665 -0.00322 -0.01752 0.09786 32 A7 -0.05034 -0.02916 0.00369 0.10768 33 A8 0.03180 0.04655 0.00000 0.10843 34 A9 -0.12436 0.02184 0.00045 0.11324 35 A10 -0.02239 -0.06140 0.00000 0.11400 36 A11 -0.00907 -0.03018 0.00000 0.12593 37 A12 0.15335 0.01556 -0.01720 0.15622 38 A13 -0.05034 -0.02915 0.00000 0.16603 39 A14 0.03180 0.04655 0.00000 0.18048 40 A15 -0.12436 0.02184 -0.01268 0.20136 41 A16 -0.02239 -0.06140 0.00000 0.21046 42 A17 -0.00907 -0.03018 0.00140 0.21178 43 A18 0.15335 0.01556 0.00000 0.22095 44 A19 0.02461 -0.01952 0.00000 0.23658 45 A20 -0.04124 -0.04649 0.00000 0.24135 46 A21 -0.06336 -0.03988 0.00415 0.24362 47 A22 -0.02679 0.02668 -0.00951 0.24461 48 A23 0.04620 0.02704 -0.00354 0.27093 49 A24 0.05367 0.03991 0.00000 0.28468 50 A25 0.02461 -0.01952 0.00354 0.28663 51 A26 -0.04124 -0.04649 0.00244 0.28954 52 A27 -0.06336 -0.03987 0.00000 0.28981 53 A28 -0.02679 0.02668 0.00266 0.29204 54 A29 0.04620 0.02704 -0.00242 0.29395 55 A30 0.05367 0.03991 0.00000 0.29449 56 A31 0.02923 0.01789 -0.00808 0.30495 57 A32 -0.06984 0.01797 0.00000 0.30682 58 A33 0.04045 -0.02751 -0.00071 0.34668 59 A34 0.04536 -0.00150 0.00000 0.34782 60 A35 -0.04582 -0.00982 0.01294 0.37060 61 A36 -0.00369 0.00131 0.00000 0.74366 62 A37 0.02923 0.01789 -0.00176 0.76500 63 A38 -0.06984 0.01797 0.02227 1.02536 64 A39 0.04045 -0.02751 0.000001000.00000 65 A40 0.04536 -0.00150 0.000001000.00000 66 A41 -0.04582 -0.00982 0.000001000.00000 67 A42 -0.00369 0.00131 0.000001000.00000 68 A43 -0.00223 -0.02039 0.000001000.00000 69 A44 -0.22075 0.04644 0.000001000.00000 70 A45 0.23176 -0.02707 0.000001000.00000 71 A46 -0.00223 -0.02039 0.000001000.00000 72 A47 -0.22075 0.04644 0.000001000.00000 73 A48 0.23176 -0.02707 0.000001000.00000 74 A49 0.05603 -0.00673 0.000001000.00000 75 D1 0.00000 0.00000 0.000001000.00000 76 D2 0.03263 0.01853 0.000001000.00000 77 D3 -0.03263 -0.01853 0.000001000.00000 78 D4 0.00000 0.00000 0.000001000.00000 79 D5 0.01590 0.03584 0.000001000.00000 80 D6 0.05917 0.10700 0.000001000.00000 81 D7 -0.08469 -0.00989 0.000001000.00000 82 D8 0.04802 0.05397 0.000001000.00000 83 D9 0.09129 0.12514 0.000001000.00000 84 D10 -0.05257 0.00825 0.000001000.00000 85 D11 -0.01590 -0.03584 0.000001000.00000 86 D12 -0.05916 -0.10700 0.000001000.00000 87 D13 0.08469 0.00988 0.000001000.00000 88 D14 -0.04803 -0.05397 0.000001000.00000 89 D15 -0.09129 -0.12514 0.000001000.00000 90 D16 0.05256 -0.00825 0.000001000.00000 91 D17 -0.04089 -0.00488 0.000001000.00000 92 D18 -0.00182 -0.00236 0.000001000.00000 93 D19 -0.00842 -0.00339 0.000001000.00000 94 D20 -0.03152 0.01376 0.000001000.00000 95 D21 0.00756 0.01627 0.000001000.00000 96 D22 0.00096 0.01525 0.000001000.00000 97 D23 0.12366 -0.00371 0.000001000.00000 98 D24 0.16274 -0.00119 0.000001000.00000 99 D25 0.15614 -0.00221 0.000001000.00000 100 D26 -0.03269 -0.09925 0.000001000.00000 101 D27 -0.00282 -0.07429 0.000001000.00000 102 D28 -0.01828 -0.08019 0.000001000.00000 103 D29 0.02746 -0.04677 0.000001000.00000 104 D30 0.05732 -0.02181 0.000001000.00000 105 D31 0.04187 -0.02771 0.000001000.00000 106 D32 -0.00639 0.01530 0.000001000.00000 107 D33 0.02347 0.04025 0.000001000.00000 108 D34 0.00801 0.03436 0.000001000.00000 109 D35 0.04090 0.00488 0.000001000.00000 110 D36 0.00182 0.00236 0.000001000.00000 111 D37 0.00842 0.00339 0.000001000.00000 112 D38 0.03152 -0.01376 0.000001000.00000 113 D39 -0.00756 -0.01628 0.000001000.00000 114 D40 -0.00095 -0.01525 0.000001000.00000 115 D41 -0.12366 0.00370 0.000001000.00000 116 D42 -0.16274 0.00119 0.000001000.00000 117 D43 -0.15614 0.00221 0.000001000.00000 118 D44 0.03269 0.09925 0.000001000.00000 119 D45 0.00283 0.07429 0.000001000.00000 120 D46 0.01828 0.08018 0.000001000.00000 121 D47 -0.02746 0.04677 0.000001000.00000 122 D48 -0.05732 0.02181 0.000001000.00000 123 D49 -0.04186 0.02770 0.000001000.00000 124 D50 0.00640 -0.01530 0.000001000.00000 125 D51 -0.02347 -0.04025 0.000001000.00000 126 D52 -0.00801 -0.03436 0.000001000.00000 127 D53 0.00000 0.00000 0.000001000.00000 128 D54 0.04877 0.05049 0.000001000.00000 129 D55 -0.03678 -0.04723 0.000001000.00000 130 D56 -0.04877 -0.05049 0.000001000.00000 131 D57 0.00000 0.00000 0.000001000.00000 132 D58 -0.08555 -0.09772 0.000001000.00000 133 D59 0.03677 0.04723 0.000001000.00000 134 D60 0.08554 0.09773 0.000001000.00000 135 D61 0.00000 0.00000 0.000001000.00000 136 D62 0.00030 -0.05699 0.000001000.00000 137 D63 0.11929 -0.07169 0.000001000.00000 138 D64 0.00674 -0.02450 0.000001000.00000 139 D65 0.12573 -0.03920 0.000001000.00000 140 D66 -0.07412 -0.11379 0.000001000.00000 141 D67 0.04487 -0.12849 0.000001000.00000 142 D68 -0.00030 0.05699 0.000001000.00000 143 D69 -0.11929 0.07169 0.000001000.00000 144 D70 -0.00674 0.02450 0.000001000.00000 145 D71 -0.12573 0.03920 0.000001000.00000 146 D72 0.07412 0.11378 0.000001000.00000 147 D73 -0.04487 0.12848 0.000001000.00000 148 D74 0.00000 0.00000 0.000001000.00000 149 D75 0.03622 -0.03446 0.000001000.00000 150 D76 0.03980 -0.02927 0.000001000.00000 151 D77 -0.03622 0.03446 0.000001000.00000 152 D78 0.00000 0.00000 0.000001000.00000 153 D79 0.00358 0.00519 0.000001000.00000 154 D80 -0.03981 0.02927 0.000001000.00000 155 D81 -0.00359 -0.00519 0.000001000.00000 156 D82 0.00000 0.00000 0.000001000.00000 157 D83 -0.01728 0.04266 0.000001000.00000 158 D84 -0.07922 0.04858 0.000001000.00000 159 D85 0.01727 -0.04266 0.000001000.00000 160 D86 0.07922 -0.04858 0.000001000.00000 RFO step: Lambda0=2.673107639D-02 Lambda=-3.39910549D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.04285071 RMS(Int)= 0.00208382 Iteration 2 RMS(Cart)= 0.00200151 RMS(Int)= 0.00078316 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00078315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55049 0.01490 0.00000 0.04011 0.04042 2.59092 R2 2.72381 -0.00174 0.00000 -0.03810 -0.03796 2.68585 R3 2.05605 -0.00050 0.00000 -0.00093 -0.00093 2.05513 R4 2.72381 -0.00174 0.00000 -0.03810 -0.03796 2.68585 R5 2.05605 -0.00050 0.00000 -0.00093 -0.00093 2.05513 R6 4.01633 -0.03536 0.00000 0.13672 0.13651 4.15285 R7 2.88645 -0.00115 0.00000 -0.01179 -0.01165 2.87480 R8 2.10380 -0.01553 0.00000 -0.02166 -0.02166 2.08215 R9 4.01633 -0.03536 0.00000 0.13671 0.13651 4.15284 R10 2.88645 -0.00115 0.00000 -0.01179 -0.01165 2.87481 R11 2.10380 -0.01553 0.00000 -0.02166 -0.02166 2.08215 R12 2.74097 0.00673 0.00000 -0.03955 -0.03934 2.70163 R13 2.81011 -0.00027 0.00000 -0.00582 -0.00555 2.80456 R14 2.06177 -0.00262 0.00000 -0.00799 -0.00799 2.05378 R15 2.81011 -0.00027 0.00000 -0.00582 -0.00555 2.80456 R16 2.06177 -0.00262 0.00000 -0.00799 -0.00799 2.05378 R17 2.94512 0.00083 0.00000 -0.00343 -0.00305 2.94207 R18 2.07212 -0.00206 0.00000 -0.00289 -0.00289 2.06923 R19 2.08088 -0.00220 0.00000 -0.00276 -0.00276 2.07811 R20 2.07212 -0.00206 0.00000 -0.00289 -0.00289 2.06923 R21 2.08088 -0.00220 0.00000 -0.00276 -0.00276 2.07811 R22 2.69396 -0.00849 0.00000 -0.02725 -0.02799 2.66598 R23 2.27289 -0.00563 0.00000 0.00029 0.00029 2.27317 R24 2.69396 -0.00849 0.00000 -0.02725 -0.02799 2.66598 R25 2.27289 -0.00563 0.00000 0.00029 0.00029 2.27317 A1 2.05043 -0.00149 0.00000 0.00880 0.00837 2.05880 A2 2.13106 0.00096 0.00000 -0.01005 -0.01065 2.12041 A3 2.10165 0.00055 0.00000 0.00183 0.00122 2.10287 A4 2.05043 -0.00149 0.00000 0.00880 0.00837 2.05880 A5 2.13106 0.00096 0.00000 -0.01005 -0.01065 2.12041 A6 2.10165 0.00055 0.00000 0.00183 0.00122 2.10287 A7 1.78209 -0.00299 0.00000 -0.04452 -0.04373 1.73836 A8 2.02128 0.00076 0.00000 0.03123 0.02918 2.05047 A9 2.04621 0.00014 0.00000 0.01998 0.01809 2.06430 A10 1.75609 0.00005 0.00000 -0.02442 -0.02371 1.73238 A11 1.82199 0.00076 0.00000 -0.02500 -0.02498 1.79700 A12 1.98157 0.00067 0.00000 0.01475 0.01353 1.99511 A13 1.78209 -0.00299 0.00000 -0.04452 -0.04373 1.73836 A14 2.02128 0.00076 0.00000 0.03123 0.02918 2.05047 A15 2.04621 0.00014 0.00000 0.01998 0.01809 2.06430 A16 1.75609 0.00005 0.00000 -0.02442 -0.02371 1.73238 A17 1.82199 0.00076 0.00000 -0.02500 -0.02498 1.79700 A18 1.98157 0.00067 0.00000 0.01475 0.01353 1.99511 A19 1.86422 0.00258 0.00000 0.00103 0.00070 1.86492 A20 1.90541 -0.00217 0.00000 -0.05408 -0.05409 1.85132 A21 1.80725 -0.00339 0.00000 -0.05477 -0.05361 1.75365 A22 1.87351 -0.00298 0.00000 -0.00181 -0.00261 1.87090 A23 2.01232 0.00393 0.00000 0.05618 0.05480 2.06711 A24 1.99423 0.00189 0.00000 0.04233 0.03874 2.03298 A25 1.86423 0.00258 0.00000 0.00103 0.00070 1.86492 A26 1.90541 -0.00217 0.00000 -0.05408 -0.05409 1.85132 A27 1.80725 -0.00339 0.00000 -0.05477 -0.05361 1.75365 A28 1.87351 -0.00298 0.00000 -0.00181 -0.00261 1.87090 A29 2.01232 0.00393 0.00000 0.05618 0.05480 2.06711 A30 1.99423 0.00189 0.00000 0.04233 0.03874 2.03298 A31 1.94668 0.00114 0.00000 0.01109 0.01064 1.95732 A32 1.96878 -0.00516 0.00000 -0.01770 -0.01769 1.95109 A33 1.83152 0.00367 0.00000 0.00957 0.00973 1.84125 A34 1.90204 0.00250 0.00000 0.01840 0.01888 1.92092 A35 1.94147 -0.00149 0.00000 -0.01393 -0.01409 1.92738 A36 1.87155 -0.00082 0.00000 -0.00950 -0.00951 1.86204 A37 1.94668 0.00114 0.00000 0.01109 0.01064 1.95732 A38 1.96878 -0.00516 0.00000 -0.01770 -0.01769 1.95109 A39 1.83152 0.00367 0.00000 0.00957 0.00973 1.84125 A40 1.90204 0.00250 0.00000 0.01840 0.01888 1.92092 A41 1.94147 -0.00149 0.00000 -0.01393 -0.01409 1.92738 A42 1.87155 -0.00082 0.00000 -0.00950 -0.00951 1.86204 A43 1.87367 0.00183 0.00000 0.01075 0.01014 1.88382 A44 2.36116 -0.01795 0.00000 -0.04408 -0.04451 2.31664 A45 2.04313 0.01657 0.00000 0.03866 0.03842 2.08155 A46 1.87367 0.00183 0.00000 0.01075 0.01014 1.88382 A47 2.36116 -0.01795 0.00000 -0.04408 -0.04451 2.31664 A48 2.04313 0.01657 0.00000 0.03866 0.03842 2.08155 A49 1.92175 0.00290 0.00000 -0.00523 -0.00702 1.91473 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13069 0.00259 0.00000 0.06147 0.06122 -3.09127 D3 -3.13070 -0.00259 0.00000 -0.06147 -0.06122 3.09127 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.10961 -0.00037 0.00000 0.02495 0.02479 1.13441 D6 -0.77958 0.00101 0.00000 0.06745 0.06781 -0.71177 D7 3.08794 -0.00134 0.00000 -0.02537 -0.02594 3.06200 D8 -2.04268 0.00217 0.00000 0.08526 0.08530 -1.95739 D9 2.35130 0.00356 0.00000 0.12776 0.12831 2.47962 D10 -0.06436 0.00120 0.00000 0.03493 0.03456 -0.02980 D11 -1.10961 0.00037 0.00000 -0.02495 -0.02479 -1.13441 D12 0.77958 -0.00101 0.00000 -0.06745 -0.06781 0.71177 D13 -3.08794 0.00134 0.00000 0.02537 0.02594 -3.06200 D14 2.04268 -0.00217 0.00000 -0.08526 -0.08530 1.95739 D15 -2.35131 -0.00356 0.00000 -0.12776 -0.12831 -2.47962 D16 0.06436 -0.00120 0.00000 -0.03493 -0.03456 0.02980 D17 -0.97902 -0.00204 0.00000 -0.01210 -0.01169 -0.99071 D18 -2.99960 0.00119 0.00000 0.01670 0.01703 -2.98257 D19 1.15271 0.00197 0.00000 0.02501 0.02419 1.17689 D20 1.10761 -0.00221 0.00000 -0.00209 -0.00186 1.10575 D21 -0.91296 0.00102 0.00000 0.02671 0.02686 -0.88610 D22 -3.04384 0.00180 0.00000 0.03502 0.03401 -3.00983 D23 -3.11827 -0.00119 0.00000 -0.00424 -0.00411 -3.12238 D24 1.14434 0.00203 0.00000 0.02456 0.02461 1.16895 D25 -0.98654 0.00282 0.00000 0.03288 0.03176 -0.95478 D26 0.73485 0.00018 0.00000 -0.06185 -0.06242 0.67243 D27 2.88226 0.00050 0.00000 -0.04240 -0.04280 2.83945 D28 -1.36922 -0.00089 0.00000 -0.05699 -0.05730 -1.42652 D29 -1.16980 0.00338 0.00000 -0.00712 -0.00744 -1.17724 D30 0.97761 0.00369 0.00000 0.01232 0.01217 0.98978 D31 3.00932 0.00230 0.00000 -0.00226 -0.00233 3.00699 D32 -3.10616 0.00223 0.00000 0.02938 0.02923 -3.07693 D33 -0.95875 0.00254 0.00000 0.04883 0.04884 -0.90991 D34 1.07296 0.00115 0.00000 0.03424 0.03434 1.10731 D35 0.97903 0.00204 0.00000 0.01210 0.01168 0.99071 D36 2.99960 -0.00119 0.00000 -0.01670 -0.01704 2.98257 D37 -1.15270 -0.00197 0.00000 -0.02501 -0.02419 -1.17689 D38 -1.10761 0.00221 0.00000 0.00209 0.00186 -1.10575 D39 0.91297 -0.00102 0.00000 -0.02671 -0.02686 0.88610 D40 3.04384 -0.00180 0.00000 -0.03502 -0.03402 3.00983 D41 3.11827 0.00119 0.00000 0.00423 0.00411 3.12238 D42 -1.14434 -0.00203 0.00000 -0.02456 -0.02461 -1.16895 D43 0.98654 -0.00282 0.00000 -0.03288 -0.03176 0.95478 D44 -0.73484 -0.00018 0.00000 0.06185 0.06242 -0.67242 D45 -2.88225 -0.00050 0.00000 0.04240 0.04280 -2.83945 D46 1.36922 0.00089 0.00000 0.05699 0.05730 1.42652 D47 1.16980 -0.00338 0.00000 0.00712 0.00744 1.17725 D48 -0.97761 -0.00369 0.00000 -0.01232 -0.01217 -0.98978 D49 -3.00932 -0.00230 0.00000 0.00226 0.00233 -3.00699 D50 3.10616 -0.00223 0.00000 -0.02938 -0.02923 3.07693 D51 0.95875 -0.00254 0.00000 -0.04883 -0.04884 0.90991 D52 -1.07296 -0.00115 0.00000 -0.03424 -0.03434 -1.10730 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.04180 0.00271 0.00000 0.06312 0.06324 -1.97856 D55 1.99707 -0.00035 0.00000 -0.03619 -0.03637 1.96070 D56 2.04180 -0.00271 0.00000 -0.06312 -0.06324 1.97855 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.24432 -0.00306 0.00000 -0.09931 -0.09962 -2.34394 D59 -1.99707 0.00035 0.00000 0.03619 0.03638 -1.96070 D60 2.24431 0.00306 0.00000 0.09931 0.09962 2.34393 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.08832 -0.00227 0.00000 -0.08085 -0.08083 2.00749 D63 -1.17103 0.00439 0.00000 -0.01726 -0.01743 -1.18846 D64 0.07370 -0.00260 0.00000 -0.05346 -0.05396 0.01974 D65 3.09753 0.00406 0.00000 0.01014 0.00944 3.10698 D66 -2.18097 -0.00683 0.00000 -0.15985 -0.16108 -2.34205 D67 0.84287 -0.00016 0.00000 -0.09626 -0.09768 0.74518 D68 -2.08831 0.00227 0.00000 0.08085 0.08083 -2.00749 D69 1.17104 -0.00439 0.00000 0.01726 0.01743 1.18847 D70 -0.07369 0.00260 0.00000 0.05346 0.05395 -0.01974 D71 -3.09753 -0.00406 0.00000 -0.01014 -0.00944 -3.10697 D72 2.18097 0.00683 0.00000 0.15985 0.16108 2.34205 D73 -0.84286 0.00016 0.00000 0.09625 0.09768 -0.74518 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.18503 0.00401 0.00000 0.00159 0.00130 -2.18373 D76 2.03834 0.00434 0.00000 0.01009 0.00980 2.04814 D77 2.18502 -0.00401 0.00000 -0.00159 -0.00130 2.18372 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.05982 0.00034 0.00000 0.00850 0.00850 -2.05132 D80 -2.03835 -0.00434 0.00000 -0.01009 -0.00980 -2.04815 D81 2.05981 -0.00034 0.00000 -0.00850 -0.00850 2.05131 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -0.12301 0.00398 0.00000 0.08991 0.09024 -0.03276 D84 3.11154 0.00121 0.00000 0.04579 0.04305 -3.12859 D85 0.12301 -0.00398 0.00000 -0.08991 -0.09024 0.03276 D86 -3.11155 -0.00121 0.00000 -0.04579 -0.04305 3.12859 Item Value Threshold Converged? Maximum Force 0.035359 0.000450 NO RMS Force 0.005850 0.000300 NO Maximum Displacement 0.186591 0.001800 NO RMS Displacement 0.042638 0.001200 NO Predicted change in Energy=-3.921811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743790 2.452249 0.685527 2 6 0 0.743790 2.452248 -0.685527 3 6 0 -0.055245 1.483984 1.351914 4 6 0 -0.055244 1.483982 -1.351913 5 6 0 0.980013 -0.346800 0.714821 6 6 0 0.980013 -0.346799 -0.714821 7 6 0 -1.434807 1.197228 -0.778437 8 1 0 -0.000511 1.429090 -2.451008 9 6 0 -1.434808 1.197230 0.778438 10 1 0 -1.842901 0.253093 -1.154028 11 1 0 -2.084620 1.997039 -1.162314 12 1 0 -1.842903 0.253097 1.154032 13 1 0 -2.084619 1.997044 1.162312 14 1 0 -0.000512 1.429093 2.451009 15 6 0 0.123807 -1.476846 1.153555 16 1 0 1.928268 -0.227892 1.232348 17 6 0 0.123809 -1.476845 -1.153557 18 1 0 1.928269 -0.227891 -1.232348 19 8 0 -0.345277 -2.139831 -0.000001 20 1 0 1.369275 3.136916 1.253607 21 1 0 1.369275 3.136915 -1.253608 22 8 0 -0.165099 -1.908794 -2.238430 23 8 0 -0.165103 -1.908795 2.238428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371054 0.000000 3 C 1.421290 2.393148 0.000000 4 C 2.393148 1.421290 2.703827 0.000000 5 C 2.809152 3.138701 2.197593 2.948713 0.000000 6 C 3.138701 2.809150 2.948714 2.197590 1.429642 7 C 2.909390 2.515948 2.554176 1.521281 3.231903 8 H 3.382113 2.172040 3.803711 1.101825 3.760011 9 C 2.515947 2.909390 1.521281 2.554176 2.866955 10 H 3.861504 3.427352 3.315200 2.179441 3.438213 11 H 3.409052 2.904211 3.271534 2.101795 4.290593 12 H 3.427353 3.861505 2.179441 3.315201 2.919184 13 H 2.904209 3.409049 2.101794 3.271532 3.884047 14 H 2.172040 3.382113 1.101825 3.803711 2.670126 15 C 4.005148 4.382280 2.972863 3.882773 1.484109 16 H 2.980798 3.502055 2.622811 3.680114 1.086813 17 C 4.382281 4.005147 3.882776 2.972861 2.345405 18 H 3.502054 2.980797 3.680115 2.622809 2.169054 19 O 4.768984 4.768983 3.878637 3.878634 2.341436 20 H 1.087527 2.149475 2.184286 3.398556 3.546560 21 H 2.149475 1.087527 3.398556 2.184286 4.020262 22 O 5.328630 4.717656 4.941010 3.508405 3.531685 23 O 4.717657 5.328630 3.508407 4.941007 2.464243 6 7 8 9 10 6 C 0.000000 7 C 2.866953 0.000000 8 H 2.670123 2.215504 0.000000 9 C 3.231904 1.556874 3.541226 0.000000 10 H 2.919180 1.094988 2.541560 2.189145 0.000000 11 H 3.884044 1.099689 2.515314 2.197377 1.760637 12 H 3.438218 2.189145 4.215884 1.094988 2.308059 13 H 4.290594 2.197377 4.209769 1.099689 2.909506 14 H 3.760013 3.541226 4.902016 2.215504 4.215882 15 C 2.345405 3.648635 4.631716 3.117800 3.490783 16 H 2.169054 4.169472 4.475812 3.680664 4.488636 17 C 1.484109 3.117798 3.184854 3.648639 2.619281 18 H 1.086813 3.680663 2.819736 4.169474 3.802525 19 O 2.341436 3.595691 4.343212 3.595695 3.049711 20 H 4.020261 3.969190 4.303156 3.442535 4.942794 21 H 3.546558 3.442536 2.495345 3.969189 4.317918 22 O 2.464244 3.659387 3.348694 4.512321 2.943587 23 O 3.531685 4.512316 5.758418 3.659387 4.358614 11 12 13 14 15 11 H 0.000000 12 H 2.909504 0.000000 13 H 2.324626 1.760637 0.000000 14 H 4.209771 2.541559 2.515315 0.000000 15 C 4.723164 2.619285 4.116446 3.184858 0.000000 16 H 5.175712 3.802528 4.588955 2.819738 2.195945 17 C 4.116443 3.490791 4.723167 4.631719 2.307112 18 H 4.588953 4.488641 5.175712 4.475813 3.241682 19 O 4.635728 3.049718 4.635732 4.343216 1.410773 20 H 4.366393 4.317918 3.638272 2.495345 4.779958 21 H 3.638275 4.942795 4.366389 4.303156 5.350926 22 O 4.483092 4.358624 5.523149 5.758421 3.431561 23 O 5.523145 2.943588 4.483095 3.348698 1.202912 16 17 18 19 20 16 H 0.000000 17 C 3.241682 0.000000 18 H 2.464696 2.195944 0.000000 19 O 3.216085 1.410773 3.216085 0.000000 20 H 3.410991 5.350927 4.220707 5.688170 0.000000 21 H 4.220708 4.779956 3.410988 5.688168 2.507215 22 O 4.387929 1.202912 2.867024 2.257522 6.325173 23 O 2.867025 3.431561 4.387930 2.257522 5.365015 21 22 23 21 H 0.000000 22 O 5.365012 0.000000 23 O 6.325173 4.476858 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.409910 0.685524 -0.726127 2 6 0 -2.409908 -0.685530 -0.726125 3 6 0 -1.427531 1.351913 0.055488 4 6 0 -1.427526 -1.351914 0.055491 5 6 0 0.384474 0.714821 -1.012297 6 6 0 0.384474 -0.714821 -1.012296 7 6 0 -1.116182 -0.778436 1.429712 8 1 0 -1.373620 -2.451009 -0.000212 9 6 0 -1.116187 0.778438 1.429711 10 1 0 -0.164910 -1.154025 1.820881 11 1 0 -1.904261 -1.162314 2.093705 12 1 0 -0.164917 1.154034 1.820881 13 1 0 -1.904269 1.162313 2.093701 14 1 0 -1.373628 2.451007 -0.000217 15 6 0 1.529629 1.153557 -0.176409 16 1 0 0.248651 1.232347 -1.958278 17 6 0 1.529631 -1.153555 -0.176408 18 1 0 0.248652 -1.232349 -1.958276 19 8 0 2.200886 0.000001 0.280762 20 1 0 -3.105639 1.253603 -1.339286 21 1 0 -3.105635 -1.253612 -1.339284 22 8 0 1.966671 -2.238428 0.104741 23 8 0 1.966667 2.238430 0.104740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221751 0.8091811 0.6263338 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 806.4823733937 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.51D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002488 0.000000 Ang= -0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.672628048 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0096 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 -0.005408702 0.003272138 0.006473602 2 6 -0.005408641 0.003272095 -0.006473644 3 6 0.009100315 -0.021386728 0.006311228 4 6 0.009100321 -0.021386746 -0.006311169 5 6 -0.003069028 0.017255482 0.007619818 6 6 -0.003069014 0.017255470 -0.007619887 7 6 0.000414850 0.002040456 0.002201659 8 1 0.001525535 -0.000940304 0.009070130 9 6 0.000414805 0.002040423 -0.002201656 10 1 0.001222909 0.001805222 -0.002948917 11 1 -0.001398384 -0.001913159 0.001718989 12 1 0.001222949 0.001805202 0.002948901 13 1 -0.001398405 -0.001913164 -0.001718996 14 1 0.001525554 -0.000940312 -0.009070124 15 6 -0.002589945 -0.015818958 -0.004699801 16 1 -0.004917329 0.003873573 0.005217415 17 6 -0.002589928 -0.015819025 0.004699834 18 1 -0.004917300 0.003873588 -0.005217384 19 8 -0.003394547 0.014601200 0.000000000 20 1 0.003629780 -0.003443117 -0.000234210 21 1 0.003629750 -0.003443098 0.000234214 22 8 0.003187218 0.007954899 0.000047150 23 8 0.003187235 0.007954865 -0.000047153 ------------------------------------------------------------------- Cartesian Forces: Max 0.021386746 RMS 0.007019951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022726168 RMS 0.003509813 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04108 0.00031 0.00317 0.00868 0.01354 Eigenvalues --- 0.01410 0.01838 0.02020 0.02114 0.02384 Eigenvalues --- 0.02676 0.02877 0.03183 0.03674 0.03719 Eigenvalues --- 0.03918 0.04049 0.04122 0.04183 0.04302 Eigenvalues --- 0.04463 0.04676 0.05061 0.05885 0.06965 Eigenvalues --- 0.07146 0.07452 0.07562 0.07974 0.08367 Eigenvalues --- 0.09726 0.10746 0.10820 0.11275 0.11323 Eigenvalues --- 0.12528 0.15606 0.16483 0.18012 0.20100 Eigenvalues --- 0.21042 0.21226 0.22099 0.23611 0.24061 Eigenvalues --- 0.24308 0.24418 0.27104 0.28468 0.28658 Eigenvalues --- 0.28949 0.28981 0.29193 0.29391 0.29449 Eigenvalues --- 0.30471 0.30672 0.34668 0.34782 0.37024 Eigenvalues --- 0.74373 0.76485 1.023921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D67 D73 D9 1 0.57437 0.57437 -0.14052 0.14051 0.12841 D15 D66 D72 D6 D12 1 -0.12840 -0.11733 0.11733 0.11107 -0.11107 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.33735 0.08655 -0.02507 -0.04108 2 R2 -0.07189 -0.07866 0.00000 0.00031 3 R3 -0.00489 0.00054 0.00000 0.00317 4 R4 -0.07189 -0.07866 0.00181 0.00868 5 R5 -0.00489 0.00054 0.00000 0.01354 6 R6 -0.18406 0.57437 0.00000 0.01410 7 R7 -0.03156 -0.01293 0.00850 0.01838 8 R8 -0.19806 0.05743 0.00000 0.02020 9 R9 -0.18406 0.57437 0.00577 0.02114 10 R10 -0.03156 -0.01293 -0.00983 0.02384 11 R11 -0.19806 0.05743 0.00000 0.02676 12 R12 0.07656 -0.08913 0.00000 0.02877 13 R13 -0.02328 -0.01672 0.01508 0.03183 14 R14 -0.02972 -0.00057 0.00000 0.03674 15 R15 -0.02328 -0.01672 0.00129 0.03719 16 R16 -0.02972 -0.00057 0.00000 0.03918 17 R17 0.03591 0.01136 0.00000 0.04049 18 R18 -0.02230 0.00190 -0.00940 0.04122 19 R19 -0.01690 0.00513 0.00000 0.04183 20 R20 -0.02230 0.00190 -0.01190 0.04302 21 R21 -0.01690 0.00513 0.00979 0.04463 22 R22 -0.10362 0.03567 0.00000 0.04676 23 R23 -0.06362 0.01652 -0.00007 0.05061 24 R24 -0.10362 0.03567 0.00000 0.05885 25 R25 -0.06362 0.01652 -0.00566 0.06965 26 A1 -0.02092 0.01602 0.00000 0.07146 27 A2 0.01470 -0.01367 0.00000 0.07452 28 A3 0.00374 -0.00310 -0.01201 0.07562 29 A4 -0.02093 0.01602 0.00000 0.07974 30 A5 0.01470 -0.01367 0.00281 0.08367 31 A6 0.00374 -0.00310 -0.00937 0.09726 32 A7 -0.05906 -0.03088 0.00217 0.10746 33 A8 0.02766 0.04156 0.00000 0.10820 34 A9 -0.11383 0.01931 0.00017 0.11275 35 A10 -0.01703 -0.05893 0.00000 0.11323 36 A11 -0.01180 -0.03144 0.00000 0.12528 37 A12 0.14179 0.01281 -0.00704 0.15606 38 A13 -0.05906 -0.03088 0.00000 0.16483 39 A14 0.02766 0.04156 0.00000 0.18012 40 A15 -0.11383 0.01931 -0.00712 0.20100 41 A16 -0.01703 -0.05893 0.00000 0.21042 42 A17 -0.01180 -0.03144 0.00015 0.21226 43 A18 0.14179 0.01281 0.00000 0.22099 44 A19 0.02526 -0.01951 0.00000 0.23611 45 A20 -0.05560 -0.04708 0.00000 0.24061 46 A21 -0.07034 -0.04456 0.00062 0.24308 47 A22 -0.03001 0.02744 -0.00377 0.24418 48 A23 0.05941 0.02738 -0.00101 0.27104 49 A24 0.05285 0.03361 0.00000 0.28468 50 A25 0.02526 -0.01951 0.00180 0.28658 51 A26 -0.05560 -0.04708 0.00121 0.28949 52 A27 -0.07034 -0.04456 0.00000 0.28981 53 A28 -0.03001 0.02744 0.00144 0.29193 54 A29 0.05941 0.02738 -0.00101 0.29391 55 A30 0.05285 0.03361 0.00000 0.29449 56 A31 0.02977 0.01637 -0.00370 0.30471 57 A32 -0.07607 0.01878 0.00000 0.30672 58 A33 0.04648 -0.02715 -0.00031 0.34668 59 A34 0.05152 -0.00086 0.00000 0.34782 60 A35 -0.04900 -0.00929 0.00734 0.37024 61 A36 -0.00662 -0.00003 0.00000 0.74373 62 A37 0.02977 0.01637 -0.00174 0.76485 63 A38 -0.07607 0.01878 0.01056 1.02392 64 A39 0.04648 -0.02715 0.000001000.00000 65 A40 0.05152 -0.00086 0.000001000.00000 66 A41 -0.04900 -0.00929 0.000001000.00000 67 A42 -0.00662 -0.00003 0.000001000.00000 68 A43 0.00750 -0.02352 0.000001000.00000 69 A44 -0.22211 0.05014 0.000001000.00000 70 A45 0.22030 -0.02756 0.000001000.00000 71 A46 0.00750 -0.02352 0.000001000.00000 72 A47 -0.22211 0.05014 0.000001000.00000 73 A48 0.22030 -0.02756 0.000001000.00000 74 A49 0.04655 -0.00673 0.000001000.00000 75 D1 0.00000 0.00000 0.000001000.00000 76 D2 0.05641 0.01719 0.000001000.00000 77 D3 -0.05641 -0.01719 0.000001000.00000 78 D4 0.00000 0.00000 0.000001000.00000 79 D5 0.01770 0.03723 0.000001000.00000 80 D6 0.06349 0.11107 0.000001000.00000 81 D7 -0.07742 -0.01274 0.000001000.00000 82 D8 0.07318 0.05456 0.000001000.00000 83 D9 0.11897 0.12841 0.000001000.00000 84 D10 -0.02194 0.00459 0.000001000.00000 85 D11 -0.01770 -0.03723 0.000001000.00000 86 D12 -0.06349 -0.11107 0.000001000.00000 87 D13 0.07742 0.01274 0.000001000.00000 88 D14 -0.07319 -0.05456 0.000001000.00000 89 D15 -0.11897 -0.12840 0.000001000.00000 90 D16 0.02194 -0.00459 0.000001000.00000 91 D17 -0.04123 -0.00450 0.000001000.00000 92 D18 0.00716 -0.00522 0.000001000.00000 93 D19 0.00214 -0.00387 0.000001000.00000 94 D20 -0.03394 0.01336 0.000001000.00000 95 D21 0.01444 0.01264 0.000001000.00000 96 D22 0.00942 0.01399 0.000001000.00000 97 D23 0.10837 -0.00291 0.000001000.00000 98 D24 0.15675 -0.00363 0.000001000.00000 99 D25 0.15173 -0.00227 0.000001000.00000 100 D26 -0.04011 -0.10399 0.000001000.00000 101 D27 -0.00756 -0.07836 0.000001000.00000 102 D28 -0.02659 -0.08466 0.000001000.00000 103 D29 0.03026 -0.04642 0.000001000.00000 104 D30 0.06282 -0.02079 0.000001000.00000 105 D31 0.04378 -0.02709 0.000001000.00000 106 D32 0.00656 0.01680 0.000001000.00000 107 D33 0.03912 0.04243 0.000001000.00000 108 D34 0.02008 0.03613 0.000001000.00000 109 D35 0.04123 0.00450 0.000001000.00000 110 D36 -0.00716 0.00522 0.000001000.00000 111 D37 -0.00214 0.00386 0.000001000.00000 112 D38 0.03394 -0.01336 0.000001000.00000 113 D39 -0.01444 -0.01264 0.000001000.00000 114 D40 -0.00942 -0.01399 0.000001000.00000 115 D41 -0.10837 0.00290 0.000001000.00000 116 D42 -0.15675 0.00363 0.000001000.00000 117 D43 -0.15173 0.00227 0.000001000.00000 118 D44 0.04011 0.10399 0.000001000.00000 119 D45 0.00756 0.07836 0.000001000.00000 120 D46 0.02660 0.08465 0.000001000.00000 121 D47 -0.03026 0.04642 0.000001000.00000 122 D48 -0.06281 0.02079 0.000001000.00000 123 D49 -0.04378 0.02709 0.000001000.00000 124 D50 -0.00656 -0.01680 0.000001000.00000 125 D51 -0.03911 -0.04243 0.000001000.00000 126 D52 -0.02008 -0.03614 0.000001000.00000 127 D53 0.00000 0.00000 0.000001000.00000 128 D54 0.06575 0.05031 0.000001000.00000 129 D55 -0.03824 -0.05508 0.000001000.00000 130 D56 -0.06575 -0.05031 0.000001000.00000 131 D57 0.00000 0.00000 0.000001000.00000 132 D58 -0.10399 -0.10539 0.000001000.00000 133 D59 0.03824 0.05508 0.000001000.00000 134 D60 0.10399 0.10539 0.000001000.00000 135 D61 0.00000 0.00000 0.000001000.00000 136 D62 -0.03569 -0.04933 0.000001000.00000 137 D63 0.10402 -0.07251 0.000001000.00000 138 D64 -0.02502 -0.01754 0.000001000.00000 139 D65 0.11470 -0.04072 0.000001000.00000 140 D66 -0.13114 -0.11733 0.000001000.00000 141 D67 0.00858 -0.14052 0.000001000.00000 142 D68 0.03570 0.04932 0.000001000.00000 143 D69 -0.10402 0.07251 0.000001000.00000 144 D70 0.02502 0.01754 0.000001000.00000 145 D71 -0.11470 0.04072 0.000001000.00000 146 D72 0.13114 0.11733 0.000001000.00000 147 D73 -0.00858 0.14051 0.000001000.00000 148 D74 0.00000 0.00000 0.000001000.00000 149 D75 0.03858 -0.03585 0.000001000.00000 150 D76 0.04495 -0.02967 0.000001000.00000 151 D77 -0.03858 0.03586 0.000001000.00000 152 D78 0.00000 0.00000 0.000001000.00000 153 D79 0.00637 0.00619 0.000001000.00000 154 D80 -0.04495 0.02967 0.000001000.00000 155 D81 -0.00637 -0.00618 0.000001000.00000 156 D82 0.00000 0.00000 0.000001000.00000 157 D83 0.04014 0.02955 0.000001000.00000 158 D84 -0.06240 0.04623 0.000001000.00000 159 D85 -0.04014 -0.02955 0.000001000.00000 160 D86 0.06240 -0.04623 0.000001000.00000 RFO step: Lambda0=1.187043643D-02 Lambda=-1.86520743D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.907 Iteration 1 RMS(Cart)= 0.05172082 RMS(Int)= 0.00282666 Iteration 2 RMS(Cart)= 0.00266011 RMS(Int)= 0.00111858 Iteration 3 RMS(Cart)= 0.00000600 RMS(Int)= 0.00111857 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59092 0.00650 0.00000 0.04099 0.04139 2.63230 R2 2.68585 -0.00100 0.00000 -0.04048 -0.04029 2.64556 R3 2.05513 -0.00020 0.00000 -0.00051 -0.00051 2.05462 R4 2.68585 -0.00100 0.00000 -0.04048 -0.04029 2.64556 R5 2.05513 -0.00020 0.00000 -0.00051 -0.00051 2.05462 R6 4.15285 -0.02273 0.00000 0.11451 0.11429 4.26714 R7 2.87480 0.00000 0.00000 -0.00808 -0.00794 2.86686 R8 2.08215 -0.00893 0.00000 -0.02339 -0.02339 2.05876 R9 4.15284 -0.02273 0.00000 0.11451 0.11429 4.26713 R10 2.87481 0.00000 0.00000 -0.00808 -0.00794 2.86686 R11 2.08215 -0.00893 0.00000 -0.02339 -0.02339 2.05876 R12 2.70163 0.00455 0.00000 -0.04196 -0.04126 2.66037 R13 2.80456 -0.00005 0.00000 -0.00540 -0.00497 2.79959 R14 2.05378 -0.00138 0.00000 -0.00783 -0.00783 2.04595 R15 2.80456 -0.00005 0.00000 -0.00540 -0.00497 2.79959 R16 2.05378 -0.00138 0.00000 -0.00783 -0.00783 2.04595 R17 2.94207 0.00055 0.00000 -0.00107 -0.00071 2.94135 R18 2.06923 -0.00100 0.00000 -0.00201 -0.00201 2.06722 R19 2.07811 -0.00117 0.00000 -0.00257 -0.00257 2.07554 R20 2.06923 -0.00100 0.00000 -0.00201 -0.00201 2.06722 R21 2.07811 -0.00117 0.00000 -0.00257 -0.00257 2.07554 R22 2.66598 -0.00369 0.00000 -0.01877 -0.01996 2.64601 R23 2.27317 -0.00367 0.00000 -0.00151 -0.00151 2.27167 R24 2.66598 -0.00369 0.00000 -0.01877 -0.01996 2.64601 R25 2.27317 -0.00367 0.00000 -0.00151 -0.00151 2.27167 A1 2.05880 -0.00056 0.00000 0.00826 0.00784 2.06664 A2 2.12041 0.00026 0.00000 -0.01341 -0.01510 2.10531 A3 2.10287 0.00019 0.00000 0.00098 -0.00079 2.10208 A4 2.05880 -0.00056 0.00000 0.00826 0.00784 2.06664 A5 2.12041 0.00026 0.00000 -0.01341 -0.01510 2.10531 A6 2.10287 0.00019 0.00000 0.00098 -0.00079 2.10208 A7 1.73836 -0.00223 0.00000 -0.05210 -0.05137 1.68699 A8 2.05047 0.00027 0.00000 0.02803 0.02606 2.07653 A9 2.06430 0.00020 0.00000 0.01545 0.01269 2.07699 A10 1.73238 0.00067 0.00000 -0.01551 -0.01480 1.71758 A11 1.79700 0.00009 0.00000 -0.03277 -0.03278 1.76422 A12 1.99511 0.00047 0.00000 0.01822 0.01701 2.01212 A13 1.73836 -0.00223 0.00000 -0.05210 -0.05137 1.68700 A14 2.05047 0.00027 0.00000 0.02803 0.02606 2.07653 A15 2.06430 0.00020 0.00000 0.01545 0.01269 2.07699 A16 1.73238 0.00067 0.00000 -0.01551 -0.01480 1.71758 A17 1.79700 0.00009 0.00000 -0.03277 -0.03278 1.76422 A18 1.99511 0.00047 0.00000 0.01822 0.01701 2.01212 A19 1.86492 0.00145 0.00000 0.00224 0.00186 1.86678 A20 1.85132 -0.00173 0.00000 -0.06755 -0.06774 1.78358 A21 1.75365 -0.00253 0.00000 -0.07349 -0.07187 1.68178 A22 1.87090 -0.00150 0.00000 0.00082 -0.00027 1.87063 A23 2.06711 0.00289 0.00000 0.07407 0.07193 2.13904 A24 2.03298 0.00094 0.00000 0.03654 0.02967 2.06265 A25 1.86492 0.00145 0.00000 0.00224 0.00186 1.86678 A26 1.85132 -0.00173 0.00000 -0.06755 -0.06774 1.78358 A27 1.75365 -0.00253 0.00000 -0.07349 -0.07187 1.68178 A28 1.87090 -0.00150 0.00000 0.00082 -0.00027 1.87063 A29 2.06711 0.00289 0.00000 0.07407 0.07193 2.13904 A30 2.03298 0.00094 0.00000 0.03654 0.02967 2.06265 A31 1.95732 0.00045 0.00000 0.00927 0.00884 1.96616 A32 1.95109 -0.00277 0.00000 -0.01368 -0.01369 1.93740 A33 1.84125 0.00220 0.00000 0.00966 0.00980 1.85106 A34 1.92092 0.00151 0.00000 0.01940 0.01976 1.94067 A35 1.92738 -0.00076 0.00000 -0.01311 -0.01319 1.91419 A36 1.86204 -0.00069 0.00000 -0.01374 -0.01373 1.84831 A37 1.95732 0.00045 0.00000 0.00927 0.00884 1.96616 A38 1.95109 -0.00277 0.00000 -0.01368 -0.01369 1.93740 A39 1.84125 0.00220 0.00000 0.00966 0.00980 1.85106 A40 1.92092 0.00151 0.00000 0.01940 0.01976 1.94067 A41 1.92738 -0.00076 0.00000 -0.01311 -0.01319 1.91419 A42 1.86204 -0.00069 0.00000 -0.01374 -0.01373 1.84831 A43 1.88382 0.00075 0.00000 0.00422 0.00375 1.88757 A44 2.31664 -0.00869 0.00000 -0.03242 -0.03298 2.28366 A45 2.08155 0.00811 0.00000 0.03096 0.03037 2.11192 A46 1.88382 0.00075 0.00000 0.00422 0.00375 1.88757 A47 2.31664 -0.00869 0.00000 -0.03242 -0.03298 2.28366 A48 2.08155 0.00811 0.00000 0.03096 0.03037 2.11192 A49 1.91473 0.00162 0.00000 -0.00656 -0.00850 1.90622 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.09127 0.00246 0.00000 0.09457 0.09399 -2.99728 D3 3.09127 -0.00246 0.00000 -0.09457 -0.09399 2.99728 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.13441 -0.00004 0.00000 0.02833 0.02813 1.16254 D6 -0.71177 0.00040 0.00000 0.06812 0.06840 -0.64337 D7 3.06200 -0.00128 0.00000 -0.03823 -0.03863 3.02337 D8 -1.95739 0.00239 0.00000 0.12234 0.12237 -1.83501 D9 2.47962 0.00283 0.00000 0.16213 0.16264 2.64226 D10 -0.02980 0.00115 0.00000 0.05579 0.05561 0.02581 D11 -1.13441 0.00004 0.00000 -0.02833 -0.02813 -1.16254 D12 0.71177 -0.00040 0.00000 -0.06812 -0.06840 0.64337 D13 -3.06200 0.00128 0.00000 0.03823 0.03863 -3.02337 D14 1.95739 -0.00239 0.00000 -0.12234 -0.12237 1.83501 D15 -2.47962 -0.00283 0.00000 -0.16213 -0.16264 -2.64226 D16 0.02980 -0.00115 0.00000 -0.05579 -0.05561 -0.02581 D17 -0.99071 -0.00109 0.00000 -0.01451 -0.01395 -1.00466 D18 -2.98257 0.00076 0.00000 0.01468 0.01536 -2.96721 D19 1.17689 0.00155 0.00000 0.03397 0.03285 1.20974 D20 1.10575 -0.00126 0.00000 -0.00439 -0.00409 1.10166 D21 -0.88610 0.00060 0.00000 0.02480 0.02522 -0.86088 D22 -3.00983 0.00138 0.00000 0.04409 0.04270 -2.96712 D23 -3.12238 -0.00049 0.00000 -0.00025 -0.00025 -3.12264 D24 1.16895 0.00136 0.00000 0.02894 0.02906 1.19801 D25 -0.95478 0.00214 0.00000 0.04823 0.04654 -0.90824 D26 0.67243 0.00001 0.00000 -0.06336 -0.06378 0.60865 D27 2.83945 0.00022 0.00000 -0.04115 -0.04147 2.79798 D28 -1.42652 -0.00071 0.00000 -0.05871 -0.05895 -1.48548 D29 -1.17724 0.00214 0.00000 -0.00215 -0.00245 -1.17970 D30 0.98978 0.00235 0.00000 0.02006 0.01986 1.00964 D31 3.00699 0.00142 0.00000 0.00250 0.00237 3.00936 D32 -3.07693 0.00153 0.00000 0.03769 0.03770 -3.03923 D33 -0.90991 0.00174 0.00000 0.05990 0.06001 -0.84990 D34 1.10731 0.00081 0.00000 0.04234 0.04253 1.14983 D35 0.99071 0.00109 0.00000 0.01451 0.01395 1.00466 D36 2.98257 -0.00076 0.00000 -0.01468 -0.01536 2.96721 D37 -1.17689 -0.00155 0.00000 -0.03397 -0.03285 -1.20974 D38 -1.10575 0.00126 0.00000 0.00439 0.00409 -1.10166 D39 0.88610 -0.00060 0.00000 -0.02480 -0.02522 0.86088 D40 3.00983 -0.00138 0.00000 -0.04409 -0.04271 2.96712 D41 3.12238 0.00049 0.00000 0.00025 0.00025 3.12264 D42 -1.16895 -0.00136 0.00000 -0.02894 -0.02906 -1.19801 D43 0.95478 -0.00214 0.00000 -0.04823 -0.04655 0.90824 D44 -0.67242 -0.00001 0.00000 0.06336 0.06378 -0.60865 D45 -2.83945 -0.00022 0.00000 0.04115 0.04147 -2.79798 D46 1.42652 0.00071 0.00000 0.05871 0.05895 1.48548 D47 1.17725 -0.00214 0.00000 0.00215 0.00245 1.17970 D48 -0.98978 -0.00235 0.00000 -0.02006 -0.01986 -1.00963 D49 -3.00699 -0.00142 0.00000 -0.00250 -0.00237 -3.00936 D50 3.07693 -0.00153 0.00000 -0.03769 -0.03770 3.03923 D51 0.90991 -0.00174 0.00000 -0.05990 -0.06001 0.84990 D52 -1.10730 -0.00081 0.00000 -0.04234 -0.04253 -1.14983 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.97856 0.00200 0.00000 0.07591 0.07635 -1.90220 D55 1.96070 -0.00058 0.00000 -0.05051 -0.05139 1.90931 D56 1.97855 -0.00200 0.00000 -0.07590 -0.07635 1.90220 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.34394 -0.00258 0.00000 -0.12642 -0.12774 -2.47168 D59 -1.96070 0.00058 0.00000 0.05052 0.05139 -1.90931 D60 2.34393 0.00258 0.00000 0.12642 0.12774 2.47168 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.00749 -0.00169 0.00000 -0.08489 -0.08486 1.92263 D63 -1.18846 0.00251 0.00000 -0.02034 -0.02051 -1.20897 D64 0.01974 -0.00186 0.00000 -0.05633 -0.05678 -0.03704 D65 3.10698 0.00234 0.00000 0.00822 0.00757 3.11455 D66 -2.34205 -0.00543 0.00000 -0.19998 -0.20091 -2.54296 D67 0.74518 -0.00123 0.00000 -0.13543 -0.13656 0.60863 D68 -2.00749 0.00169 0.00000 0.08489 0.08486 -1.92263 D69 1.18847 -0.00251 0.00000 0.02034 0.02051 1.20897 D70 -0.01974 0.00186 0.00000 0.05633 0.05678 0.03704 D71 -3.10697 -0.00234 0.00000 -0.00822 -0.00757 -3.11454 D72 2.34205 0.00543 0.00000 0.19998 0.20090 2.54296 D73 -0.74518 0.00123 0.00000 0.13543 0.13655 -0.60863 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.18373 0.00215 0.00000 -0.00358 -0.00383 -2.18756 D76 2.04814 0.00254 0.00000 0.00938 0.00915 2.05730 D77 2.18372 -0.00215 0.00000 0.00358 0.00383 2.18755 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.05132 0.00039 0.00000 0.01296 0.01298 -2.03833 D80 -2.04815 -0.00254 0.00000 -0.00938 -0.00915 -2.05730 D81 2.05131 -0.00039 0.00000 -0.01296 -0.01298 2.03833 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -0.03276 0.00303 0.00000 0.09367 0.09389 0.06112 D84 -3.12859 0.00008 0.00000 0.04151 0.03931 -3.08929 D85 0.03276 -0.00303 0.00000 -0.09367 -0.09389 -0.06112 D86 3.12859 -0.00008 0.00000 -0.04151 -0.03931 3.08929 Item Value Threshold Converged? Maximum Force 0.022726 0.000450 NO RMS Force 0.003510 0.000300 NO Maximum Displacement 0.224582 0.001800 NO RMS Displacement 0.051822 0.001200 NO Predicted change in Energy=-4.878550D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732084 2.426630 0.696477 2 6 0 0.732084 2.426629 -0.696477 3 6 0 -0.081933 1.502698 1.362544 4 6 0 -0.081932 1.502696 -1.362543 5 6 0 1.030354 -0.348763 0.703903 6 6 0 1.030354 -0.348762 -0.703904 7 6 0 -1.440621 1.164916 -0.778248 8 1 0 -0.007149 1.417566 -2.446082 9 6 0 -1.440622 1.164918 0.778249 10 1 0 -1.812386 0.215137 -1.173703 11 1 0 -2.130431 1.935461 -1.148038 12 1 0 -1.812388 0.215141 1.173706 13 1 0 -2.130431 1.935465 1.148036 14 1 0 -0.007150 1.417569 2.446083 15 6 0 0.120259 -1.432753 1.141479 16 1 0 1.924238 -0.165264 1.286543 17 6 0 0.120259 -1.432752 -1.141480 18 1 0 1.924239 -0.165263 -1.286543 19 8 0 -0.437943 -2.020987 -0.000001 20 1 0 1.445109 3.032391 1.250356 21 1 0 1.445109 3.032390 -1.250356 22 8 0 -0.171220 -1.818175 -2.242193 23 8 0 -0.171222 -1.818176 2.242191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392954 0.000000 3 C 1.399971 2.399133 0.000000 4 C 2.399134 1.399971 2.725087 0.000000 5 C 2.791383 3.122952 2.258074 2.989194 0.000000 6 C 3.122952 2.791382 2.989196 2.258070 1.407807 7 C 2.913312 2.513813 2.557952 1.517080 3.254798 8 H 3.382359 2.150765 3.810312 1.089448 3.757491 9 C 2.513812 2.913311 1.517079 2.557952 2.898702 10 H 3.855204 3.404815 3.329388 2.165164 3.453195 11 H 3.440564 2.939243 3.269044 2.104672 4.317166 12 H 3.404815 3.855204 2.165164 3.329389 2.935963 13 H 2.939242 3.440562 2.104672 3.269043 3.924986 14 H 2.150765 3.382359 1.089448 3.810311 2.689151 15 C 3.932835 4.318245 2.950699 3.863660 1.481479 16 H 2.913301 3.474408 2.610096 3.718127 1.082668 17 C 4.318246 3.932833 3.863663 2.950696 2.325671 18 H 3.474408 2.913300 3.718129 2.610093 2.189653 19 O 4.651380 4.651379 3.794684 3.794681 2.334033 20 H 1.087259 2.159979 2.164349 3.391027 3.450048 21 H 2.159979 1.087259 3.391027 2.164349 3.927256 22 O 5.241193 4.606903 4.902071 3.436559 3.504630 23 O 4.606904 5.241193 3.436562 4.902068 2.443213 6 7 8 9 10 6 C 0.000000 7 C 2.898700 0.000000 8 H 2.689147 2.213672 0.000000 9 C 3.254800 1.556497 3.537652 0.000000 10 H 2.935960 1.093926 2.514690 2.202364 0.000000 11 H 3.924983 1.098327 2.541941 2.186356 1.749664 12 H 3.453199 2.202364 4.219902 1.093926 2.347408 13 H 4.317167 2.186356 4.206451 1.098327 2.907086 14 H 3.757493 3.537652 4.892165 2.213672 4.219901 15 C 2.325671 3.587420 4.583792 3.052241 3.436673 16 H 2.189653 4.165936 4.490891 3.653769 4.489975 17 C 1.481479 3.052239 3.137281 3.587422 2.540018 18 H 1.082668 3.653768 2.753205 4.165937 3.757632 19 O 2.334033 3.429433 4.241762 3.429435 2.875225 20 H 3.927257 3.991257 4.287233 3.469551 4.942090 21 H 3.450046 3.469551 2.479208 3.991257 4.307443 22 O 2.443213 3.557153 3.246307 4.430947 2.823022 23 O 3.504630 4.430944 5.698847 3.557155 4.300711 11 12 13 14 15 11 H 0.000000 12 H 2.907085 0.000000 13 H 2.296073 1.749665 0.000000 14 H 4.206452 2.514689 2.541941 0.000000 15 C 4.653209 2.540023 4.050992 3.137285 0.000000 16 H 5.174996 3.757634 4.568653 2.753208 2.209506 17 C 4.050989 3.436679 4.653211 4.583795 2.282960 18 H 4.568652 4.489979 5.174996 4.490893 3.279659 19 O 4.453761 2.875231 4.453764 4.241766 1.400209 20 H 4.442976 4.307443 3.741417 2.479208 4.658819 21 H 3.741419 4.942090 4.442974 4.287233 5.235800 22 O 4.373267 4.300716 5.424202 5.698849 3.418003 23 O 5.424200 2.823024 4.373271 3.246312 1.202114 16 17 18 19 20 16 H 0.000000 17 C 3.279660 0.000000 18 H 2.573087 2.209505 0.000000 19 O 3.267844 1.400209 3.267844 0.000000 20 H 3.233554 5.235801 4.109795 5.535875 0.000000 21 H 4.109795 4.658817 3.233552 5.535873 2.500711 22 O 4.424369 1.202114 2.834842 2.267090 6.191801 23 O 2.834843 3.418003 4.424369 2.267090 5.208096 21 22 23 21 H 0.000000 22 O 5.208093 0.000000 23 O 6.191801 4.484383 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.367289 0.696475 -0.703858 2 6 0 -2.367287 -0.696479 -0.703858 3 6 0 -1.422604 1.362543 0.085979 4 6 0 -1.422599 -1.362544 0.085979 5 6 0 0.399456 0.703903 -1.073844 6 6 0 0.399456 -0.703904 -1.073843 7 6 0 -1.049775 -0.778248 1.435472 8 1 0 -1.339432 -2.446083 0.009019 9 6 0 -1.049779 0.778249 1.435472 10 1 0 -0.090694 -1.173702 1.782536 11 1 0 -1.802213 -1.148038 2.144990 12 1 0 -0.090700 1.173707 1.782537 13 1 0 -1.802219 1.148035 2.144989 14 1 0 -1.339439 2.446082 0.009018 15 6 0 1.506633 1.141481 -0.192103 16 1 0 0.192888 1.286543 -1.962681 17 6 0 1.506634 -1.141479 -0.192102 18 1 0 0.192890 -1.286544 -1.962680 19 8 0 2.109115 0.000001 0.350691 20 1 0 -2.991298 1.250353 -1.400970 21 1 0 -2.991295 -1.250359 -1.400969 22 8 0 1.899471 -2.242191 0.089307 23 8 0 1.899469 2.242193 0.089306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2078815 0.8400831 0.6474310 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.6104515628 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.96D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 -0.002728 0.000000 Ang= -0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677321250 A.U. after 14 cycles NFock= 14 Conv=0.63D-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 -0.002615292 0.003455941 -0.000321109 2 6 -0.002615248 0.003455935 0.000321083 3 6 0.003364528 -0.008915296 0.000850512 4 6 0.003364527 -0.008915283 -0.000850507 5 6 0.000447866 0.004386463 0.003084929 6 6 0.000447869 0.004386431 -0.003084941 7 6 0.000257187 0.000647860 0.000882926 8 1 0.000953717 -0.000975568 0.001262430 9 6 0.000257159 0.000647848 -0.000882910 10 1 0.000070340 0.000791461 -0.001016821 11 1 -0.000582342 -0.000592684 0.000499919 12 1 0.000070371 0.000791446 0.001016814 13 1 -0.000582361 -0.000592704 -0.000499918 14 1 0.000953738 -0.000975564 -0.001262430 15 6 -0.000901487 -0.002263090 0.000116842 16 1 -0.002837785 0.002972908 0.003041958 17 6 -0.000901456 -0.002263097 -0.000116850 18 1 -0.002837771 0.002972917 -0.003041939 19 8 -0.002819933 0.003671634 0.000000011 20 1 0.002152087 -0.002160068 -0.000286542 21 1 0.002152073 -0.002160054 0.000286544 22 8 0.001101105 0.000816281 -0.000196597 23 8 0.001101108 0.000816282 0.000196598 ------------------------------------------------------------------- Cartesian Forces: Max 0.008915296 RMS 0.002412541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008759585 RMS 0.001293381 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03952 0.00031 0.00317 0.00875 0.01348 Eigenvalues --- 0.01406 0.01812 0.02004 0.02097 0.02412 Eigenvalues --- 0.02644 0.02850 0.03235 0.03637 0.03644 Eigenvalues --- 0.03880 0.03950 0.04027 0.04132 0.04251 Eigenvalues --- 0.04409 0.04649 0.05006 0.05850 0.06935 Eigenvalues --- 0.07139 0.07358 0.07490 0.07954 0.08292 Eigenvalues --- 0.09671 0.10729 0.10735 0.11096 0.11128 Eigenvalues --- 0.12382 0.15516 0.16278 0.17959 0.20127 Eigenvalues --- 0.21036 0.21199 0.22068 0.23526 0.23963 Eigenvalues --- 0.24208 0.24324 0.27109 0.28467 0.28661 Eigenvalues --- 0.28945 0.28980 0.29177 0.29389 0.29448 Eigenvalues --- 0.30445 0.30568 0.34668 0.34781 0.36988 Eigenvalues --- 0.74366 0.76464 1.022171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D67 D73 D9 1 0.57067 0.57067 -0.15129 0.15129 0.12524 D15 D66 D72 D6 D12 1 -0.12524 -0.11736 0.11736 0.11233 -0.11233 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.31248 0.08716 -0.00861 -0.03952 2 R2 -0.06458 -0.07499 0.00000 0.00031 3 R3 -0.00365 0.00078 0.00000 0.00317 4 R4 -0.06458 -0.07499 0.00068 0.00875 5 R5 -0.00365 0.00078 0.00000 0.01348 6 R6 -0.23639 0.57067 0.00000 0.01406 7 R7 -0.02810 -0.01228 0.00495 0.01812 8 R8 -0.18336 0.06161 0.00000 0.02004 9 R9 -0.23640 0.57067 0.00319 0.02097 10 R10 -0.02810 -0.01228 -0.00416 0.02412 11 R11 -0.18336 0.06161 0.00000 0.02644 12 R12 0.07550 -0.08199 0.00000 0.02850 13 R13 -0.01770 -0.01602 -0.00694 0.03235 14 R14 -0.02375 -0.00036 0.00000 0.03637 15 R15 -0.01770 -0.01602 0.00048 0.03644 16 R16 -0.02375 -0.00036 0.00000 0.03880 17 R17 0.02858 0.01279 0.00626 0.03950 18 R18 -0.01656 0.00153 0.00000 0.04027 19 R19 -0.01289 0.00520 0.00000 0.04132 20 R20 -0.01655 0.00153 -0.00379 0.04251 21 R21 -0.01289 0.00519 0.00184 0.04409 22 R22 -0.10327 0.03947 0.00000 0.04649 23 R23 -0.05501 0.01663 -0.00003 0.05006 24 R24 -0.10327 0.03947 0.00000 0.05850 25 R25 -0.05501 0.01663 -0.00177 0.06935 26 A1 -0.02066 0.01491 0.00000 0.07139 27 A2 0.01238 -0.01334 0.00000 0.07358 28 A3 -0.00134 -0.00308 -0.00335 0.07490 29 A4 -0.02066 0.01491 0.00000 0.07954 30 A5 0.01238 -0.01334 0.00088 0.08292 31 A6 -0.00134 -0.00308 -0.00157 0.09671 32 A7 -0.06115 -0.03148 0.00095 0.10729 33 A8 0.01855 0.03468 0.00000 0.10735 34 A9 -0.11039 0.01686 0.00000 0.11096 35 A10 -0.00484 -0.05408 -0.00013 0.11128 36 A11 -0.01223 -0.03357 0.00000 0.12382 37 A12 0.13170 0.00897 -0.00022 0.15516 38 A13 -0.06115 -0.03148 0.00000 0.16278 39 A14 0.01855 0.03468 0.00000 0.17959 40 A15 -0.11039 0.01686 0.00026 0.20127 41 A16 -0.00484 -0.05408 0.00000 0.21036 42 A17 -0.01223 -0.03357 -0.00051 0.21199 43 A18 0.13170 0.00897 0.00000 0.22068 44 A19 0.02662 -0.02030 0.00000 0.23526 45 A20 -0.06140 -0.04404 0.00000 0.23963 46 A21 -0.07160 -0.04742 0.00119 0.24208 47 A22 -0.03242 0.02712 0.00103 0.24324 48 A23 0.06579 0.02406 0.00110 0.27109 49 A24 0.03897 0.02371 0.00000 0.28467 50 A25 0.02662 -0.02030 -0.00089 0.28661 51 A26 -0.06140 -0.04404 -0.00022 0.28945 52 A27 -0.07160 -0.04742 0.00000 0.28980 53 A28 -0.03242 0.02712 0.00043 0.29177 54 A29 0.06579 0.02406 0.00057 0.29389 55 A30 0.03897 0.02371 0.00000 0.29448 56 A31 0.02796 0.01547 0.00021 0.30445 57 A32 -0.07740 0.01897 0.00000 0.30568 58 A33 0.05019 -0.02672 0.00019 0.34668 59 A34 0.05331 -0.00186 0.00000 0.34781 60 A35 -0.04877 -0.00808 0.00299 0.36988 61 A36 -0.00845 -0.00042 0.00000 0.74366 62 A37 0.02796 0.01547 0.00059 0.76464 63 A38 -0.07740 0.01896 0.00159 1.02217 64 A39 0.05019 -0.02672 0.000001000.00000 65 A40 0.05331 -0.00186 0.000001000.00000 66 A41 -0.04877 -0.00808 0.000001000.00000 67 A42 -0.00845 -0.00042 0.000001000.00000 68 A43 0.01030 -0.02428 0.000001000.00000 69 A44 -0.21127 0.05495 0.000001000.00000 70 A45 0.19974 -0.03038 0.000001000.00000 71 A46 0.01030 -0.02428 0.000001000.00000 72 A47 -0.21127 0.05495 0.000001000.00000 73 A48 0.19974 -0.03038 0.000001000.00000 74 A49 0.03915 -0.00699 0.000001000.00000 75 D1 0.00000 0.00000 0.000001000.00000 76 D2 0.07558 0.01205 0.000001000.00000 77 D3 -0.07558 -0.01205 0.000001000.00000 78 D4 0.00000 0.00000 0.000001000.00000 79 D5 0.01484 0.03898 0.000001000.00000 80 D6 0.05235 0.11233 0.000001000.00000 81 D7 -0.06880 -0.01506 0.000001000.00000 82 D8 0.08909 0.05189 0.000001000.00000 83 D9 0.12660 0.12524 0.000001000.00000 84 D10 0.00546 -0.00216 0.000001000.00000 85 D11 -0.01484 -0.03898 0.000001000.00000 86 D12 -0.05234 -0.11233 0.000001000.00000 87 D13 0.06880 0.01506 0.000001000.00000 88 D14 -0.08910 -0.05188 0.000001000.00000 89 D15 -0.12661 -0.12524 0.000001000.00000 90 D16 -0.00547 0.00216 0.000001000.00000 91 D17 -0.04045 -0.00410 0.000001000.00000 92 D18 0.01155 -0.00832 0.000001000.00000 93 D19 0.00899 -0.00694 0.000001000.00000 94 D20 -0.03708 0.01213 0.000001000.00000 95 D21 0.01493 0.00791 0.000001000.00000 96 D22 0.01236 0.00929 0.000001000.00000 97 D23 0.09703 -0.00376 0.000001000.00000 98 D24 0.14904 -0.00798 0.000001000.00000 99 D25 0.14647 -0.00660 0.000001000.00000 100 D26 -0.03273 -0.10553 0.000001000.00000 101 D27 -0.00124 -0.08121 0.000001000.00000 102 D28 -0.02149 -0.08718 0.000001000.00000 103 D29 0.03697 -0.04559 0.000001000.00000 104 D30 0.06846 -0.02127 0.000001000.00000 105 D31 0.04821 -0.02723 0.000001000.00000 106 D32 0.01477 0.01922 0.000001000.00000 107 D33 0.04626 0.04353 0.000001000.00000 108 D34 0.02601 0.03757 0.000001000.00000 109 D35 0.04045 0.00410 0.000001000.00000 110 D36 -0.01155 0.00832 0.000001000.00000 111 D37 -0.00898 0.00694 0.000001000.00000 112 D38 0.03708 -0.01213 0.000001000.00000 113 D39 -0.01493 -0.00791 0.000001000.00000 114 D40 -0.01236 -0.00929 0.000001000.00000 115 D41 -0.09703 0.00375 0.000001000.00000 116 D42 -0.14904 0.00798 0.000001000.00000 117 D43 -0.14647 0.00660 0.000001000.00000 118 D44 0.03273 0.10553 0.000001000.00000 119 D45 0.00124 0.08121 0.000001000.00000 120 D46 0.02149 0.08717 0.000001000.00000 121 D47 -0.03697 0.04558 0.000001000.00000 122 D48 -0.06846 0.02127 0.000001000.00000 123 D49 -0.04820 0.02723 0.000001000.00000 124 D50 -0.01477 -0.01922 0.000001000.00000 125 D51 -0.04626 -0.04354 0.000001000.00000 126 D52 -0.02600 -0.03758 0.000001000.00000 127 D53 0.00000 0.00000 0.000001000.00000 128 D54 0.07186 0.04695 0.000001000.00000 129 D55 -0.03664 -0.06470 0.000001000.00000 130 D56 -0.07186 -0.04695 0.000001000.00000 131 D57 0.00000 0.00000 0.000001000.00000 132 D58 -0.10850 -0.11165 0.000001000.00000 133 D59 0.03664 0.06471 0.000001000.00000 134 D60 0.10850 0.11166 0.000001000.00000 135 D61 0.00000 0.00000 0.000001000.00000 136 D62 -0.05119 -0.04271 0.000001000.00000 137 D63 0.09439 -0.07664 0.000001000.00000 138 D64 -0.04303 -0.01139 0.000001000.00000 139 D65 0.10255 -0.04532 0.000001000.00000 140 D66 -0.15969 -0.11736 0.000001000.00000 141 D67 -0.01411 -0.15129 0.000001000.00000 142 D68 0.05120 0.04271 0.000001000.00000 143 D69 -0.09439 0.07664 0.000001000.00000 144 D70 0.04303 0.01139 0.000001000.00000 145 D71 -0.10255 0.04532 0.000001000.00000 146 D72 0.15969 0.11736 0.000001000.00000 147 D73 0.01411 0.15129 0.000001000.00000 148 D74 0.00000 0.00000 0.000001000.00000 149 D75 0.03945 -0.03569 0.000001000.00000 150 D76 0.04803 -0.02910 0.000001000.00000 151 D77 -0.03945 0.03569 0.000001000.00000 152 D78 0.00000 0.00000 0.000001000.00000 153 D79 0.00857 0.00659 0.000001000.00000 154 D80 -0.04803 0.02910 0.000001000.00000 155 D81 -0.00858 -0.00659 0.000001000.00000 156 D82 0.00000 0.00000 0.000001000.00000 157 D83 0.07337 0.01800 0.000001000.00000 158 D84 -0.05779 0.04853 0.000001000.00000 159 D85 -0.07337 -0.01800 0.000001000.00000 160 D86 0.05779 -0.04852 0.000001000.00000 RFO step: Lambda0=1.793962024D-03 Lambda=-4.91019827D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03365959 RMS(Int)= 0.00128896 Iteration 2 RMS(Cart)= 0.00111372 RMS(Int)= 0.00051838 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00051838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63230 0.00036 0.00000 0.01948 0.01971 2.65201 R2 2.64556 0.00104 0.00000 -0.00823 -0.00812 2.63744 R3 2.05462 0.00006 0.00000 0.00017 0.00017 2.05479 R4 2.64556 0.00104 0.00000 -0.00823 -0.00812 2.63744 R5 2.05462 0.00006 0.00000 0.00017 0.00017 2.05479 R6 4.26714 -0.00876 0.00000 0.02129 0.02123 4.28837 R7 2.86686 0.00036 0.00000 -0.00404 -0.00405 2.86281 R8 2.05876 -0.00111 0.00000 0.00301 0.00301 2.06177 R9 4.26713 -0.00876 0.00000 0.02129 0.02123 4.28837 R10 2.86686 0.00036 0.00000 -0.00404 -0.00405 2.86281 R11 2.05876 -0.00111 0.00000 0.00301 0.00301 2.06177 R12 2.66037 0.00364 0.00000 -0.01264 -0.01229 2.64808 R13 2.79959 0.00036 0.00000 -0.00068 -0.00052 2.79907 R14 2.04595 -0.00020 0.00000 -0.00246 -0.00246 2.04349 R15 2.79959 0.00036 0.00000 -0.00068 -0.00052 2.79907 R16 2.04595 -0.00020 0.00000 -0.00246 -0.00246 2.04349 R17 2.94135 0.00044 0.00000 0.00092 0.00088 2.94224 R18 2.06722 -0.00034 0.00000 -0.00059 -0.00059 2.06663 R19 2.07554 -0.00022 0.00000 -0.00062 -0.00062 2.07492 R20 2.06722 -0.00034 0.00000 -0.00059 -0.00059 2.06663 R21 2.07554 -0.00022 0.00000 -0.00062 -0.00062 2.07492 R22 2.64601 0.00029 0.00000 -0.00127 -0.00171 2.64430 R23 2.27167 -0.00035 0.00000 0.00119 0.00119 2.27285 R24 2.64601 0.00029 0.00000 -0.00127 -0.00171 2.64430 R25 2.27167 -0.00035 0.00000 0.00119 0.00119 2.27285 A1 2.06664 0.00001 0.00000 0.00060 0.00044 2.06708 A2 2.10531 -0.00015 0.00000 -0.00911 -0.01058 2.09474 A3 2.10208 -0.00005 0.00000 -0.00222 -0.00373 2.09836 A4 2.06664 0.00001 0.00000 0.00060 0.00044 2.06708 A5 2.10531 -0.00015 0.00000 -0.00911 -0.01058 2.09474 A6 2.10208 -0.00005 0.00000 -0.00222 -0.00373 2.09836 A7 1.68699 -0.00110 0.00000 -0.03099 -0.03097 1.65603 A8 2.07653 -0.00026 0.00000 0.00876 0.00872 2.08525 A9 2.07699 0.00027 0.00000 0.00383 0.00273 2.07972 A10 1.71758 0.00100 0.00000 0.01037 0.01044 1.72801 A11 1.76422 -0.00045 0.00000 -0.02586 -0.02589 1.73833 A12 2.01212 0.00028 0.00000 0.01130 0.01116 2.02328 A13 1.68700 -0.00110 0.00000 -0.03099 -0.03097 1.65603 A14 2.07653 -0.00026 0.00000 0.00876 0.00872 2.08525 A15 2.07699 0.00027 0.00000 0.00383 0.00273 2.07972 A16 1.71758 0.00100 0.00000 0.01037 0.01044 1.72802 A17 1.76422 -0.00045 0.00000 -0.02586 -0.02589 1.73833 A18 2.01212 0.00028 0.00000 0.01130 0.01116 2.02327 A19 1.86678 0.00035 0.00000 0.00180 0.00170 1.86848 A20 1.78358 -0.00059 0.00000 -0.03519 -0.03535 1.74823 A21 1.68178 -0.00155 0.00000 -0.05726 -0.05661 1.62517 A22 1.87063 -0.00045 0.00000 0.00129 0.00089 1.87153 A23 2.13904 0.00159 0.00000 0.05095 0.05009 2.18913 A24 2.06265 0.00008 0.00000 0.00891 0.00567 2.06832 A25 1.86678 0.00035 0.00000 0.00180 0.00170 1.86848 A26 1.78358 -0.00059 0.00000 -0.03519 -0.03535 1.74823 A27 1.68178 -0.00155 0.00000 -0.05726 -0.05661 1.62517 A28 1.87063 -0.00045 0.00000 0.00129 0.00089 1.87153 A29 2.13904 0.00159 0.00000 0.05095 0.05009 2.18913 A30 2.06265 0.00008 0.00000 0.00891 0.00567 2.06832 A31 1.96616 0.00012 0.00000 0.00314 0.00308 1.96924 A32 1.93740 -0.00075 0.00000 -0.00244 -0.00246 1.93494 A33 1.85106 0.00071 0.00000 0.00414 0.00416 1.85522 A34 1.94067 0.00033 0.00000 0.00814 0.00816 1.94883 A35 1.91419 -0.00009 0.00000 -0.00591 -0.00589 1.90830 A36 1.84831 -0.00033 0.00000 -0.00818 -0.00817 1.84014 A37 1.96616 0.00012 0.00000 0.00314 0.00308 1.96924 A38 1.93740 -0.00075 0.00000 -0.00244 -0.00246 1.93494 A39 1.85106 0.00071 0.00000 0.00414 0.00416 1.85522 A40 1.94067 0.00033 0.00000 0.00814 0.00816 1.94883 A41 1.91419 -0.00009 0.00000 -0.00591 -0.00589 1.90829 A42 1.84831 -0.00033 0.00000 -0.00818 -0.00817 1.84014 A43 1.88757 0.00009 0.00000 -0.00157 -0.00146 1.88611 A44 2.28366 -0.00154 0.00000 -0.00503 -0.00512 2.27854 A45 2.11192 0.00144 0.00000 0.00649 0.00639 2.11831 A46 1.88757 0.00009 0.00000 -0.00157 -0.00146 1.88611 A47 2.28366 -0.00154 0.00000 -0.00503 -0.00512 2.27854 A48 2.11192 0.00144 0.00000 0.00649 0.00639 2.11831 A49 1.90622 0.00065 0.00000 -0.00265 -0.00328 1.90294 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.99728 0.00153 0.00000 0.08423 0.08396 -2.91332 D3 2.99728 -0.00153 0.00000 -0.08423 -0.08396 2.91332 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.16254 0.00029 0.00000 0.01747 0.01735 1.17989 D6 -0.64337 -0.00017 0.00000 0.02164 0.02163 -0.62174 D7 3.02337 -0.00085 0.00000 -0.03093 -0.03102 2.99235 D8 -1.83501 0.00182 0.00000 0.10213 0.10207 -1.73294 D9 2.64226 0.00137 0.00000 0.10630 0.10635 2.74861 D10 0.02581 0.00069 0.00000 0.05373 0.05370 0.07951 D11 -1.16254 -0.00029 0.00000 -0.01747 -0.01735 -1.17989 D12 0.64337 0.00017 0.00000 -0.02164 -0.02163 0.62174 D13 -3.02337 0.00085 0.00000 0.03093 0.03102 -2.99235 D14 1.83501 -0.00182 0.00000 -0.10213 -0.10207 1.73294 D15 -2.64226 -0.00137 0.00000 -0.10630 -0.10635 -2.74861 D16 -0.02581 -0.00069 0.00000 -0.05373 -0.05370 -0.07952 D17 -1.00466 -0.00036 0.00000 -0.01224 -0.01214 -1.01680 D18 -2.96721 0.00026 0.00000 0.00044 0.00082 -2.96639 D19 1.20974 0.00081 0.00000 0.01828 0.01803 1.22777 D20 1.10166 -0.00067 0.00000 -0.00833 -0.00834 1.09333 D21 -0.86088 -0.00005 0.00000 0.00434 0.00461 -0.85627 D22 -2.96712 0.00050 0.00000 0.02218 0.02183 -2.94529 D23 -3.12264 -0.00020 0.00000 -0.00033 -0.00061 -3.12325 D24 1.19801 0.00042 0.00000 0.01235 0.01234 1.21035 D25 -0.90824 0.00097 0.00000 0.03019 0.02956 -0.87868 D26 0.60865 0.00019 0.00000 -0.01942 -0.01942 0.58923 D27 2.79798 0.00014 0.00000 -0.00811 -0.00812 2.78986 D28 -1.48548 -0.00023 0.00000 -0.01666 -0.01667 -1.50214 D29 -1.17970 0.00095 0.00000 0.00839 0.00839 -1.17131 D30 1.00964 0.00090 0.00000 0.01971 0.01968 1.02932 D31 3.00936 0.00053 0.00000 0.01116 0.01114 3.02050 D32 -3.03923 0.00085 0.00000 0.02910 0.02914 -3.01009 D33 -0.84990 0.00080 0.00000 0.04042 0.04044 -0.80946 D34 1.14983 0.00043 0.00000 0.03187 0.03190 1.18173 D35 1.00466 0.00036 0.00000 0.01224 0.01214 1.01680 D36 2.96721 -0.00026 0.00000 -0.00043 -0.00081 2.96639 D37 -1.20974 -0.00081 0.00000 -0.01827 -0.01803 -1.22777 D38 -1.10166 0.00067 0.00000 0.00834 0.00834 -1.09332 D39 0.86088 0.00005 0.00000 -0.00434 -0.00461 0.85627 D40 2.96712 -0.00050 0.00000 -0.02218 -0.02183 2.94530 D41 3.12264 0.00020 0.00000 0.00033 0.00061 3.12325 D42 -1.19801 -0.00042 0.00000 -0.01235 -0.01234 -1.21034 D43 0.90824 -0.00097 0.00000 -0.03019 -0.02955 0.87868 D44 -0.60865 -0.00019 0.00000 0.01942 0.01942 -0.58922 D45 -2.79798 -0.00014 0.00000 0.00811 0.00813 -2.78986 D46 1.48548 0.00023 0.00000 0.01666 0.01667 1.50214 D47 1.17970 -0.00095 0.00000 -0.00839 -0.00838 1.17132 D48 -1.00963 -0.00090 0.00000 -0.01971 -0.01968 -1.02931 D49 -3.00936 -0.00053 0.00000 -0.01116 -0.01114 -3.02050 D50 3.03923 -0.00085 0.00000 -0.02910 -0.02914 3.01009 D51 0.84990 -0.00080 0.00000 -0.04042 -0.04044 0.80946 D52 -1.14983 -0.00043 0.00000 -0.03187 -0.03190 -1.18172 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.90220 0.00070 0.00000 0.03848 0.03880 -1.86340 D55 1.90931 -0.00088 0.00000 -0.04550 -0.04636 1.86295 D56 1.90220 -0.00070 0.00000 -0.03848 -0.03880 1.86340 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.47168 -0.00159 0.00000 -0.08398 -0.08516 -2.55684 D59 -1.90931 0.00088 0.00000 0.04549 0.04636 -1.86295 D60 2.47168 0.00159 0.00000 0.08397 0.08516 2.55683 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.92263 -0.00062 0.00000 -0.04006 -0.04018 1.88245 D63 -1.20897 0.00054 0.00000 -0.02654 -0.02668 -1.23565 D64 -0.03704 -0.00060 0.00000 -0.02764 -0.02773 -0.06477 D65 3.11455 0.00056 0.00000 -0.01412 -0.01423 3.10031 D66 -2.54296 -0.00279 0.00000 -0.12634 -0.12607 -2.66903 D67 0.60863 -0.00163 0.00000 -0.11282 -0.11258 0.49605 D68 -1.92263 0.00062 0.00000 0.04007 0.04018 -1.88245 D69 1.20897 -0.00054 0.00000 0.02654 0.02668 1.23566 D70 0.03704 0.00060 0.00000 0.02765 0.02774 0.06478 D71 -3.11454 -0.00056 0.00000 0.01412 0.01424 -3.10031 D72 2.54296 0.00279 0.00000 0.12635 0.12608 2.66904 D73 -0.60863 0.00163 0.00000 0.11282 0.11258 -0.49605 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.18756 0.00064 0.00000 -0.00558 -0.00560 -2.19316 D76 2.05730 0.00091 0.00000 0.00323 0.00322 2.06052 D77 2.18755 -0.00064 0.00000 0.00558 0.00560 2.19315 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.03833 0.00027 0.00000 0.00881 0.00882 -2.02951 D80 -2.05730 -0.00091 0.00000 -0.00324 -0.00322 -2.06052 D81 2.03833 -0.00027 0.00000 -0.00882 -0.00882 2.02951 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 0.06112 0.00102 0.00000 0.04552 0.04558 0.10670 D84 -3.08929 -0.00002 0.00000 0.03351 0.03349 -3.05579 D85 -0.06112 -0.00102 0.00000 -0.04552 -0.04558 -0.10671 D86 3.08929 0.00002 0.00000 -0.03351 -0.03349 3.05579 Item Value Threshold Converged? Maximum Force 0.008760 0.000450 NO RMS Force 0.001293 0.000300 NO Maximum Displacement 0.167966 0.001800 NO RMS Displacement 0.033745 0.001200 NO Predicted change in Energy=-1.891873D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725192 2.408218 0.701692 2 6 0 0.725191 2.408217 -0.701693 3 6 0 -0.100339 1.500056 1.366253 4 6 0 -0.100340 1.500053 -1.366251 5 6 0 1.056375 -0.335359 0.700652 6 6 0 1.056376 -0.335358 -0.700652 7 6 0 -1.453034 1.153977 -0.778481 8 1 0 -0.008178 1.390823 -2.447892 9 6 0 -1.453034 1.153980 0.778484 10 1 0 -1.822368 0.207061 -1.182125 11 1 0 -2.151781 1.918936 -1.142060 12 1 0 -1.822369 0.207066 1.182132 13 1 0 -2.151780 1.918942 1.142060 14 1 0 -0.008176 1.390827 2.447894 15 6 0 0.127949 -1.402823 1.139407 16 1 0 1.905554 -0.100167 1.327496 17 6 0 0.127953 -1.402824 -1.139411 18 1 0 1.905556 -0.100163 -1.327494 19 8 0 -0.467080 -1.955754 -0.000003 20 1 0 1.499699 2.943508 1.245686 21 1 0 1.499697 2.943506 -1.245688 22 8 0 -0.156196 -1.787005 -2.243155 23 8 0 -0.156207 -1.787003 2.243151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403385 0.000000 3 C 1.395672 2.404715 0.000000 4 C 2.404716 1.395672 2.732504 0.000000 5 C 2.763494 3.098945 2.269309 2.996467 0.000000 6 C 3.098945 2.763492 2.996470 2.269305 1.401304 7 C 2.916968 2.514693 2.559187 1.514934 3.271557 8 H 3.390104 2.149915 3.816822 1.091042 3.745171 9 C 2.514693 2.916967 1.514934 2.559187 2.919130 10 H 3.857968 3.400876 3.336382 2.161275 3.482273 11 H 3.451926 2.951320 3.267340 2.105739 4.332401 12 H 3.400876 3.857969 2.161275 3.336384 2.968706 13 H 2.951319 3.451923 2.105738 3.267338 3.945753 14 H 2.149915 3.390104 1.091042 3.816822 2.676909 15 C 3.882310 4.274386 2.920665 3.841501 1.481202 16 H 2.841985 3.435528 2.566286 3.720294 1.081367 17 C 4.274388 3.882309 3.841508 2.920662 2.321051 18 H 3.435525 2.841981 3.720294 2.566284 2.211289 19 O 4.578006 4.578004 3.734137 3.734131 2.331846 20 H 1.087348 2.163026 2.158289 3.386134 3.353292 21 H 2.163026 1.087348 3.386134 2.158289 3.838715 22 O 5.200852 4.555528 4.882184 3.402474 3.499086 23 O 4.555528 5.200849 3.402474 4.882176 2.440681 6 7 8 9 10 6 C 0.000000 7 C 2.919129 0.000000 8 H 2.676906 2.220505 0.000000 9 C 3.271560 1.556965 3.543051 0.000000 10 H 2.968703 1.093611 2.508933 2.208404 0.000000 11 H 3.945751 1.097998 2.564983 2.182176 1.743741 12 H 3.482280 2.208404 4.227251 1.093611 2.364257 13 H 4.332403 2.182176 4.214463 1.097998 2.905320 14 H 3.745174 3.543051 4.895786 2.220505 4.227249 15 C 2.321051 3.565814 4.548814 3.027708 3.432925 16 H 2.211290 4.157900 4.487647 3.626901 4.504441 17 C 1.481202 3.027709 3.087899 3.565822 2.529289 18 H 1.081367 3.626901 2.672210 4.157901 3.743385 19 O 2.331847 3.353887 4.171610 3.353892 2.812825 20 H 3.838714 4.002287 4.281010 3.484152 4.941511 21 H 3.353289 3.484153 2.475844 4.002287 4.304450 22 O 2.440681 3.532199 3.187855 4.411517 2.806815 23 O 3.499086 4.411505 5.668013 3.532193 4.299407 11 12 13 14 15 11 H 0.000000 12 H 2.905319 0.000000 13 H 2.284120 1.743741 0.000000 14 H 4.214465 2.508932 2.564984 0.000000 15 C 4.629940 2.529290 4.028807 3.087904 0.000000 16 H 5.161148 3.743386 4.535763 2.672212 2.211825 17 C 4.028807 3.432938 4.629948 4.548821 2.278818 18 H 4.535761 4.504446 5.161148 4.487647 3.307932 19 O 4.376726 2.812836 4.376732 4.171618 1.399302 20 H 4.481561 4.304450 3.793912 2.475845 4.558902 21 H 3.793913 4.941512 4.481557 4.281010 5.144021 22 O 4.350720 4.299424 5.401488 5.668022 3.416147 23 O 5.401477 2.806808 4.350717 3.187857 1.202742 16 17 18 19 20 16 H 0.000000 17 C 3.307931 0.000000 18 H 2.654990 2.211825 0.000000 19 O 3.291633 1.399302 3.291633 0.000000 20 H 3.071704 5.144023 4.006234 5.424272 0.000000 21 H 4.006238 4.558899 3.071699 5.424269 2.491375 22 O 4.454861 1.202742 2.816858 2.270872 6.106697 23 O 2.816859 3.416147 4.454862 2.270872 5.110253 21 22 23 21 H 0.000000 22 O 5.110250 0.000000 23 O 6.106695 4.486306 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336508 0.701684 -0.703101 2 6 0 -2.336503 -0.701701 -0.703096 3 6 0 -1.409015 1.366250 0.100646 4 6 0 -1.409003 -1.366255 0.100655 5 6 0 0.398438 0.700650 -1.099293 6 6 0 0.398441 -0.700653 -1.099289 7 6 0 -1.030928 -0.778479 1.444754 8 1 0 -1.301988 -2.447896 0.005930 9 6 0 -1.030936 0.778485 1.444750 10 1 0 -0.075514 -1.182119 1.791516 11 1 0 -1.779090 -1.142059 2.161458 12 1 0 -0.075526 1.182137 1.791511 13 1 0 -1.779103 1.142061 2.161450 14 1 0 -1.302007 2.447891 0.005914 15 6 0 1.487631 1.139412 -0.196459 16 1 0 0.143160 1.327491 -1.942654 17 6 0 1.487638 -1.139406 -0.196457 18 1 0 0.143164 -1.327499 -1.942648 19 8 0 2.054529 0.000005 0.385284 20 1 0 -2.890027 1.245674 -1.464689 21 1 0 -2.890018 -1.245701 -1.464680 22 8 0 1.878457 -2.243149 0.078499 23 8 0 1.878441 2.243157 0.078496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1981968 0.8566810 0.6591765 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0224960753 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.78D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000025 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679161486 A.U. after 13 cycles NFock= 13 Conv=0.73D-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 -0.001560982 0.000757592 -0.003578559 2 6 -0.001560966 0.000757536 0.003578527 3 6 0.002883817 -0.002794589 0.001389653 4 6 0.002883865 -0.002794481 -0.001389655 5 6 -0.000158392 0.000302347 0.002898694 6 6 -0.000158329 0.000302247 -0.002898637 7 6 -0.000232895 0.000863996 -0.000180152 8 1 -0.000029282 -0.000500745 0.002365088 9 6 -0.000232884 0.000864026 0.000180165 10 1 0.000182283 0.000105287 -0.000168097 11 1 -0.000223660 -0.000050076 0.000175527 12 1 0.000182318 0.000105293 0.000168094 13 1 -0.000223678 -0.000050094 -0.000175519 14 1 -0.000029269 -0.000500737 -0.002365099 15 6 -0.000319724 -0.000177003 0.000607567 16 1 -0.000958982 0.001215826 0.000337905 17 6 -0.000319845 -0.000176876 -0.000607629 18 1 -0.000958925 0.001215727 -0.000337885 19 8 -0.001406476 0.000388551 0.000000010 20 1 0.000374284 -0.000291036 -0.000122331 21 1 0.000374270 -0.000291025 0.000122324 22 8 0.000746722 0.000374123 0.000935348 23 8 0.000746729 0.000374110 -0.000935340 ------------------------------------------------------------------- Cartesian Forces: Max 0.003578559 RMS 0.001263972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003158492 RMS 0.000568292 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03349 0.00031 0.00317 0.00897 0.01345 Eigenvalues --- 0.01403 0.01707 0.01991 0.02037 0.02372 Eigenvalues --- 0.02623 0.02832 0.02997 0.03601 0.03614 Eigenvalues --- 0.03772 0.03851 0.03988 0.04100 0.04208 Eigenvalues --- 0.04391 0.04632 0.04978 0.05829 0.06931 Eigenvalues --- 0.07132 0.07285 0.07446 0.07941 0.08254 Eigenvalues --- 0.09618 0.10574 0.10718 0.10868 0.10930 Eigenvalues --- 0.12267 0.15455 0.16136 0.17934 0.20155 Eigenvalues --- 0.21032 0.21161 0.22039 0.23471 0.23917 Eigenvalues --- 0.24123 0.24271 0.27100 0.28467 0.28657 Eigenvalues --- 0.28942 0.28980 0.29170 0.29385 0.29448 Eigenvalues --- 0.30430 0.30531 0.34668 0.34780 0.36961 Eigenvalues --- 0.74361 0.76460 1.021341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D67 D73 D6 1 0.58489 0.58489 -0.13970 0.13970 0.11226 D12 D60 D58 D26 D44 1 -0.11226 0.10930 -0.10929 -0.10644 0.10644 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.29898 0.08357 -0.00348 -0.03349 2 R2 -0.05566 -0.07828 0.00000 0.00031 3 R3 -0.00297 0.00110 0.00000 0.00317 4 R4 -0.05566 -0.07828 -0.00059 0.00897 5 R5 -0.00297 0.00110 0.00000 0.01345 6 R6 -0.27809 0.58489 0.00000 0.01403 7 R7 -0.02634 -0.01102 0.00193 0.01707 8 R8 -0.17186 0.05376 0.00000 0.01991 9 R9 -0.27809 0.58489 0.00101 0.02037 10 R10 -0.02634 -0.01102 0.00095 0.02372 11 R11 -0.17186 0.05376 0.00000 0.02623 12 R12 0.08140 -0.07552 0.00000 0.02832 13 R13 -0.01438 -0.01817 -0.00205 0.02997 14 R14 -0.02023 -0.00118 -0.00031 0.03601 15 R15 -0.01438 -0.01817 0.00000 0.03614 16 R16 -0.02023 -0.00118 0.00165 0.03772 17 R17 0.02523 0.01350 0.00000 0.03851 18 R18 -0.01380 0.00131 0.00000 0.03988 19 R19 -0.01079 0.00548 0.00000 0.04100 20 R20 -0.01380 0.00131 -0.00040 0.04208 21 R21 -0.01079 0.00548 0.00050 0.04391 22 R22 -0.09986 0.04216 0.00000 0.04632 23 R23 -0.05074 0.01516 0.00068 0.04978 24 R24 -0.09986 0.04216 0.00000 0.05829 25 R25 -0.05074 0.01516 0.00033 0.06931 26 A1 -0.02210 0.01689 0.00000 0.07132 27 A2 0.01016 -0.01275 0.00000 0.07285 28 A3 -0.00592 -0.00160 -0.00043 0.07446 29 A4 -0.02210 0.01689 0.00000 0.07941 30 A5 0.01016 -0.01275 -0.00060 0.08254 31 A6 -0.00592 -0.00160 -0.00072 0.09618 32 A7 -0.06074 -0.02464 0.00000 0.10574 33 A8 0.01348 0.02957 0.00036 0.10718 34 A9 -0.11086 0.01947 0.00000 0.10868 35 A10 0.00554 -0.05820 0.00010 0.10930 36 A11 -0.01393 -0.03315 0.00000 0.12267 37 A12 0.12763 0.00421 -0.00123 0.15455 38 A13 -0.06074 -0.02464 0.00000 0.16136 39 A14 0.01348 0.02957 0.00000 0.17934 40 A15 -0.11086 0.01947 -0.00242 0.20155 41 A16 0.00554 -0.05820 0.00000 0.21032 42 A17 -0.01393 -0.03315 -0.00119 0.21161 43 A18 0.12763 0.00421 0.00000 0.22039 44 A19 0.02746 -0.02198 0.00000 0.23471 45 A20 -0.06013 -0.03943 0.00000 0.23917 46 A21 -0.07343 -0.04076 0.00135 0.24123 47 A22 -0.03364 0.02653 -0.00035 0.24271 48 A23 0.06863 0.01157 0.00096 0.27100 49 A24 0.02721 0.02138 0.00000 0.28467 50 A25 0.02746 -0.02198 0.00033 0.28657 51 A26 -0.06013 -0.03944 0.00049 0.28942 52 A27 -0.07343 -0.04076 0.00000 0.28980 53 A28 -0.03364 0.02653 0.00050 0.29170 54 A29 0.06863 0.01157 0.00009 0.29385 55 A30 0.02721 0.02138 0.00000 0.29448 56 A31 0.02627 0.01562 -0.00012 0.30430 57 A32 -0.07609 0.01770 0.00000 0.30531 58 A33 0.05112 -0.02624 0.00013 0.34668 59 A34 0.05224 -0.00477 0.00000 0.34780 60 A35 -0.04753 -0.00600 0.00145 0.36961 61 A36 -0.00872 0.00106 0.00000 0.74361 62 A37 0.02627 0.01562 -0.00123 0.76460 63 A38 -0.07609 0.01770 -0.00291 1.02134 64 A39 0.05112 -0.02624 0.000001000.00000 65 A40 0.05224 -0.00477 0.000001000.00000 66 A41 -0.04753 -0.00600 0.000001000.00000 67 A42 -0.00872 0.00106 0.000001000.00000 68 A43 0.01067 -0.02286 0.000001000.00000 69 A44 -0.20124 0.05519 0.000001000.00000 70 A45 0.18772 -0.03158 0.000001000.00000 71 A46 0.01067 -0.02286 0.000001000.00000 72 A47 -0.20124 0.05519 0.000001000.00000 73 A48 0.18772 -0.03158 0.000001000.00000 74 A49 0.03626 -0.00852 0.000001000.00000 75 D1 0.00000 0.00000 0.000001000.00000 76 D2 0.08805 -0.01225 0.000001000.00000 77 D3 -0.08805 0.01225 0.000001000.00000 78 D4 0.00000 0.00000 0.000001000.00000 79 D5 0.01228 0.03590 0.000001000.00000 80 D6 0.03932 0.11226 0.000001000.00000 81 D7 -0.06517 -0.01307 0.000001000.00000 82 D8 0.09835 0.02513 0.000001000.00000 83 D9 0.12539 0.10148 0.000001000.00000 84 D10 0.02091 -0.02385 0.000001000.00000 85 D11 -0.01228 -0.03590 0.000001000.00000 86 D12 -0.03932 -0.11226 0.000001000.00000 87 D13 0.06517 0.01307 0.000001000.00000 88 D14 -0.09836 -0.02513 0.000001000.00000 89 D15 -0.12540 -0.10148 0.000001000.00000 90 D16 -0.02091 0.02385 0.000001000.00000 91 D17 -0.04115 0.00176 0.000001000.00000 92 D18 0.01109 -0.00446 0.000001000.00000 93 D19 0.01044 -0.01029 0.000001000.00000 94 D20 -0.04050 0.01512 0.000001000.00000 95 D21 0.01174 0.00890 0.000001000.00000 96 D22 0.01109 0.00307 0.000001000.00000 97 D23 0.09125 -0.00565 0.000001000.00000 98 D24 0.14350 -0.01187 0.000001000.00000 99 D25 0.14284 -0.01769 0.000001000.00000 100 D26 -0.02129 -0.10644 0.000001000.00000 101 D27 0.00815 -0.08652 0.000001000.00000 102 D28 -0.01142 -0.09097 0.000001000.00000 103 D29 0.04340 -0.05008 0.000001000.00000 104 D30 0.07284 -0.03016 0.000001000.00000 105 D31 0.05326 -0.03461 0.000001000.00000 106 D32 0.01839 0.01869 0.000001000.00000 107 D33 0.04783 0.03862 0.000001000.00000 108 D34 0.02825 0.03416 0.000001000.00000 109 D35 0.04115 -0.00177 0.000001000.00000 110 D36 -0.01109 0.00445 0.000001000.00000 111 D37 -0.01044 0.01028 0.000001000.00000 112 D38 0.04050 -0.01513 0.000001000.00000 113 D39 -0.01174 -0.00890 0.000001000.00000 114 D40 -0.01108 -0.00308 0.000001000.00000 115 D41 -0.09125 0.00564 0.000001000.00000 116 D42 -0.14349 0.01186 0.000001000.00000 117 D43 -0.14284 0.01769 0.000001000.00000 118 D44 0.02129 0.10644 0.000001000.00000 119 D45 -0.00815 0.08652 0.000001000.00000 120 D46 0.01143 0.09097 0.000001000.00000 121 D47 -0.04339 0.05008 0.000001000.00000 122 D48 -0.07283 0.03016 0.000001000.00000 123 D49 -0.05326 0.03461 0.000001000.00000 124 D50 -0.01839 -0.01870 0.000001000.00000 125 D51 -0.04782 -0.03862 0.000001000.00000 126 D52 -0.02825 -0.03417 0.000001000.00000 127 D53 0.00000 0.00000 0.000001000.00000 128 D54 0.07018 0.04257 0.000001000.00000 129 D55 -0.03869 -0.06672 0.000001000.00000 130 D56 -0.07019 -0.04256 0.000001000.00000 131 D57 0.00000 0.00001 0.000001000.00000 132 D58 -0.10887 -0.10929 0.000001000.00000 133 D59 0.03868 0.06673 0.000001000.00000 134 D60 0.10887 0.10930 0.000001000.00000 135 D61 0.00000 0.00001 0.000001000.00000 136 D62 -0.05137 -0.03764 0.000001000.00000 137 D63 0.08865 -0.07496 0.000001000.00000 138 D64 -0.04647 -0.00603 0.000001000.00000 139 D65 0.09355 -0.04335 0.000001000.00000 140 D66 -0.16474 -0.10238 0.000001000.00000 141 D67 -0.02472 -0.13970 0.000001000.00000 142 D68 0.05137 0.03763 0.000001000.00000 143 D69 -0.08865 0.07495 0.000001000.00000 144 D70 0.04647 0.00602 0.000001000.00000 145 D71 -0.09354 0.04334 0.000001000.00000 146 D72 0.16474 0.10238 0.000001000.00000 147 D73 0.02473 0.13970 0.000001000.00000 148 D74 0.00000 0.00000 0.000001000.00000 149 D75 0.03943 -0.03228 0.000001000.00000 150 D76 0.04872 -0.02708 0.000001000.00000 151 D77 -0.03943 0.03229 0.000001000.00000 152 D78 0.00000 0.00000 0.000001000.00000 153 D79 0.00929 0.00521 0.000001000.00000 154 D80 -0.04872 0.02708 0.000001000.00000 155 D81 -0.00929 -0.00520 0.000001000.00000 156 D82 0.00000 0.00000 0.000001000.00000 157 D83 0.08058 0.00843 0.000001000.00000 158 D84 -0.05001 0.04303 0.000001000.00000 159 D85 -0.08058 -0.00843 0.000001000.00000 160 D86 0.05001 -0.04303 0.000001000.00000 RFO step: Lambda0=3.586811804D-04 Lambda=-6.49679384D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00948207 RMS(Int)= 0.00019196 Iteration 2 RMS(Cart)= 0.00017350 RMS(Int)= 0.00009331 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65201 -0.00316 0.00000 0.00612 0.00614 2.65816 R2 2.63744 -0.00014 0.00000 -0.01027 -0.01026 2.62717 R3 2.05479 0.00006 0.00000 0.00043 0.00043 2.05522 R4 2.63744 -0.00014 0.00000 -0.01027 -0.01027 2.62717 R5 2.05479 0.00006 0.00000 0.00043 0.00043 2.05522 R6 4.28837 -0.00258 0.00000 0.02763 0.02763 4.31600 R7 2.86281 -0.00011 0.00000 0.00018 0.00018 2.86299 R8 2.06177 -0.00230 0.00000 -0.00968 -0.00968 2.05209 R9 4.28837 -0.00258 0.00000 0.02763 0.02763 4.31599 R10 2.86281 -0.00011 0.00000 0.00019 0.00019 2.86300 R11 2.06177 -0.00230 0.00000 -0.00968 -0.00968 2.05209 R12 2.64808 0.00142 0.00000 -0.00145 -0.00133 2.64675 R13 2.79907 -0.00032 0.00000 -0.00447 -0.00443 2.79464 R14 2.04349 -0.00029 0.00000 -0.00243 -0.00243 2.04106 R15 2.79907 -0.00032 0.00000 -0.00447 -0.00443 2.79464 R16 2.04349 -0.00029 0.00000 -0.00243 -0.00243 2.04106 R17 2.94224 -0.00022 0.00000 0.00163 0.00163 2.94387 R18 2.06663 -0.00009 0.00000 -0.00008 -0.00008 2.06655 R19 2.07492 0.00005 0.00000 0.00018 0.00018 2.07509 R20 2.06663 -0.00009 0.00000 -0.00008 -0.00008 2.06655 R21 2.07492 0.00005 0.00000 0.00018 0.00018 2.07509 R22 2.64430 0.00052 0.00000 0.00188 0.00178 2.64607 R23 2.27285 -0.00116 0.00000 -0.00078 -0.00078 2.27207 R24 2.64430 0.00052 0.00000 0.00188 0.00178 2.64607 R25 2.27285 -0.00116 0.00000 -0.00078 -0.00078 2.27207 A1 2.06708 0.00041 0.00000 0.00196 0.00197 2.06905 A2 2.09474 -0.00037 0.00000 -0.00525 -0.00531 2.08943 A3 2.09836 -0.00011 0.00000 0.00005 -0.00002 2.09834 A4 2.06708 0.00041 0.00000 0.00196 0.00197 2.06905 A5 2.09474 -0.00037 0.00000 -0.00525 -0.00531 2.08943 A6 2.09836 -0.00011 0.00000 0.00005 -0.00002 2.09834 A7 1.65603 0.00011 0.00000 -0.00098 -0.00097 1.65506 A8 2.08525 -0.00051 0.00000 -0.00200 -0.00202 2.08323 A9 2.07972 0.00048 0.00000 0.00952 0.00946 2.08917 A10 1.72801 0.00054 0.00000 0.00084 0.00083 1.72884 A11 1.73833 -0.00045 0.00000 -0.01701 -0.01698 1.72135 A12 2.02328 -0.00007 0.00000 0.00030 0.00023 2.02350 A13 1.65603 0.00011 0.00000 -0.00098 -0.00097 1.65506 A14 2.08525 -0.00051 0.00000 -0.00200 -0.00202 2.08323 A15 2.07972 0.00048 0.00000 0.00952 0.00946 2.08917 A16 1.72802 0.00054 0.00000 0.00084 0.00083 1.72884 A17 1.73833 -0.00045 0.00000 -0.01701 -0.01698 1.72135 A18 2.02327 -0.00007 0.00000 0.00030 0.00023 2.02350 A19 1.86848 -0.00016 0.00000 -0.00114 -0.00114 1.86734 A20 1.74823 0.00015 0.00000 -0.01545 -0.01545 1.73278 A21 1.62517 -0.00044 0.00000 -0.02664 -0.02644 1.59873 A22 1.87153 -0.00013 0.00000 0.00020 0.00009 1.87161 A23 2.18913 0.00018 0.00000 0.01484 0.01449 2.20362 A24 2.06832 0.00025 0.00000 0.01067 0.01005 2.07837 A25 1.86848 -0.00016 0.00000 -0.00114 -0.00114 1.86734 A26 1.74823 0.00015 0.00000 -0.01546 -0.01545 1.73278 A27 1.62517 -0.00044 0.00000 -0.02664 -0.02644 1.59873 A28 1.87153 -0.00013 0.00000 0.00020 0.00009 1.87161 A29 2.18913 0.00018 0.00000 0.01484 0.01449 2.20362 A30 2.06832 0.00025 0.00000 0.01067 0.01005 2.07837 A31 1.96924 -0.00021 0.00000 0.00069 0.00070 1.96994 A32 1.93494 -0.00017 0.00000 -0.00048 -0.00048 1.93446 A33 1.85522 0.00032 0.00000 0.00148 0.00148 1.85670 A34 1.94883 0.00012 0.00000 0.00035 0.00035 1.94918 A35 1.90830 0.00002 0.00000 -0.00144 -0.00145 1.90684 A36 1.84014 -0.00005 0.00000 -0.00067 -0.00067 1.83947 A37 1.96924 -0.00021 0.00000 0.00069 0.00070 1.96994 A38 1.93494 -0.00017 0.00000 -0.00048 -0.00048 1.93446 A39 1.85522 0.00032 0.00000 0.00148 0.00148 1.85670 A40 1.94883 0.00012 0.00000 0.00035 0.00035 1.94918 A41 1.90829 0.00002 0.00000 -0.00144 -0.00145 1.90684 A42 1.84014 -0.00005 0.00000 -0.00067 -0.00067 1.83947 A43 1.88611 0.00022 0.00000 0.00025 0.00026 1.88637 A44 2.27854 -0.00051 0.00000 -0.00148 -0.00149 2.27705 A45 2.11831 0.00029 0.00000 0.00125 0.00125 2.11956 A46 1.88611 0.00022 0.00000 0.00025 0.00026 1.88637 A47 2.27854 -0.00051 0.00000 -0.00148 -0.00149 2.27704 A48 2.11831 0.00029 0.00000 0.00125 0.00125 2.11956 A49 1.90294 -0.00020 0.00000 -0.00398 -0.00415 1.89878 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.91332 0.00041 0.00000 0.01582 0.01580 -2.89752 D3 2.91332 -0.00041 0.00000 -0.01582 -0.01580 2.89752 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.17989 -0.00001 0.00000 0.00133 0.00133 1.18122 D6 -0.62174 -0.00060 0.00000 0.00138 0.00138 -0.62036 D7 2.99235 -0.00037 0.00000 -0.01695 -0.01702 2.97533 D8 -1.73294 0.00044 0.00000 0.01790 0.01792 -1.71502 D9 2.74861 -0.00015 0.00000 0.01795 0.01797 2.76658 D10 0.07951 0.00008 0.00000 -0.00039 -0.00043 0.07909 D11 -1.17989 0.00001 0.00000 -0.00133 -0.00133 -1.18122 D12 0.62174 0.00060 0.00000 -0.00138 -0.00138 0.62037 D13 -2.99235 0.00037 0.00000 0.01695 0.01702 -2.97533 D14 1.73294 -0.00044 0.00000 -0.01790 -0.01792 1.71502 D15 -2.74861 0.00015 0.00000 -0.01795 -0.01797 -2.76658 D16 -0.07952 -0.00008 0.00000 0.00039 0.00043 -0.07909 D17 -1.01680 0.00044 0.00000 0.00139 0.00140 -1.01540 D18 -2.96639 0.00057 0.00000 0.00774 0.00779 -2.95860 D19 1.22777 0.00040 0.00000 0.00562 0.00557 1.23334 D20 1.09333 0.00005 0.00000 -0.00074 -0.00074 1.09258 D21 -0.85627 0.00018 0.00000 0.00561 0.00564 -0.85063 D22 -2.94529 0.00000 0.00000 0.00350 0.00343 -2.94187 D23 -3.12325 0.00001 0.00000 -0.00481 -0.00481 -3.12806 D24 1.21035 0.00014 0.00000 0.00154 0.00157 1.21192 D25 -0.87868 -0.00004 0.00000 -0.00057 -0.00064 -0.87932 D26 0.58923 0.00035 0.00000 -0.00181 -0.00181 0.58742 D27 2.78986 0.00021 0.00000 -0.00119 -0.00118 2.78868 D28 -1.50214 0.00024 0.00000 -0.00140 -0.00139 -1.50354 D29 -1.17131 0.00003 0.00000 -0.00062 -0.00062 -1.17194 D30 1.02932 -0.00011 0.00000 0.00000 0.00000 1.02932 D31 3.02050 -0.00008 0.00000 -0.00021 -0.00021 3.02029 D32 -3.01009 0.00027 0.00000 0.01841 0.01839 -2.99170 D33 -0.80946 0.00013 0.00000 0.01903 0.01901 -0.79045 D34 1.18173 0.00017 0.00000 0.01881 0.01880 1.20052 D35 1.01680 -0.00044 0.00000 -0.00140 -0.00141 1.01539 D36 2.96639 -0.00057 0.00000 -0.00775 -0.00780 2.95860 D37 -1.22777 -0.00040 0.00000 -0.00564 -0.00558 -1.23335 D38 -1.09332 -0.00005 0.00000 0.00073 0.00073 -1.09259 D39 0.85627 -0.00018 0.00000 -0.00562 -0.00565 0.85062 D40 2.94530 0.00000 0.00000 -0.00351 -0.00344 2.94186 D41 3.12325 -0.00001 0.00000 0.00481 0.00480 3.12805 D42 -1.21034 -0.00014 0.00000 -0.00155 -0.00158 -1.21192 D43 0.87868 0.00004 0.00000 0.00056 0.00063 0.87932 D44 -0.58922 -0.00035 0.00000 0.00180 0.00180 -0.58743 D45 -2.78986 -0.00021 0.00000 0.00118 0.00117 -2.78868 D46 1.50214 -0.00024 0.00000 0.00139 0.00139 1.50353 D47 1.17132 -0.00003 0.00000 0.00061 0.00062 1.17193 D48 -1.02931 0.00011 0.00000 -0.00001 -0.00001 -1.02932 D49 -3.02050 0.00008 0.00000 0.00021 0.00021 -3.02030 D50 3.01009 -0.00027 0.00000 -0.01842 -0.01839 2.99170 D51 0.80946 -0.00013 0.00000 -0.01903 -0.01902 0.79044 D52 -1.18172 -0.00017 0.00000 -0.01882 -0.01880 -1.20053 D53 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D54 -1.86340 -0.00005 0.00000 0.01780 0.01781 -1.84559 D55 1.86295 -0.00063 0.00000 -0.02867 -0.02879 1.83416 D56 1.86340 0.00005 0.00000 -0.01778 -0.01780 1.84560 D57 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D58 -2.55684 -0.00058 0.00000 -0.04646 -0.04659 -2.60343 D59 -1.86295 0.00063 0.00000 0.02868 0.02881 -1.83414 D60 2.55683 0.00058 0.00000 0.04648 0.04661 2.60345 D61 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D62 1.88245 -0.00031 0.00000 -0.02274 -0.02272 1.85973 D63 -1.23565 -0.00011 0.00000 -0.02372 -0.02369 -1.25934 D64 -0.06477 -0.00015 0.00000 -0.01530 -0.01532 -0.08009 D65 3.10031 0.00004 0.00000 -0.01629 -0.01629 3.08402 D66 -2.66903 -0.00067 0.00000 -0.05996 -0.06005 -2.72908 D67 0.49605 -0.00047 0.00000 -0.06095 -0.06101 0.43504 D68 -1.88245 0.00031 0.00000 0.02272 0.02270 -1.85974 D69 1.23566 0.00011 0.00000 0.02370 0.02367 1.25933 D70 0.06478 0.00015 0.00000 0.01529 0.01531 0.08008 D71 -3.10031 -0.00004 0.00000 0.01627 0.01627 -3.08403 D72 2.66904 0.00067 0.00000 0.05995 0.06003 2.72906 D73 -0.49605 0.00047 0.00000 0.06093 0.06100 -0.43505 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.19316 0.00030 0.00000 -0.00018 -0.00018 -2.19334 D76 2.06052 0.00028 0.00000 0.00133 0.00133 2.06184 D77 2.19315 -0.00030 0.00000 0.00019 0.00019 2.19335 D78 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D79 -2.02951 -0.00001 0.00000 0.00151 0.00151 -2.02800 D80 -2.06052 -0.00028 0.00000 -0.00132 -0.00132 -2.06184 D81 2.02951 0.00001 0.00000 -0.00150 -0.00150 2.02801 D82 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D83 0.10670 0.00024 0.00000 0.02496 0.02493 0.13163 D84 -3.05579 0.00006 0.00000 0.02579 0.02575 -3.03005 D85 -0.10671 -0.00024 0.00000 -0.02495 -0.02492 -0.13163 D86 3.05579 -0.00006 0.00000 -0.02578 -0.02574 3.03005 Item Value Threshold Converged? Maximum Force 0.003158 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.056626 0.001800 NO RMS Displacement 0.009480 0.001200 NO Predicted change in Energy=-1.524025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718932 2.406468 0.703318 2 6 0 0.718935 2.406467 -0.703317 3 6 0 -0.100827 1.501280 1.367697 4 6 0 -0.100821 1.501279 -1.367698 5 6 0 1.069040 -0.343257 0.700299 6 6 0 1.069037 -0.343258 -0.700299 7 6 0 -1.452447 1.152329 -0.778916 8 1 0 -0.003954 1.375681 -2.441972 9 6 0 -1.452450 1.152327 0.778911 10 1 0 -1.819824 0.204846 -1.182906 11 1 0 -2.154286 1.915288 -1.141022 12 1 0 -1.819824 0.204842 1.182898 13 1 0 -2.154292 1.915283 1.141016 14 1 0 -0.003961 1.375683 2.441971 15 6 0 0.126295 -1.395041 1.138486 16 1 0 1.900600 -0.084330 1.339081 17 6 0 0.126284 -1.395037 -1.138481 18 1 0 1.900599 -0.084339 -1.339083 19 8 0 -0.492449 -1.925789 0.000005 20 1 0 1.503375 2.932622 1.242420 21 1 0 1.503380 2.932621 -1.242416 22 8 0 -0.151353 -1.783620 -2.241889 23 8 0 -0.151329 -1.783631 2.241895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406635 0.000000 3 C 1.390240 2.404261 0.000000 4 C 2.404261 1.390240 2.735396 0.000000 5 C 2.771926 3.107040 2.283928 3.007907 0.000000 6 C 3.107042 2.771925 3.007909 2.283925 1.400598 7 C 2.912863 2.508680 2.560585 1.515032 3.283711 8 H 3.387910 2.146627 3.812970 1.085920 3.738975 9 C 2.508681 2.912864 1.515032 2.560586 2.932723 10 H 3.853604 3.394472 3.337854 2.160985 3.491764 11 H 3.449381 2.947582 3.268297 2.107013 4.345264 12 H 3.394471 3.853603 2.160985 3.337853 2.979740 13 H 2.947585 3.449385 2.107012 3.268301 3.960442 14 H 2.146626 3.387909 1.085920 3.812970 2.671985 15 C 3.871958 4.265550 2.914241 3.836823 1.478859 16 H 2.829241 3.431004 2.553564 3.721089 1.080083 17 C 4.265547 3.871955 3.836816 2.914235 2.318650 18 H 3.431015 2.829248 3.721096 2.553564 2.217569 19 O 4.553080 4.553081 3.710627 3.710630 2.330894 20 H 1.087576 2.162887 2.153578 3.381554 3.348720 21 H 2.162887 1.087576 3.381554 2.153578 3.833298 22 O 5.195044 4.547685 4.880803 3.399607 3.495780 23 O 4.547692 5.195051 3.399620 4.880815 2.437313 6 7 8 9 10 6 C 0.000000 7 C 2.932720 0.000000 8 H 2.671982 2.216703 0.000000 9 C 3.283708 1.557828 3.538660 0.000000 10 H 2.979739 1.093571 2.500697 2.209392 0.000000 11 H 3.960439 1.098091 2.570520 2.181932 1.743339 12 H 3.491757 2.209392 4.219944 1.093571 2.365804 13 H 4.345262 2.181932 4.213422 1.098091 2.904837 14 H 3.738976 3.538660 4.883943 2.216703 4.219947 15 C 2.318650 3.557802 4.529188 3.018412 3.425766 16 H 2.217569 4.154295 4.478317 3.617465 4.503954 17 C 1.478859 3.018402 3.064788 3.557788 2.519709 18 H 1.080083 3.617465 2.641088 4.154297 3.734911 19 O 2.330894 3.317096 4.135405 3.317092 2.775032 20 H 3.833301 3.999016 4.274441 3.481550 4.936256 21 H 3.348721 3.481550 2.476903 3.999017 4.299766 22 O 2.437313 3.528871 3.169060 4.408841 2.803433 23 O 3.495779 4.408863 5.651689 3.528893 4.297346 11 12 13 14 15 11 H 0.000000 12 H 2.904839 0.000000 13 H 2.282038 1.743339 0.000000 14 H 4.213420 2.500698 2.570520 0.000000 15 C 4.621199 2.519718 4.019866 3.064792 0.000000 16 H 5.156693 3.734913 4.525465 2.641090 2.215031 17 C 4.019857 3.425748 4.621185 4.529181 2.276967 18 H 4.525464 4.503950 5.156697 4.478324 3.317294 19 O 4.337916 2.775022 4.337910 4.135400 1.400242 20 H 4.482661 4.299765 3.797867 2.476902 4.542666 21 H 3.797864 4.936255 4.482666 4.274441 5.127740 22 O 4.348053 4.297318 5.397934 5.651678 3.413945 23 O 5.397959 2.803458 4.348075 3.169071 1.202327 16 17 18 19 20 16 H 0.000000 17 C 3.317298 0.000000 18 H 2.678165 2.215031 0.000000 19 O 3.303147 1.400242 3.303145 0.000000 20 H 3.044524 5.127738 3.990489 5.397320 0.000000 21 H 3.990477 4.542666 3.044532 5.397322 2.484837 22 O 4.463345 1.202327 2.813027 2.272146 6.092740 23 O 2.813026 3.413944 4.463341 2.272146 5.097062 21 22 23 21 H 0.000000 22 O 5.097060 0.000000 23 O 6.092743 4.483785 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332085 0.703333 -0.697732 2 6 0 -2.332092 -0.703302 -0.697744 3 6 0 -1.407747 1.367703 0.100378 4 6 0 -1.407760 -1.367693 0.100357 5 6 0 0.408584 0.700303 -1.112819 6 6 0 0.408578 -0.700295 -1.112825 7 6 0 -1.026917 -0.778920 1.443349 8 1 0 -1.284495 -2.441966 0.000537 9 6 0 -1.026907 0.778907 1.443360 10 1 0 -0.071006 -1.182917 1.788196 11 1 0 -1.773053 -1.141026 2.163045 12 1 0 -0.070990 1.182887 1.788210 13 1 0 -1.773036 1.141012 2.163064 14 1 0 -1.284472 2.441977 0.000573 15 6 0 1.482386 1.138479 -0.195228 16 1 0 0.130051 1.339091 -1.938015 17 6 0 1.482371 -1.138488 -0.195230 18 1 0 0.130048 -1.339074 -1.938029 19 8 0 2.027623 -0.000009 0.410775 20 1 0 -2.876654 1.242443 -1.469501 21 1 0 -2.876666 -1.242394 -1.469520 22 8 0 1.877410 -2.241900 0.073127 23 8 0 1.877444 2.241884 0.073128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1964430 0.8602066 0.6619553 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6753974026 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.67D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000376 0.000004 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679276413 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 0.000497872 0.001308791 -0.003633008 2 6 0.000497937 0.001308953 0.003633031 3 6 -0.000748851 -0.001491173 -0.000784820 4 6 -0.000749336 -0.001491435 0.000784850 5 6 0.000016001 -0.000003050 -0.001130418 6 6 0.000015907 -0.000002852 0.001130340 7 6 -0.000215076 0.000328611 -0.000066374 8 1 0.000342593 -0.000131963 -0.001052233 9 6 -0.000215188 0.000328494 0.000066299 10 1 0.000049644 0.000104606 0.000003696 11 1 0.000026855 -0.000042974 0.000088000 12 1 0.000049626 0.000104564 -0.000003712 13 1 0.000026848 -0.000042980 -0.000088004 14 1 0.000342487 -0.000132017 0.001052261 15 6 -0.000462587 -0.000374576 0.000256764 16 1 0.000037222 0.000342808 0.000062289 17 6 -0.000462147 -0.000375073 -0.000256494 18 1 0.000037046 0.000343124 -0.000062367 19 8 0.000284088 -0.000240747 -0.000000082 20 1 0.000188512 -0.000098115 -0.000114335 21 1 0.000188536 -0.000098112 0.000114364 22 8 0.000126008 0.000177545 0.000179295 23 8 0.000126006 0.000177570 -0.000179340 ------------------------------------------------------------------- Cartesian Forces: Max 0.003633031 RMS 0.000798794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003198435 RMS 0.000356475 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03107 0.00031 0.00317 0.00957 0.01343 Eigenvalues --- 0.01402 0.01465 0.01987 0.01992 0.02374 Eigenvalues --- 0.02615 0.02825 0.02893 0.03606 0.03648 Eigenvalues --- 0.03681 0.03839 0.03960 0.04090 0.04217 Eigenvalues --- 0.04388 0.04625 0.04974 0.05821 0.06924 Eigenvalues --- 0.07128 0.07250 0.07452 0.07937 0.08237 Eigenvalues --- 0.09651 0.10514 0.10727 0.10835 0.10888 Eigenvalues --- 0.12235 0.15429 0.16081 0.17927 0.20279 Eigenvalues --- 0.21032 0.21149 0.22026 0.23453 0.23907 Eigenvalues --- 0.24181 0.24254 0.27094 0.28467 0.28682 Eigenvalues --- 0.28955 0.28979 0.29172 0.29385 0.29448 Eigenvalues --- 0.30427 0.30530 0.34668 0.34780 0.36953 Eigenvalues --- 0.74358 0.76456 1.022101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D73 D67 D6 1 0.59142 0.59142 0.13582 -0.13582 0.10974 D12 D58 D60 D9 D15 1 -0.10974 -0.10858 0.10857 0.10393 -0.10393 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.29613 0.07487 -0.00051 -0.03107 2 R2 -0.05574 -0.06500 0.00000 0.00031 3 R3 -0.00271 0.00133 0.00000 0.00317 4 R4 -0.05574 -0.06500 -0.00014 0.00957 5 R5 -0.00271 0.00133 0.00000 0.01343 6 R6 -0.28205 0.59142 0.00000 0.01402 7 R7 -0.02556 -0.01364 -0.00051 0.01465 8 R8 -0.17205 0.06693 0.00000 0.01987 9 R9 -0.28205 0.59142 0.00021 0.01992 10 R10 -0.02556 -0.01364 0.00001 0.02374 11 R11 -0.17205 0.06693 0.00000 0.02615 12 R12 0.08363 -0.08340 0.00000 0.02825 13 R13 -0.01463 -0.01460 -0.00035 0.02893 14 R14 -0.01989 0.00016 0.00000 0.03606 15 R15 -0.01463 -0.01460 0.00059 0.03648 16 R16 -0.01989 0.00016 -0.00042 0.03681 17 R17 0.02496 0.01440 0.00000 0.03839 18 R18 -0.01316 0.00051 0.00000 0.03960 19 R19 -0.01023 0.00487 0.00000 0.04090 20 R20 -0.01316 0.00051 0.00030 0.04217 21 R21 -0.01023 0.00487 -0.00001 0.04388 22 R22 -0.09885 0.04290 0.00000 0.04625 23 R23 -0.05009 0.01388 -0.00022 0.04974 24 R24 -0.09885 0.04290 0.00000 0.05821 25 R25 -0.05009 0.01388 -0.00016 0.06924 26 A1 -0.02181 0.01552 0.00000 0.07128 27 A2 0.00920 -0.01284 0.00000 0.07250 28 A3 -0.00663 -0.00102 -0.00041 0.07452 29 A4 -0.02181 0.01552 0.00000 0.07937 30 A5 0.00920 -0.01284 -0.00008 0.08237 31 A6 -0.00663 -0.00102 0.00069 0.09651 32 A7 -0.05852 -0.02775 0.00000 0.10514 33 A8 0.01115 0.02976 -0.00036 0.10727 34 A9 -0.10898 0.01293 0.00000 0.10835 35 A10 0.00735 -0.05293 0.00002 0.10888 36 A11 -0.01614 -0.03476 0.00000 0.12235 37 A12 0.12613 0.00808 0.00003 0.15429 38 A13 -0.05852 -0.02775 0.00000 0.16081 39 A14 0.01115 0.02976 0.00000 0.17927 40 A15 -0.10898 0.01293 0.00129 0.20279 41 A16 0.00735 -0.05293 0.00000 0.21032 42 A17 -0.01614 -0.03476 0.00040 0.21149 43 A18 0.12612 0.00809 0.00000 0.22026 44 A19 0.02706 -0.02155 0.00000 0.23453 45 A20 -0.06120 -0.03263 0.00000 0.23907 46 A21 -0.07580 -0.04507 -0.00142 0.24181 47 A22 -0.03430 0.02788 -0.00067 0.24254 48 A23 0.06887 0.00820 0.00011 0.27094 49 A24 0.02516 0.01768 0.00000 0.28467 50 A25 0.02706 -0.02155 -0.00099 0.28682 51 A26 -0.06120 -0.03262 -0.00068 0.28955 52 A27 -0.07580 -0.04508 0.00000 0.28979 53 A28 -0.03430 0.02788 -0.00028 0.29172 54 A29 0.06887 0.00820 0.00028 0.29385 55 A30 0.02516 0.01768 0.00000 0.29448 56 A31 0.02598 0.01527 0.00037 0.30427 57 A32 -0.07577 0.01730 0.00000 0.30530 58 A33 0.05140 -0.02517 0.00022 0.34668 59 A34 0.05142 -0.00616 0.00000 0.34780 60 A35 -0.04724 -0.00502 0.00002 0.36953 61 A36 -0.00833 0.00132 0.00000 0.74358 62 A37 0.02598 0.01527 -0.00035 0.76456 63 A38 -0.07577 0.01730 -0.00346 1.02210 64 A39 0.05140 -0.02517 0.000001000.00000 65 A40 0.05142 -0.00616 0.000001000.00000 66 A41 -0.04724 -0.00502 0.000001000.00000 67 A42 -0.00833 0.00132 0.000001000.00000 68 A43 0.01093 -0.02340 0.000001000.00000 69 A44 -0.19892 0.05489 0.000001000.00000 70 A45 0.18530 -0.03068 0.000001000.00000 71 A46 0.01093 -0.02340 0.000001000.00000 72 A47 -0.19892 0.05489 0.000001000.00000 73 A48 0.18530 -0.03068 0.000001000.00000 74 A49 0.03414 -0.00842 0.000001000.00000 75 D1 0.00000 0.00000 0.000001000.00000 76 D2 0.08844 -0.00746 0.000001000.00000 77 D3 -0.08844 0.00746 0.000001000.00000 78 D4 0.00000 0.00000 0.000001000.00000 79 D5 0.01135 0.03785 0.000001000.00000 80 D6 0.03530 0.10974 0.000001000.00000 81 D7 -0.06647 -0.01684 0.000001000.00000 82 D8 0.09799 0.03203 0.000001000.00000 83 D9 0.12194 0.10393 0.000001000.00000 84 D10 0.02018 -0.02265 0.000001000.00000 85 D11 -0.01135 -0.03785 0.000001000.00000 86 D12 -0.03530 -0.10974 0.000001000.00000 87 D13 0.06647 0.01684 0.000001000.00000 88 D14 -0.09799 -0.03203 0.000001000.00000 89 D15 -0.12194 -0.10393 0.000001000.00000 90 D16 -0.02018 0.02265 0.000001000.00000 91 D17 -0.03995 -0.00082 0.000001000.00000 92 D18 0.01332 -0.01198 0.000001000.00000 93 D19 0.01082 -0.01672 0.000001000.00000 94 D20 -0.04084 0.01308 0.000001000.00000 95 D21 0.01243 0.00193 0.000001000.00000 96 D22 0.00994 -0.00281 0.000001000.00000 97 D23 0.08861 -0.00121 0.000001000.00000 98 D24 0.14188 -0.01236 0.000001000.00000 99 D25 0.13938 -0.01710 0.000001000.00000 100 D26 -0.01770 -0.10361 0.000001000.00000 101 D27 0.01063 -0.08609 0.000001000.00000 102 D28 -0.00828 -0.08982 0.000001000.00000 103 D29 0.04384 -0.04700 0.000001000.00000 104 D30 0.07217 -0.02948 0.000001000.00000 105 D31 0.05326 -0.03322 0.000001000.00000 106 D32 0.02205 0.01931 0.000001000.00000 107 D33 0.05038 0.03682 0.000001000.00000 108 D34 0.03147 0.03309 0.000001000.00000 109 D35 0.03995 0.00082 0.000001000.00000 110 D36 -0.01332 0.01198 0.000001000.00000 111 D37 -0.01082 0.01671 0.000001000.00000 112 D38 0.04083 -0.01308 0.000001000.00000 113 D39 -0.01243 -0.00193 0.000001000.00000 114 D40 -0.00994 0.00281 0.000001000.00000 115 D41 -0.08861 0.00120 0.000001000.00000 116 D42 -0.14188 0.01236 0.000001000.00000 117 D43 -0.13938 0.01709 0.000001000.00000 118 D44 0.01770 0.10360 0.000001000.00000 119 D45 -0.01063 0.08609 0.000001000.00000 120 D46 0.00828 0.08982 0.000001000.00000 121 D47 -0.04384 0.04700 0.000001000.00000 122 D48 -0.07217 0.02948 0.000001000.00000 123 D49 -0.05326 0.03321 0.000001000.00000 124 D50 -0.02205 -0.01931 0.000001000.00000 125 D51 -0.05038 -0.03682 0.000001000.00000 126 D52 -0.03147 -0.03309 0.000001000.00000 127 D53 0.00000 0.00000 0.000001000.00000 128 D54 0.07154 0.03413 0.000001000.00000 129 D55 -0.04357 -0.07444 0.000001000.00000 130 D56 -0.07154 -0.03414 0.000001000.00000 131 D57 0.00000 0.00000 0.000001000.00000 132 D58 -0.11510 -0.10858 0.000001000.00000 133 D59 0.04357 0.07444 0.000001000.00000 134 D60 0.11511 0.10857 0.000001000.00000 135 D61 0.00000 0.00000 0.000001000.00000 136 D62 -0.05383 -0.02620 0.000001000.00000 137 D63 0.08378 -0.06837 0.000001000.00000 138 D64 -0.04892 0.00192 0.000001000.00000 139 D65 0.08869 -0.04024 0.000001000.00000 140 D66 -0.17202 -0.09366 0.000001000.00000 141 D67 -0.03441 -0.13582 0.000001000.00000 142 D68 0.05383 0.02621 0.000001000.00000 143 D69 -0.08378 0.06837 0.000001000.00000 144 D70 0.04892 -0.00191 0.000001000.00000 145 D71 -0.08869 0.04025 0.000001000.00000 146 D72 0.17202 0.09366 0.000001000.00000 147 D73 0.03441 0.13582 0.000001000.00000 148 D74 0.00000 0.00000 0.000001000.00000 149 D75 0.03985 -0.03039 0.000001000.00000 150 D76 0.04903 -0.02532 0.000001000.00000 151 D77 -0.03985 0.03040 0.000001000.00000 152 D78 0.00000 0.00000 0.000001000.00000 153 D79 0.00918 0.00507 0.000001000.00000 154 D80 -0.04903 0.02533 0.000001000.00000 155 D81 -0.00918 -0.00507 0.000001000.00000 156 D82 0.00000 0.00000 0.000001000.00000 157 D83 0.08526 -0.00509 0.000001000.00000 158 D84 -0.04313 0.03383 0.000001000.00000 159 D85 -0.08526 0.00509 0.000001000.00000 160 D86 0.04313 -0.03382 0.000001000.00000 RFO step: Lambda0=8.401819651D-06 Lambda=-8.92705743D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00602844 RMS(Int)= 0.00002496 Iteration 2 RMS(Cart)= 0.00002464 RMS(Int)= 0.00000657 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65816 -0.00320 0.00000 -0.00240 -0.00240 2.65576 R2 2.62717 0.00145 0.00000 0.00551 0.00551 2.63268 R3 2.05522 0.00003 0.00000 0.00012 0.00012 2.05534 R4 2.62717 0.00145 0.00000 0.00551 0.00551 2.63268 R5 2.05522 0.00003 0.00000 0.00012 0.00012 2.05534 R6 4.31600 -0.00011 0.00000 0.00564 0.00564 4.32164 R7 2.86299 -0.00005 0.00000 -0.00186 -0.00186 2.86113 R8 2.05209 0.00109 0.00000 0.00567 0.00567 2.05776 R9 4.31599 -0.00011 0.00000 0.00565 0.00565 4.32164 R10 2.86300 -0.00005 0.00000 -0.00187 -0.00187 2.86113 R11 2.05209 0.00109 0.00000 0.00567 0.00567 2.05776 R12 2.64675 -0.00101 0.00000 -0.00542 -0.00541 2.64133 R13 2.79464 0.00038 0.00000 0.00089 0.00089 2.79553 R14 2.04106 0.00015 0.00000 0.00030 0.00030 2.04136 R15 2.79464 0.00038 0.00000 0.00089 0.00089 2.79553 R16 2.04106 0.00015 0.00000 0.00030 0.00030 2.04136 R17 2.94387 -0.00024 0.00000 0.00076 0.00075 2.94462 R18 2.06655 -0.00011 0.00000 -0.00034 -0.00034 2.06621 R19 2.07509 -0.00008 0.00000 -0.00031 -0.00031 2.07478 R20 2.06655 -0.00011 0.00000 -0.00034 -0.00034 2.06621 R21 2.07509 -0.00008 0.00000 -0.00031 -0.00031 2.07478 R22 2.64607 -0.00005 0.00000 0.00078 0.00077 2.64684 R23 2.27207 -0.00025 0.00000 -0.00058 -0.00058 2.27149 R24 2.64607 -0.00005 0.00000 0.00078 0.00077 2.64685 R25 2.27207 -0.00025 0.00000 -0.00058 -0.00058 2.27149 A1 2.06905 0.00011 0.00000 -0.00101 -0.00101 2.06804 A2 2.08943 -0.00020 0.00000 -0.00116 -0.00118 2.08824 A3 2.09834 0.00005 0.00000 -0.00017 -0.00020 2.09814 A4 2.06905 0.00011 0.00000 -0.00101 -0.00101 2.06804 A5 2.08943 -0.00020 0.00000 -0.00116 -0.00119 2.08824 A6 2.09834 0.00005 0.00000 -0.00017 -0.00020 2.09814 A7 1.65506 -0.00009 0.00000 -0.00317 -0.00318 1.65188 A8 2.08323 -0.00004 0.00000 0.00033 0.00034 2.08356 A9 2.08917 -0.00007 0.00000 -0.00264 -0.00266 2.08651 A10 1.72884 0.00034 0.00000 0.00485 0.00485 1.73369 A11 1.72135 -0.00013 0.00000 -0.00480 -0.00481 1.71653 A12 2.02350 0.00005 0.00000 0.00367 0.00368 2.02718 A13 1.65506 -0.00009 0.00000 -0.00319 -0.00319 1.65187 A14 2.08323 -0.00004 0.00000 0.00034 0.00034 2.08357 A15 2.08917 -0.00007 0.00000 -0.00265 -0.00267 2.08651 A16 1.72884 0.00034 0.00000 0.00485 0.00485 1.73370 A17 1.72135 -0.00013 0.00000 -0.00480 -0.00482 1.71653 A18 2.02350 0.00005 0.00000 0.00367 0.00368 2.02719 A19 1.86734 -0.00003 0.00000 0.00004 0.00004 1.86738 A20 1.73278 0.00020 0.00000 0.00200 0.00200 1.73478 A21 1.59873 -0.00018 0.00000 -0.00942 -0.00941 1.58932 A22 1.87161 0.00008 0.00000 0.00116 0.00115 1.87276 A23 2.20362 -0.00006 0.00000 0.00207 0.00204 2.20566 A24 2.07837 0.00000 0.00000 0.00125 0.00124 2.07961 A25 1.86734 -0.00003 0.00000 0.00004 0.00004 1.86738 A26 1.73278 0.00020 0.00000 0.00201 0.00201 1.73479 A27 1.59873 -0.00018 0.00000 -0.00943 -0.00942 1.58931 A28 1.87161 0.00008 0.00000 0.00115 0.00115 1.87276 A29 2.20362 -0.00006 0.00000 0.00207 0.00205 2.20566 A30 2.07837 0.00000 0.00000 0.00125 0.00124 2.07961 A31 1.96994 -0.00019 0.00000 -0.00021 -0.00021 1.96973 A32 1.93446 0.00004 0.00000 0.00002 0.00002 1.93448 A33 1.85670 0.00010 0.00000 0.00064 0.00064 1.85734 A34 1.94918 0.00004 0.00000 0.00004 0.00004 1.94922 A35 1.90684 0.00006 0.00000 -0.00066 -0.00065 1.90619 A36 1.83947 -0.00003 0.00000 0.00021 0.00021 1.83968 A37 1.96994 -0.00019 0.00000 -0.00021 -0.00021 1.96973 A38 1.93446 0.00004 0.00000 0.00002 0.00002 1.93448 A39 1.85670 0.00010 0.00000 0.00063 0.00063 1.85733 A40 1.94918 0.00004 0.00000 0.00004 0.00004 1.94922 A41 1.90684 0.00006 0.00000 -0.00066 -0.00065 1.90619 A42 1.83947 -0.00003 0.00000 0.00021 0.00021 1.83968 A43 1.88637 0.00001 0.00000 -0.00079 -0.00079 1.88558 A44 2.27705 -0.00015 0.00000 0.00012 0.00012 2.27716 A45 2.11956 0.00014 0.00000 0.00074 0.00074 2.12030 A46 1.88637 0.00001 0.00000 -0.00079 -0.00079 1.88558 A47 2.27704 -0.00015 0.00000 0.00012 0.00012 2.27716 A48 2.11956 0.00014 0.00000 0.00074 0.00074 2.12030 A49 1.89878 -0.00017 0.00000 0.00001 0.00000 1.89879 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 -2.89752 0.00016 0.00000 0.01066 0.01065 -2.88687 D3 2.89752 -0.00016 0.00000 -0.01067 -0.01066 2.88686 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.18122 0.00006 0.00000 0.00225 0.00225 1.18347 D6 -0.62036 -0.00028 0.00000 -0.00159 -0.00159 -0.62196 D7 2.97533 -0.00017 0.00000 -0.00586 -0.00586 2.96947 D8 -1.71502 0.00025 0.00000 0.01311 0.01310 -1.70191 D9 2.76658 -0.00008 0.00000 0.00927 0.00927 2.77585 D10 0.07909 0.00002 0.00000 0.00500 0.00500 0.08409 D11 -1.18122 -0.00006 0.00000 -0.00225 -0.00225 -1.18347 D12 0.62037 0.00028 0.00000 0.00159 0.00159 0.62196 D13 -2.97533 0.00017 0.00000 0.00587 0.00587 -2.96946 D14 1.71502 -0.00025 0.00000 -0.01312 -0.01311 1.70191 D15 -2.76658 0.00008 0.00000 -0.00927 -0.00927 -2.77585 D16 -0.07909 -0.00002 0.00000 -0.00499 -0.00500 -0.08409 D17 -1.01540 0.00007 0.00000 -0.00236 -0.00236 -1.01776 D18 -2.95860 -0.00009 0.00000 -0.00441 -0.00441 -2.96301 D19 1.23334 -0.00007 0.00000 -0.00402 -0.00401 1.22934 D20 1.09258 0.00008 0.00000 -0.00183 -0.00184 1.09075 D21 -0.85063 -0.00008 0.00000 -0.00388 -0.00389 -0.85451 D22 -2.94187 -0.00007 0.00000 -0.00349 -0.00348 -2.94535 D23 -3.12806 0.00019 0.00000 0.00199 0.00198 -3.12608 D24 1.21192 0.00003 0.00000 -0.00006 -0.00007 1.21185 D25 -0.87932 0.00004 0.00000 0.00034 0.00033 -0.87899 D26 0.58742 0.00016 0.00000 0.00180 0.00180 0.58923 D27 2.78868 0.00009 0.00000 0.00171 0.00171 2.79039 D28 -1.50354 0.00013 0.00000 0.00231 0.00232 -1.50122 D29 -1.17194 0.00008 0.00000 0.00253 0.00253 -1.16940 D30 1.02932 0.00001 0.00000 0.00244 0.00244 1.03176 D31 3.02029 0.00005 0.00000 0.00304 0.00304 3.02334 D32 -2.99170 0.00003 0.00000 0.00436 0.00436 -2.98735 D33 -0.79045 -0.00004 0.00000 0.00426 0.00426 -0.78618 D34 1.20052 0.00000 0.00000 0.00487 0.00487 1.20539 D35 1.01539 -0.00007 0.00000 0.00242 0.00242 1.01781 D36 2.95860 0.00009 0.00000 0.00447 0.00447 2.96306 D37 -1.23335 0.00007 0.00000 0.00408 0.00407 -1.22929 D38 -1.09259 -0.00008 0.00000 0.00188 0.00189 -1.09070 D39 0.85062 0.00008 0.00000 0.00394 0.00394 0.85456 D40 2.94186 0.00007 0.00000 0.00354 0.00354 2.94539 D41 3.12805 -0.00019 0.00000 -0.00195 -0.00193 3.12612 D42 -1.21192 -0.00003 0.00000 0.00011 0.00012 -1.21181 D43 0.87932 -0.00004 0.00000 -0.00029 -0.00029 0.87903 D44 -0.58743 -0.00016 0.00000 -0.00178 -0.00178 -0.58920 D45 -2.78868 -0.00009 0.00000 -0.00168 -0.00168 -2.79036 D46 1.50353 -0.00013 0.00000 -0.00229 -0.00229 1.50124 D47 1.17193 -0.00008 0.00000 -0.00251 -0.00251 1.16942 D48 -1.02932 -0.00001 0.00000 -0.00242 -0.00242 -1.03174 D49 -3.02030 -0.00005 0.00000 -0.00302 -0.00302 -3.02332 D50 2.99170 -0.00003 0.00000 -0.00434 -0.00434 2.98737 D51 0.79044 0.00004 0.00000 -0.00424 -0.00424 0.78621 D52 -1.20053 0.00000 0.00000 -0.00485 -0.00485 -1.20537 D53 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D54 -1.84559 -0.00025 0.00000 -0.00277 -0.00277 -1.84836 D55 1.83416 -0.00030 0.00000 -0.01159 -0.01160 1.82256 D56 1.84560 0.00025 0.00000 0.00270 0.00270 1.84830 D57 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D58 -2.60343 -0.00005 0.00000 -0.00886 -0.00887 -2.61230 D59 -1.83414 0.00030 0.00000 0.01151 0.01152 -1.82262 D60 2.60345 0.00005 0.00000 0.00877 0.00878 2.61223 D61 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D62 1.85973 0.00014 0.00000 0.00413 0.00413 1.86386 D63 -1.25934 0.00005 0.00000 0.00024 0.00024 -1.25910 D64 -0.08009 0.00006 0.00000 0.00295 0.00295 -0.07714 D65 3.08402 -0.00002 0.00000 -0.00094 -0.00094 3.08308 D66 -2.72908 0.00004 0.00000 -0.00542 -0.00541 -2.73449 D67 0.43504 -0.00005 0.00000 -0.00931 -0.00931 0.42573 D68 -1.85974 -0.00014 0.00000 -0.00406 -0.00406 -1.86380 D69 1.25933 -0.00005 0.00000 -0.00017 -0.00017 1.25916 D70 0.08008 -0.00006 0.00000 -0.00288 -0.00288 0.07720 D71 -3.08403 0.00002 0.00000 0.00101 0.00101 -3.08303 D72 2.72906 -0.00004 0.00000 0.00549 0.00549 2.73455 D73 -0.43505 0.00005 0.00000 0.00938 0.00938 -0.42567 D74 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D75 -2.19334 0.00007 0.00000 0.00009 0.00009 -2.19325 D76 2.06184 0.00005 0.00000 0.00021 0.00021 2.06205 D77 2.19335 -0.00007 0.00000 -0.00013 -0.00013 2.19322 D78 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D79 -2.02800 -0.00003 0.00000 0.00010 0.00010 -2.02790 D80 -2.06184 -0.00005 0.00000 -0.00025 -0.00025 -2.06209 D81 2.02801 0.00003 0.00000 -0.00014 -0.00014 2.02786 D82 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D83 0.13163 -0.00012 0.00000 -0.00486 -0.00486 0.12677 D84 -3.03005 -0.00005 0.00000 -0.00140 -0.00140 -3.03145 D85 -0.13163 0.00012 0.00000 0.00484 0.00484 -0.12679 D86 3.03005 0.00005 0.00000 0.00138 0.00138 3.03143 Item Value Threshold Converged? Maximum Force 0.003198 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.020035 0.001800 NO RMS Displacement 0.006028 0.001200 NO Predicted change in Energy=-4.055088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718723 2.406553 0.702678 2 6 0 0.718708 2.406551 -0.702688 3 6 0 -0.105508 1.501069 1.367226 4 6 0 -0.105531 1.501059 -1.367218 5 6 0 1.069201 -0.343742 0.698866 6 6 0 1.069215 -0.343732 -0.698868 7 6 0 -1.457711 1.157474 -0.779098 8 1 0 -0.003585 1.372026 -2.443650 9 6 0 -1.457702 1.157492 0.779129 10 1 0 -1.828536 0.211524 -1.183044 11 1 0 -2.156867 1.923002 -1.140477 12 1 0 -1.828538 0.211559 1.183102 13 1 0 -2.156840 1.923041 1.140497 14 1 0 -0.003551 1.372039 2.443658 15 6 0 0.131259 -1.399747 1.138800 16 1 0 1.896102 -0.074108 1.339532 17 6 0 0.131319 -1.399763 -1.138834 18 1 0 1.896117 -0.074057 -1.339514 19 8 0 -0.482664 -1.936391 -0.000029 20 1 0 1.510631 2.922684 1.240682 21 1 0 1.510606 2.922680 -1.240708 22 8 0 -0.143027 -1.789272 -2.242403 23 8 0 -0.143159 -1.789227 2.242362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405366 0.000000 3 C 1.393155 2.404948 0.000000 4 C 2.404949 1.393157 2.734444 0.000000 5 C 2.772539 3.106656 2.286914 3.008652 0.000000 6 C 3.106645 2.772531 3.008656 2.286914 1.397734 7 C 2.914228 2.510544 2.559926 1.514043 3.289880 8 H 3.389890 2.150093 3.814423 1.088921 3.737664 9 C 2.510542 2.914222 1.514046 2.559923 2.940304 10 H 3.855208 3.396665 3.337010 2.159992 3.499541 11 H 3.449646 2.948629 3.267213 2.106520 4.350727 12 H 3.396667 3.855212 2.159994 3.337019 2.989939 13 H 2.948615 3.449622 2.106521 3.267197 3.967453 14 H 2.150095 3.389892 1.088921 3.814423 2.671891 15 C 3.875982 4.268967 2.919413 3.840686 1.479332 16 H 2.818773 3.422073 2.547232 3.716743 1.080241 17 C 4.268987 3.875987 3.840736 2.919422 2.317745 18 H 3.422022 2.818733 3.716715 2.547225 2.216194 19 O 4.560514 4.560501 3.718571 3.718534 2.330937 20 H 1.087639 2.161069 2.156132 3.381440 3.340354 21 H 2.161069 1.087639 3.381439 2.156133 3.824435 22 O 5.198179 4.551729 4.884381 3.404943 3.494298 23 O 4.551707 5.198143 3.404898 4.884308 2.437545 6 7 8 9 10 6 C 0.000000 7 C 2.940308 0.000000 8 H 2.671889 2.220642 0.000000 9 C 3.289903 1.558227 3.542144 0.000000 10 H 2.989933 1.093391 2.503265 2.209637 0.000000 11 H 3.967456 1.097928 2.576521 2.181679 1.743206 12 H 3.499590 2.209637 4.222614 1.093391 2.366146 13 H 4.350742 2.181679 4.217374 1.097928 2.904465 14 H 3.737669 3.542144 4.887309 2.220641 4.222599 15 C 2.317747 3.569670 4.531540 3.032101 3.439180 16 H 2.216193 4.153727 4.473542 3.616475 4.507539 17 C 1.479331 3.032143 3.066522 3.569751 2.537565 18 H 1.080241 3.616476 2.630426 4.153729 3.738861 19 O 2.330937 3.336115 4.140824 3.336150 2.797220 20 H 3.824418 4.000816 4.274540 3.484241 4.937091 21 H 3.340339 3.484243 2.478785 4.000811 4.301577 22 O 2.437544 3.543017 3.170764 4.420571 2.822476 23 O 3.494301 4.420443 5.654354 3.542913 4.310095 11 12 13 14 15 11 H 0.000000 12 H 2.904455 0.000000 13 H 2.280975 1.743207 0.000000 14 H 4.217388 2.503257 2.576526 0.000000 15 C 4.633712 2.537533 4.034393 3.066534 0.000000 16 H 5.154168 3.738852 4.522671 2.630421 2.216367 17 C 4.034423 3.439300 4.633795 4.531592 2.277634 18 H 4.522670 4.507574 5.154156 4.473514 3.318768 19 O 4.358726 2.797296 4.358771 4.140878 1.400650 20 H 4.485512 4.301577 3.802587 2.478790 4.538332 21 H 3.802599 4.937096 4.485486 4.274543 5.123284 22 O 4.364719 4.310262 5.411167 5.654425 3.414601 23 O 5.411032 2.822354 4.364626 3.170744 1.202019 16 17 18 19 20 16 H 0.000000 17 C 3.318752 0.000000 18 H 2.679046 2.216366 0.000000 19 O 3.304701 1.400650 3.304710 0.000000 20 H 3.023098 5.123294 3.973219 5.396592 0.000000 21 H 3.973284 4.538318 3.023048 5.396572 2.481390 22 O 4.464314 1.202019 2.813411 2.272716 6.088432 23 O 2.813418 3.414602 4.464336 2.272716 5.093181 21 22 23 21 H 0.000000 22 O 5.093171 0.000000 23 O 6.088415 4.484766 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330789 0.702590 -0.706107 2 6 0 -2.330744 -0.702776 -0.706046 3 6 0 -1.409529 1.367193 0.100407 4 6 0 -1.409437 -1.367251 0.100520 5 6 0 0.412201 0.698847 -1.109794 6 6 0 0.412233 -0.698886 -1.109762 7 6 0 -1.039741 -0.779076 1.445772 8 1 0 -1.282370 -2.443683 -0.003871 9 6 0 -1.039806 0.779151 1.445712 10 1 0 -0.086774 -1.182982 1.798217 11 1 0 -1.791572 -1.140454 2.159637 12 1 0 -0.086879 1.183164 1.798142 13 1 0 -1.791680 1.140520 2.159536 14 1 0 -1.282531 2.443625 -0.004065 15 6 0 1.486163 1.138844 -0.192498 16 1 0 0.126581 1.339478 -1.931338 17 6 0 1.486246 -1.138790 -0.192484 18 1 0 0.126610 -1.339569 -1.931264 19 8 0 2.034633 0.000051 0.410952 20 1 0 -2.862180 1.240552 -1.487886 21 1 0 -2.862100 -1.240838 -1.487780 22 8 0 1.881029 -2.242339 0.074303 23 8 0 1.880853 2.242427 0.074287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1953962 0.8570734 0.6604105 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0259779003 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000014 0.001347 -0.000017 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679293982 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 -0.000827858 -0.000741635 -0.001620692 2 6 -0.000828028 -0.000742334 0.001620648 3 6 0.001397028 0.000495033 0.000473643 4 6 0.001398899 0.000496296 -0.000473902 5 6 -0.000092437 0.000168906 0.000863591 6 6 -0.000091883 0.000167883 -0.000863090 7 6 -0.000086590 0.000174086 -0.000029916 8 1 -0.000181006 0.000097966 0.000958898 9 6 -0.000086097 0.000174556 0.000030216 10 1 0.000057198 -0.000154430 -0.000032536 11 1 -0.000039584 -0.000000476 0.000022706 12 1 0.000057303 -0.000154280 0.000032602 13 1 -0.000039590 -0.000000493 -0.000022662 14 1 -0.000180578 0.000098178 -0.000959026 15 6 -0.000054424 -0.000269565 -0.000423483 16 1 0.000006803 -0.000050726 -0.000103050 17 6 -0.000056424 -0.000267462 0.000422344 18 1 0.000007638 -0.000052153 0.000103347 19 8 0.000118764 0.000116541 0.000000342 20 1 -0.000105416 0.000081615 0.000046697 21 1 -0.000105534 0.000081591 -0.000046833 22 8 -0.000134101 0.000140508 -0.000140732 23 8 -0.000134084 0.000140395 0.000140889 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620692 RMS 0.000495162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001477951 RMS 0.000226714 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02841 0.00030 0.00196 0.00317 0.01129 Eigenvalues --- 0.01343 0.01402 0.01980 0.01986 0.02391 Eigenvalues --- 0.02613 0.02758 0.02823 0.03603 0.03609 Eigenvalues --- 0.03836 0.03937 0.03954 0.04089 0.04200 Eigenvalues --- 0.04408 0.04624 0.05192 0.05820 0.06933 Eigenvalues --- 0.07126 0.07242 0.07458 0.07936 0.08268 Eigenvalues --- 0.10178 0.10474 0.10797 0.10821 0.10857 Eigenvalues --- 0.12230 0.15507 0.16073 0.17927 0.20985 Eigenvalues --- 0.21032 0.21153 0.22025 0.23451 0.23905 Eigenvalues --- 0.24226 0.24893 0.27099 0.28467 0.28857 Eigenvalues --- 0.28979 0.29153 0.29359 0.29448 0.29548 Eigenvalues --- 0.30541 0.30571 0.34675 0.34780 0.36962 Eigenvalues --- 0.74359 0.76475 1.023531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D73 D67 D60 1 0.58956 0.58955 0.12737 -0.12736 0.12382 D58 D12 D6 D44 D26 1 -0.12376 -0.10745 0.10744 0.10471 -0.10467 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.29465 0.06049 -0.00024 -0.02841 2 R2 -0.05385 -0.09314 -0.00001 0.00030 3 R3 -0.00266 0.00169 0.00033 0.00196 4 R4 -0.05385 -0.09317 0.00000 0.00317 5 R5 -0.00266 0.00169 -0.00001 0.01129 6 R6 -0.28272 0.58955 0.00000 0.01343 7 R7 -0.02588 -0.00809 0.00000 0.01402 8 R8 -0.17016 0.03613 0.00018 0.01980 9 R9 -0.28272 0.58956 0.00000 0.01986 10 R10 -0.02588 -0.00806 -0.00013 0.02391 11 R11 -0.17016 0.03613 0.00000 0.02613 12 R12 0.08265 -0.07033 0.00016 0.02758 13 R13 -0.01424 -0.01383 0.00000 0.02823 14 R14 -0.01963 -0.00251 0.00000 0.03603 15 R15 -0.01424 -0.01384 -0.00009 0.03609 16 R16 -0.01963 -0.00251 0.00000 0.03836 17 R17 0.02508 0.01309 0.00024 0.03937 18 R18 -0.01313 0.00265 0.00000 0.03954 19 R19 -0.01022 0.00460 0.00000 0.04089 20 R20 -0.01313 0.00264 0.00003 0.04200 21 R21 -0.01021 0.00460 0.00012 0.04408 22 R22 -0.09852 0.03621 0.00000 0.04624 23 R23 -0.05008 0.01406 0.00037 0.05192 24 R24 -0.09852 0.03622 0.00000 0.05820 25 R25 -0.05008 0.01406 0.00026 0.06933 26 A1 -0.02212 0.02271 0.00000 0.07126 27 A2 0.00867 -0.01646 0.00000 0.07242 28 A3 -0.00713 -0.00462 0.00003 0.07458 29 A4 -0.02212 0.02271 0.00000 0.07936 30 A5 0.00867 -0.01646 -0.00029 0.08268 31 A6 -0.00713 -0.00462 -0.00069 0.10178 32 A7 -0.05892 -0.01115 0.00000 0.10474 33 A8 0.01104 0.02385 0.00032 0.10797 34 A9 -0.11004 0.02512 0.00000 0.10821 35 A10 0.00875 -0.06669 0.00001 0.10857 36 A11 -0.01751 -0.03766 0.00000 0.12230 37 A12 0.12687 0.00144 -0.00047 0.15507 38 A13 -0.05892 -0.01115 0.00000 0.16073 39 A14 0.01104 0.02385 0.00000 0.17927 40 A15 -0.11004 0.02514 -0.00099 0.20985 41 A16 0.00876 -0.06670 0.00000 0.21032 42 A17 -0.01751 -0.03765 -0.00005 0.21153 43 A18 0.12687 0.00141 0.00000 0.22025 44 A19 0.02704 -0.02390 0.00000 0.23451 45 A20 -0.06001 -0.04241 0.00000 0.23905 46 A21 -0.07721 -0.04409 0.00000 0.24226 47 A22 -0.03408 0.02385 0.00104 0.24893 48 A23 0.06874 0.00626 0.00021 0.27099 49 A24 0.02453 0.02869 0.00000 0.28467 50 A25 0.02704 -0.02391 0.00027 0.28857 51 A26 -0.06001 -0.04247 0.00000 0.28979 52 A27 -0.07721 -0.04406 -0.00021 0.29153 53 A28 -0.03408 0.02387 0.00041 0.29359 54 A29 0.06874 0.00626 0.00000 0.29448 55 A30 0.02453 0.02869 -0.00113 0.29548 56 A31 0.02578 0.01326 0.00000 0.30541 57 A32 -0.07564 0.01356 -0.00078 0.30571 58 A33 0.05157 -0.02071 -0.00012 0.34675 59 A34 0.05125 -0.00358 0.00000 0.34780 60 A35 -0.04723 -0.00704 0.00021 0.36962 61 A36 -0.00817 0.00238 0.00000 0.74359 62 A37 0.02578 0.01325 0.00023 0.76475 63 A38 -0.07564 0.01356 -0.00155 1.02353 64 A39 0.05157 -0.02071 0.000001000.00000 65 A40 0.05125 -0.00358 0.000001000.00000 66 A41 -0.04723 -0.00704 0.000001000.00000 67 A42 -0.00817 0.00238 0.000001000.00000 68 A43 0.01111 -0.01956 0.000001000.00000 69 A44 -0.19842 0.04704 0.000001000.00000 70 A45 0.18511 -0.02699 0.000001000.00000 71 A46 0.01111 -0.01957 0.000001000.00000 72 A47 -0.19842 0.04705 0.000001000.00000 73 A48 0.18511 -0.02700 0.000001000.00000 74 A49 0.03406 -0.00655 0.000001000.00000 75 D1 0.00000 0.00000 0.000001000.00000 76 D2 0.09045 -0.00645 0.000001000.00000 77 D3 -0.09045 0.00644 0.000001000.00000 78 D4 0.00000 -0.00001 0.000001000.00000 79 D5 0.01145 0.02806 0.000001000.00000 80 D6 0.03406 0.10744 0.000001000.00000 81 D7 -0.06703 -0.01738 0.000001000.00000 82 D8 0.10007 0.02333 0.000001000.00000 83 D9 0.12268 0.10271 0.000001000.00000 84 D10 0.02159 -0.02211 0.000001000.00000 85 D11 -0.01145 -0.02807 0.000001000.00000 86 D12 -0.03406 -0.10745 0.000001000.00000 87 D13 0.06703 0.01737 0.000001000.00000 88 D14 -0.10007 -0.02333 0.000001000.00000 89 D15 -0.12268 -0.10272 0.000001000.00000 90 D16 -0.02159 0.02210 0.000001000.00000 91 D17 -0.04040 0.01327 0.000001000.00000 92 D18 0.01221 0.01114 0.000001000.00000 93 D19 0.00969 -0.00433 0.000001000.00000 94 D20 -0.04145 0.02235 0.000001000.00000 95 D21 0.01115 0.02022 0.000001000.00000 96 D22 0.00864 0.00475 0.000001000.00000 97 D23 0.08872 -0.00322 0.000001000.00000 98 D24 0.14133 -0.00535 0.000001000.00000 99 D25 0.13881 -0.02082 0.000001000.00000 100 D26 -0.01647 -0.10467 0.000001000.00000 101 D27 0.01158 -0.08829 0.000001000.00000 102 D28 -0.00705 -0.09015 0.000001000.00000 103 D29 0.04473 -0.05775 0.000001000.00000 104 D30 0.07278 -0.04137 0.000001000.00000 105 D31 0.05416 -0.04324 0.000001000.00000 106 D32 0.02289 0.02174 0.000001000.00000 107 D33 0.05093 0.03812 0.000001000.00000 108 D34 0.03231 0.03625 0.000001000.00000 109 D35 0.04041 -0.01324 0.000001000.00000 110 D36 -0.01219 -0.01111 0.000001000.00000 111 D37 -0.00968 0.00435 0.000001000.00000 112 D38 0.04147 -0.02231 0.000001000.00000 113 D39 -0.01114 -0.02019 0.000001000.00000 114 D40 -0.00862 -0.00472 0.000001000.00000 115 D41 -0.08871 0.00329 0.000001000.00000 116 D42 -0.14132 0.00541 0.000001000.00000 117 D43 -0.13880 0.02088 0.000001000.00000 118 D44 0.01648 0.10471 0.000001000.00000 119 D45 -0.01157 0.08832 0.000001000.00000 120 D46 0.00705 0.09019 0.000001000.00000 121 D47 -0.04473 0.05778 0.000001000.00000 122 D48 -0.07277 0.04139 0.000001000.00000 123 D49 -0.05415 0.04326 0.000001000.00000 124 D50 -0.02288 -0.02172 0.000001000.00000 125 D51 -0.05093 -0.03811 0.000001000.00000 126 D52 -0.03230 -0.03624 0.000001000.00000 127 D53 -0.00001 -0.00001 0.000001000.00000 128 D54 0.07015 0.04782 0.000001000.00000 129 D55 -0.04612 -0.07599 0.000001000.00000 130 D56 -0.07017 -0.04778 0.000001000.00000 131 D57 -0.00001 0.00005 0.000001000.00000 132 D58 -0.11629 -0.12376 0.000001000.00000 133 D59 0.04610 0.07599 0.000001000.00000 134 D60 0.11627 0.12382 0.000001000.00000 135 D61 -0.00001 0.00001 0.000001000.00000 136 D62 -0.05246 -0.02764 0.000001000.00000 137 D63 0.08400 -0.05786 0.000001000.00000 138 D64 -0.04784 0.00817 0.000001000.00000 139 D65 0.08863 -0.02206 0.000001000.00000 140 D66 -0.17183 -0.09714 0.000001000.00000 141 D67 -0.03536 -0.12736 0.000001000.00000 142 D68 0.05248 0.02758 0.000001000.00000 143 D69 -0.08398 0.05787 0.000001000.00000 144 D70 0.04786 -0.00825 0.000001000.00000 145 D71 -0.08861 0.02204 0.000001000.00000 146 D72 0.17184 0.09708 0.000001000.00000 147 D73 0.03538 0.12737 0.000001000.00000 148 D74 -0.00001 -0.00002 0.000001000.00000 149 D75 0.03999 -0.02586 0.000001000.00000 150 D76 0.04909 -0.02236 0.000001000.00000 151 D77 -0.04000 0.02581 0.000001000.00000 152 D78 -0.00001 -0.00002 0.000001000.00000 153 D79 0.00909 0.00348 0.000001000.00000 154 D80 -0.04910 0.02232 0.000001000.00000 155 D81 -0.00910 -0.00352 0.000001000.00000 156 D82 -0.00001 -0.00002 0.000001000.00000 157 D83 0.08325 -0.01504 0.000001000.00000 158 D84 -0.04318 0.01286 0.000001000.00000 159 D85 -0.08326 0.01508 0.000001000.00000 160 D86 0.04317 -0.01288 0.000001000.00000 RFO step: Lambda0=1.959693721D-06 Lambda=-8.85494683D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01357838 RMS(Int)= 0.00017211 Iteration 2 RMS(Cart)= 0.00014782 RMS(Int)= 0.00007756 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65576 -0.00148 0.00000 -0.00934 -0.00926 2.64650 R2 2.63268 -0.00094 0.00000 -0.00981 -0.00977 2.62291 R3 2.05534 -0.00002 0.00000 0.00025 0.00025 2.05559 R4 2.63268 -0.00094 0.00000 -0.00965 -0.00961 2.62308 R5 2.05534 -0.00002 0.00000 0.00024 0.00024 2.05558 R6 4.32164 -0.00023 0.00000 -0.01485 -0.01486 4.30678 R7 2.86113 -0.00006 0.00000 0.00134 0.00132 2.86245 R8 2.05776 -0.00098 0.00000 -0.01678 -0.01678 2.04098 R9 4.32164 -0.00023 0.00000 -0.01419 -0.01420 4.30744 R10 2.86113 -0.00006 0.00000 0.00089 0.00087 2.86200 R11 2.05776 -0.00098 0.00000 -0.01679 -0.01679 2.04098 R12 2.64133 0.00018 0.00000 0.00443 0.00446 2.64579 R13 2.79553 0.00004 0.00000 -0.00009 -0.00007 2.79546 R14 2.04136 -0.00007 0.00000 -0.00222 -0.00222 2.03914 R15 2.79553 0.00004 0.00000 -0.00040 -0.00037 2.79516 R16 2.04136 -0.00007 0.00000 -0.00235 -0.00235 2.03901 R17 2.94462 -0.00027 0.00000 -0.00010 -0.00015 2.94447 R18 2.06621 0.00013 0.00000 0.00053 0.00053 2.06674 R19 2.07478 0.00002 0.00000 -0.00067 -0.00067 2.07411 R20 2.06621 0.00013 0.00000 0.00047 0.00047 2.06668 R21 2.07478 0.00002 0.00000 -0.00067 -0.00067 2.07412 R22 2.64684 -0.00002 0.00000 -0.00476 -0.00482 2.64202 R23 2.27149 0.00011 0.00000 -0.00135 -0.00135 2.27013 R24 2.64685 -0.00002 0.00000 -0.00460 -0.00465 2.64220 R25 2.27149 0.00011 0.00000 -0.00137 -0.00137 2.27012 A1 2.06804 0.00029 0.00000 0.00199 0.00196 2.07000 A2 2.08824 -0.00010 0.00000 -0.00714 -0.00752 2.08072 A3 2.09814 -0.00017 0.00000 -0.00451 -0.00490 2.09324 A4 2.06804 0.00029 0.00000 0.00195 0.00191 2.06995 A5 2.08824 -0.00010 0.00000 -0.00729 -0.00769 2.08055 A6 2.09814 -0.00017 0.00000 -0.00459 -0.00500 2.09314 A7 1.65188 0.00018 0.00000 0.00388 0.00390 1.65578 A8 2.08356 -0.00017 0.00000 -0.00325 -0.00323 2.08034 A9 2.08651 0.00024 0.00000 0.00682 0.00680 2.09331 A10 1.73369 -0.00003 0.00000 0.00186 0.00187 1.73556 A11 1.71653 -0.00007 0.00000 -0.01249 -0.01250 1.70403 A12 2.02718 -0.00011 0.00000 -0.00063 -0.00066 2.02652 A13 1.65187 0.00018 0.00000 0.00283 0.00284 1.65472 A14 2.08357 -0.00017 0.00000 -0.00249 -0.00246 2.08111 A15 2.08651 0.00024 0.00000 0.00632 0.00629 2.09280 A16 1.73370 -0.00003 0.00000 0.00198 0.00199 1.73569 A17 1.71653 -0.00007 0.00000 -0.01265 -0.01266 1.70387 A18 2.02719 -0.00011 0.00000 -0.00042 -0.00045 2.02673 A19 1.86738 -0.00013 0.00000 -0.00027 -0.00029 1.86709 A20 1.73478 0.00004 0.00000 -0.00873 -0.00870 1.72608 A21 1.58932 0.00009 0.00000 -0.01931 -0.01921 1.57011 A22 1.87276 -0.00001 0.00000 -0.00185 -0.00191 1.87085 A23 2.20566 -0.00012 0.00000 0.00756 0.00738 2.21304 A24 2.07961 0.00014 0.00000 0.00999 0.00973 2.08934 A25 1.86738 -0.00013 0.00000 -0.00104 -0.00106 1.86632 A26 1.73479 0.00004 0.00000 -0.00818 -0.00816 1.72662 A27 1.58931 0.00009 0.00000 -0.01994 -0.01983 1.56948 A28 1.87276 -0.00001 0.00000 -0.00201 -0.00206 1.87070 A29 2.20566 -0.00012 0.00000 0.00786 0.00766 2.21332 A30 2.07961 0.00014 0.00000 0.01036 0.01010 2.08971 A31 1.96973 -0.00014 0.00000 -0.00190 -0.00190 1.96783 A32 1.93448 -0.00002 0.00000 -0.00258 -0.00258 1.93190 A33 1.85734 0.00010 0.00000 0.00415 0.00415 1.86149 A34 1.94922 0.00013 0.00000 0.00479 0.00479 1.95401 A35 1.90619 -0.00007 0.00000 -0.00507 -0.00507 1.90112 A36 1.83968 0.00000 0.00000 0.00065 0.00065 1.84033 A37 1.96973 -0.00014 0.00000 -0.00199 -0.00200 1.96773 A38 1.93448 -0.00002 0.00000 -0.00241 -0.00240 1.93207 A39 1.85733 0.00010 0.00000 0.00374 0.00374 1.86107 A40 1.94922 0.00013 0.00000 0.00494 0.00494 1.95416 A41 1.90619 -0.00007 0.00000 -0.00516 -0.00515 1.90104 A42 1.83968 0.00000 0.00000 0.00091 0.00092 1.84060 A43 1.88558 -0.00004 0.00000 0.00287 0.00284 1.88842 A44 2.27716 -0.00005 0.00000 -0.00734 -0.00734 2.26983 A45 2.12030 0.00009 0.00000 0.00437 0.00437 2.12467 A46 1.88558 -0.00004 0.00000 0.00288 0.00287 1.88845 A47 2.27716 -0.00005 0.00000 -0.00725 -0.00726 2.26990 A48 2.12030 0.00009 0.00000 0.00427 0.00426 2.12456 A49 1.89879 0.00011 0.00000 0.00104 0.00094 1.89973 D1 -0.00001 0.00000 0.00000 -0.00096 -0.00096 -0.00097 D2 -2.88687 -0.00004 0.00000 0.04279 0.04271 -2.84415 D3 2.88686 0.00004 0.00000 -0.04355 -0.04348 2.84338 D4 0.00000 0.00000 0.00000 0.00019 0.00019 0.00019 D5 1.18347 -0.00004 0.00000 -0.00183 -0.00183 1.18164 D6 -0.62196 -0.00008 0.00000 -0.00562 -0.00563 -0.62758 D7 2.96947 0.00003 0.00000 -0.01270 -0.01271 2.95676 D8 -1.70191 -0.00009 0.00000 0.04139 0.04139 -1.66053 D9 2.77585 -0.00013 0.00000 0.03760 0.03759 2.81344 D10 0.08409 -0.00001 0.00000 0.03053 0.03051 0.11460 D11 -1.18347 0.00004 0.00000 0.00199 0.00198 -1.18148 D12 0.62196 0.00008 0.00000 0.00546 0.00546 0.62742 D13 -2.96946 -0.00003 0.00000 0.01377 0.01378 -2.95568 D14 1.70191 0.00009 0.00000 -0.04241 -0.04241 1.65950 D15 -2.77585 0.00013 0.00000 -0.03894 -0.03893 -2.81478 D16 -0.08409 0.00001 0.00000 -0.03063 -0.03061 -0.11470 D17 -1.01776 0.00035 0.00000 0.00660 0.00657 -1.01119 D18 -2.96301 0.00038 0.00000 0.01213 0.01212 -2.95089 D19 1.22934 0.00022 0.00000 0.00683 0.00678 1.23611 D20 1.09075 0.00021 0.00000 0.00453 0.00454 1.09529 D21 -0.85451 0.00025 0.00000 0.01006 0.01010 -0.84441 D22 -2.94535 0.00008 0.00000 0.00477 0.00475 -2.94059 D23 -3.12608 0.00007 0.00000 0.00102 0.00102 -3.12506 D24 1.21185 0.00011 0.00000 0.00655 0.00658 1.21843 D25 -0.87899 -0.00006 0.00000 0.00126 0.00123 -0.87775 D26 0.58923 -0.00006 0.00000 0.00627 0.00627 0.59549 D27 2.79039 -0.00001 0.00000 0.00938 0.00939 2.79978 D28 -1.50122 0.00004 0.00000 0.01132 0.01133 -1.48989 D29 -1.16940 -0.00021 0.00000 0.00145 0.00144 -1.16797 D30 1.03176 -0.00016 0.00000 0.00457 0.00456 1.03632 D31 3.02334 -0.00011 0.00000 0.00651 0.00650 3.02984 D32 -2.98735 -0.00009 0.00000 0.01501 0.01500 -2.97235 D33 -0.78618 -0.00004 0.00000 0.01813 0.01812 -0.76806 D34 1.20539 0.00001 0.00000 0.02007 0.02006 1.22545 D35 1.01781 -0.00035 0.00000 -0.00005 -0.00002 1.01779 D36 2.96306 -0.00038 0.00000 -0.00576 -0.00575 2.95731 D37 -1.22929 -0.00022 0.00000 -0.00015 -0.00010 -1.22939 D38 -1.09070 -0.00021 0.00000 0.00146 0.00145 -1.08925 D39 0.85456 -0.00025 0.00000 -0.00425 -0.00428 0.85027 D40 2.94539 -0.00008 0.00000 0.00136 0.00137 2.94676 D41 3.12612 -0.00007 0.00000 0.00476 0.00476 3.13088 D42 -1.21181 -0.00011 0.00000 -0.00095 -0.00097 -1.21278 D43 0.87903 0.00006 0.00000 0.00466 0.00468 0.88371 D44 -0.58920 0.00006 0.00000 -0.00154 -0.00154 -0.59075 D45 -2.79036 0.00001 0.00000 -0.00439 -0.00441 -2.79477 D46 1.50124 -0.00004 0.00000 -0.00616 -0.00618 1.49507 D47 1.16942 0.00021 0.00000 0.00231 0.00233 1.17175 D48 -1.03174 0.00016 0.00000 -0.00054 -0.00053 -1.03227 D49 -3.02332 0.00011 0.00000 -0.00231 -0.00230 -3.02562 D50 2.98737 0.00009 0.00000 -0.01130 -0.01128 2.97608 D51 0.78621 0.00004 0.00000 -0.01415 -0.01415 0.77206 D52 -1.20537 -0.00001 0.00000 -0.01592 -0.01592 -1.22129 D53 -0.00003 0.00000 0.00000 -0.00366 -0.00365 -0.00368 D54 -1.84836 0.00002 0.00000 0.00678 0.00677 -1.84159 D55 1.82256 -0.00005 0.00000 -0.02729 -0.02733 1.79523 D56 1.84830 -0.00002 0.00000 -0.01433 -0.01431 1.83399 D57 -0.00003 0.00000 0.00000 -0.00389 -0.00389 -0.00392 D58 -2.61230 -0.00007 0.00000 -0.03796 -0.03798 -2.65028 D59 -1.82262 0.00006 0.00000 0.01865 0.01868 -1.80394 D60 2.61223 0.00007 0.00000 0.02908 0.02910 2.64133 D61 -0.00004 0.00000 0.00000 -0.00499 -0.00499 -0.00503 D62 1.86386 -0.00012 0.00000 0.01102 0.01103 1.87489 D63 -1.25910 -0.00001 0.00000 0.01752 0.01753 -1.24157 D64 -0.07714 0.00001 0.00000 0.01534 0.01534 -0.06180 D65 3.08308 0.00012 0.00000 0.02185 0.02184 3.10492 D66 -2.73449 0.00003 0.00000 -0.01430 -0.01437 -2.74886 D67 0.42573 0.00014 0.00000 -0.00780 -0.00787 0.41787 D68 -1.86380 0.00012 0.00000 -0.00384 -0.00385 -1.86765 D69 1.25916 0.00001 0.00000 -0.01055 -0.01056 1.24860 D70 0.07720 -0.00001 0.00000 -0.00884 -0.00883 0.06837 D71 -3.08303 -0.00012 0.00000 -0.01554 -0.01554 -3.09856 D72 2.73455 -0.00003 0.00000 0.02181 0.02188 2.75644 D73 -0.42567 -0.00014 0.00000 0.01510 0.01517 -0.41050 D74 -0.00002 0.00000 0.00000 -0.00326 -0.00326 -0.00328 D75 -2.19325 0.00003 0.00000 -0.00242 -0.00242 -2.19567 D76 2.06205 -0.00001 0.00000 -0.00325 -0.00324 2.05881 D77 2.19322 -0.00003 0.00000 -0.00438 -0.00438 2.18884 D78 -0.00002 0.00000 0.00000 -0.00354 -0.00354 -0.00356 D79 -2.02790 -0.00004 0.00000 -0.00437 -0.00436 -2.03226 D80 -2.06209 0.00001 0.00000 -0.00391 -0.00391 -2.06600 D81 2.02786 0.00004 0.00000 -0.00307 -0.00307 2.02479 D82 -0.00002 0.00000 0.00000 -0.00390 -0.00390 -0.00391 D83 0.12677 0.00000 0.00000 -0.02096 -0.02097 0.10579 D84 -3.03145 -0.00011 0.00000 -0.02691 -0.02698 -3.05842 D85 -0.12679 0.00001 0.00000 0.01855 0.01856 -0.10823 D86 3.03143 0.00011 0.00000 0.02468 0.02474 3.05617 Item Value Threshold Converged? Maximum Force 0.001478 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.060276 0.001800 NO RMS Displacement 0.013595 0.001200 NO Predicted change in Energy=-4.466445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710829 2.404432 0.699617 2 6 0 0.708849 2.404333 -0.700850 3 6 0 -0.101715 1.497154 1.365293 4 6 0 -0.104766 1.496093 -1.364082 5 6 0 1.072975 -0.339002 0.699934 6 6 0 1.075110 -0.337688 -0.700158 7 6 0 -1.456691 1.147836 -0.776936 8 1 0 0.001082 1.356475 -2.429814 9 6 0 -1.455753 1.150935 0.781208 10 1 0 -1.822276 0.200758 -1.183763 11 1 0 -2.160640 1.910468 -1.134028 12 1 0 -1.824174 0.206875 1.192379 13 1 0 -2.156303 1.917754 1.136017 14 1 0 0.005956 1.357979 2.430903 15 6 0 0.124295 -1.387452 1.134748 16 1 0 1.886841 -0.052166 1.347799 17 6 0 0.131935 -1.388967 -1.139561 18 1 0 1.889267 -0.045622 -1.345200 19 8 0 -0.477477 -1.931282 -0.004023 20 1 0 1.524589 2.894725 1.229382 21 1 0 1.521276 2.894438 -1.232824 22 8 0 -0.148975 -1.762036 -2.246364 23 8 0 -0.165571 -1.757330 2.240323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400468 0.000000 3 C 1.387986 2.397694 0.000000 4 C 2.397734 1.388073 2.729377 0.000000 5 C 2.767233 3.101720 2.279050 3.002467 0.000000 6 C 3.100208 2.766374 3.002940 2.279398 1.400094 7 C 2.908159 2.504824 2.558736 1.514504 3.284972 8 H 3.375692 2.142022 3.799105 1.080039 3.717381 9 C 2.504394 2.907406 1.514742 2.558626 2.936151 10 H 3.849665 3.390508 3.337463 2.158760 3.496016 11 H 3.442614 2.943725 3.264446 2.109798 4.345089 12 H 3.390916 3.850889 2.159070 3.339751 2.988973 13 H 2.940705 3.438014 2.109692 3.261456 3.963754 14 H 2.142256 3.375914 1.080040 3.799111 2.648495 15 C 3.861573 4.253088 2.902618 3.822493 1.479292 16 H 2.799646 3.408667 2.520923 3.703768 1.079065 17 C 4.255298 3.861920 3.828653 2.903447 2.317698 18 H 3.401876 2.794791 3.700127 2.520598 2.221481 19 O 4.550340 4.548681 3.710849 3.706153 2.331268 20 H 1.087770 2.152140 2.148613 3.367049 3.307757 21 H 2.152036 1.087767 3.367004 2.148630 3.793635 22 O 5.174701 4.525827 4.865041 3.375764 3.492687 23 O 4.523507 5.170547 3.370671 4.855944 2.432787 6 7 8 9 10 6 C 0.000000 7 C 2.936442 0.000000 8 H 2.648667 2.213739 0.000000 9 C 3.288725 1.558148 3.532037 0.000000 10 H 2.986409 1.093671 2.492581 2.213208 0.000000 11 H 3.963903 1.097573 2.580506 2.177587 1.743580 12 H 3.504867 2.213291 4.215854 1.093638 2.376151 13 H 4.347480 2.177527 4.205294 1.097575 2.905345 14 H 3.717784 3.531817 4.860720 2.213810 4.212766 15 C 2.317958 3.547075 4.500047 3.010807 3.418632 16 H 2.221386 4.139289 4.450923 3.597418 4.497813 17 C 1.479135 3.015062 3.036335 3.558259 2.519547 18 H 1.078997 3.597597 2.589886 4.140353 3.723213 19 O 2.331238 3.322232 4.113737 3.327713 2.783139 20 H 3.791259 3.995618 4.251706 3.481968 4.927700 21 H 3.305970 3.482347 2.471660 3.994851 4.293909 22 O 2.432675 3.512364 3.127505 4.399917 2.789555 23 O 3.493007 4.383017 5.615491 3.500228 4.278218 11 12 13 14 15 11 H 0.000000 12 H 2.903034 0.000000 13 H 2.270061 1.743729 0.000000 14 H 4.208101 2.491657 2.581751 0.000000 15 C 4.609181 2.518280 4.015659 3.038325 0.000000 16 H 5.137460 3.723290 4.502493 2.588311 2.221475 17 C 4.017736 3.436716 4.620464 4.506638 2.274321 18 H 4.502514 4.504743 5.135944 4.447011 3.326526 19 O 4.343845 2.795834 4.351233 4.120899 1.398098 20 H 4.487246 4.294196 3.809482 2.472142 4.506309 21 H 3.812409 4.929163 4.482177 4.252035 5.088373 22 O 4.332595 4.302076 5.386161 5.624529 3.412757 23 O 5.368360 2.776194 4.323049 3.125843 1.201303 16 17 18 19 20 16 H 0.000000 17 C 3.324709 0.000000 18 H 2.693007 2.221504 0.000000 19 O 3.308851 1.398190 3.309977 0.000000 20 H 2.971433 5.089340 3.925188 5.368416 0.000000 21 H 3.933920 4.504057 2.965131 5.365868 2.462208 22 O 4.470594 1.201293 2.812935 2.272587 6.047070 23 O 2.813642 3.412889 4.473061 2.272582 5.051758 21 22 23 21 H 0.000000 22 O 5.049729 0.000000 23 O 6.045424 4.486720 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328589 0.688098 -0.695759 2 6 0 -2.322797 -0.712336 -0.687882 3 6 0 -1.405851 1.360831 0.093222 4 6 0 -1.393714 -1.368480 0.107748 5 6 0 0.405925 0.697655 -1.119928 6 6 0 0.410210 -0.702427 -1.116134 7 6 0 -1.017329 -0.774156 1.448955 8 1 0 -1.252230 -2.434101 0.003257 9 6 0 -1.026732 0.783946 1.441523 10 1 0 -0.060589 -1.175675 1.794712 11 1 0 -1.762392 -1.131214 2.171489 12 1 0 -0.076244 1.200412 1.786737 13 1 0 -1.778929 1.138745 2.157754 14 1 0 -1.273446 2.426507 -0.022062 15 6 0 1.473810 1.140671 -0.197072 16 1 0 0.098138 1.340878 -1.929814 17 6 0 1.484323 -1.133625 -0.195161 18 1 0 0.102402 -1.352111 -1.920744 19 8 0 2.035704 0.006651 0.397025 20 1 0 -2.839300 1.212421 -1.500434 21 1 0 -2.829009 -1.249727 -1.486754 22 8 0 1.868113 -2.237732 0.081890 23 8 0 1.845690 2.248931 0.079684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1968381 0.8662791 0.6659499 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.1026665296 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001560 -0.001555 -0.001878 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678923290 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0091 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 0.003498147 0.000433026 0.001455359 2 6 0.003492470 0.000373798 -0.001438950 3 6 -0.003664060 -0.000719702 -0.003370275 4 6 -0.003521207 -0.000618719 0.003337889 5 6 -0.001134555 0.000722749 -0.002959037 6 6 -0.001116315 0.000591205 0.003034124 7 6 -0.000171640 0.000082213 -0.000332389 8 1 0.000451747 -0.000339774 -0.005059603 9 6 -0.000100970 0.000171670 0.000352472 10 1 -0.000145902 0.000074804 0.000339839 11 1 0.000069221 0.000040502 -0.000490972 12 1 -0.000111729 0.000067941 -0.000340506 13 1 0.000056997 0.000031329 0.000495655 14 1 0.000486998 -0.000314100 0.005045556 15 6 0.002457402 0.001060613 0.000301923 16 1 0.000891217 -0.001108617 0.000077976 17 6 0.002260089 0.001274264 -0.000403770 18 1 0.000996019 -0.001272907 -0.000055458 19 8 -0.001062150 -0.000512677 0.000021102 20 1 -0.000812575 0.001377312 0.000368811 21 1 -0.000833695 0.001383637 -0.000386046 22 8 -0.000996052 -0.001388920 -0.001345783 23 8 -0.000989455 -0.001409644 0.001352081 ------------------------------------------------------------------- Cartesian Forces: Max 0.005059603 RMS 0.001648464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005080833 RMS 0.000827286 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03567 -0.00001 0.00316 0.01026 0.01335 Eigenvalues --- 0.01398 0.01453 0.01960 0.01980 0.02448 Eigenvalues --- 0.02609 0.02818 0.02888 0.03600 0.03630 Eigenvalues --- 0.03827 0.03932 0.03962 0.04085 0.04194 Eigenvalues --- 0.04407 0.04619 0.05186 0.05816 0.06958 Eigenvalues --- 0.07120 0.07216 0.07551 0.07933 0.08265 Eigenvalues --- 0.10277 0.10290 0.10730 0.10784 0.10836 Eigenvalues --- 0.12201 0.15768 0.16046 0.17924 0.21031 Eigenvalues --- 0.21157 0.21875 0.22027 0.23451 0.23894 Eigenvalues --- 0.24226 0.25248 0.27116 0.28467 0.28867 Eigenvalues --- 0.28979 0.29158 0.29369 0.29447 0.29874 Eigenvalues --- 0.30526 0.31034 0.34686 0.34780 0.37018 Eigenvalues --- 0.74360 0.76551 1.025801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D58 D73 D60 1 0.55298 0.55121 -0.16980 0.16537 0.15374 D67 D72 D15 D9 D66 1 -0.15034 0.14106 -0.13806 0.13502 -0.12751 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.28665 0.05853 0.00096 -0.03567 2 R2 -0.05248 -0.07257 0.00004 -0.00001 3 R3 -0.00242 0.00253 0.00001 0.00316 4 R4 -0.05256 -0.07251 0.00024 0.01026 5 R5 -0.00242 0.00251 0.00044 0.01335 6 R6 -0.30183 0.55121 0.00038 0.01398 7 R7 -0.02469 -0.00753 -0.00196 0.01453 8 R8 -0.17099 0.06623 0.00005 0.01960 9 R9 -0.30171 0.55298 -0.00004 0.01980 10 R10 -0.02470 -0.00783 -0.00070 0.02448 11 R11 -0.17099 0.06632 0.00007 0.02609 12 R12 0.08657 -0.07490 -0.00002 0.02818 13 R13 -0.01320 -0.01260 0.00111 0.02888 14 R14 -0.01882 -0.00113 0.00002 0.03600 15 R15 -0.01330 -0.01347 0.00044 0.03630 16 R16 -0.01885 -0.00131 0.00007 0.03827 17 R17 0.02391 0.01783 0.00000 0.03932 18 R18 -0.01210 0.00226 -0.00061 0.03962 19 R19 -0.00968 0.00475 0.00007 0.04085 20 R20 -0.01212 0.00210 -0.00042 0.04194 21 R21 -0.00968 0.00478 0.00018 0.04407 22 R22 -0.09839 0.03716 0.00006 0.04619 23 R23 -0.04923 0.01859 -0.00009 0.05186 24 R24 -0.09836 0.03782 0.00003 0.05816 25 R25 -0.04923 0.01847 0.00075 0.06958 26 A1 -0.02204 0.01786 0.00003 0.07120 27 A2 0.00660 -0.02259 -0.00006 0.07216 28 A3 -0.01000 -0.00811 0.00144 0.07551 29 A4 -0.02218 0.01793 0.00003 0.07933 30 A5 0.00660 -0.02278 -0.00049 0.08265 31 A6 -0.01003 -0.00864 0.00002 0.10277 32 A7 -0.05449 -0.00426 0.00152 0.10290 33 A8 0.00833 0.01698 -0.00034 0.10730 34 A9 -0.10839 0.02885 -0.00001 0.10784 35 A10 0.01083 -0.05285 -0.00096 0.10836 36 A11 -0.01704 -0.05440 -0.00005 0.12201 37 A12 0.12464 0.00192 0.00254 0.15768 38 A13 -0.05478 -0.00637 0.00007 0.16046 39 A14 0.00847 0.01857 -0.00005 0.17924 40 A15 -0.10851 0.02836 0.00000 0.21031 41 A16 0.01091 -0.05306 -0.00032 0.21157 42 A17 -0.01713 -0.05459 0.00509 0.21875 43 A18 0.12463 0.00178 0.00013 0.22027 44 A19 0.02724 -0.02031 0.00003 0.23451 45 A20 -0.05766 -0.05231 0.00005 0.23894 46 A21 -0.07583 -0.07070 0.00064 0.24226 47 A22 -0.03472 0.02523 -0.00362 0.25248 48 A23 0.06585 0.01767 -0.00063 0.27116 49 A24 0.02302 0.02937 0.00001 0.28467 50 A25 0.02712 -0.02233 -0.00052 0.28867 51 A26 -0.05783 -0.05315 0.00001 0.28979 52 A27 -0.07575 -0.07112 0.00036 0.29158 53 A28 -0.03473 0.02555 -0.00026 0.29369 54 A29 0.06576 0.01817 0.00001 0.29447 55 A30 0.02311 0.03001 -0.00288 0.29874 56 A31 0.02464 0.01134 0.00000 0.30526 57 A32 -0.07555 0.01592 0.00519 0.31034 58 A33 0.05240 -0.02065 0.00081 0.34686 59 A34 0.05119 -0.00180 0.00001 0.34780 60 A35 -0.04741 -0.01037 -0.00177 0.37018 61 A36 -0.00712 0.00333 -0.00001 0.74360 62 A37 0.02450 0.01123 0.00232 0.76551 63 A38 -0.07558 0.01607 0.00209 1.02580 64 A39 0.05244 -0.02143 0.000001000.00000 65 A40 0.05135 -0.00160 0.000001000.00000 66 A41 -0.04747 -0.01053 0.000001000.00000 67 A42 -0.00709 0.00401 0.000001000.00000 68 A43 0.01288 -0.02168 0.000001000.00000 69 A44 -0.19718 0.05414 0.000001000.00000 70 A45 0.18132 -0.03195 0.000001000.00000 71 A46 0.01279 -0.02189 0.000001000.00000 72 A47 -0.19712 0.05460 0.000001000.00000 73 A48 0.18133 -0.03217 0.000001000.00000 74 A49 0.03467 -0.00517 0.000001000.00000 75 D1 -0.00026 -0.00218 0.000001000.00000 76 D2 0.09562 0.04883 0.000001000.00000 77 D3 -0.09587 -0.05087 0.000001000.00000 78 D4 0.00001 0.00013 0.000001000.00000 79 D5 0.00896 0.02306 0.000001000.00000 80 D6 0.02693 0.08349 0.000001000.00000 81 D7 -0.06639 -0.03734 0.000001000.00000 82 D8 0.10240 0.07459 0.000001000.00000 83 D9 0.12037 0.13502 0.000001000.00000 84 D10 0.02705 0.01419 0.000001000.00000 85 D11 -0.00893 -0.02264 0.000001000.00000 86 D12 -0.02698 -0.08425 0.000001000.00000 87 D13 0.06646 0.03937 0.000001000.00000 88 D14 -0.10262 -0.07645 0.000001000.00000 89 D15 -0.12068 -0.13806 0.000001000.00000 90 D16 -0.02724 -0.01444 0.000001000.00000 91 D17 -0.03790 0.01841 0.000001000.00000 92 D18 0.01432 0.01715 0.000001000.00000 93 D19 0.00980 0.00478 0.000001000.00000 94 D20 -0.04045 0.02445 0.000001000.00000 95 D21 0.01177 0.02320 0.000001000.00000 96 D22 0.00726 0.01082 0.000001000.00000 97 D23 0.08760 -0.00047 0.000001000.00000 98 D24 0.13981 -0.00172 0.000001000.00000 99 D25 0.13530 -0.01409 0.000001000.00000 100 D26 -0.00945 -0.07570 0.000001000.00000 101 D27 0.01779 -0.05630 0.000001000.00000 102 D28 0.00061 -0.05533 0.000001000.00000 103 D29 0.04596 -0.04361 0.000001000.00000 104 D30 0.07320 -0.02421 0.000001000.00000 105 D31 0.05601 -0.02324 0.000001000.00000 106 D32 0.02383 0.04713 0.000001000.00000 107 D33 0.05108 0.06653 0.000001000.00000 108 D34 0.03389 0.06750 0.000001000.00000 109 D35 0.03933 -0.00373 0.000001000.00000 110 D36 -0.01294 -0.00299 0.000001000.00000 111 D37 -0.00833 0.00988 0.000001000.00000 112 D38 0.04178 -0.01091 0.000001000.00000 113 D39 -0.01049 -0.01018 0.000001000.00000 114 D40 -0.00589 0.00269 0.000001000.00000 115 D41 -0.08626 0.01425 0.000001000.00000 116 D42 -0.13852 0.01499 0.000001000.00000 117 D43 -0.13392 0.02786 0.000001000.00000 118 D44 0.01052 0.08697 0.000001000.00000 119 D45 -0.01664 0.06787 0.000001000.00000 120 D46 0.00062 0.06735 0.000001000.00000 121 D47 -0.04516 0.05265 0.000001000.00000 122 D48 -0.07231 0.03355 0.000001000.00000 123 D49 -0.05505 0.03304 0.000001000.00000 124 D50 -0.02308 -0.03848 0.000001000.00000 125 D51 -0.05023 -0.05758 0.000001000.00000 126 D52 -0.03297 -0.05810 0.000001000.00000 127 D53 -0.00108 -0.00784 0.000001000.00000 128 D54 0.06667 0.05052 0.000001000.00000 129 D55 -0.04788 -0.11307 0.000001000.00000 130 D56 -0.06864 -0.06456 0.000001000.00000 131 D57 -0.00089 -0.00621 0.000001000.00000 132 D58 -0.11544 -0.16980 0.000001000.00000 133 D59 0.04559 0.09539 0.000001000.00000 134 D60 0.11334 0.15374 0.000001000.00000 135 D61 -0.00122 -0.00984 0.000001000.00000 136 D62 -0.04579 -0.02020 0.000001000.00000 137 D63 0.08923 -0.04303 0.000001000.00000 138 D64 -0.04285 0.01509 0.000001000.00000 139 D65 0.09218 -0.00775 0.000001000.00000 140 D66 -0.16357 -0.12751 0.000001000.00000 141 D67 -0.02854 -0.15034 0.000001000.00000 142 D68 0.04762 0.03286 0.000001000.00000 143 D69 -0.08754 0.05718 0.000001000.00000 144 D70 0.04448 -0.00484 0.000001000.00000 145 D71 -0.09068 0.01948 0.000001000.00000 146 D72 0.16542 0.14106 0.000001000.00000 147 D73 0.03025 0.16537 0.000001000.00000 148 D74 -0.00087 -0.00772 0.000001000.00000 149 D75 0.03998 -0.03699 0.000001000.00000 150 D76 0.04819 -0.03446 0.000001000.00000 151 D77 -0.04171 0.02127 0.000001000.00000 152 D78 -0.00086 -0.00800 0.000001000.00000 153 D79 0.00735 -0.00547 0.000001000.00000 154 D80 -0.05001 0.01789 0.000001000.00000 155 D81 -0.00916 -0.01138 0.000001000.00000 156 D82 -0.00095 -0.00885 0.000001000.00000 157 D83 0.07535 -0.01951 0.000001000.00000 158 D84 -0.05246 0.00252 0.000001000.00000 159 D85 -0.07608 0.01580 0.000001000.00000 160 D86 0.05188 -0.00759 0.000001000.00000 RFO step: Lambda0=2.562915218D-05 Lambda=-7.82728870D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01396811 RMS(Int)= 0.00017656 Iteration 2 RMS(Cart)= 0.00014993 RMS(Int)= 0.00007468 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64650 0.00223 0.00000 0.00775 0.00783 2.65433 R2 2.62291 0.00294 0.00000 0.00521 0.00525 2.62816 R3 2.05559 0.00019 0.00000 -0.00017 -0.00017 2.05542 R4 2.62308 0.00291 0.00000 0.00494 0.00497 2.62805 R5 2.05558 0.00019 0.00000 -0.00016 -0.00016 2.05542 R6 4.30678 0.00142 0.00000 0.02284 0.02283 4.32961 R7 2.86245 0.00024 0.00000 -0.00068 -0.00070 2.86175 R8 2.04098 0.00507 0.00000 0.01366 0.01366 2.05464 R9 4.30744 0.00143 0.00000 0.02182 0.02181 4.32925 R10 2.86200 0.00031 0.00000 0.00004 0.00003 2.86203 R11 2.04098 0.00508 0.00000 0.01367 0.01367 2.05464 R12 2.64579 -0.00062 0.00000 -0.00340 -0.00338 2.64241 R13 2.79546 0.00023 0.00000 -0.00010 -0.00009 2.79537 R14 2.03914 0.00043 0.00000 0.00180 0.00180 2.04094 R15 2.79516 0.00021 0.00000 0.00035 0.00037 2.79553 R16 2.03901 0.00044 0.00000 0.00201 0.00201 2.04101 R17 2.94447 0.00088 0.00000 0.00034 0.00030 2.94478 R18 2.06674 -0.00014 0.00000 -0.00029 -0.00029 2.06645 R19 2.07411 0.00014 0.00000 0.00069 0.00069 2.07480 R20 2.06668 -0.00015 0.00000 -0.00020 -0.00020 2.06648 R21 2.07412 0.00015 0.00000 0.00068 0.00068 2.07480 R22 2.64202 0.00058 0.00000 0.00454 0.00449 2.64651 R23 2.27013 0.00192 0.00000 0.00155 0.00155 2.27168 R24 2.64220 0.00058 0.00000 0.00427 0.00423 2.64643 R25 2.27012 0.00190 0.00000 0.00157 0.00157 2.27169 A1 2.07000 -0.00055 0.00000 -0.00064 -0.00067 2.06933 A2 2.08072 0.00030 0.00000 0.00719 0.00680 2.08752 A3 2.09324 0.00042 0.00000 0.00472 0.00433 2.09757 A4 2.06995 -0.00053 0.00000 -0.00056 -0.00061 2.06934 A5 2.08055 0.00031 0.00000 0.00747 0.00706 2.08762 A6 2.09314 0.00039 0.00000 0.00489 0.00447 2.09762 A7 1.65578 0.00016 0.00000 -0.00178 -0.00175 1.65403 A8 2.08034 0.00019 0.00000 0.00296 0.00298 2.08332 A9 2.09331 -0.00043 0.00000 -0.00483 -0.00486 2.08845 A10 1.73556 -0.00031 0.00000 -0.00502 -0.00502 1.73054 A11 1.70403 0.00035 0.00000 0.01182 0.01182 1.71585 A12 2.02652 0.00015 0.00000 -0.00030 -0.00030 2.02622 A13 1.65472 0.00017 0.00000 -0.00012 -0.00010 1.65461 A14 2.08111 0.00019 0.00000 0.00177 0.00180 2.08290 A15 2.09280 -0.00042 0.00000 -0.00398 -0.00403 2.08877 A16 1.73569 -0.00032 0.00000 -0.00524 -0.00524 1.73045 A17 1.70387 0.00034 0.00000 0.01208 0.01208 1.71595 A18 2.02673 0.00014 0.00000 -0.00068 -0.00069 2.02605 A19 1.86709 0.00029 0.00000 -0.00056 -0.00058 1.86651 A20 1.72608 -0.00003 0.00000 0.00682 0.00684 1.73292 A21 1.57011 0.00031 0.00000 0.01920 0.01928 1.58939 A22 1.87085 0.00023 0.00000 0.00167 0.00163 1.87248 A23 2.21304 -0.00004 0.00000 -0.00745 -0.00759 2.20545 A24 2.08934 -0.00051 0.00000 -0.00762 -0.00785 2.08149 A25 1.86632 0.00027 0.00000 0.00063 0.00061 1.86693 A26 1.72662 -0.00011 0.00000 0.00588 0.00589 1.73252 A27 1.56948 0.00035 0.00000 0.02021 0.02031 1.58979 A28 1.87070 0.00029 0.00000 0.00193 0.00189 1.87259 A29 2.21332 -0.00006 0.00000 -0.00787 -0.00805 2.20528 A30 2.08971 -0.00053 0.00000 -0.00817 -0.00841 2.08130 A31 1.96783 0.00026 0.00000 0.00178 0.00177 1.96961 A32 1.93190 0.00022 0.00000 0.00210 0.00211 1.93400 A33 1.86149 -0.00040 0.00000 -0.00378 -0.00378 1.85771 A34 1.95401 -0.00044 0.00000 -0.00460 -0.00460 1.94942 A35 1.90112 0.00036 0.00000 0.00490 0.00490 1.90602 A36 1.84033 -0.00001 0.00000 -0.00042 -0.00041 1.83992 A37 1.96773 0.00029 0.00000 0.00193 0.00191 1.96964 A38 1.93207 0.00019 0.00000 0.00184 0.00184 1.93392 A39 1.86107 -0.00040 0.00000 -0.00313 -0.00314 1.85793 A40 1.95416 -0.00045 0.00000 -0.00484 -0.00483 1.94933 A41 1.90104 0.00036 0.00000 0.00503 0.00503 1.90607 A42 1.84060 0.00000 0.00000 -0.00082 -0.00081 1.83978 A43 1.88842 -0.00025 0.00000 -0.00239 -0.00241 1.88601 A44 2.26983 0.00130 0.00000 0.00694 0.00694 2.27677 A45 2.12467 -0.00105 0.00000 -0.00446 -0.00445 2.12021 A46 1.88845 -0.00028 0.00000 -0.00246 -0.00245 1.88600 A47 2.26990 0.00132 0.00000 0.00684 0.00683 2.27673 A48 2.12456 -0.00103 0.00000 -0.00428 -0.00429 2.12027 A49 1.89973 -0.00003 0.00000 -0.00059 -0.00066 1.89907 D1 -0.00097 0.00000 0.00000 0.00150 0.00150 0.00053 D2 -2.84415 -0.00069 0.00000 -0.04270 -0.04276 -2.88692 D3 2.84338 0.00069 0.00000 0.04388 0.04395 2.88733 D4 0.00019 -0.00001 0.00000 -0.00031 -0.00031 -0.00012 D5 1.18164 -0.00027 0.00000 0.00064 0.00065 1.18228 D6 -0.62758 -0.00005 0.00000 0.00690 0.00689 -0.62069 D7 2.95676 0.00015 0.00000 0.01242 0.01242 2.96918 D8 -1.66053 -0.00094 0.00000 -0.04248 -0.04248 -1.70301 D9 2.81344 -0.00071 0.00000 -0.03622 -0.03623 2.77721 D10 0.11460 -0.00052 0.00000 -0.03070 -0.03071 0.08389 D11 -1.18148 0.00027 0.00000 -0.00087 -0.00088 -1.18237 D12 0.62742 0.00004 0.00000 -0.00667 -0.00666 0.62076 D13 -2.95568 -0.00016 0.00000 -0.01413 -0.01412 -2.96980 D14 1.65950 0.00095 0.00000 0.04409 0.04409 1.70358 D15 -2.81478 0.00072 0.00000 0.03829 0.03830 -2.77648 D16 -0.11470 0.00052 0.00000 0.03083 0.03085 -0.08385 D17 -1.01119 -0.00044 0.00000 -0.00614 -0.00618 -1.01738 D18 -2.95089 -0.00077 0.00000 -0.01044 -0.01045 -2.96134 D19 1.23611 -0.00030 0.00000 -0.00678 -0.00683 1.22929 D20 1.09529 -0.00027 0.00000 -0.00451 -0.00451 1.09078 D21 -0.84441 -0.00059 0.00000 -0.00881 -0.00877 -0.85319 D22 -2.94059 -0.00012 0.00000 -0.00514 -0.00515 -2.94574 D23 -3.12506 -0.00010 0.00000 -0.00295 -0.00298 -3.12803 D24 1.21843 -0.00042 0.00000 -0.00725 -0.00724 1.21118 D25 -0.87775 0.00005 0.00000 -0.00359 -0.00362 -0.88137 D26 0.59549 0.00032 0.00000 -0.00921 -0.00920 0.58629 D27 2.79978 0.00010 0.00000 -0.01270 -0.01269 2.78709 D28 -1.48989 -0.00002 0.00000 -0.01447 -0.01446 -1.50435 D29 -1.16797 0.00026 0.00000 -0.00492 -0.00493 -1.17290 D30 1.03632 0.00004 0.00000 -0.00841 -0.00842 1.02790 D31 3.02984 -0.00008 0.00000 -0.01018 -0.01018 3.01965 D32 -2.97235 -0.00001 0.00000 -0.01570 -0.01571 -2.98805 D33 -0.76806 -0.00023 0.00000 -0.01919 -0.01920 -0.78726 D34 1.22545 -0.00036 0.00000 -0.02096 -0.02096 1.20449 D35 1.01779 0.00043 0.00000 -0.00407 -0.00403 1.01375 D36 2.95731 0.00079 0.00000 0.00048 0.00048 2.95780 D37 -1.22939 0.00030 0.00000 -0.00364 -0.00361 -1.23300 D38 -1.08925 0.00026 0.00000 -0.00484 -0.00484 -1.09409 D39 0.85027 0.00061 0.00000 -0.00029 -0.00032 0.84995 D40 2.94676 0.00012 0.00000 -0.00441 -0.00442 2.94234 D41 3.13088 0.00010 0.00000 -0.00601 -0.00599 3.12489 D42 -1.21278 0.00045 0.00000 -0.00147 -0.00147 -1.21425 D43 0.88371 -0.00004 0.00000 -0.00559 -0.00556 0.87814 D44 -0.59075 -0.00031 0.00000 0.00191 0.00191 -0.58884 D45 -2.79477 -0.00010 0.00000 0.00500 0.00498 -2.78979 D46 1.49507 0.00002 0.00000 0.00651 0.00650 1.50156 D47 1.17175 -0.00025 0.00000 -0.00089 -0.00088 1.17087 D48 -1.03227 -0.00004 0.00000 0.00219 0.00220 -1.03007 D49 -3.02562 0.00008 0.00000 0.00370 0.00371 -3.02191 D50 2.97608 0.00002 0.00000 0.00995 0.00996 2.98604 D51 0.77206 0.00023 0.00000 0.01304 0.01304 0.78510 D52 -1.22129 0.00035 0.00000 0.01455 0.01455 -1.20674 D53 -0.00368 0.00001 0.00000 0.00571 0.00570 0.00202 D54 -1.84159 -0.00010 0.00000 -0.00191 -0.00191 -1.84351 D55 1.79523 0.00067 0.00000 0.02950 0.02946 1.82469 D56 1.83399 0.00019 0.00000 0.01380 0.01380 1.84779 D57 -0.00392 0.00008 0.00000 0.00618 0.00619 0.00226 D58 -2.65028 0.00085 0.00000 0.03759 0.03755 -2.61273 D59 -1.80394 -0.00063 0.00000 -0.01592 -0.01589 -1.81983 D60 2.64133 -0.00074 0.00000 -0.02354 -0.02350 2.61783 D61 -0.00503 0.00003 0.00000 0.00787 0.00787 0.00283 D62 1.87489 0.00011 0.00000 -0.01183 -0.01183 1.86306 D63 -1.24157 0.00006 0.00000 -0.01595 -0.01595 -1.25751 D64 -0.06180 -0.00026 0.00000 -0.01437 -0.01437 -0.07617 D65 3.10492 -0.00032 0.00000 -0.01849 -0.01848 3.08644 D66 -2.74886 0.00035 0.00000 0.01305 0.01300 -2.73586 D67 0.41787 0.00030 0.00000 0.00893 0.00889 0.42675 D68 -1.86765 -0.00021 0.00000 0.00047 0.00048 -1.86718 D69 1.24860 -0.00007 0.00000 0.00496 0.00496 1.25356 D70 0.06837 0.00013 0.00000 0.00401 0.00401 0.07239 D71 -3.09856 0.00026 0.00000 0.00850 0.00849 -3.09007 D72 2.75644 -0.00044 0.00000 -0.02494 -0.02489 2.73155 D73 -0.41050 -0.00030 0.00000 -0.02045 -0.02041 -0.43091 D74 -0.00328 -0.00001 0.00000 0.00504 0.00504 0.00176 D75 -2.19567 -0.00013 0.00000 0.00493 0.00493 -2.19074 D76 2.05881 -0.00009 0.00000 0.00563 0.00564 2.06445 D77 2.18884 0.00014 0.00000 0.00558 0.00558 2.19442 D78 -0.00356 0.00001 0.00000 0.00547 0.00547 0.00192 D79 -2.03226 0.00005 0.00000 0.00617 0.00618 -2.02608 D80 -2.06600 0.00010 0.00000 0.00543 0.00542 -2.06058 D81 2.02479 -0.00003 0.00000 0.00532 0.00531 2.03011 D82 -0.00391 0.00001 0.00000 0.00602 0.00602 0.00210 D83 0.10579 0.00033 0.00000 0.01696 0.01695 0.12274 D84 -3.05842 0.00042 0.00000 0.02086 0.02082 -3.03761 D85 -0.10823 -0.00028 0.00000 -0.01312 -0.01311 -0.12134 D86 3.05617 -0.00045 0.00000 -0.01735 -0.01730 3.03887 Item Value Threshold Converged? Maximum Force 0.005081 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.064246 0.001800 NO RMS Displacement 0.013961 0.001200 NO Predicted change in Energy=-3.885221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716258 2.408142 0.702643 2 6 0 0.717374 2.408188 -0.701966 3 6 0 -0.104546 1.503033 1.366932 4 6 0 -0.102811 1.503601 -1.367606 5 6 0 1.071637 -0.346305 0.699239 6 6 0 1.070483 -0.347029 -0.699065 7 6 0 -1.455002 1.156525 -0.780335 8 1 0 -0.001025 1.374556 -2.442382 9 6 0 -1.455555 1.154866 0.777973 10 1 0 -1.823236 0.210017 -1.185678 11 1 0 -2.155827 1.920891 -1.140968 12 1 0 -1.822277 0.206747 1.180961 13 1 0 -2.158229 1.916972 1.139785 14 1 0 -0.003753 1.373776 2.441774 15 6 0 0.131085 -1.399479 1.140092 16 1 0 1.898895 -0.075934 1.338760 17 6 0 0.126797 -1.398554 -1.137443 18 1 0 1.897582 -0.079620 -1.340101 19 8 0 -0.484378 -1.935959 0.002234 20 1 0 1.506996 2.926154 1.240641 21 1 0 1.508863 2.926305 -1.238761 22 8 0 -0.154993 -1.782701 -2.241133 23 8 0 -0.145678 -1.785479 2.244402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404609 0.000000 3 C 1.390763 2.403164 0.000000 4 C 2.403123 1.390704 2.734539 0.000000 5 C 2.777280 3.110645 2.291129 3.012197 0.000000 6 C 3.111467 2.777754 3.011937 2.290938 1.398305 7 C 2.912067 2.508390 2.560187 1.514520 3.291132 8 H 3.387326 2.147915 3.812886 1.087270 3.739218 9 C 2.508614 2.912499 1.514371 2.560281 2.940479 10 H 3.853120 3.394205 3.337904 2.160166 3.498956 11 H 3.447490 2.947111 3.266791 2.107219 4.352364 12 H 3.393978 3.852478 2.159986 3.336703 2.985409 13 H 2.948731 3.449990 2.107263 3.268429 3.968443 14 H 2.147768 3.387202 1.087268 3.812879 2.674243 15 C 3.877082 4.270274 2.920882 3.843323 1.479245 16 H 2.823811 3.425116 2.551020 3.718357 1.080020 17 C 4.268994 3.876817 3.839872 2.920308 2.318049 18 H 3.428890 2.826535 3.720394 2.551258 2.216351 19 O 4.561065 4.561987 3.719320 3.721912 2.331094 20 H 1.087679 2.159980 2.153669 3.379066 3.345391 21 H 2.160039 1.087681 3.379117 2.153643 3.828445 22 O 5.195003 4.549023 4.880238 3.400816 3.494802 23 O 4.550429 5.197383 3.403815 4.885334 2.437336 6 7 8 9 10 6 C 0.000000 7 C 2.940299 0.000000 8 H 2.674161 2.219006 0.000000 9 C 3.289103 1.558309 3.540424 0.000000 10 H 2.986754 1.093516 2.501181 2.209944 0.000000 11 H 3.968352 1.097937 2.575914 2.181630 1.743475 12 H 3.494171 2.209899 4.220113 1.093533 2.366642 13 H 4.351052 2.181666 4.216594 1.097936 2.904082 14 H 3.738987 3.540524 4.884157 2.218983 4.221760 15 C 2.317891 3.568875 4.532863 3.028735 3.437885 16 H 2.216414 4.154293 4.473327 3.616861 4.506530 17 C 1.479333 3.026226 3.067465 3.562669 2.528330 18 H 1.080058 3.616796 2.633317 4.153759 3.735267 19 O 2.331119 3.334364 4.143584 3.331389 2.794439 20 H 3.829717 3.998670 4.271562 3.482560 4.935065 21 H 3.346365 3.482351 2.477173 3.999122 4.299293 22 O 2.437400 3.530298 3.167409 4.408600 2.804985 23 O 3.494595 4.418003 5.654440 3.537205 4.308324 11 12 13 14 15 11 H 0.000000 12 H 2.905323 0.000000 13 H 2.280758 1.743395 0.000000 14 H 4.215068 2.501726 2.575268 0.000000 15 C 4.632284 2.529280 4.029865 3.066513 0.000000 16 H 5.155302 3.735228 4.524546 2.634079 2.217294 17 C 4.028535 3.427955 4.625994 4.529200 2.277539 18 H 4.524580 4.502790 5.156144 4.475491 3.318719 19 O 4.356139 2.787573 4.352112 4.139650 1.400473 20 H 4.483179 4.299162 3.802958 2.476885 4.540302 21 H 3.801365 4.934323 4.485956 4.271381 5.125390 22 O 4.350895 4.295168 5.397327 5.649410 3.414876 23 O 5.407274 2.812624 4.356453 3.168594 1.202121 16 17 18 19 20 16 H 0.000000 17 C 3.319825 0.000000 18 H 2.678864 2.217282 0.000000 19 O 3.305448 1.400430 3.304784 0.000000 20 H 3.029149 5.124776 3.980887 5.398089 0.000000 21 H 3.976076 4.541451 3.032648 5.399509 2.479403 22 O 4.466222 1.202125 2.815210 2.272593 6.087550 23 O 2.814784 3.414796 4.464698 2.272593 5.092971 21 22 23 21 H 0.000000 22 O 5.093908 0.000000 23 O 6.088583 4.485546 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331213 0.708965 -0.698902 2 6 0 -2.334363 -0.695633 -0.703316 3 6 0 -1.407528 1.369346 0.104170 4 6 0 -1.414129 -1.365173 0.096025 5 6 0 0.415106 0.700511 -1.112356 6 6 0 0.412787 -0.697791 -1.114501 7 6 0 -1.037306 -0.781886 1.441964 8 1 0 -1.289618 -2.439976 -0.010987 9 6 0 -1.032219 0.776409 1.446141 10 1 0 -0.084128 -1.190137 1.789181 11 1 0 -1.787500 -1.142558 2.157919 12 1 0 -0.075690 1.176486 1.793712 13 1 0 -1.778530 1.138169 2.165595 14 1 0 -1.278071 2.444147 0.003196 15 6 0 1.488860 1.136852 -0.193212 16 1 0 0.128739 1.342589 -1.932217 17 6 0 1.483031 -1.140679 -0.194255 18 1 0 0.126577 -1.336269 -1.937274 19 8 0 2.035713 -0.003622 0.408115 20 1 0 -2.864617 1.249964 -1.477263 21 1 0 -2.870244 -1.229421 -1.484950 22 8 0 1.870619 -2.245861 0.076769 23 8 0 1.883035 2.239668 0.077934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1957107 0.8577666 0.6606673 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1697467369 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002442 0.001081 0.002930 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679308106 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 0.000324743 0.000065379 -0.000906410 2 6 0.000324026 0.000103684 0.000896997 3 6 -0.000243859 -0.000078194 0.000142941 4 6 -0.000334715 -0.000144673 -0.000120505 5 6 0.000053552 -0.000148936 -0.000607122 6 6 0.000030786 -0.000080769 0.000567809 7 6 -0.000030710 0.000038899 -0.000004926 8 1 0.000053912 0.000012419 -0.000131435 9 6 -0.000071655 -0.000012989 -0.000008851 10 1 0.000001438 0.000005997 0.000011217 11 1 0.000006690 -0.000007718 -0.000014933 12 1 -0.000017323 0.000008941 -0.000012848 13 1 0.000013702 -0.000001564 0.000011245 14 1 0.000035026 -0.000001595 0.000139205 15 6 -0.000122800 -0.000089403 -0.000118778 16 1 0.000035187 0.000026436 0.000061301 17 6 -0.000005948 -0.000215733 0.000187370 18 1 -0.000021034 0.000123237 -0.000078465 19 8 0.000097543 0.000158005 -0.000017107 20 1 -0.000060951 0.000095887 0.000022423 21 1 -0.000049738 0.000093117 -0.000012311 22 8 -0.000005750 0.000019483 -0.000028698 23 8 -0.000012123 0.000030087 0.000021882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906410 RMS 0.000210845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674771 RMS 0.000084132 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02476 0.00002 0.00356 0.00904 0.01348 Eigenvalues --- 0.01402 0.01538 0.01802 0.01987 0.02435 Eigenvalues --- 0.02620 0.02823 0.02883 0.03605 0.03613 Eigenvalues --- 0.03839 0.03891 0.03955 0.04090 0.04174 Eigenvalues --- 0.04414 0.04626 0.05288 0.05820 0.06960 Eigenvalues --- 0.07127 0.07246 0.07599 0.07937 0.08258 Eigenvalues --- 0.10372 0.10475 0.10823 0.10855 0.10908 Eigenvalues --- 0.12231 0.15843 0.16072 0.17928 0.21032 Eigenvalues --- 0.21140 0.22027 0.22252 0.23451 0.23906 Eigenvalues --- 0.24284 0.25645 0.27170 0.28467 0.28872 Eigenvalues --- 0.28979 0.29161 0.29374 0.29448 0.30070 Eigenvalues --- 0.30536 0.32105 0.34716 0.34780 0.37146 Eigenvalues --- 0.74359 0.76673 1.026191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D58 D15 D73 1 0.57546 0.57503 -0.17371 -0.12989 0.12889 D72 D9 D60 D44 D6 1 0.12749 0.12604 0.11760 0.11323 0.11192 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.29461 0.04113 0.00009 -0.02476 2 R2 -0.05515 -0.07378 0.00006 0.00002 3 R3 -0.00265 0.00207 0.00002 0.00356 4 R4 -0.05512 -0.06985 0.00000 0.00904 5 R5 -0.00265 0.00207 0.00004 0.01348 6 R6 -0.28013 0.57503 0.00002 0.01402 7 R7 -0.02571 -0.00274 -0.00013 0.01538 8 R8 -0.17109 0.02333 0.00011 0.01802 9 R9 -0.28020 0.57546 0.00001 0.01987 10 R10 -0.02569 -0.01039 0.00001 0.02435 11 R11 -0.17109 0.02280 -0.00003 0.02620 12 R12 0.08274 -0.09059 0.00000 0.02823 13 R13 -0.01432 -0.01072 -0.00008 0.02883 14 R14 -0.01979 -0.00068 -0.00004 0.03605 15 R15 -0.01426 -0.01026 0.00003 0.03613 16 R16 -0.01978 -0.00172 0.00003 0.03839 17 R17 0.02523 0.01370 0.00006 0.03891 18 R18 -0.01310 0.00115 -0.00002 0.03955 19 R19 -0.01024 0.00324 -0.00002 0.04090 20 R20 -0.01309 0.00100 -0.00001 0.04174 21 R21 -0.01024 0.00312 -0.00001 0.04414 22 R22 -0.09871 0.01899 -0.00002 0.04626 23 R23 -0.05008 0.00939 -0.00010 0.05288 24 R24 -0.09872 0.01758 -0.00002 0.05820 25 R25 -0.05008 0.00993 -0.00002 0.06960 26 A1 -0.02176 0.02442 0.00001 0.07127 27 A2 0.00845 -0.01816 0.00004 0.07246 28 A3 -0.00728 -0.00889 -0.00003 0.07599 29 A4 -0.02169 0.02444 0.00001 0.07937 30 A5 0.00845 -0.02034 -0.00005 0.08258 31 A6 -0.00727 -0.00806 -0.00004 0.10372 32 A7 -0.05844 -0.02028 0.00000 0.10475 33 A8 0.01091 0.02084 -0.00001 0.10823 34 A9 -0.10953 0.03084 -0.00002 0.10855 35 A10 0.00799 -0.06419 -0.00010 0.10908 36 A11 -0.01750 -0.03538 0.00003 0.12231 37 A12 0.12670 0.00049 -0.00008 0.15843 38 A13 -0.05828 -0.02496 -0.00002 0.16072 39 A14 0.01082 0.02382 0.00003 0.17928 40 A15 -0.10944 0.02302 0.00000 0.21032 41 A16 0.00794 -0.06066 0.00016 0.21140 42 A17 -0.01744 -0.03717 0.00001 0.22027 43 A18 0.12669 0.00662 -0.00011 0.22252 44 A19 0.02680 -0.01884 -0.00002 0.23451 45 A20 -0.06074 -0.06032 -0.00002 0.23906 46 A21 -0.07720 -0.05662 -0.00016 0.24284 47 A22 -0.03409 0.02416 -0.00023 0.25645 48 A23 0.06861 0.01972 -0.00016 0.27170 49 A24 0.02487 0.02735 0.00000 0.28467 50 A25 0.02687 -0.01970 0.00001 0.28872 51 A26 -0.06068 -0.04344 0.00000 0.28979 52 A27 -0.07722 -0.06661 -0.00003 0.29161 53 A28 -0.03408 0.01879 -0.00001 0.29374 54 A29 0.06864 0.02203 0.00001 0.29448 55 A30 0.02481 0.02871 -0.00013 0.30070 56 A31 0.02581 0.01417 0.00001 0.30536 57 A32 -0.07582 0.00930 0.00050 0.32105 58 A33 0.05170 -0.01704 0.00010 0.34716 59 A34 0.05138 0.00002 0.00000 0.34780 60 A35 -0.04737 -0.00953 -0.00026 0.37146 61 A36 -0.00811 0.00080 0.00000 0.74359 62 A37 0.02588 0.01490 -0.00003 0.76673 63 A38 -0.07580 0.01072 -0.00074 1.02619 64 A39 0.05169 -0.01978 0.000001000.00000 65 A40 0.05129 0.00077 0.000001000.00000 66 A41 -0.04733 -0.01043 0.000001000.00000 67 A42 -0.00813 0.00129 0.000001000.00000 68 A43 0.01126 -0.01540 0.000001000.00000 69 A44 -0.19879 0.03057 0.000001000.00000 70 A45 0.18503 -0.01491 0.000001000.00000 71 A46 0.01132 -0.01327 0.000001000.00000 72 A47 -0.19882 0.02870 0.000001000.00000 73 A48 0.18502 -0.01540 0.000001000.00000 74 A49 0.03429 -0.00781 0.000001000.00000 75 D1 0.00015 -0.00307 0.000001000.00000 76 D2 0.09059 0.01533 0.000001000.00000 77 D3 -0.09045 -0.01576 0.000001000.00000 78 D4 -0.00001 0.00264 0.000001000.00000 79 D5 0.01144 0.02936 0.000001000.00000 80 D6 0.03466 0.11192 0.000001000.00000 81 D7 -0.06722 -0.01773 0.000001000.00000 82 D8 0.10023 0.04348 0.000001000.00000 83 D9 0.12345 0.12604 0.000001000.00000 84 D10 0.02157 -0.00361 0.000001000.00000 85 D11 -0.01146 -0.02904 0.000001000.00000 86 D12 -0.03463 -0.10958 0.000001000.00000 87 D13 0.06717 0.02462 0.000001000.00000 88 D14 -0.10010 -0.04935 0.000001000.00000 89 D15 -0.12327 -0.12989 0.000001000.00000 90 D16 -0.02147 0.00431 0.000001000.00000 91 D17 -0.04023 0.02294 0.000001000.00000 92 D18 0.01265 0.02585 0.000001000.00000 93 D19 0.00970 0.01621 0.000001000.00000 94 D20 -0.04131 0.02721 0.000001000.00000 95 D21 0.01157 0.03012 0.000001000.00000 96 D22 0.00862 0.02049 0.000001000.00000 97 D23 0.08840 0.00225 0.000001000.00000 98 D24 0.14128 0.00516 0.000001000.00000 99 D25 0.13833 -0.00447 0.000001000.00000 100 D26 -0.01745 -0.10267 0.000001000.00000 101 D27 0.01060 -0.08149 0.000001000.00000 102 D28 -0.00806 -0.08553 0.000001000.00000 103 D29 0.04368 -0.04566 0.000001000.00000 104 D30 0.07172 -0.02449 0.000001000.00000 105 D31 0.05307 -0.02853 0.000001000.00000 106 D32 0.02293 0.02987 0.000001000.00000 107 D33 0.05098 0.05105 0.000001000.00000 108 D34 0.03233 0.04701 0.000001000.00000 109 D35 0.03939 -0.00036 0.000001000.00000 110 D36 -0.01348 -0.00276 0.000001000.00000 111 D37 -0.01057 0.00823 0.000001000.00000 112 D38 0.04052 -0.00725 0.000001000.00000 113 D39 -0.01234 -0.00965 0.000001000.00000 114 D40 -0.00943 0.00134 0.000001000.00000 115 D41 -0.08918 0.01088 0.000001000.00000 116 D42 -0.14204 0.00848 0.000001000.00000 117 D43 -0.13913 0.01947 0.000001000.00000 118 D44 0.01683 0.11323 0.000001000.00000 119 D45 -0.01127 0.09476 0.000001000.00000 120 D46 0.00735 0.09858 0.000001000.00000 121 D47 -0.04414 0.05368 0.000001000.00000 122 D48 -0.07224 0.03522 0.000001000.00000 123 D49 -0.05362 0.03904 0.000001000.00000 124 D50 -0.02338 -0.02021 0.000001000.00000 125 D51 -0.05147 -0.03867 0.000001000.00000 126 D52 -0.03286 -0.03485 0.000001000.00000 127 D53 0.00063 -0.01337 0.000001000.00000 128 D54 0.07156 0.03587 0.000001000.00000 129 D55 -0.04571 -0.10805 0.000001000.00000 130 D56 -0.07038 -0.07903 0.000001000.00000 131 D57 0.00055 -0.02979 0.000001000.00000 132 D58 -0.11671 -0.17371 0.000001000.00000 133 D59 0.04707 0.06836 0.000001000.00000 134 D60 0.11800 0.11760 0.000001000.00000 135 D61 0.00074 -0.02632 0.000001000.00000 136 D62 -0.05284 0.01492 0.000001000.00000 137 D63 0.08429 0.00048 0.000001000.00000 138 D64 -0.04784 0.05221 0.000001000.00000 139 D65 0.08930 0.03777 0.000001000.00000 140 D66 -0.17277 -0.08014 0.000001000.00000 141 D67 -0.03564 -0.09458 0.000001000.00000 142 D68 0.05174 0.03090 0.000001000.00000 143 D69 -0.08532 0.03230 0.000001000.00000 144 D70 0.04683 -0.00223 0.000001000.00000 145 D71 -0.09022 -0.00082 0.000001000.00000 146 D72 0.17165 0.12749 0.000001000.00000 147 D73 0.03460 0.12889 0.000001000.00000 148 D74 0.00050 -0.00758 0.000001000.00000 149 D75 0.04062 -0.03438 0.000001000.00000 150 D76 0.04973 -0.03000 0.000001000.00000 151 D77 -0.03963 0.01613 0.000001000.00000 152 D78 0.00050 -0.01067 0.000001000.00000 153 D79 0.00960 -0.00629 0.000001000.00000 154 D80 -0.04868 0.01126 0.000001000.00000 155 D81 -0.00856 -0.01554 0.000001000.00000 156 D82 0.00055 -0.01116 0.000001000.00000 157 D83 0.08247 -0.05567 0.000001000.00000 158 D84 -0.04519 -0.04213 0.000001000.00000 159 D85 -0.08203 0.03703 0.000001000.00000 160 D86 0.04553 0.03515 0.000001000.00000 RFO step: Lambda0=2.928449698D-07 Lambda=-5.41503834D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08227502 RMS(Int)= 0.00287862 Iteration 2 RMS(Cart)= 0.00369376 RMS(Int)= 0.00063564 Iteration 3 RMS(Cart)= 0.00000567 RMS(Int)= 0.00063562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65433 -0.00067 0.00000 -0.01440 -0.01351 2.64082 R2 2.62816 0.00036 0.00000 0.00833 0.00870 2.63686 R3 2.05542 0.00001 0.00000 0.00016 0.00016 2.05558 R4 2.62805 0.00039 0.00000 0.01014 0.01063 2.63868 R5 2.05542 0.00001 0.00000 0.00034 0.00034 2.05576 R6 4.32961 0.00011 0.00000 0.05299 0.05261 4.38222 R7 2.86175 0.00006 0.00000 -0.00247 -0.00279 2.85896 R8 2.05464 0.00014 0.00000 -0.02411 -0.02411 2.03052 R9 4.32925 0.00011 0.00000 0.03421 0.03421 4.36346 R10 2.86203 0.00001 0.00000 0.00142 0.00155 2.86358 R11 2.05464 0.00013 0.00000 -0.02424 -0.02424 2.03040 R12 2.64241 -0.00042 0.00000 -0.03122 -0.03204 2.61037 R13 2.79537 0.00004 0.00000 -0.00133 -0.00135 2.79401 R14 2.04094 0.00007 0.00000 -0.00050 -0.00050 2.04044 R15 2.79553 0.00006 0.00000 0.00637 0.00625 2.80178 R16 2.04101 0.00006 0.00000 0.00214 0.00214 2.04315 R17 2.94478 -0.00003 0.00000 0.00169 0.00141 2.94619 R18 2.06645 -0.00001 0.00000 -0.00147 -0.00147 2.06498 R19 2.07480 -0.00001 0.00000 -0.00099 -0.00099 2.07381 R20 2.06648 0.00000 0.00000 0.00053 0.00053 2.06700 R21 2.07480 -0.00001 0.00000 -0.00161 -0.00161 2.07319 R22 2.64651 -0.00016 0.00000 -0.01513 -0.01491 2.63160 R23 2.27168 0.00001 0.00000 -0.00529 -0.00529 2.26639 R24 2.64643 -0.00017 0.00000 -0.02143 -0.02130 2.62513 R25 2.27169 0.00002 0.00000 -0.00422 -0.00422 2.26746 A1 2.06933 0.00003 0.00000 0.00488 0.00427 2.07359 A2 2.08752 -0.00002 0.00000 0.00594 0.00559 2.09311 A3 2.09757 -0.00001 0.00000 0.00137 0.00102 2.09860 A4 2.06934 0.00002 0.00000 0.00797 0.00671 2.07605 A5 2.08762 -0.00002 0.00000 0.00824 0.00706 2.09468 A6 2.09762 0.00001 0.00000 0.00400 0.00281 2.10043 A7 1.65403 -0.00004 0.00000 -0.02958 -0.02945 1.62458 A8 2.08332 0.00000 0.00000 0.01331 0.01212 2.09544 A9 2.08845 0.00000 0.00000 -0.00713 -0.00714 2.08131 A10 1.73054 0.00003 0.00000 -0.01157 -0.01219 1.71835 A11 1.71585 0.00002 0.00000 0.00320 0.00371 1.71957 A12 2.02622 -0.00001 0.00000 0.01041 0.01080 2.03702 A13 1.65461 -0.00005 0.00000 -0.00800 -0.00834 1.64628 A14 2.08290 0.00001 0.00000 -0.01564 -0.01604 2.06686 A15 2.08877 -0.00001 0.00000 -0.00725 -0.00700 2.08177 A16 1.73045 0.00003 0.00000 0.00935 0.00899 1.73944 A17 1.71595 0.00002 0.00000 0.00087 0.00110 1.71705 A18 2.02605 0.00000 0.00000 0.02174 0.02198 2.04803 A19 1.86651 0.00002 0.00000 -0.01029 -0.01239 1.85412 A20 1.73292 -0.00002 0.00000 -0.01951 -0.01856 1.71436 A21 1.58939 -0.00003 0.00000 -0.01642 -0.01535 1.57403 A22 1.87248 0.00003 0.00000 -0.00180 -0.00234 1.87014 A23 2.20545 0.00000 0.00000 0.02047 0.02052 2.22597 A24 2.08149 -0.00001 0.00000 0.00536 0.00479 2.08629 A25 1.86693 0.00003 0.00000 0.01735 0.01532 1.88225 A26 1.73252 0.00003 0.00000 0.00193 0.00304 1.73556 A27 1.58979 -0.00005 0.00000 -0.02806 -0.02732 1.56247 A28 1.87259 -0.00001 0.00000 -0.00106 -0.00131 1.87127 A29 2.20528 0.00001 0.00000 0.01454 0.01505 2.22032 A30 2.08130 0.00000 0.00000 -0.00816 -0.00840 2.07290 A31 1.96961 -0.00003 0.00000 -0.00012 -0.00255 1.96705 A32 1.93400 0.00002 0.00000 0.00174 0.00252 1.93652 A33 1.85771 0.00000 0.00000 -0.00606 -0.00530 1.85240 A34 1.94942 0.00000 0.00000 0.00184 0.00254 1.95196 A35 1.90602 0.00002 0.00000 -0.00018 0.00053 1.90655 A36 1.83992 -0.00001 0.00000 0.00251 0.00214 1.84206 A37 1.96964 -0.00004 0.00000 0.00866 0.00578 1.97541 A38 1.93392 0.00003 0.00000 -0.01350 -0.01247 1.92145 A39 1.85793 0.00000 0.00000 0.01585 0.01650 1.87444 A40 1.94933 0.00000 0.00000 -0.00567 -0.00507 1.94426 A41 1.90607 0.00002 0.00000 0.00463 0.00549 1.91155 A42 1.83978 -0.00001 0.00000 -0.00977 -0.01012 1.82966 A43 1.88601 0.00000 0.00000 0.00341 0.00293 1.88894 A44 2.27677 -0.00002 0.00000 -0.01713 -0.01694 2.25983 A45 2.12021 0.00003 0.00000 0.01337 0.01349 2.13371 A46 1.88600 0.00001 0.00000 0.00390 0.00331 1.88930 A47 2.27673 -0.00003 0.00000 -0.02046 -0.02024 2.25649 A48 2.12027 0.00002 0.00000 0.01619 0.01636 2.13663 A49 1.89907 -0.00004 0.00000 -0.00480 -0.00494 1.89412 D1 0.00053 0.00000 0.00000 0.03359 0.03357 0.03409 D2 -2.88692 -0.00004 0.00000 -0.05500 -0.05511 -2.94203 D3 2.88733 0.00005 0.00000 0.08677 0.08684 2.97417 D4 -0.00012 0.00000 0.00000 -0.00182 -0.00184 -0.00196 D5 1.18228 -0.00001 0.00000 -0.00042 -0.00123 1.18105 D6 -0.62069 -0.00001 0.00000 0.02787 0.02829 -0.59240 D7 2.96918 -0.00001 0.00000 -0.01596 -0.01569 2.95348 D8 -1.70301 -0.00005 0.00000 -0.05460 -0.05537 -1.75837 D9 2.77721 -0.00006 0.00000 -0.02630 -0.02585 2.75136 D10 0.08389 -0.00005 0.00000 -0.07014 -0.06983 0.01406 D11 -1.18237 0.00001 0.00000 -0.01115 -0.01075 -1.19312 D12 0.62076 0.00002 0.00000 -0.00845 -0.00861 0.61215 D13 -2.96980 0.00001 0.00000 -0.00583 -0.00564 -2.97544 D14 1.70358 0.00005 0.00000 0.07859 0.07886 1.78245 D15 -2.77648 0.00006 0.00000 0.08130 0.08101 -2.69547 D16 -0.08385 0.00005 0.00000 0.08392 0.08398 0.00013 D17 -1.01738 0.00002 0.00000 -0.08742 -0.08732 -1.10469 D18 -2.96134 -0.00001 0.00000 -0.07480 -0.07430 -3.03564 D19 1.22929 0.00001 0.00000 -0.07474 -0.07447 1.15481 D20 1.09078 0.00002 0.00000 -0.08295 -0.08350 1.00728 D21 -0.85319 -0.00001 0.00000 -0.07032 -0.07048 -0.92367 D22 -2.94574 0.00001 0.00000 -0.07026 -0.07065 -3.01640 D23 -3.12803 0.00003 0.00000 -0.07417 -0.07436 3.08079 D24 1.21118 0.00000 0.00000 -0.06155 -0.06135 1.14984 D25 -0.88137 0.00001 0.00000 -0.06149 -0.06152 -0.94289 D26 0.58629 -0.00001 0.00000 -0.11628 -0.11620 0.47009 D27 2.78709 -0.00002 0.00000 -0.12791 -0.12839 2.65869 D28 -1.50435 -0.00001 0.00000 -0.13739 -0.13757 -1.64191 D29 -1.17290 0.00002 0.00000 -0.07803 -0.07718 -1.25007 D30 1.02790 0.00002 0.00000 -0.08966 -0.08937 0.93853 D31 3.01965 0.00002 0.00000 -0.09914 -0.09854 2.92111 D32 -2.98805 -0.00001 0.00000 -0.07841 -0.07781 -3.06586 D33 -0.78726 -0.00002 0.00000 -0.09003 -0.09000 -0.87726 D34 1.20449 -0.00001 0.00000 -0.09952 -0.09917 1.10532 D35 1.01375 -0.00002 0.00000 -0.08809 -0.08816 0.92560 D36 2.95780 0.00000 0.00000 -0.08337 -0.08376 2.87404 D37 -1.23300 -0.00001 0.00000 -0.09705 -0.09726 -1.33026 D38 -1.09409 -0.00002 0.00000 -0.07187 -0.07133 -1.16542 D39 0.84995 -0.00001 0.00000 -0.06714 -0.06693 0.78302 D40 2.94234 -0.00001 0.00000 -0.08083 -0.08044 2.86191 D41 3.12489 -0.00003 0.00000 -0.09715 -0.09697 3.02793 D42 -1.21425 -0.00002 0.00000 -0.09243 -0.09257 -1.30681 D43 0.87814 -0.00002 0.00000 -0.10611 -0.10607 0.77207 D44 -0.58884 0.00000 0.00000 -0.08022 -0.08007 -0.66891 D45 -2.78979 0.00001 0.00000 -0.08398 -0.08350 -2.87328 D46 1.50156 0.00001 0.00000 -0.08447 -0.08434 1.41723 D47 1.17087 -0.00003 0.00000 -0.08826 -0.08889 1.08198 D48 -1.03007 -0.00002 0.00000 -0.09203 -0.09231 -1.12239 D49 -3.02191 -0.00002 0.00000 -0.09252 -0.09315 -3.11506 D50 2.98604 0.00001 0.00000 -0.07590 -0.07597 2.91008 D51 0.78510 0.00002 0.00000 -0.07967 -0.07939 0.70571 D52 -1.20674 0.00002 0.00000 -0.08016 -0.08023 -1.28697 D53 0.00202 0.00000 0.00000 0.09679 0.09665 0.09867 D54 -1.84351 -0.00005 0.00000 0.08795 0.08744 -1.75607 D55 1.82469 -0.00005 0.00000 0.08108 0.08047 1.90516 D56 1.84779 0.00000 0.00000 0.06995 0.07002 1.91781 D57 0.00226 -0.00005 0.00000 0.06111 0.06081 0.06307 D58 -2.61273 -0.00005 0.00000 0.05424 0.05384 -2.55889 D59 -1.81983 0.00003 0.00000 0.11711 0.11771 -1.70212 D60 2.61783 -0.00001 0.00000 0.10826 0.10850 2.72632 D61 0.00283 -0.00002 0.00000 0.10139 0.10153 0.10437 D62 1.86306 0.00004 0.00000 -0.07152 -0.07325 1.78981 D63 -1.25751 0.00004 0.00000 -0.05235 -0.05385 -1.31136 D64 -0.07617 0.00002 0.00000 -0.05206 -0.05196 -0.12813 D65 3.08644 0.00002 0.00000 -0.03289 -0.03255 3.05389 D66 -2.73586 -0.00001 0.00000 -0.10085 -0.10096 -2.83681 D67 0.42675 -0.00001 0.00000 -0.08168 -0.08155 0.34520 D68 -1.86718 0.00001 0.00000 -0.06936 -0.06791 -1.93509 D69 1.25356 -0.00004 0.00000 -0.09014 -0.08874 1.16481 D70 0.07239 0.00005 0.00000 -0.05003 -0.05040 0.02199 D71 -3.09007 0.00000 0.00000 -0.07081 -0.07123 3.12189 D72 2.73155 0.00006 0.00000 -0.03584 -0.03600 2.69555 D73 -0.43091 0.00001 0.00000 -0.05662 -0.05683 -0.48774 D74 0.00176 0.00000 0.00000 0.13398 0.13401 0.13577 D75 -2.19074 -0.00001 0.00000 0.14982 0.15023 -2.04051 D76 2.06445 -0.00001 0.00000 0.16226 0.16221 2.22666 D77 2.19442 0.00000 0.00000 0.13771 0.13741 2.33183 D78 0.00192 -0.00001 0.00000 0.15356 0.15363 0.15555 D79 -2.02608 -0.00001 0.00000 0.16599 0.16562 -1.86047 D80 -2.06058 0.00001 0.00000 0.14175 0.14185 -1.91872 D81 2.03011 0.00000 0.00000 0.15759 0.15807 2.18818 D82 0.00210 0.00000 0.00000 0.17003 0.17006 0.17216 D83 0.12274 0.00001 0.00000 0.02022 0.01968 0.14242 D84 -3.03761 0.00001 0.00000 0.00269 0.00154 -3.03606 D85 -0.12134 -0.00003 0.00000 0.01759 0.01787 -0.10346 D86 3.03887 0.00001 0.00000 0.03664 0.03749 3.07636 Item Value Threshold Converged? Maximum Force 0.000675 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.345245 0.001800 NO RMS Displacement 0.082237 0.001200 NO Predicted change in Energy=-4.728296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704273 2.392762 0.712291 2 6 0 0.755856 2.391608 -0.684217 3 6 0 -0.141772 1.487973 1.354642 4 6 0 -0.070216 1.514827 -1.390330 5 6 0 1.111253 -0.347030 0.691086 6 6 0 1.046798 -0.380217 -0.688359 7 6 0 -1.448617 1.217856 -0.835282 8 1 0 0.071470 1.397030 -2.448853 9 6 0 -1.458689 1.099578 0.719246 10 1 0 -1.880357 0.334951 -1.312938 11 1 0 -2.086781 2.057702 -1.138144 12 1 0 -1.749549 0.095500 1.041196 13 1 0 -2.230025 1.761401 1.132320 14 1 0 -0.062097 1.358982 2.418400 15 6 0 0.214476 -1.408991 1.195148 16 1 0 1.934581 -0.010628 1.303320 17 6 0 0.041027 -1.405594 -1.056127 18 1 0 1.842718 -0.158415 -1.385702 19 8 0 -0.487676 -1.935696 0.114011 20 1 0 1.444246 2.950317 1.282209 21 1 0 1.534241 2.949301 -1.200493 22 8 0 -0.337689 -1.742677 -2.143639 23 8 0 0.031190 -1.781828 2.320214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397461 0.000000 3 C 1.395368 2.404005 0.000000 4 C 2.406577 1.396329 2.746036 0.000000 5 C 2.769935 3.085110 2.318969 3.032272 0.000000 6 C 3.125469 2.787056 3.012754 2.309042 1.381349 7 C 2.900055 2.502043 2.564484 1.515342 3.366245 8 H 3.374129 2.138109 3.810554 1.074440 3.739267 9 C 2.520075 2.922886 1.512894 2.559415 2.949250 10 H 3.875106 3.402168 3.386462 2.162108 3.664825 11 H 3.365465 2.897953 3.212730 2.103532 4.399573 12 H 3.377400 3.811328 2.149925 3.278257 2.915922 13 H 3.030700 3.551402 2.117779 3.330066 3.975464 14 H 2.137015 3.370696 1.074507 3.811925 2.696449 15 C 3.863466 4.274302 2.923140 3.913369 1.478529 16 H 2.763921 3.333232 2.561188 3.688086 1.079753 17 C 4.242016 3.881757 3.770670 2.941585 2.306229 18 H 3.493728 2.859365 3.762749 2.541471 2.209901 19 O 4.529263 4.572647 3.657912 3.787271 2.326682 20 H 1.087766 2.157050 2.158506 3.390676 3.366423 21 H 2.158083 1.087863 3.387214 2.160564 3.823976 22 O 5.132628 4.518635 4.765863 3.354154 3.476052 23 O 4.523898 5.193199 3.413772 4.964510 2.424714 6 7 8 9 10 6 C 0.000000 7 C 2.966904 0.000000 8 H 2.684998 2.224046 0.000000 9 C 3.232431 1.559054 3.530824 0.000000 10 H 3.077303 1.092738 2.495584 2.211839 0.000000 11 H 3.995632 1.097415 2.610075 2.182292 1.743857 12 H 3.322231 2.207128 4.146147 1.093812 2.369894 13 H 4.317287 2.185749 4.272522 1.097087 2.852424 14 H 3.729130 3.539605 4.869234 2.214697 4.275230 15 C 2.301897 3.713334 4.601407 3.052684 3.704072 16 H 2.211683 4.186744 4.419445 3.617732 4.638748 17 C 1.482641 3.024946 3.129747 3.417160 2.605218 18 H 1.081190 3.609705 2.585928 4.112498 3.756326 19 O 2.327642 3.430664 4.241224 3.243773 3.021850 20 H 3.890187 3.981689 4.268259 3.488437 4.962651 21 H 3.403759 3.468246 2.471366 4.008055 4.301971 22 O 2.427126 3.422092 3.180932 4.187024 2.717797 23 O 3.470949 4.598379 5.731559 3.617366 4.618935 11 12 13 14 15 11 H 0.000000 12 H 2.951861 0.000000 13 H 2.294193 1.736199 0.000000 14 H 4.151693 2.518049 2.552617 0.000000 15 C 4.770534 2.478828 4.003862 3.038834 0.000000 16 H 5.139075 3.694968 4.529158 2.665700 2.219433 17 C 4.065552 3.139778 4.469545 4.441379 2.257949 18 H 4.518122 4.342659 5.158814 4.516857 3.297862 19 O 4.480207 2.564713 4.212037 4.043047 1.392585 20 H 4.372987 4.290500 3.864745 2.468267 4.530284 21 H 3.729697 4.894142 4.585065 4.263073 5.145443 22 O 4.302700 3.938961 5.156686 5.523444 3.400549 23 O 5.584625 2.886395 4.367912 3.143728 1.199323 16 17 18 19 20 16 H 0.000000 17 C 3.331436 0.000000 18 H 2.694646 2.215889 0.000000 19 O 3.314766 1.389157 3.292203 0.000000 20 H 3.001344 5.139143 4.115913 5.382390 0.000000 21 H 3.897503 4.606044 3.128476 5.447868 2.484332 22 O 4.477135 1.199890 2.799737 2.270845 6.077492 23 O 2.791795 3.397253 4.432935 2.271614 5.046521 21 22 23 21 H 0.000000 22 O 5.138901 0.000000 23 O 6.085895 4.479240 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.240769 0.965110 -0.607799 2 6 0 -2.370270 -0.413889 -0.793506 3 6 0 -1.266424 1.436411 0.272871 4 6 0 -1.549474 -1.274427 -0.061725 5 6 0 0.478140 0.734968 -1.084365 6 6 0 0.384020 -0.641422 -1.153779 7 6 0 -1.179609 -0.886633 1.355694 8 1 0 -1.532916 -2.320241 -0.307532 9 6 0 -0.917203 0.642183 1.512264 10 1 0 -0.337955 -1.482628 1.716921 11 1 0 -2.033380 -1.173050 1.982879 12 1 0 0.117092 0.841417 1.807160 13 1 0 -1.525015 1.036015 2.336316 14 1 0 -1.040443 2.486700 0.292654 15 6 0 1.596933 1.049954 -0.170508 16 1 0 0.186629 1.453077 -1.836167 17 6 0 1.387147 -1.197799 -0.214415 18 1 0 0.085325 -1.234227 -2.007205 19 8 0 2.032324 -0.138253 0.410777 20 1 0 -2.755009 1.653209 -1.275116 21 1 0 -2.986238 -0.798439 -1.603536 22 8 0 1.627860 -2.343346 0.049241 23 8 0 2.075687 2.113029 0.110637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1994839 0.8594417 0.6636653 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.2933934464 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.67D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998570 -0.035353 0.001219 0.040095 Ang= -6.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677559309 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0090 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 -0.005730658 -0.000116757 0.007249253 2 6 -0.005916631 0.000629065 -0.008881903 3 6 0.003605342 0.006830105 -0.011327034 4 6 0.003539056 0.005823473 0.012888903 5 6 0.001155527 -0.002362815 0.009001280 6 6 0.000931030 -0.001422720 -0.011110884 7 6 0.001613975 -0.000199282 0.000523745 8 1 -0.000338017 -0.001018462 -0.008947714 9 6 -0.000030984 -0.003747303 -0.000129186 10 1 0.000217773 -0.001054417 0.000427608 11 1 -0.000273317 0.000540515 -0.000086513 12 1 -0.001252064 0.000576353 -0.000194827 13 1 0.000487416 0.001350937 -0.000211564 14 1 -0.000257064 -0.001449494 0.009042000 15 6 0.003148742 0.008396525 0.003290329 16 1 0.000732233 -0.001651546 -0.000636873 17 6 0.004657310 0.006729445 -0.002895789 18 1 -0.000800807 0.001278049 0.000589184 19 8 -0.003436881 -0.005813161 0.000412162 20 1 0.001201366 -0.001842971 0.000074696 21 1 0.001758458 -0.002388685 0.000270100 22 8 -0.002576261 -0.004706978 -0.003634688 23 8 -0.002435544 -0.004379875 0.004287714 ------------------------------------------------------------------- Cartesian Forces: Max 0.012888903 RMS 0.004374267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010416755 RMS 0.001938069 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02534 -0.00029 0.00425 0.00917 0.01346 Eigenvalues --- 0.01403 0.01631 0.01867 0.01990 0.02434 Eigenvalues --- 0.02610 0.02820 0.02919 0.03587 0.03602 Eigenvalues --- 0.03826 0.03874 0.03931 0.04085 0.04186 Eigenvalues --- 0.04411 0.04613 0.05283 0.05807 0.06958 Eigenvalues --- 0.07119 0.07213 0.07619 0.07934 0.08243 Eigenvalues --- 0.10357 0.10620 0.10869 0.10951 0.11092 Eigenvalues --- 0.12238 0.15839 0.15983 0.17892 0.21027 Eigenvalues --- 0.21137 0.22017 0.22641 0.23423 0.23813 Eigenvalues --- 0.24340 0.25616 0.27205 0.28467 0.28872 Eigenvalues --- 0.28979 0.29147 0.29365 0.29444 0.30052 Eigenvalues --- 0.30477 0.32102 0.34716 0.34780 0.37114 Eigenvalues --- 0.74356 0.76738 1.025701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D58 D60 D26 1 0.57871 0.57383 -0.16097 0.13577 -0.12631 D9 D6 D72 D73 D15 1 0.12351 0.11688 0.11521 0.11497 -0.11408 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.28418 0.03958 0.00344 -0.02534 2 R2 -0.05037 -0.07218 0.00017 -0.00029 3 R3 -0.00240 0.00203 -0.00125 0.00425 4 R4 -0.04721 -0.07203 -0.00083 0.00917 5 R5 -0.00235 0.00205 0.00017 0.01346 6 R6 -0.28673 0.57871 0.00024 0.01403 7 R7 -0.02354 -0.00593 0.00244 0.01631 8 R8 -0.17308 0.02471 -0.00308 0.01867 9 R9 -0.29023 0.57383 0.00035 0.01990 10 R10 -0.02507 -0.00649 -0.00089 0.02434 11 R11 -0.17311 0.02412 -0.00053 0.02610 12 R12 0.07798 -0.08950 -0.00004 0.02820 13 R13 -0.01366 -0.00969 0.00288 0.02919 14 R14 -0.01834 -0.00082 -0.00060 0.03587 15 R15 -0.01133 -0.00935 -0.00117 0.03602 16 R16 -0.01770 -0.00152 -0.00074 0.03826 17 R17 0.02475 0.01353 -0.00071 0.03874 18 R18 -0.01241 0.00120 -0.00097 0.03931 19 R19 -0.00966 0.00334 -0.00059 0.04085 20 R20 -0.01193 0.00102 0.00229 0.04186 21 R21 -0.00981 0.00305 0.00029 0.04411 22 R22 -0.10089 0.01920 -0.00021 0.04613 23 R23 -0.04998 0.00964 0.00182 0.05283 24 R24 -0.10212 0.01568 0.00030 0.05807 25 R25 -0.04972 0.01030 -0.00139 0.06958 26 A1 -0.02255 0.02640 0.00026 0.07119 27 A2 0.01433 -0.01753 0.00089 0.07213 28 A3 -0.00462 -0.00970 0.00378 0.07619 29 A4 -0.01906 0.02333 0.00021 0.07934 30 A5 0.01382 -0.01773 0.00083 0.08243 31 A6 -0.00406 -0.00620 -0.00021 0.10357 32 A7 -0.06190 -0.02206 0.00028 0.10620 33 A8 0.00920 0.02009 -0.00133 0.10869 34 A9 -0.11071 0.02703 -0.00046 0.10951 35 A10 0.00831 -0.06697 0.00130 0.11092 36 A11 -0.01379 -0.03403 0.00112 0.12238 37 A12 0.12604 0.00160 0.00437 0.15839 38 A13 -0.05626 -0.02530 0.00039 0.15983 39 A14 0.00454 0.02036 0.00115 0.17892 40 A15 -0.11103 0.02242 0.00013 0.21027 41 A16 0.01102 -0.05672 -0.00107 0.21137 42 A17 -0.01543 -0.03618 -0.00037 0.22017 43 A18 0.13046 0.00914 0.01562 0.22641 44 A19 0.02395 -0.02367 -0.00049 0.23423 45 A20 -0.06344 -0.05967 0.00173 0.23813 46 A21 -0.07089 -0.05701 0.00967 0.24340 47 A22 -0.03448 0.02191 0.00159 0.25616 48 A23 0.06626 0.02087 0.00580 0.27205 49 A24 0.02128 0.02408 0.00037 0.28467 50 A25 0.03002 -0.01652 -0.00085 0.28872 51 A26 -0.05072 -0.04330 0.00027 0.28979 52 A27 -0.08000 -0.06765 0.00061 0.29147 53 A28 -0.03496 0.02078 0.00105 0.29365 54 A29 0.06913 0.02098 -0.00023 0.29444 55 A30 0.01915 0.02506 0.00055 0.30052 56 A31 0.02200 0.01566 -0.00013 0.30477 57 A32 -0.07545 0.00993 -0.00103 0.32102 58 A33 0.05256 -0.01971 -0.00040 0.34716 59 A34 0.05272 -0.00060 -0.00001 0.34780 60 A35 -0.04662 -0.01041 0.00342 0.37114 61 A36 -0.00734 0.00264 -0.00020 0.74356 62 A37 0.02730 0.01190 0.00861 0.76738 63 A38 -0.07632 0.01085 0.00612 1.02570 64 A39 0.05345 -0.01601 0.000001000.00000 65 A40 0.04692 0.00141 0.000001000.00000 66 A41 -0.04471 -0.00889 0.000001000.00000 67 A42 -0.00917 -0.00125 0.000001000.00000 68 A43 0.01088 -0.01339 0.000001000.00000 69 A44 -0.19860 0.03004 0.000001000.00000 70 A45 0.18268 -0.01611 0.000001000.00000 71 A46 0.01282 -0.01382 0.000001000.00000 72 A47 -0.20028 0.02871 0.000001000.00000 73 A48 0.18229 -0.01488 0.000001000.00000 74 A49 0.03350 -0.00743 0.000001000.00000 75 D1 0.00883 0.00429 0.000001000.00000 76 D2 0.07274 0.00892 0.000001000.00000 77 D3 -0.06327 -0.00140 0.000001000.00000 78 D4 0.00064 0.00322 0.000001000.00000 79 D5 0.00812 0.02884 0.000001000.00000 80 D6 0.03407 0.11688 0.000001000.00000 81 D7 -0.06268 -0.01886 0.000001000.00000 82 D8 0.07822 0.03547 0.000001000.00000 83 D9 0.10417 0.12351 0.000001000.00000 84 D10 0.00742 -0.01223 0.000001000.00000 85 D11 -0.01032 -0.03245 0.000001000.00000 86 D12 -0.02897 -0.10833 0.000001000.00000 87 D13 0.06277 0.02012 0.000001000.00000 88 D14 -0.07271 -0.03821 0.000001000.00000 89 D15 -0.09136 -0.11408 0.000001000.00000 90 D16 0.00037 0.01437 0.000001000.00000 91 D17 -0.05756 0.00311 0.000001000.00000 92 D18 -0.00364 0.00763 0.000001000.00000 93 D19 -0.00776 -0.00199 0.000001000.00000 94 D20 -0.05962 0.00892 0.000001000.00000 95 D21 -0.00571 0.01345 0.000001000.00000 96 D22 -0.00983 0.00382 0.000001000.00000 97 D23 0.07034 -0.01491 0.000001000.00000 98 D24 0.12426 -0.01039 0.000001000.00000 99 D25 0.12014 -0.02001 0.000001000.00000 100 D26 -0.03734 -0.12631 0.000001000.00000 101 D27 -0.01464 -0.10696 0.000001000.00000 102 D28 -0.03508 -0.11156 0.000001000.00000 103 D29 0.02844 -0.06436 0.000001000.00000 104 D30 0.05114 -0.04501 0.000001000.00000 105 D31 0.03071 -0.04961 0.000001000.00000 106 D32 0.00456 0.01168 0.000001000.00000 107 D33 0.02727 0.03103 0.000001000.00000 108 D34 0.00683 0.02643 0.000001000.00000 109 D35 0.01900 -0.02133 0.000001000.00000 110 D36 -0.03097 -0.02150 0.000001000.00000 111 D37 -0.03056 -0.01217 0.000001000.00000 112 D38 0.02576 -0.02578 0.000001000.00000 113 D39 -0.02421 -0.02595 0.000001000.00000 114 D40 -0.02380 -0.01662 0.000001000.00000 115 D41 -0.10970 -0.01009 0.000001000.00000 116 D42 -0.15966 -0.01026 0.000001000.00000 117 D43 -0.15925 -0.00093 0.000001000.00000 118 D44 -0.00721 0.09293 0.000001000.00000 119 D45 -0.03452 0.07353 0.000001000.00000 120 D46 -0.01788 0.07640 0.000001000.00000 121 D47 -0.06535 0.03592 0.000001000.00000 122 D48 -0.09266 0.01652 0.000001000.00000 123 D49 -0.07602 0.01938 0.000001000.00000 124 D50 -0.03628 -0.03636 0.000001000.00000 125 D51 -0.06359 -0.05576 0.000001000.00000 126 D52 -0.04695 -0.05290 0.000001000.00000 127 D53 0.02897 0.00160 0.000001000.00000 128 D54 0.08867 0.04857 0.000001000.00000 129 D55 -0.01828 -0.09357 0.000001000.00000 130 D56 -0.04530 -0.06579 0.000001000.00000 131 D57 0.01440 -0.01883 0.000001000.00000 132 D58 -0.09255 -0.16097 0.000001000.00000 133 D59 0.07233 0.08880 0.000001000.00000 134 D60 0.13203 0.13577 0.000001000.00000 135 D61 0.02508 -0.00637 0.000001000.00000 136 D62 -0.06696 0.00221 0.000001000.00000 137 D63 0.07111 -0.01246 0.000001000.00000 138 D64 -0.05952 0.04466 0.000001000.00000 139 D65 0.07854 0.02999 0.000001000.00000 140 D66 -0.18233 -0.09424 0.000001000.00000 141 D67 -0.04426 -0.10891 0.000001000.00000 142 D68 0.03124 0.01758 0.000001000.00000 143 D69 -0.10530 0.01734 0.000001000.00000 144 D70 0.03290 -0.01149 0.000001000.00000 145 D71 -0.10364 -0.01174 0.000001000.00000 146 D72 0.14863 0.11521 0.000001000.00000 147 D73 0.01209 0.11497 0.000001000.00000 148 D74 0.03495 0.02195 0.000001000.00000 149 D75 0.07853 -0.00284 0.000001000.00000 150 D76 0.08950 0.00322 0.000001000.00000 151 D77 -0.00655 0.04730 0.000001000.00000 152 D78 0.03703 0.02250 0.000001000.00000 153 D79 0.04800 0.02857 0.000001000.00000 154 D80 -0.01345 0.04372 0.000001000.00000 155 D81 0.03013 0.01893 0.000001000.00000 156 D82 0.04110 0.02499 0.000001000.00000 157 D83 0.08594 -0.05436 0.000001000.00000 158 D84 -0.05034 -0.03968 0.000001000.00000 159 D85 -0.07428 0.04080 0.000001000.00000 160 D86 0.06159 0.03976 0.000001000.00000 RFO step: Lambda0=4.590839380D-04 Lambda=-3.71792937D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06483894 RMS(Int)= 0.00308853 Iteration 2 RMS(Cart)= 0.00347662 RMS(Int)= 0.00075478 Iteration 3 RMS(Cart)= 0.00000665 RMS(Int)= 0.00075475 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64082 0.00583 0.00000 -0.00254 -0.00223 2.63859 R2 2.63686 -0.00437 0.00000 -0.01362 -0.01367 2.62319 R3 2.05558 -0.00009 0.00000 -0.00065 -0.00065 2.05493 R4 2.63868 -0.00531 0.00000 -0.01483 -0.01452 2.62416 R5 2.05576 -0.00010 0.00000 -0.00079 -0.00079 2.05497 R6 4.38222 0.00211 0.00000 -0.08923 -0.08914 4.29307 R7 2.85896 0.00064 0.00000 0.00756 0.00790 2.86686 R8 2.03052 0.00911 0.00000 0.06099 0.06099 2.09151 R9 4.36346 0.00099 0.00000 -0.12615 -0.12657 4.23689 R10 2.86358 -0.00048 0.00000 0.00527 0.00503 2.86861 R11 2.03040 0.00888 0.00000 0.06118 0.06118 2.09158 R12 2.61037 0.01042 0.00000 0.07736 0.07741 2.68778 R13 2.79401 0.00080 0.00000 0.00475 0.00473 2.79874 R14 2.04044 -0.00032 0.00000 0.00071 0.00071 2.04114 R15 2.80178 0.00085 0.00000 0.00684 0.00723 2.80902 R16 2.04315 -0.00071 0.00000 0.00004 0.00004 2.04320 R17 2.94619 -0.00029 0.00000 -0.00986 -0.00945 2.93673 R18 2.06498 0.00058 0.00000 0.00304 0.00304 2.06801 R19 2.07381 0.00060 0.00000 0.00308 0.00308 2.07690 R20 2.06700 -0.00025 0.00000 -0.00081 -0.00081 2.06619 R21 2.07319 0.00039 0.00000 0.00172 0.00172 2.07491 R22 2.63160 0.00537 0.00000 0.02527 0.02464 2.65624 R23 2.26639 0.00575 0.00000 0.01210 0.01210 2.27849 R24 2.62513 0.00597 0.00000 0.02660 0.02619 2.65131 R25 2.26746 0.00543 0.00000 0.01143 0.01143 2.27890 A1 2.07359 0.00044 0.00000 -0.00829 -0.00938 2.06421 A2 2.09311 0.00020 0.00000 0.00251 0.00164 2.09475 A3 2.09860 -0.00075 0.00000 -0.00806 -0.00878 2.08982 A4 2.07605 -0.00017 0.00000 -0.01129 -0.01174 2.06431 A5 2.09468 0.00024 0.00000 0.00365 0.00318 2.09786 A6 2.10043 -0.00020 0.00000 -0.00114 -0.00180 2.09863 A7 1.62458 0.00084 0.00000 0.02923 0.02963 1.65421 A8 2.09544 -0.00048 0.00000 0.01540 0.01458 2.11002 A9 2.08131 0.00047 0.00000 0.00675 0.00620 2.08751 A10 1.71835 0.00010 0.00000 -0.02027 -0.02101 1.69734 A11 1.71957 -0.00071 0.00000 0.02114 0.02064 1.74020 A12 2.03702 -0.00008 0.00000 -0.03351 -0.03250 2.00451 A13 1.64628 0.00128 0.00000 0.03729 0.03841 1.68469 A14 2.06686 -0.00045 0.00000 -0.01830 -0.02097 2.04590 A15 2.08177 0.00045 0.00000 0.00587 0.00444 2.08621 A16 1.73944 -0.00025 0.00000 0.03064 0.03024 1.76968 A17 1.71705 -0.00074 0.00000 0.01158 0.01168 1.72873 A18 2.04803 -0.00013 0.00000 -0.02214 -0.02177 2.02626 A19 1.85412 -0.00139 0.00000 -0.02394 -0.02451 1.82961 A20 1.71436 0.00029 0.00000 0.00396 0.00396 1.71832 A21 1.57403 0.00087 0.00000 0.06218 0.06269 1.63672 A22 1.87014 0.00091 0.00000 0.00153 0.00142 1.87156 A23 2.22597 -0.00031 0.00000 -0.02878 -0.02851 2.19746 A24 2.08629 -0.00054 0.00000 0.00534 0.00397 2.09026 A25 1.88225 -0.00090 0.00000 0.00248 0.00120 1.88345 A26 1.73556 0.00130 0.00000 0.06713 0.06743 1.80299 A27 1.56247 0.00001 0.00000 0.00905 0.00975 1.57222 A28 1.87127 -0.00038 0.00000 -0.00456 -0.00528 1.86599 A29 2.22032 0.00017 0.00000 -0.02820 -0.02834 2.19199 A30 2.07290 0.00008 0.00000 -0.00448 -0.00669 2.06621 A31 1.96705 0.00126 0.00000 -0.01564 -0.01960 1.94745 A32 1.93652 -0.00001 0.00000 0.02390 0.02578 1.96231 A33 1.85240 -0.00067 0.00000 -0.02291 -0.02270 1.82970 A34 1.95196 -0.00062 0.00000 0.00510 0.00614 1.95810 A35 1.90655 -0.00052 0.00000 -0.00746 -0.00684 1.89971 A36 1.84206 0.00048 0.00000 0.01701 0.01664 1.85870 A37 1.97541 -0.00050 0.00000 -0.01591 -0.01893 1.95649 A38 1.92145 0.00092 0.00000 0.00840 0.00888 1.93033 A39 1.87444 -0.00032 0.00000 0.00775 0.00911 1.88355 A40 1.94426 0.00016 0.00000 0.00115 0.00239 1.94665 A41 1.91155 -0.00027 0.00000 0.00117 0.00180 1.91336 A42 1.82966 0.00001 0.00000 -0.00119 -0.00172 1.82795 A43 1.88894 -0.00141 0.00000 -0.00429 -0.00453 1.88440 A44 2.25983 0.00429 0.00000 0.03417 0.03400 2.29383 A45 2.13371 -0.00282 0.00000 -0.02859 -0.02877 2.10494 A46 1.88930 -0.00086 0.00000 -0.00389 -0.00360 1.88571 A47 2.25649 0.00405 0.00000 0.03402 0.03339 2.28989 A48 2.13663 -0.00316 0.00000 -0.02843 -0.02905 2.10758 A49 1.89412 0.00196 0.00000 0.01777 0.01744 1.91156 D1 0.03409 -0.00004 0.00000 0.03367 0.03353 0.06762 D2 -2.94203 0.00092 0.00000 0.09364 0.09321 -2.84882 D3 2.97417 -0.00079 0.00000 -0.04431 -0.04437 2.92980 D4 -0.00196 0.00017 0.00000 0.01565 0.01532 0.01336 D5 1.18105 0.00069 0.00000 -0.02352 -0.02334 1.15771 D6 -0.59240 0.00015 0.00000 -0.02010 -0.01961 -0.61201 D7 2.95348 0.00044 0.00000 0.01915 0.01955 2.97303 D8 -1.75837 0.00133 0.00000 0.05347 0.05310 -1.70528 D9 2.75136 0.00079 0.00000 0.05689 0.05682 2.80818 D10 0.01406 0.00108 0.00000 0.09613 0.09598 0.11004 D11 -1.19312 -0.00061 0.00000 -0.00606 -0.00599 -1.19910 D12 0.61215 -0.00025 0.00000 0.04699 0.04591 0.65806 D13 -2.97544 -0.00059 0.00000 -0.04268 -0.04378 -3.01922 D14 1.78245 -0.00153 0.00000 -0.06576 -0.06521 1.71724 D15 -2.69547 -0.00117 0.00000 -0.01272 -0.01331 -2.70879 D16 0.00013 -0.00151 0.00000 -0.10239 -0.10300 -0.10288 D17 -1.10469 0.00055 0.00000 -0.03852 -0.03843 -1.14312 D18 -3.03564 -0.00017 0.00000 -0.03529 -0.03496 -3.07061 D19 1.15481 0.00021 0.00000 -0.05153 -0.05144 1.10338 D20 1.00728 0.00024 0.00000 -0.01985 -0.02094 0.98634 D21 -0.92367 -0.00047 0.00000 -0.01661 -0.01747 -0.94114 D22 -3.01640 -0.00010 0.00000 -0.03285 -0.03395 -3.05035 D23 3.08079 0.00000 0.00000 -0.05457 -0.05515 3.02563 D24 1.14984 -0.00071 0.00000 -0.05133 -0.05168 1.09815 D25 -0.94289 -0.00034 0.00000 -0.06757 -0.06816 -1.01105 D26 0.47009 -0.00016 0.00000 -0.08046 -0.08080 0.38929 D27 2.65869 0.00039 0.00000 -0.08431 -0.08496 2.57373 D28 -1.64191 0.00070 0.00000 -0.07735 -0.07747 -1.71938 D29 -1.25007 -0.00110 0.00000 -0.10627 -0.10633 -1.35640 D30 0.93853 -0.00054 0.00000 -0.11012 -0.11048 0.82804 D31 2.92111 -0.00024 0.00000 -0.10316 -0.10300 2.81811 D32 -3.06586 -0.00032 0.00000 -0.11004 -0.11011 3.10721 D33 -0.87726 0.00024 0.00000 -0.11389 -0.11427 -0.99153 D34 1.10532 0.00055 0.00000 -0.10692 -0.10678 0.99854 D35 0.92560 -0.00002 0.00000 -0.04300 -0.04285 0.88275 D36 2.87404 -0.00017 0.00000 -0.01955 -0.01919 2.85485 D37 -1.33026 0.00002 0.00000 -0.01685 -0.01652 -1.34678 D38 -1.16542 0.00019 0.00000 -0.03873 -0.03784 -1.20326 D39 0.78302 0.00003 0.00000 -0.01528 -0.01418 0.76884 D40 2.86191 0.00023 0.00000 -0.01258 -0.01151 2.85039 D41 3.02793 0.00060 0.00000 -0.02692 -0.02685 3.00108 D42 -1.30681 0.00044 0.00000 -0.00348 -0.00320 -1.31001 D43 0.77207 0.00063 0.00000 -0.00078 -0.00053 0.77154 D44 -0.66891 -0.00002 0.00000 -0.14477 -0.14473 -0.81364 D45 -2.87328 -0.00017 0.00000 -0.15848 -0.15804 -3.03132 D46 1.41723 -0.00037 0.00000 -0.17759 -0.17746 1.23977 D47 1.08198 0.00121 0.00000 -0.08834 -0.08859 0.99339 D48 -1.12239 0.00105 0.00000 -0.10205 -0.10190 -1.22429 D49 -3.11506 0.00085 0.00000 -0.12116 -0.12132 3.04680 D50 2.91008 0.00016 0.00000 -0.06397 -0.06483 2.84524 D51 0.70571 0.00000 0.00000 -0.07767 -0.07814 0.62757 D52 -1.28697 -0.00019 0.00000 -0.09679 -0.09756 -1.38453 D53 0.09867 0.00001 0.00000 0.04857 0.04853 0.14720 D54 -1.75607 -0.00093 0.00000 -0.02639 -0.02624 -1.78231 D55 1.90516 -0.00065 0.00000 0.04849 0.04820 1.95336 D56 1.91781 0.00012 0.00000 0.04416 0.04391 1.96172 D57 0.06307 -0.00081 0.00000 -0.03080 -0.03086 0.03221 D58 -2.55889 -0.00054 0.00000 0.04408 0.04358 -2.51530 D59 -1.70212 0.00018 0.00000 -0.00101 -0.00092 -1.70304 D60 2.72632 -0.00076 0.00000 -0.07597 -0.07569 2.65064 D61 0.10437 -0.00048 0.00000 -0.00109 -0.00125 0.10312 D62 1.78981 0.00030 0.00000 0.02164 0.02055 1.81036 D63 -1.31136 -0.00111 0.00000 -0.01426 -0.01525 -1.32661 D64 -0.12813 0.00146 0.00000 0.04558 0.04513 -0.08300 D65 3.05389 0.00004 0.00000 0.00967 0.00933 3.06322 D66 -2.83681 0.00138 0.00000 0.09746 0.09720 -2.73962 D67 0.34520 -0.00003 0.00000 0.06155 0.06140 0.40660 D68 -1.93509 0.00070 0.00000 -0.02092 -0.02031 -1.95540 D69 1.16481 0.00135 0.00000 0.02493 0.02578 1.19059 D70 0.02199 0.00013 0.00000 0.00739 0.00739 0.02938 D71 3.12189 0.00078 0.00000 0.05324 0.05348 -3.10782 D72 2.69555 -0.00007 0.00000 -0.06836 -0.06836 2.62719 D73 -0.48774 0.00058 0.00000 -0.02251 -0.02227 -0.51001 D74 0.13577 0.00003 0.00000 0.15043 0.14949 0.28526 D75 -2.04051 -0.00093 0.00000 0.15060 0.15034 -1.89017 D76 2.22666 -0.00088 0.00000 0.15068 0.14995 2.37661 D77 2.33183 0.00053 0.00000 0.17423 0.17338 2.50522 D78 0.15555 -0.00043 0.00000 0.17439 0.17423 0.32978 D79 -1.86047 -0.00039 0.00000 0.17448 0.17385 -1.68662 D80 -1.91872 0.00044 0.00000 0.19348 0.19321 -1.72552 D81 2.18818 -0.00053 0.00000 0.19365 0.19406 2.38224 D82 0.17216 -0.00048 0.00000 0.19373 0.19367 0.36583 D83 0.14242 -0.00122 0.00000 -0.03921 -0.03929 0.10314 D84 -3.03606 0.00026 0.00000 -0.00474 -0.00642 -3.04249 D85 -0.10346 0.00070 0.00000 0.02058 0.02039 -0.08307 D86 3.07636 -0.00011 0.00000 -0.02320 -0.02168 3.05467 Item Value Threshold Converged? Maximum Force 0.010417 0.000450 NO RMS Force 0.001938 0.000300 NO Maximum Displacement 0.288652 0.001800 NO RMS Displacement 0.064983 0.001200 NO Predicted change in Energy=-1.982510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674089 2.415394 0.708652 2 6 0 0.756666 2.401676 -0.685117 3 6 0 -0.146111 1.482270 1.327895 4 6 0 -0.047577 1.510347 -1.383013 5 6 0 1.104362 -0.310099 0.707581 6 6 0 0.996787 -0.355961 -0.709917 7 6 0 -1.450162 1.277617 -0.851103 8 1 0 0.083296 1.398394 -2.476350 9 6 0 -1.446952 1.040009 0.684672 10 1 0 -1.975149 0.483644 -1.391090 11 1 0 -1.990556 2.210450 -1.064884 12 1 0 -1.661979 -0.003625 0.929781 13 1 0 -2.263534 1.609563 1.147703 14 1 0 -0.107644 1.364967 2.427770 15 6 0 0.234690 -1.379951 1.248447 16 1 0 1.970865 0.010622 1.267030 17 6 0 0.021736 -1.429797 -1.035097 18 1 0 1.798673 -0.161028 -1.408488 19 8 0 -0.453072 -1.965601 0.171518 20 1 0 1.419434 2.950168 1.292575 21 1 0 1.572120 2.914360 -1.189817 22 8 0 -0.367300 -1.855409 -2.094246 23 8 0 0.055978 -1.769295 2.375499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396281 0.000000 3 C 1.388132 2.390090 0.000000 4 C 2.390602 1.388644 2.712843 0.000000 5 C 2.759248 3.068261 2.271796 3.001928 0.000000 6 C 3.129998 2.768183 2.972875 2.242066 1.422314 7 C 2.870509 2.482166 2.547639 1.518005 3.387614 8 H 3.395226 2.160675 3.812078 1.106818 3.754855 9 C 2.528058 2.930254 1.517075 2.540629 2.886610 10 H 3.893461 3.411752 3.425713 2.183969 3.810227 11 H 3.207455 2.779931 3.107670 2.089622 4.367301 12 H 3.370128 3.774018 2.159684 3.201160 2.792121 13 H 3.077622 3.620535 2.128885 3.365239 3.901478 14 H 2.160988 3.392913 1.106781 3.814028 2.689582 15 C 3.858639 4.279232 2.888534 3.918939 1.481029 16 H 2.788610 3.316971 2.578961 3.653220 1.080127 17 C 4.272203 3.916988 3.753936 2.961469 2.337248 18 H 3.519222 2.859458 3.737700 2.490539 2.232048 19 O 4.555450 4.611984 3.649554 3.829257 2.335305 20 H 1.087422 2.156703 2.146370 3.374015 3.327285 21 H 2.158613 1.087443 3.367799 2.152207 3.770418 22 O 5.213491 4.622955 4.785402 3.454908 3.521932 23 O 4.546654 5.220664 3.422132 4.989308 2.451594 6 7 8 9 10 6 C 0.000000 7 C 2.945517 0.000000 8 H 2.651889 2.237746 0.000000 9 C 3.140935 1.554051 3.530178 0.000000 10 H 3.162489 1.094344 2.500350 2.212990 0.000000 11 H 3.954325 1.099048 2.636765 2.174025 1.757415 12 H 3.143531 2.204086 4.075950 1.093383 2.392059 13 H 4.236004 2.183344 4.322726 1.097996 2.792191 14 H 3.745189 3.544149 4.907949 2.222101 4.341428 15 C 2.337635 3.782790 4.649326 3.000328 3.914527 16 H 2.234174 4.218435 4.416075 3.616663 4.781253 17 C 1.486469 3.087139 3.174848 3.348820 2.788464 18 H 1.081213 3.596569 2.552380 4.044489 3.828529 19 O 2.338794 3.543784 4.314552 3.206995 3.279826 20 H 3.888328 3.953147 4.289296 3.497774 4.980862 21 H 3.355043 3.453671 2.483932 4.017673 4.304882 22 O 2.454678 3.540317 3.307004 4.155898 2.924171 23 O 3.521708 4.686480 5.794431 3.606922 4.836155 11 12 13 14 15 11 H 0.000000 12 H 2.998129 0.000000 13 H 2.308923 1.735434 0.000000 14 H 4.056949 2.555968 2.519178 0.000000 15 C 4.816035 2.364989 3.897238 3.007086 0.000000 16 H 5.096070 3.648492 4.527801 2.738935 2.224487 17 C 4.159519 2.954591 4.384607 4.451841 2.293994 18 H 4.483328 4.179520 5.115724 4.547480 3.315286 19 O 4.618652 2.426060 4.124622 4.037657 1.405623 20 H 4.211036 4.283879 3.922049 2.476590 4.489487 21 H 3.633698 4.844247 4.677471 4.278921 5.116146 22 O 4.497306 3.774923 5.109987 5.557596 3.429585 23 O 5.644724 2.856408 4.278352 3.138965 1.205725 16 17 18 19 20 16 H 0.000000 17 C 3.342709 0.000000 18 H 2.686543 2.215107 0.000000 19 O 3.313770 1.403014 3.289872 0.000000 20 H 2.990930 5.153223 4.137524 5.378460 0.000000 21 H 3.824499 4.615120 3.091465 5.456066 2.487341 22 O 4.499696 1.205940 2.834189 2.270064 6.144636 23 O 2.839648 3.427623 4.465654 2.270506 5.030414 21 22 23 21 H 0.000000 22 O 5.227814 0.000000 23 O 6.078387 4.490568 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.253515 0.997131 -0.560125 2 6 0 -2.395142 -0.371691 -0.796491 3 6 0 -1.244100 1.415512 0.296000 4 6 0 -1.572944 -1.247980 -0.100474 5 6 0 0.447595 0.750795 -1.066855 6 6 0 0.338481 -0.666410 -1.117869 7 6 0 -1.259414 -0.906124 1.344923 8 1 0 -1.584593 -2.325191 -0.354492 9 6 0 -0.853794 0.585553 1.504448 10 1 0 -0.521214 -1.584399 1.783778 11 1 0 -2.200948 -1.077739 1.885263 12 1 0 0.213981 0.690834 1.714829 13 1 0 -1.354966 1.012076 2.383368 14 1 0 -1.006748 2.493590 0.375852 15 6 0 1.585058 1.071430 -0.174209 16 1 0 0.176106 1.435841 -1.856589 17 6 0 1.386058 -1.213528 -0.216296 18 1 0 0.054190 -1.244812 -1.985999 19 8 0 2.059689 -0.133123 0.373106 20 1 0 -2.732982 1.715745 -1.220573 21 1 0 -2.974020 -0.722806 -1.647462 22 8 0 1.698603 -2.349521 0.040858 23 8 0 2.099394 2.122486 0.116501 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2049586 0.8500928 0.6545215 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3300297231 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.21D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.005958 -0.002429 0.002463 Ang= -0.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.676228649 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0094 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 0.005198835 0.003715629 -0.001350487 2 6 0.004775888 0.004623667 0.000536322 3 6 -0.005072935 -0.010179459 0.016721755 4 6 -0.003094341 -0.009879748 -0.016790713 5 6 -0.005691748 0.000349485 -0.011150956 6 6 -0.001193871 0.002977773 0.009266957 7 6 0.000915599 0.002937886 0.002290018 8 1 -0.001005576 0.001384999 0.012219808 9 6 -0.002028165 0.000306644 -0.000991344 10 1 0.002261711 -0.000894457 0.000863217 11 1 -0.001874370 -0.001496096 -0.000345039 12 1 -0.001380706 0.001802082 0.000027279 13 1 0.000862161 0.001304358 -0.000653114 14 1 0.001141984 0.000997865 -0.012004162 15 6 0.001282606 -0.006384363 0.000979198 16 1 0.000077522 -0.000675420 0.000181759 17 6 -0.001447039 -0.004960379 -0.000651254 18 1 0.000126586 -0.000210150 0.000649572 19 8 0.000507033 0.003064269 0.000111867 20 1 -0.000285975 0.000912061 -0.000178317 21 1 0.000367690 0.000438013 0.000559915 22 8 0.003588872 0.005028464 0.005279542 23 8 0.001968240 0.004836876 -0.005571820 ------------------------------------------------------------------- Cartesian Forces: Max 0.016790713 RMS 0.004940848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012328952 RMS 0.002213158 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02838 -0.00001 0.00445 0.00921 0.01352 Eigenvalues --- 0.01404 0.01643 0.01879 0.01992 0.02444 Eigenvalues --- 0.02641 0.02829 0.02990 0.03612 0.03646 Eigenvalues --- 0.03852 0.03918 0.03984 0.04098 0.04263 Eigenvalues --- 0.04421 0.04628 0.05406 0.05836 0.06976 Eigenvalues --- 0.07134 0.07276 0.07716 0.07944 0.08271 Eigenvalues --- 0.10408 0.10462 0.10822 0.10892 0.11006 Eigenvalues --- 0.12270 0.15937 0.16063 0.17846 0.21020 Eigenvalues --- 0.21182 0.22039 0.23416 0.23515 0.23599 Eigenvalues --- 0.24823 0.25635 0.27296 0.28466 0.28872 Eigenvalues --- 0.28980 0.29127 0.29375 0.29433 0.30057 Eigenvalues --- 0.30588 0.32105 0.34717 0.34780 0.37200 Eigenvalues --- 0.74365 0.76959 1.025531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D58 D60 D44 1 0.57904 0.56626 -0.16391 0.13899 0.12420 D72 D67 D73 D46 D6 1 0.12173 -0.11906 0.11424 0.11374 0.11149 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.27757 0.03916 -0.00446 -0.02838 2 R2 -0.04869 -0.07770 -0.00183 -0.00001 3 R3 -0.00232 0.00185 0.00032 0.00445 4 R4 -0.04515 -0.07869 0.00012 0.00921 5 R5 -0.00231 0.00192 -0.00038 0.01352 6 R6 -0.32514 0.56626 0.00060 0.01404 7 R7 -0.01996 -0.00938 0.00018 0.01643 8 R8 -0.15548 0.03490 -0.00007 0.01879 9 R9 -0.33672 0.57904 0.00007 0.01992 10 R10 -0.02431 -0.00491 -0.00087 0.02444 11 R11 -0.15546 0.03442 0.00076 0.02641 12 R12 0.09722 -0.08125 -0.00007 0.02829 13 R13 -0.01194 -0.00613 -0.00127 0.02990 14 R14 -0.01653 -0.00107 0.00039 0.03612 15 R15 -0.00900 -0.00856 -0.00024 0.03646 16 R16 -0.01609 -0.00148 0.00029 0.03852 17 R17 0.01882 0.01469 0.00104 0.03918 18 R18 -0.01064 0.00160 -0.00025 0.03984 19 R19 -0.00812 0.00317 0.00001 0.04098 20 R20 -0.01102 0.00257 0.00206 0.04263 21 R21 -0.00855 0.00307 0.00032 0.04421 22 R22 -0.09243 0.01960 0.00097 0.04628 23 R23 -0.04582 0.01140 -0.00374 0.05406 24 R24 -0.09303 0.01557 0.00169 0.05836 25 R25 -0.04573 0.01232 0.00048 0.06976 26 A1 -0.02692 0.02625 -0.00035 0.07134 27 A2 0.01459 -0.01576 -0.00001 0.07276 28 A3 -0.00874 -0.00841 -0.00326 0.07716 29 A4 -0.02320 0.02452 -0.00098 0.07944 30 A5 0.01413 -0.01582 -0.00154 0.08271 31 A6 -0.00567 -0.00738 0.00238 0.10408 32 A7 -0.05044 -0.01815 -0.00055 0.10462 33 A8 0.00992 0.01937 0.00050 0.10822 34 A9 -0.10567 0.02679 0.00140 0.10892 35 A10 0.00754 -0.06048 -0.00400 0.11006 36 A11 -0.00261 -0.04007 0.00082 0.12270 37 A12 0.11520 0.00402 -0.00212 0.15937 38 A13 -0.04315 -0.02799 -0.00020 0.16063 39 A14 0.00003 0.03319 0.00109 0.17846 40 A15 -0.10639 0.02361 0.00014 0.21020 41 A16 0.01765 -0.06463 -0.00213 0.21182 42 A17 -0.00856 -0.03760 0.00006 0.22039 43 A18 0.12196 0.01104 0.00058 0.23416 44 A19 0.01804 -0.01934 -0.01472 0.23515 45 A20 -0.05982 -0.05587 0.00252 0.23599 46 A21 -0.04985 -0.06652 -0.01562 0.24823 47 A22 -0.03303 0.01700 -0.00164 0.25635 48 A23 0.05518 0.02722 -0.00654 0.27296 49 A24 0.02548 0.03091 0.00040 0.28466 50 A25 0.02968 -0.02005 -0.00022 0.28872 51 A26 -0.02922 -0.05761 0.00026 0.28980 52 A27 -0.07335 -0.06083 -0.00166 0.29127 53 A28 -0.03659 0.02252 -0.00370 0.29375 54 A29 0.06078 0.02558 0.00008 0.29433 55 A30 0.02251 0.03400 -0.00326 0.30057 56 A31 0.01365 0.01922 0.00036 0.30588 57 A32 -0.06971 0.00554 0.00207 0.32105 58 A33 0.04961 -0.01605 0.00083 0.34717 59 A34 0.05511 -0.00197 0.00012 0.34780 60 A35 -0.04649 -0.00909 -0.00371 0.37200 61 A36 -0.00404 -0.00034 0.00030 0.74365 62 A37 0.02123 0.01183 -0.01116 0.76959 63 A38 -0.07132 0.01199 -0.00003 1.02553 64 A39 0.05365 -0.01951 0.000001000.00000 65 A40 0.04531 0.00368 0.000001000.00000 66 A41 -0.04208 -0.00961 0.000001000.00000 67 A42 -0.00848 -0.00047 0.000001000.00000 68 A43 0.01175 -0.01313 0.000001000.00000 69 A44 -0.18597 0.03031 0.000001000.00000 70 A45 0.17373 -0.01712 0.000001000.00000 71 A46 0.01389 -0.01550 0.000001000.00000 72 A47 -0.18744 0.03075 0.000001000.00000 73 A48 0.17401 -0.01523 0.000001000.00000 74 A49 0.03678 -0.00599 0.000001000.00000 75 D1 0.01613 -0.00339 0.000001000.00000 76 D2 0.08994 -0.00905 0.000001000.00000 77 D3 -0.06897 0.00362 0.000001000.00000 78 D4 0.00485 -0.00205 0.000001000.00000 79 D5 0.00222 0.03252 0.000001000.00000 80 D6 0.02289 0.11149 0.000001000.00000 81 D7 -0.05552 -0.01936 0.000001000.00000 82 D8 0.08321 0.02677 0.000001000.00000 83 D9 0.10389 0.10574 0.000001000.00000 84 D10 0.02547 -0.02511 0.000001000.00000 85 D11 -0.00888 -0.02809 0.000001000.00000 86 D12 -0.01305 -0.10982 0.000001000.00000 87 D13 0.05559 0.02722 0.000001000.00000 88 D14 -0.08009 -0.02354 0.000001000.00000 89 D15 -0.08426 -0.10527 0.000001000.00000 90 D16 -0.01562 0.03177 0.000001000.00000 91 D17 -0.06214 0.01337 0.000001000.00000 92 D18 -0.01135 0.01911 0.000001000.00000 93 D19 -0.01695 0.01083 0.000001000.00000 94 D20 -0.06084 0.01876 0.000001000.00000 95 D21 -0.01006 0.02450 0.000001000.00000 96 D22 -0.01565 0.01622 0.000001000.00000 97 D23 0.06030 -0.00173 0.000001000.00000 98 D24 0.11109 0.00401 0.000001000.00000 99 D25 0.10549 -0.00427 0.000001000.00000 100 D26 -0.04460 -0.09269 0.000001000.00000 101 D27 -0.02362 -0.06991 0.000001000.00000 102 D28 -0.04109 -0.07506 0.000001000.00000 103 D29 0.00829 -0.03756 0.000001000.00000 104 D30 0.02926 -0.01478 0.000001000.00000 105 D31 0.01179 -0.01993 0.000001000.00000 106 D32 -0.02129 0.03756 0.000001000.00000 107 D33 -0.00031 0.06034 0.000001000.00000 108 D34 -0.01778 0.05519 0.000001000.00000 109 D35 0.01210 -0.00924 0.000001000.00000 110 D36 -0.03047 -0.01787 0.000001000.00000 111 D37 -0.03100 -0.00690 0.000001000.00000 112 D38 0.02052 -0.01990 0.000001000.00000 113 D39 -0.02205 -0.02853 0.000001000.00000 114 D40 -0.02258 -0.01756 0.000001000.00000 115 D41 -0.11143 -0.00058 0.000001000.00000 116 D42 -0.15400 -0.00921 0.000001000.00000 117 D43 -0.15454 0.00176 0.000001000.00000 118 D44 -0.04233 0.12420 0.000001000.00000 119 D45 -0.07159 0.10670 0.000001000.00000 120 D46 -0.06164 0.11374 0.000001000.00000 121 D47 -0.08272 0.06504 0.000001000.00000 122 D48 -0.11197 0.04754 0.000001000.00000 123 D49 -0.10202 0.05458 0.000001000.00000 124 D50 -0.03986 -0.01169 0.000001000.00000 125 D51 -0.06911 -0.02919 0.000001000.00000 126 D52 -0.05917 -0.02216 0.000001000.00000 127 D53 0.04091 -0.01646 0.000001000.00000 128 D54 0.07784 0.04791 0.000001000.00000 129 D55 -0.00178 -0.10072 0.000001000.00000 130 D56 -0.02974 -0.07965 0.000001000.00000 131 D57 0.00719 -0.01528 0.000001000.00000 132 D58 -0.07243 -0.16391 0.000001000.00000 133 D59 0.06538 0.07462 0.000001000.00000 134 D60 0.10231 0.13899 0.000001000.00000 135 D61 0.02269 -0.00964 0.000001000.00000 136 D62 -0.05628 -0.00005 0.000001000.00000 137 D63 0.07302 -0.01453 0.000001000.00000 138 D64 -0.04460 0.03744 0.000001000.00000 139 D65 0.08470 0.02296 0.000001000.00000 140 D66 -0.14488 -0.10458 0.000001000.00000 141 D67 -0.01558 -0.11906 0.000001000.00000 142 D68 0.02554 0.02741 0.000001000.00000 143 D69 -0.10173 0.01992 0.000001000.00000 144 D70 0.03159 -0.01126 0.000001000.00000 145 D71 -0.09568 -0.01875 0.000001000.00000 146 D72 0.12181 0.12173 0.000001000.00000 147 D73 -0.00546 0.11424 0.000001000.00000 148 D74 0.06657 -0.02096 0.000001000.00000 149 D75 0.10986 -0.04860 0.000001000.00000 150 D76 0.11936 -0.04433 0.000001000.00000 151 D77 0.02814 0.00053 0.000001000.00000 152 D78 0.07143 -0.02711 0.000001000.00000 153 D79 0.08093 -0.02284 0.000001000.00000 154 D80 0.02644 -0.00688 0.000001000.00000 155 D81 0.06973 -0.03452 0.000001000.00000 156 D82 0.07923 -0.03025 0.000001000.00000 157 D83 0.06959 -0.04645 0.000001000.00000 158 D84 -0.04413 -0.03369 0.000001000.00000 159 D85 -0.06374 0.03617 0.000001000.00000 160 D86 0.04666 0.04286 0.000001000.00000 RFO step: Lambda0=6.836066514D-04 Lambda=-4.18715445D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04368952 RMS(Int)= 0.00119315 Iteration 2 RMS(Cart)= 0.00140615 RMS(Int)= 0.00026664 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00026664 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63859 -0.00009 0.00000 0.00658 0.00667 2.64526 R2 2.62319 0.00705 0.00000 0.01053 0.01054 2.63373 R3 2.05493 0.00016 0.00000 0.00054 0.00054 2.05547 R4 2.62416 0.00635 0.00000 0.00830 0.00837 2.63253 R5 2.05497 0.00022 0.00000 0.00043 0.00043 2.05540 R6 4.29307 -0.00031 0.00000 0.05599 0.05605 4.34912 R7 2.86686 0.00063 0.00000 -0.00394 -0.00382 2.86303 R8 2.09151 -0.01200 0.00000 -0.03656 -0.03656 2.05495 R9 4.23689 -0.00217 0.00000 0.05648 0.05627 4.29316 R10 2.86861 0.00046 0.00000 -0.00288 -0.00290 2.86571 R11 2.09158 -0.01233 0.00000 -0.03685 -0.03685 2.05474 R12 2.68778 -0.00982 0.00000 -0.04034 -0.04040 2.64739 R13 2.79874 -0.00288 0.00000 -0.00788 -0.00781 2.79093 R14 2.04114 -0.00005 0.00000 -0.00021 -0.00021 2.04093 R15 2.80902 -0.00260 0.00000 -0.00799 -0.00795 2.80107 R16 2.04320 -0.00037 0.00000 -0.00122 -0.00122 2.04198 R17 2.93673 -0.00093 0.00000 0.00177 0.00195 2.93868 R18 2.06801 -0.00086 0.00000 -0.00130 -0.00130 2.06671 R19 2.07690 -0.00028 0.00000 -0.00110 -0.00110 2.07580 R20 2.06619 -0.00145 0.00000 -0.00187 -0.00187 2.06432 R21 2.07491 -0.00024 0.00000 -0.00013 -0.00013 2.07478 R22 2.65624 -0.00361 0.00000 -0.00473 -0.00488 2.65136 R23 2.27849 -0.00706 0.00000 -0.00632 -0.00632 2.27217 R24 2.65131 -0.00329 0.00000 -0.00384 -0.00401 2.64730 R25 2.27890 -0.00757 0.00000 -0.00664 -0.00664 2.27225 A1 2.06421 -0.00050 0.00000 0.00821 0.00784 2.07205 A2 2.09475 -0.00034 0.00000 -0.00538 -0.00529 2.08946 A3 2.08982 0.00083 0.00000 0.00184 0.00194 2.09176 A4 2.06431 -0.00138 0.00000 0.00305 0.00279 2.06710 A5 2.09786 -0.00018 0.00000 -0.00708 -0.00695 2.09091 A6 2.09863 0.00143 0.00000 0.00235 0.00246 2.10109 A7 1.65421 -0.00129 0.00000 -0.01593 -0.01578 1.63843 A8 2.11002 0.00008 0.00000 -0.01070 -0.01104 2.09899 A9 2.08751 -0.00088 0.00000 -0.00024 -0.00033 2.08717 A10 1.69734 0.00034 0.00000 0.01243 0.01212 1.70947 A11 1.74020 0.00093 0.00000 -0.00949 -0.00963 1.73057 A12 2.00451 0.00083 0.00000 0.01644 0.01684 2.02135 A13 1.68469 -0.00082 0.00000 -0.01947 -0.01909 1.66559 A14 2.04590 0.00023 0.00000 0.01154 0.01067 2.05657 A15 2.08621 -0.00082 0.00000 0.00438 0.00412 2.09033 A16 1.76968 0.00011 0.00000 -0.01269 -0.01289 1.75679 A17 1.72873 0.00050 0.00000 -0.00745 -0.00739 1.72134 A18 2.02626 0.00069 0.00000 0.00477 0.00496 2.03122 A19 1.82961 0.00118 0.00000 0.01460 0.01413 1.84374 A20 1.71832 -0.00031 0.00000 0.00577 0.00583 1.72415 A21 1.63672 -0.00029 0.00000 -0.02902 -0.02881 1.60791 A22 1.87156 0.00065 0.00000 0.00526 0.00518 1.87675 A23 2.19746 -0.00008 0.00000 0.00559 0.00582 2.20327 A24 2.09026 -0.00091 0.00000 -0.00495 -0.00516 2.08510 A25 1.88345 0.00187 0.00000 0.00180 0.00127 1.88473 A26 1.80299 -0.00068 0.00000 -0.02460 -0.02443 1.77856 A27 1.57222 -0.00083 0.00000 -0.00776 -0.00746 1.56476 A28 1.86599 -0.00040 0.00000 0.00323 0.00318 1.86917 A29 2.19199 0.00029 0.00000 0.00833 0.00839 2.20038 A30 2.06621 -0.00012 0.00000 0.00570 0.00525 2.07145 A31 1.94745 0.00102 0.00000 0.01810 0.01665 1.96410 A32 1.96231 -0.00064 0.00000 -0.01711 -0.01639 1.94592 A33 1.82970 0.00039 0.00000 0.01253 0.01259 1.84229 A34 1.95810 -0.00112 0.00000 -0.00814 -0.00768 1.95042 A35 1.89971 0.00030 0.00000 0.00144 0.00155 1.90126 A36 1.85870 0.00015 0.00000 -0.00600 -0.00615 1.85255 A37 1.95649 -0.00001 0.00000 0.01104 0.00979 1.96628 A38 1.93033 0.00005 0.00000 0.00074 0.00095 1.93129 A39 1.88355 0.00030 0.00000 -0.01032 -0.00975 1.87381 A40 1.94665 -0.00088 0.00000 -0.00387 -0.00334 1.94331 A41 1.91336 0.00057 0.00000 -0.00250 -0.00228 1.91108 A42 1.82795 0.00001 0.00000 0.00402 0.00382 1.83177 A43 1.88440 0.00124 0.00000 -0.00066 -0.00060 1.88380 A44 2.29383 -0.00367 0.00000 -0.01147 -0.01154 2.28229 A45 2.10494 0.00243 0.00000 0.01208 0.01199 2.11693 A46 1.88571 0.00170 0.00000 0.00052 0.00056 1.88626 A47 2.28989 -0.00411 0.00000 -0.01202 -0.01207 2.27782 A48 2.10758 0.00241 0.00000 0.01155 0.01149 2.11907 A49 1.91156 -0.00333 0.00000 -0.00999 -0.01009 1.90146 D1 0.06762 -0.00050 0.00000 -0.02405 -0.02396 0.04367 D2 -2.84882 -0.00002 0.00000 -0.01606 -0.01607 -2.86489 D3 2.92980 -0.00041 0.00000 -0.00520 -0.00516 2.92464 D4 0.01336 0.00007 0.00000 0.00279 0.00273 0.01608 D5 1.15771 -0.00089 0.00000 0.01063 0.01060 1.16831 D6 -0.61201 -0.00049 0.00000 0.00812 0.00825 -0.60377 D7 2.97303 -0.00077 0.00000 -0.01021 -0.01023 2.96280 D8 -1.70528 -0.00078 0.00000 -0.00697 -0.00703 -1.71231 D9 2.80818 -0.00039 0.00000 -0.00949 -0.00939 2.79880 D10 0.11004 -0.00067 0.00000 -0.02782 -0.02786 0.08218 D11 -1.19910 0.00075 0.00000 0.00251 0.00265 -1.19646 D12 0.65806 0.00047 0.00000 -0.02014 -0.02043 0.63763 D13 -3.01922 0.00088 0.00000 0.02210 0.02201 -2.99721 D14 1.71724 0.00006 0.00000 -0.00673 -0.00655 1.71069 D15 -2.70879 -0.00023 0.00000 -0.02939 -0.02963 -2.73841 D16 -0.10288 0.00018 0.00000 0.01285 0.01281 -0.09006 D17 -1.14312 -0.00056 0.00000 0.03548 0.03550 -1.10762 D18 -3.07061 -0.00145 0.00000 0.02417 0.02418 -3.04643 D19 1.10338 -0.00041 0.00000 0.03445 0.03453 1.13791 D20 0.98634 -0.00068 0.00000 0.02352 0.02307 1.00941 D21 -0.94114 -0.00157 0.00000 0.01220 0.01175 -0.92940 D22 -3.05035 -0.00053 0.00000 0.02248 0.02210 -3.02825 D23 3.02563 0.00048 0.00000 0.04163 0.04143 3.06706 D24 1.09815 -0.00041 0.00000 0.03031 0.03010 1.12825 D25 -1.01105 0.00064 0.00000 0.04059 0.04045 -0.97059 D26 0.38929 0.00131 0.00000 0.05456 0.05429 0.44358 D27 2.57373 0.00019 0.00000 0.05827 0.05799 2.63173 D28 -1.71938 0.00040 0.00000 0.05770 0.05762 -1.66176 D29 -1.35640 0.00261 0.00000 0.06817 0.06805 -1.28834 D30 0.82804 0.00150 0.00000 0.07189 0.07175 0.89980 D31 2.81811 0.00170 0.00000 0.07132 0.07138 2.88950 D32 3.10721 0.00117 0.00000 0.06846 0.06832 -3.10765 D33 -0.99153 0.00006 0.00000 0.07218 0.07202 -0.91951 D34 0.99854 0.00027 0.00000 0.07161 0.07165 1.07019 D35 0.88275 0.00140 0.00000 0.03844 0.03848 0.92123 D36 2.85485 0.00139 0.00000 0.03167 0.03163 2.88648 D37 -1.34678 0.00095 0.00000 0.03217 0.03214 -1.31464 D38 -1.20326 0.00137 0.00000 0.03523 0.03572 -1.16754 D39 0.76884 0.00136 0.00000 0.02845 0.02887 0.79771 D40 2.85039 0.00092 0.00000 0.02895 0.02939 2.87978 D41 3.00108 0.00045 0.00000 0.03628 0.03644 3.03752 D42 -1.31001 0.00044 0.00000 0.02951 0.02960 -1.28041 D43 0.77154 0.00000 0.00000 0.03001 0.03011 0.80166 D44 -0.81364 -0.00068 0.00000 0.08115 0.08114 -0.73250 D45 -3.03132 0.00051 0.00000 0.09119 0.09129 -2.94003 D46 1.23977 0.00042 0.00000 0.09936 0.09937 1.33914 D47 0.99339 -0.00151 0.00000 0.05481 0.05470 1.04809 D48 -1.22429 -0.00031 0.00000 0.06485 0.06485 -1.15944 D49 3.04680 -0.00041 0.00000 0.07302 0.07293 3.11973 D50 2.84524 -0.00062 0.00000 0.04058 0.04047 2.88572 D51 0.62757 0.00058 0.00000 0.05061 0.05062 0.67819 D52 -1.38453 0.00048 0.00000 0.05879 0.05870 -1.32583 D53 0.14720 0.00000 0.00000 -0.04057 -0.04064 0.10656 D54 -1.78231 0.00012 0.00000 -0.01477 -0.01478 -1.79710 D55 1.95336 0.00056 0.00000 -0.04523 -0.04530 1.90806 D56 1.96172 0.00033 0.00000 -0.02673 -0.02675 1.93497 D57 0.03221 0.00045 0.00000 -0.00093 -0.00089 0.03132 D58 -2.51530 0.00090 0.00000 -0.03139 -0.03141 -2.54671 D59 -1.70304 -0.00056 0.00000 -0.01690 -0.01691 -1.71995 D60 2.65064 -0.00044 0.00000 0.00890 0.00894 2.65958 D61 0.10312 0.00001 0.00000 -0.02156 -0.02157 0.08155 D62 1.81036 0.00016 0.00000 0.01034 0.00993 1.82029 D63 -1.32661 0.00136 0.00000 0.02531 0.02496 -1.30165 D64 -0.08300 -0.00116 0.00000 -0.00895 -0.00898 -0.09198 D65 3.06322 0.00003 0.00000 0.00602 0.00605 3.06927 D66 -2.73962 -0.00059 0.00000 -0.02156 -0.02165 -2.76127 D67 0.40660 0.00060 0.00000 -0.00659 -0.00662 0.39998 D68 -1.95540 -0.00131 0.00000 0.01793 0.01835 -1.93705 D69 1.19059 -0.00162 0.00000 0.00480 0.00516 1.19575 D70 0.02938 0.00033 0.00000 0.01048 0.01044 0.03982 D71 -3.10782 0.00002 0.00000 -0.00265 -0.00275 -3.11057 D72 2.62719 0.00009 0.00000 0.03948 0.03963 2.66681 D73 -0.51001 -0.00021 0.00000 0.02634 0.02643 -0.48358 D74 0.28526 -0.00065 0.00000 -0.09098 -0.09134 0.19392 D75 -1.89017 -0.00004 0.00000 -0.09737 -0.09750 -1.98767 D76 2.37661 0.00010 0.00000 -0.09852 -0.09884 2.27776 D77 2.50522 -0.00158 0.00000 -0.10590 -0.10618 2.39903 D78 0.32978 -0.00098 0.00000 -0.11230 -0.11235 0.21744 D79 -1.68662 -0.00083 0.00000 -0.11344 -0.11369 -1.80031 D80 -1.72552 -0.00188 0.00000 -0.11726 -0.11732 -1.84284 D81 2.38224 -0.00127 0.00000 -0.12365 -0.12348 2.25875 D82 0.36583 -0.00112 0.00000 -0.12480 -0.12483 0.24100 D83 0.10314 0.00112 0.00000 0.01490 0.01478 0.11792 D84 -3.04249 0.00006 0.00000 0.00179 0.00139 -3.04110 D85 -0.08307 -0.00088 0.00000 -0.01578 -0.01564 -0.09871 D86 3.05467 -0.00064 0.00000 -0.00435 -0.00395 3.05072 Item Value Threshold Converged? Maximum Force 0.012329 0.000450 NO RMS Force 0.002213 0.000300 NO Maximum Displacement 0.217158 0.001800 NO RMS Displacement 0.043639 0.001200 NO Predicted change in Energy=-2.202745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688799 2.408590 0.708624 2 6 0 0.749803 2.400828 -0.689837 3 6 0 -0.145417 1.493094 1.347673 4 6 0 -0.067519 1.512001 -1.384553 5 6 0 1.098255 -0.330916 0.697309 6 6 0 1.021849 -0.360860 -0.701222 7 6 0 -1.454825 1.246609 -0.832628 8 1 0 0.056813 1.390516 -2.457887 9 6 0 -1.460299 1.086669 0.714200 10 1 0 -1.927709 0.394973 -1.329801 11 1 0 -2.052575 2.127962 -1.101950 12 1 0 -1.731508 0.070034 1.007834 13 1 0 -2.242851 1.724478 1.145772 14 1 0 -0.081498 1.370391 2.426271 15 6 0 0.218998 -1.399253 1.213826 16 1 0 1.947222 -0.011682 1.283635 17 6 0 0.055641 -1.425424 -1.062125 18 1 0 1.825727 -0.135690 -1.387301 19 8 0 -0.458007 -1.966399 0.123627 20 1 0 1.449333 2.937592 1.278586 21 1 0 1.565057 2.910711 -1.198176 22 8 0 -0.301322 -1.823893 -2.138983 23 8 0 0.024693 -1.781617 2.337108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399813 0.000000 3 C 1.393711 2.403507 0.000000 4 C 2.399433 1.393075 2.733402 0.000000 5 C 2.769959 3.083507 2.301457 3.014883 0.000000 6 C 3.125451 2.775078 2.999604 2.271843 1.400937 7 C 2.884576 2.492589 2.555194 1.516468 3.368607 8 H 3.385657 2.151038 3.812310 1.087319 3.742084 9 C 2.523118 2.929656 1.515052 2.554508 2.925069 10 H 3.880198 3.406182 3.398721 2.170496 3.713832 11 H 3.297281 2.845632 3.168748 2.097552 4.383052 12 H 3.378795 3.804154 2.157840 3.251406 2.874847 13 H 3.041986 3.575317 2.119796 3.343616 3.948260 14 H 2.149773 3.385704 1.087435 3.813480 2.697327 15 C 3.869833 4.283258 2.918284 3.912680 1.476898 16 H 2.787827 3.338953 2.578291 3.674237 1.080016 17 C 4.270375 3.906490 3.790158 2.957634 2.319612 18 H 3.486957 2.842181 3.744119 2.509836 2.216512 19 O 4.560473 4.603607 3.682947 3.811346 2.329349 20 H 1.087710 2.156883 2.152807 3.380157 3.338306 21 H 2.157740 1.087671 3.378862 2.157876 3.784034 22 O 5.196452 4.588371 4.814922 3.428121 3.497477 23 O 4.544318 5.213542 3.425150 4.970632 2.438444 6 7 8 9 10 6 C 0.000000 7 C 2.955527 0.000000 8 H 2.661669 2.224237 0.000000 9 C 3.203095 1.555084 3.529318 0.000000 10 H 3.109065 1.093656 2.490383 2.207908 0.000000 11 H 3.975789 1.098464 2.613793 2.175657 1.752358 12 H 3.269176 2.201858 4.117400 1.092392 2.368252 13 H 4.291654 2.182524 4.287931 1.097927 2.827607 14 H 3.741098 3.538611 4.886157 2.216478 4.297443 15 C 2.321689 3.740353 4.614173 3.041294 3.781222 16 H 2.217634 4.199499 4.420271 3.625165 4.691536 17 C 1.482263 3.077977 3.142877 3.429871 2.705397 18 H 1.080567 3.602838 2.569926 4.087595 3.791199 19 O 2.334118 3.497355 4.265927 3.267199 3.138241 20 H 3.870681 3.968725 4.277123 3.494339 4.967193 21 H 3.353388 3.467355 2.484485 4.017100 4.306469 22 O 2.440984 3.530597 3.249982 4.237364 2.867625 23 O 3.499189 4.626700 5.749386 3.614705 4.689951 11 12 13 14 15 11 H 0.000000 12 H 2.964682 0.000000 13 H 2.291563 1.737148 0.000000 14 H 4.111861 2.534843 2.537027 0.000000 15 C 4.792088 2.450655 3.977817 3.038297 0.000000 16 H 5.125180 3.689959 4.537617 2.707664 2.217428 17 C 4.131915 3.116894 4.481045 4.472616 2.281956 18 H 4.499642 4.293357 5.141013 4.522070 3.308176 19 O 4.561631 2.559431 4.225284 4.071621 1.403041 20 H 4.311127 4.291147 3.888639 2.473205 4.508453 21 H 3.702597 4.878859 4.626166 4.268529 5.119123 22 O 4.445164 3.941427 5.210575 5.576138 3.419412 23 O 5.605977 2.877469 4.342090 3.155057 1.202381 16 17 18 19 20 16 H 0.000000 17 C 3.328564 0.000000 18 H 2.676572 2.214127 0.000000 19 O 3.309330 1.400891 3.293909 0.000000 20 H 2.991009 5.143658 4.085791 5.387115 0.000000 21 H 3.853027 4.593355 3.063377 5.442991 2.479610 22 O 4.478211 1.202424 2.817693 2.272501 6.116887 23 O 2.817550 3.417984 4.452417 2.273025 5.041925 21 22 23 21 H 0.000000 22 O 5.175419 0.000000 23 O 6.073623 4.488147 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.267080 0.929919 -0.615996 2 6 0 -2.375890 -0.454254 -0.794042 3 6 0 -1.292208 1.418950 0.251705 4 6 0 -1.538270 -1.286092 -0.054381 5 6 0 0.457155 0.730050 -1.075643 6 6 0 0.372032 -0.667681 -1.117201 7 6 0 -1.212043 -0.877564 1.369120 8 1 0 -1.507556 -2.351294 -0.270398 9 6 0 -0.924471 0.644985 1.501158 10 1 0 -0.399105 -1.480926 1.782844 11 1 0 -2.105703 -1.123932 1.958439 12 1 0 0.116061 0.830608 1.777125 13 1 0 -1.515246 1.059062 2.328787 14 1 0 -1.081330 2.485464 0.276082 15 6 0 1.574703 1.081108 -0.176160 16 1 0 0.177787 1.410487 -1.866462 17 6 0 1.414147 -1.195015 -0.204503 18 1 0 0.081523 -1.262294 -1.971405 19 8 0 2.057388 -0.105297 0.396538 20 1 0 -2.755813 1.603697 -1.316193 21 1 0 -2.935523 -0.848179 -1.639419 22 8 0 1.726148 -2.327215 0.053575 23 8 0 2.051020 2.148871 0.104420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1993824 0.8493919 0.6554639 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.0215068691 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.04D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.010760 0.003171 -0.009758 Ang= 1.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678439775 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 -0.000218910 -0.000264406 0.002502043 2 6 -0.000055201 0.000019647 -0.002290222 3 6 -0.000100784 -0.000190450 -0.000561221 4 6 -0.000428262 -0.000800033 0.000471757 5 6 -0.000162150 0.000564369 -0.001172667 6 6 0.000178109 0.000962072 0.000123668 7 6 0.000602871 0.001388499 0.000268420 8 1 0.000148350 0.000098774 0.000052331 9 6 -0.000124328 -0.000562818 -0.000048223 10 1 0.001044795 -0.000661622 0.000299029 11 1 -0.000889745 -0.000820070 -0.000524203 12 1 -0.000777151 0.000086421 0.000683186 13 1 0.000536214 0.000729896 -0.000436066 14 1 0.000622548 -0.000331792 0.000028268 15 6 -0.000568099 -0.001263415 -0.000601145 16 1 0.000022611 -0.000383542 0.000178563 17 6 -0.000462338 -0.001208829 0.000778342 18 1 -0.000075840 0.000206220 0.000190050 19 8 -0.000071093 0.000921191 -0.000039647 20 1 -0.000075484 0.000086036 0.000025474 21 1 0.000145752 -0.000031300 0.000103870 22 8 0.000411471 0.000754744 0.000538931 23 8 0.000296663 0.000700410 -0.000570538 ------------------------------------------------------------------- Cartesian Forces: Max 0.002502043 RMS 0.000681690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001889871 RMS 0.000335169 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02829 -0.00018 0.00450 0.00928 0.01349 Eigenvalues --- 0.01396 0.01619 0.01870 0.01989 0.02495 Eigenvalues --- 0.02636 0.02825 0.03006 0.03585 0.03638 Eigenvalues --- 0.03841 0.03918 0.03966 0.04092 0.04257 Eigenvalues --- 0.04416 0.04625 0.05441 0.05811 0.06970 Eigenvalues --- 0.07130 0.07255 0.07714 0.07945 0.08264 Eigenvalues --- 0.10439 0.10499 0.10833 0.10877 0.11014 Eigenvalues --- 0.12244 0.15923 0.16055 0.17885 0.21026 Eigenvalues --- 0.21170 0.22030 0.23446 0.23542 0.23740 Eigenvalues --- 0.24803 0.25658 0.27302 0.28469 0.28874 Eigenvalues --- 0.28979 0.29147 0.29383 0.29441 0.30070 Eigenvalues --- 0.30555 0.32116 0.34718 0.34780 0.37193 Eigenvalues --- 0.74362 0.76959 1.026151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D58 D60 D44 1 0.57719 0.56743 -0.16335 0.14299 0.12281 D72 D67 D73 D46 D6 1 0.12229 -0.12119 0.11331 0.11252 0.11210 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.28589 0.04020 -0.00033 -0.02829 2 R2 -0.05076 -0.07855 -0.00198 -0.00018 3 R3 -0.00243 0.00184 0.00015 0.00450 4 R4 -0.04860 -0.07766 0.00010 0.00928 5 R5 -0.00245 0.00194 -0.00015 0.01349 6 R6 -0.29320 0.56743 0.00021 0.01396 7 R7 -0.02281 -0.00721 -0.00008 0.01619 8 R8 -0.16737 0.03543 0.00004 0.01870 9 R9 -0.30598 0.57719 0.00004 0.01989 10 R10 -0.02499 -0.00715 0.00026 0.02495 11 R11 -0.16742 0.03477 0.00000 0.02636 12 R12 0.08606 -0.08309 -0.00019 0.02825 13 R13 -0.01459 -0.00636 0.00047 0.03006 14 R14 -0.01828 -0.00113 0.00053 0.03585 15 R15 -0.01181 -0.00774 0.00021 0.03638 16 R16 -0.01803 -0.00158 0.00030 0.03841 17 R17 0.02178 0.01500 0.00015 0.03918 18 R18 -0.01203 0.00155 -0.00006 0.03966 19 R19 -0.00922 0.00312 -0.00019 0.04092 20 R20 -0.01260 0.00272 -0.00060 0.04257 21 R21 -0.00946 0.00293 0.00014 0.04416 22 R22 -0.09559 0.01853 0.00034 0.04625 23 R23 -0.04864 0.01109 0.00029 0.05441 24 R24 -0.09633 0.01469 0.00053 0.05811 25 R25 -0.04862 0.01203 0.00004 0.06970 26 A1 -0.02332 0.02536 -0.00004 0.07130 27 A2 0.01162 -0.01523 -0.00002 0.07255 28 A3 -0.00832 -0.00785 -0.00046 0.07714 29 A4 -0.02203 0.02483 0.00019 0.07945 30 A5 0.01083 -0.01580 -0.00015 0.08264 31 A6 -0.00554 -0.00708 -0.00069 0.10439 32 A7 -0.05844 -0.01915 0.00015 0.10499 33 A8 0.01051 0.01926 0.00012 0.10833 34 A9 -0.10815 0.02588 0.00017 0.10877 35 A10 0.00643 -0.06065 0.00033 0.11014 36 A11 -0.00978 -0.03947 0.00030 0.12244 37 A12 0.12200 0.00382 -0.00045 0.15923 38 A13 -0.05185 -0.02619 0.00000 0.16055 39 A14 0.00392 0.02992 0.00031 0.17885 40 A15 -0.10750 0.02108 0.00000 0.21026 41 A16 0.01404 -0.06473 0.00005 0.21170 42 A17 -0.01384 -0.03820 -0.00025 0.22030 43 A18 0.12615 0.01101 -0.00021 0.23446 44 A19 0.02108 -0.02016 0.00027 0.23542 45 A20 -0.06198 -0.05891 -0.00028 0.23740 46 A21 -0.06337 -0.06453 -0.00134 0.24803 47 A22 -0.03244 0.01846 -0.00115 0.25658 48 A23 0.06166 0.02668 -0.00078 0.27302 49 A24 0.02451 0.02895 -0.00028 0.28469 50 A25 0.03058 -0.02038 0.00022 0.28874 51 A26 -0.04029 -0.05702 0.00010 0.28979 52 A27 -0.08049 -0.06105 -0.00024 0.29147 53 A28 -0.03540 0.02089 -0.00036 0.29383 54 A29 0.06600 0.02569 0.00017 0.29441 55 A30 0.02299 0.03142 -0.00022 0.30070 56 A31 0.02043 0.01688 0.00002 0.30555 57 A32 -0.07361 0.00610 -0.00056 0.32116 58 A33 0.05094 -0.01498 -0.00010 0.34718 59 A34 0.05328 -0.00109 0.00004 0.34780 60 A35 -0.04779 -0.00834 -0.00074 0.37193 61 A36 -0.00526 -0.00100 0.00004 0.74362 62 A37 0.02461 0.01235 -0.00127 0.76959 63 A38 -0.07321 0.01109 0.00200 1.02615 64 A39 0.05289 -0.01911 0.000001000.00000 65 A40 0.04643 0.00395 0.000001000.00000 66 A41 -0.04408 -0.01008 0.000001000.00000 67 A42 -0.00887 -0.00047 0.000001000.00000 68 A43 0.01077 -0.01318 0.000001000.00000 69 A44 -0.19319 0.02982 0.000001000.00000 70 A45 0.18015 -0.01641 0.000001000.00000 71 A46 0.01280 -0.01416 0.000001000.00000 72 A47 -0.19459 0.02914 0.000001000.00000 73 A48 0.18080 -0.01505 0.000001000.00000 74 A49 0.03490 -0.00648 0.000001000.00000 75 D1 0.01158 -0.00304 0.000001000.00000 76 D2 0.09206 -0.01142 0.000001000.00000 77 D3 -0.07522 0.00558 0.000001000.00000 78 D4 0.00527 -0.00280 0.000001000.00000 79 D5 0.00605 0.03292 0.000001000.00000 80 D6 0.03214 0.11210 0.000001000.00000 81 D7 -0.06178 -0.01944 0.000001000.00000 82 D8 0.08992 0.02540 0.000001000.00000 83 D9 0.11601 0.10459 0.000001000.00000 84 D10 0.02209 -0.02696 0.000001000.00000 85 D11 -0.01151 -0.02847 0.000001000.00000 86 D12 -0.02402 -0.11109 0.000001000.00000 87 D13 0.06124 0.02751 0.000001000.00000 88 D14 -0.09025 -0.02120 0.000001000.00000 89 D15 -0.10275 -0.10383 0.000001000.00000 90 D16 -0.01749 0.03477 0.000001000.00000 91 D17 -0.05852 0.01221 0.000001000.00000 92 D18 -0.00716 0.01909 0.000001000.00000 93 D19 -0.01121 0.01033 0.000001000.00000 94 D20 -0.05867 0.01804 0.000001000.00000 95 D21 -0.00731 0.02492 0.000001000.00000 96 D22 -0.01136 0.01616 0.000001000.00000 97 D23 0.06769 -0.00312 0.000001000.00000 98 D24 0.11904 0.00376 0.000001000.00000 99 D25 0.11499 -0.00500 0.000001000.00000 100 D26 -0.04357 -0.09581 0.000001000.00000 101 D27 -0.02055 -0.07256 0.000001000.00000 102 D28 -0.03921 -0.07800 0.000001000.00000 103 D29 0.01906 -0.04050 0.000001000.00000 104 D30 0.04208 -0.01726 0.000001000.00000 105 D31 0.02341 -0.02270 0.000001000.00000 106 D32 -0.00574 0.03599 0.000001000.00000 107 D33 0.01728 0.05923 0.000001000.00000 108 D34 -0.00139 0.05379 0.000001000.00000 109 D35 0.01856 -0.01130 0.000001000.00000 110 D36 -0.02741 -0.02052 0.000001000.00000 111 D37 -0.02744 -0.00912 0.000001000.00000 112 D38 0.02548 -0.02131 0.000001000.00000 113 D39 -0.02048 -0.03053 0.000001000.00000 114 D40 -0.02052 -0.01913 0.000001000.00000 115 D41 -0.10735 -0.00348 0.000001000.00000 116 D42 -0.15331 -0.01270 0.000001000.00000 117 D43 -0.15335 -0.00130 0.000001000.00000 118 D44 -0.02190 0.12281 0.000001000.00000 119 D45 -0.05036 0.10590 0.000001000.00000 120 D46 -0.03683 0.11252 0.000001000.00000 121 D47 -0.07329 0.06372 0.000001000.00000 122 D48 -0.10175 0.04681 0.000001000.00000 123 D49 -0.08822 0.05343 0.000001000.00000 124 D50 -0.03975 -0.01372 0.000001000.00000 125 D51 -0.06821 -0.03063 0.000001000.00000 126 D52 -0.05468 -0.02401 0.000001000.00000 127 D53 0.03166 -0.01120 0.000001000.00000 128 D54 0.08009 0.05326 0.000001000.00000 129 D55 -0.01736 -0.09660 0.000001000.00000 130 D56 -0.04097 -0.07795 0.000001000.00000 131 D57 0.00745 -0.01350 0.000001000.00000 132 D58 -0.09000 -0.16335 0.000001000.00000 133 D59 0.06876 0.07854 0.000001000.00000 134 D60 0.11718 0.14299 0.000001000.00000 135 D61 0.01973 -0.00686 0.000001000.00000 136 D62 -0.05993 -0.00389 0.000001000.00000 137 D63 0.07462 -0.01749 0.000001000.00000 138 D64 -0.04965 0.03586 0.000001000.00000 139 D65 0.08491 0.02226 0.000001000.00000 140 D66 -0.16510 -0.10758 0.000001000.00000 141 D67 -0.03055 -0.12119 0.000001000.00000 142 D68 0.03232 0.02660 0.000001000.00000 143 D69 -0.09969 0.01762 0.000001000.00000 144 D70 0.03624 -0.01266 0.000001000.00000 145 D71 -0.09578 -0.02163 0.000001000.00000 146 D72 0.14350 0.12229 0.000001000.00000 147 D73 0.01149 0.11331 0.000001000.00000 148 D74 0.04967 -0.01782 0.000001000.00000 149 D75 0.09167 -0.04516 0.000001000.00000 150 D76 0.10215 -0.04080 0.000001000.00000 151 D77 0.00999 0.00303 0.000001000.00000 152 D78 0.05198 -0.02431 0.000001000.00000 153 D79 0.06247 -0.01995 0.000001000.00000 154 D80 0.00513 -0.00402 0.000001000.00000 155 D81 0.04712 -0.03136 0.000001000.00000 156 D82 0.05761 -0.02700 0.000001000.00000 157 D83 0.07746 -0.04564 0.000001000.00000 158 D84 -0.04660 -0.03296 0.000001000.00000 159 D85 -0.07166 0.03654 0.000001000.00000 160 D86 0.04812 0.04427 0.000001000.00000 RFO step: Lambda0=3.926789064D-06 Lambda=-2.11012985D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09480346 RMS(Int)= 0.00837342 Iteration 2 RMS(Cart)= 0.00793030 RMS(Int)= 0.00094405 Iteration 3 RMS(Cart)= 0.00009388 RMS(Int)= 0.00093925 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00093925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64526 0.00189 0.00000 0.00843 0.00868 2.65394 R2 2.63373 -0.00053 0.00000 -0.01761 -0.01734 2.61639 R3 2.05547 0.00000 0.00000 -0.00062 -0.00062 2.05486 R4 2.63253 -0.00015 0.00000 -0.00703 -0.00707 2.62547 R5 2.05540 0.00005 0.00000 -0.00028 -0.00028 2.05512 R6 4.34912 -0.00022 0.00000 -0.08615 -0.08632 4.26281 R7 2.86303 -0.00003 0.00000 0.00192 0.00173 2.86477 R8 2.05495 0.00010 0.00000 0.03468 0.03468 2.08963 R9 4.29316 -0.00102 0.00000 -0.06127 -0.06129 4.23187 R10 2.86571 -0.00045 0.00000 -0.00737 -0.00712 2.85859 R11 2.05474 -0.00005 0.00000 0.03404 0.03404 2.08877 R12 2.64739 -0.00122 0.00000 0.01709 0.01732 2.66471 R13 2.79093 0.00004 0.00000 0.01395 0.01400 2.80494 R14 2.04093 0.00000 0.00000 -0.00066 -0.00066 2.04027 R15 2.80107 -0.00003 0.00000 0.00453 0.00479 2.80586 R16 2.04198 -0.00013 0.00000 -0.00111 -0.00111 2.04086 R17 2.93868 0.00002 0.00000 0.00793 0.00801 2.94669 R18 2.06671 -0.00008 0.00000 0.00025 0.00025 2.06696 R19 2.07580 -0.00004 0.00000 -0.00238 -0.00238 2.07342 R20 2.06432 0.00029 0.00000 0.00643 0.00643 2.07076 R21 2.07478 -0.00013 0.00000 -0.00123 -0.00123 2.07355 R22 2.65136 -0.00074 0.00000 -0.01209 -0.01259 2.63877 R23 2.27217 -0.00080 0.00000 0.00030 0.00030 2.27247 R24 2.64730 -0.00075 0.00000 -0.01356 -0.01395 2.63335 R25 2.27225 -0.00085 0.00000 0.00089 0.00089 2.27314 A1 2.07205 -0.00021 0.00000 -0.00986 -0.01095 2.06110 A2 2.08946 0.00010 0.00000 0.00305 0.00363 2.09309 A3 2.09176 0.00011 0.00000 0.00791 0.00846 2.10022 A4 2.06710 -0.00032 0.00000 -0.00141 -0.00291 2.06420 A5 2.09091 0.00001 0.00000 -0.00123 -0.00056 2.09036 A6 2.10109 0.00026 0.00000 -0.00214 -0.00157 2.09952 A7 1.63843 0.00011 0.00000 0.02851 0.02926 1.66769 A8 2.09899 0.00022 0.00000 -0.00722 -0.00945 2.08953 A9 2.08717 -0.00024 0.00000 -0.00482 -0.00464 2.08253 A10 1.70947 -0.00039 0.00000 0.02188 0.02080 1.73026 A11 1.73057 0.00013 0.00000 -0.01645 -0.01602 1.71456 A12 2.02135 0.00008 0.00000 -0.00222 -0.00087 2.02049 A13 1.66559 0.00015 0.00000 0.01035 0.01095 1.67654 A14 2.05657 0.00017 0.00000 0.03137 0.03032 2.08689 A15 2.09033 -0.00015 0.00000 -0.01582 -0.01569 2.07464 A16 1.75679 -0.00033 0.00000 -0.02647 -0.02767 1.72912 A17 1.72134 -0.00003 0.00000 -0.00900 -0.00872 1.71262 A18 2.03122 0.00009 0.00000 -0.00373 -0.00299 2.02823 A19 1.84374 0.00010 0.00000 0.01712 0.01516 1.85890 A20 1.72415 -0.00029 0.00000 -0.01057 -0.00970 1.71446 A21 1.60791 0.00013 0.00000 0.00162 0.00214 1.61005 A22 1.87675 -0.00005 0.00000 -0.01361 -0.01347 1.86328 A23 2.20327 0.00002 0.00000 0.00928 0.00976 2.21303 A24 2.08510 0.00004 0.00000 -0.00041 -0.00087 2.08423 A25 1.88473 0.00037 0.00000 -0.01095 -0.01336 1.87137 A26 1.77856 -0.00041 0.00000 -0.06460 -0.06459 1.71397 A27 1.56476 -0.00001 0.00000 0.04230 0.04352 1.60829 A28 1.86917 -0.00021 0.00000 -0.00340 -0.00415 1.86502 A29 2.20038 0.00001 0.00000 0.00629 0.00653 2.20691 A30 2.07145 0.00022 0.00000 0.01159 0.01183 2.08329 A31 1.96410 0.00025 0.00000 0.00173 -0.00354 1.96056 A32 1.94592 -0.00034 0.00000 -0.01762 -0.01621 1.92971 A33 1.84229 0.00019 0.00000 0.02510 0.02671 1.86900 A34 1.95042 -0.00017 0.00000 -0.00605 -0.00456 1.94586 A35 1.90126 0.00009 0.00000 0.01273 0.01385 1.91512 A36 1.85255 -0.00001 0.00000 -0.01404 -0.01464 1.83792 A37 1.96628 -0.00004 0.00000 0.00293 -0.00268 1.96360 A38 1.93129 -0.00018 0.00000 -0.00253 -0.00046 1.93083 A39 1.87381 0.00010 0.00000 -0.01611 -0.01489 1.85892 A40 1.94331 0.00019 0.00000 0.01686 0.01827 1.96159 A41 1.91108 -0.00007 0.00000 -0.01128 -0.00953 1.90154 A42 1.83177 0.00001 0.00000 0.00901 0.00819 1.83996 A43 1.88380 0.00027 0.00000 0.00874 0.00876 1.89257 A44 2.28229 -0.00067 0.00000 -0.01164 -0.01165 2.27064 A45 2.11693 0.00039 0.00000 0.00280 0.00277 2.11969 A46 1.88626 0.00040 0.00000 0.00668 0.00686 1.89313 A47 2.27782 -0.00078 0.00000 -0.01020 -0.01049 2.26733 A48 2.11907 0.00038 0.00000 0.00327 0.00294 2.12201 A49 1.90146 -0.00045 0.00000 -0.00187 -0.00222 1.89924 D1 0.04367 -0.00014 0.00000 -0.04570 -0.04592 -0.00225 D2 -2.86489 0.00005 0.00000 -0.02263 -0.02291 -2.88779 D3 2.92464 -0.00014 0.00000 -0.03983 -0.03977 2.88486 D4 0.01608 0.00005 0.00000 -0.01676 -0.01676 -0.00068 D5 1.16831 -0.00027 0.00000 0.00898 0.00855 1.17686 D6 -0.60377 0.00008 0.00000 -0.03270 -0.03170 -0.63547 D7 2.96280 -0.00009 0.00000 0.00586 0.00635 2.96914 D8 -1.71231 -0.00027 0.00000 0.00385 0.00314 -1.70917 D9 2.79880 0.00008 0.00000 -0.03783 -0.03712 2.76168 D10 0.08218 -0.00009 0.00000 0.00073 0.00093 0.08311 D11 -1.19646 0.00026 0.00000 0.02261 0.02300 -1.17346 D12 0.63763 0.00000 0.00000 0.00549 0.00467 0.64229 D13 -2.99721 0.00025 0.00000 0.03053 0.03029 -2.96692 D14 1.71069 0.00004 0.00000 -0.00047 0.00000 1.71069 D15 -2.73841 -0.00022 0.00000 -0.01759 -0.01833 -2.75674 D16 -0.09006 0.00002 0.00000 0.00746 0.00730 -0.08277 D17 -1.10762 -0.00007 0.00000 0.07459 0.07432 -1.03330 D18 -3.04643 0.00006 0.00000 0.08832 0.08826 -2.95817 D19 1.13791 0.00003 0.00000 0.08983 0.09000 1.22791 D20 1.00941 0.00011 0.00000 0.07663 0.07511 1.08452 D21 -0.92940 0.00024 0.00000 0.09036 0.08905 -0.84035 D22 -3.02825 0.00021 0.00000 0.09186 0.09080 -2.93745 D23 3.06706 0.00013 0.00000 0.07592 0.07545 -3.14068 D24 1.12825 0.00026 0.00000 0.08965 0.08938 1.21764 D25 -0.97059 0.00023 0.00000 0.09116 0.09113 -0.87946 D26 0.44358 0.00025 0.00000 0.15746 0.15775 0.60133 D27 2.63173 0.00033 0.00000 0.18001 0.17958 2.81131 D28 -1.66176 0.00030 0.00000 0.18050 0.18086 -1.48090 D29 -1.28834 0.00030 0.00000 0.11205 0.11278 -1.17557 D30 0.89980 0.00038 0.00000 0.13460 0.13461 1.03441 D31 2.88950 0.00035 0.00000 0.13508 0.13589 3.02538 D32 -3.10765 0.00034 0.00000 0.11974 0.12021 -2.98745 D33 -0.91951 0.00041 0.00000 0.14229 0.14205 -0.77747 D34 1.07019 0.00038 0.00000 0.14277 0.14332 1.21351 D35 0.92123 0.00026 0.00000 0.07744 0.07712 0.99834 D36 2.88648 -0.00001 0.00000 0.04129 0.04177 2.92824 D37 -1.31464 0.00017 0.00000 0.05609 0.05545 -1.25919 D38 -1.16754 0.00012 0.00000 0.04773 0.04883 -1.11871 D39 0.79771 -0.00015 0.00000 0.01159 0.01348 0.81119 D40 2.87978 0.00003 0.00000 0.02639 0.02716 2.90694 D41 3.03752 0.00013 0.00000 0.06172 0.06168 3.09920 D42 -1.28041 -0.00015 0.00000 0.02558 0.02633 -1.25408 D43 0.80166 0.00004 0.00000 0.04038 0.04001 0.84167 D44 -0.73250 0.00005 0.00000 0.12392 0.12427 -0.60823 D45 -2.94003 0.00035 0.00000 0.14490 0.14583 -2.79420 D46 1.33914 0.00042 0.00000 0.15598 0.15633 1.49547 D47 1.04809 0.00008 0.00000 0.13026 0.12961 1.17770 D48 -1.15944 0.00038 0.00000 0.15124 0.15118 -1.00826 D49 3.11973 0.00044 0.00000 0.16231 0.16167 -3.00178 D50 2.88572 -0.00012 0.00000 0.10358 0.10322 2.98894 D51 0.67819 0.00018 0.00000 0.12456 0.12479 0.80298 D52 -1.32583 0.00025 0.00000 0.13563 0.13528 -1.19055 D53 0.10656 -0.00012 0.00000 -0.08953 -0.08986 0.01670 D54 -1.79710 0.00028 0.00000 -0.00964 -0.00970 -1.80679 D55 1.90806 0.00017 0.00000 -0.03886 -0.03917 1.86889 D56 1.93497 -0.00042 0.00000 -0.09952 -0.09977 1.83520 D57 0.03132 -0.00002 0.00000 -0.01963 -0.01961 0.01171 D58 -2.54671 -0.00013 0.00000 -0.04885 -0.04908 -2.59579 D59 -1.71995 -0.00039 0.00000 -0.11037 -0.11044 -1.83039 D60 2.65958 0.00001 0.00000 -0.03048 -0.03028 2.62930 D61 0.08155 -0.00010 0.00000 -0.05970 -0.05975 0.02180 D62 1.82029 -0.00019 0.00000 0.00696 0.00567 1.82596 D63 -1.30165 0.00010 0.00000 0.01317 0.01207 -1.28957 D64 -0.09198 -0.00017 0.00000 -0.00372 -0.00337 -0.09536 D65 3.06927 0.00012 0.00000 0.00250 0.00303 3.07230 D66 -2.76127 -0.00020 0.00000 0.00252 0.00227 -2.75900 D67 0.39998 0.00009 0.00000 0.00873 0.00868 0.40866 D68 -1.93705 0.00002 0.00000 0.07686 0.07780 -1.85925 D69 1.19575 -0.00024 0.00000 0.04475 0.04554 1.24128 D70 0.03982 0.00018 0.00000 0.03603 0.03596 0.07579 D71 -3.11057 -0.00008 0.00000 0.00392 0.00370 -3.10687 D72 2.66681 0.00021 0.00000 0.06118 0.06144 2.72825 D73 -0.48358 -0.00005 0.00000 0.02908 0.02918 -0.45440 D74 0.19392 -0.00018 0.00000 -0.18948 -0.18893 0.00499 D75 -1.98767 -0.00005 0.00000 -0.20158 -0.20072 -2.18839 D76 2.27776 -0.00013 0.00000 -0.21555 -0.21554 2.06222 D77 2.39903 -0.00057 0.00000 -0.21672 -0.21694 2.18209 D78 0.21744 -0.00045 0.00000 -0.22881 -0.22873 -0.01129 D79 -1.80031 -0.00052 0.00000 -0.24278 -0.24356 -2.04387 D80 -1.84284 -0.00062 0.00000 -0.22959 -0.22902 -2.07186 D81 2.25875 -0.00050 0.00000 -0.24168 -0.24081 2.01794 D82 0.24100 -0.00057 0.00000 -0.25565 -0.25564 -0.01464 D83 0.11792 0.00025 0.00000 0.02728 0.02683 0.14475 D84 -3.04110 -0.00002 0.00000 0.02157 0.02088 -3.02021 D85 -0.09871 -0.00027 0.00000 -0.03893 -0.03866 -0.13736 D86 3.05072 -0.00003 0.00000 -0.01025 -0.00952 3.04120 Item Value Threshold Converged? Maximum Force 0.001890 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.477789 0.001800 NO RMS Displacement 0.097148 0.001200 NO Predicted change in Energy=-2.114484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713395 2.407327 0.708953 2 6 0 0.719366 2.408320 -0.695438 3 6 0 -0.092239 1.486393 1.356851 4 6 0 -0.080071 1.484844 -1.357517 5 6 0 1.079665 -0.326824 0.703073 6 6 0 1.063605 -0.327256 -0.706937 7 6 0 -1.435788 1.127965 -0.789248 8 1 0 0.039448 1.361341 -2.449404 9 6 0 -1.442451 1.124786 0.770056 10 1 0 -1.782349 0.172477 -1.193368 11 1 0 -2.148041 1.875127 -1.161142 12 1 0 -1.801670 0.175901 1.184001 13 1 0 -2.150209 1.884498 1.124925 14 1 0 0.007788 1.353940 2.450108 15 6 0 0.119561 -1.370102 1.142324 16 1 0 1.912814 -0.070807 1.340253 17 6 0 0.081764 -1.359223 -1.126057 18 1 0 1.891492 -0.088541 -1.358067 19 8 0 -0.531203 -1.874366 0.014452 20 1 0 1.489387 2.938333 1.255098 21 1 0 1.500918 2.941523 -1.231694 22 8 0 -0.231485 -1.723701 -2.228775 23 8 0 -0.145039 -1.763242 2.247552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404404 0.000000 3 C 1.384536 2.391766 0.000000 4 C 2.398095 1.389336 2.714396 0.000000 5 C 2.758581 3.093002 2.255779 2.978784 0.000000 6 C 3.099248 2.757174 2.980691 2.239409 1.410102 7 C 2.915538 2.508544 2.557213 1.512700 3.266640 8 H 3.394630 2.152870 3.810585 1.105331 3.724253 9 C 2.509247 2.910083 1.515969 2.551918 2.910795 10 H 3.852547 3.391976 3.329635 2.155690 3.469426 11 H 3.459525 2.953506 3.273794 2.113619 4.329200 12 H 3.395657 3.856372 2.160884 3.337146 2.964139 13 H 2.940512 3.438396 2.108914 3.256948 3.937003 14 H 2.153863 3.393010 1.105785 3.810887 2.650664 15 C 3.848302 4.244244 2.872359 3.799970 1.484309 16 H 2.824587 3.422635 2.538776 3.697242 1.079667 17 C 4.237112 3.845302 3.780561 2.858055 2.325375 18 H 3.448165 2.836772 3.713002 2.522419 2.228034 19 O 4.512677 4.517661 3.645466 3.656516 2.337516 20 H 1.087384 2.162969 2.149424 3.376623 3.336742 21 H 2.161405 1.087521 3.369885 2.153433 3.821370 22 O 5.156398 4.508751 4.814645 3.328179 3.502301 23 O 4.527455 5.177868 3.369905 4.852917 2.438978 6 7 8 9 10 6 C 0.000000 7 C 2.893338 0.000000 8 H 2.633713 2.233137 0.000000 9 C 3.251192 1.559321 3.552028 0.000000 10 H 2.930153 1.093789 2.511965 2.208497 0.000000 11 H 3.920646 1.097206 2.590116 2.188697 1.741777 12 H 3.469671 2.221263 4.242242 1.095797 2.377450 13 H 4.310008 2.178714 4.224230 1.097277 2.905309 14 H 3.729357 3.553647 4.899620 2.231206 4.227927 15 C 2.323471 3.520003 4.513060 2.966973 3.384120 16 H 2.231124 4.145475 4.463412 3.607266 4.486942 17 C 1.484799 2.933003 3.025641 3.476891 2.413618 18 H 1.079977 3.588068 2.592921 4.137178 3.686781 19 O 2.336100 3.237005 4.106827 3.224317 2.685845 20 H 3.833398 4.001678 4.279318 3.481363 4.934491 21 H 3.339390 3.479798 2.472991 3.996368 4.295221 22 O 2.437890 3.413881 3.104765 4.309675 2.659462 23 O 3.500269 4.387171 5.644330 3.493849 4.274077 11 12 13 14 15 11 H 0.000000 12 H 2.916683 0.000000 13 H 2.286087 1.744784 0.000000 14 H 4.237967 2.502987 2.587384 0.000000 15 C 4.580337 2.466372 3.967944 3.023772 0.000000 16 H 5.151134 3.725946 4.514171 2.625034 2.223309 17 C 3.928649 3.352655 4.535454 4.489508 2.268722 18 H 4.495842 4.491267 5.137458 4.486790 3.321761 19 O 4.249104 2.680583 4.240682 4.079815 1.396377 20 H 4.494386 4.297341 3.791329 2.476587 4.522362 21 H 3.802247 4.938759 4.472325 4.278496 5.112164 22 O 4.214806 4.209633 5.286577 5.605450 3.407723 23 O 5.372983 2.763303 4.311265 3.127493 1.202540 16 17 18 19 20 16 H 0.000000 17 C 3.330983 0.000000 18 H 2.698463 2.223415 0.000000 19 O 3.314180 1.393507 3.307934 0.000000 20 H 3.039977 5.110801 4.018991 5.365077 0.000000 21 H 3.982299 4.530074 3.057745 5.373563 2.486821 22 O 4.479736 1.202895 2.817607 2.268171 6.069047 23 O 2.814655 3.405277 4.466830 2.268966 5.075541 21 22 23 21 H 0.000000 22 O 5.075402 0.000000 23 O 6.078581 4.477337 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324852 0.757923 -0.635761 2 6 0 -2.348700 -0.645790 -0.672790 3 6 0 -1.358812 1.373281 0.142084 4 6 0 -1.401470 -1.339815 0.069733 5 6 0 0.389931 0.719168 -1.123845 6 6 0 0.368392 -0.690687 -1.139058 7 6 0 -0.975760 -0.808116 1.420409 8 1 0 -1.300966 -2.430426 -0.079343 9 6 0 -0.947205 0.750403 1.461464 10 1 0 -0.012476 -1.234416 1.714903 11 1 0 -1.696506 -1.184872 2.156915 12 1 0 0.023205 1.141672 1.787018 13 1 0 -1.668995 1.100429 2.210140 14 1 0 -1.213353 2.466415 0.060482 15 6 0 1.481668 1.120582 -0.201809 16 1 0 0.107523 1.379006 -1.930405 17 6 0 1.435984 -1.147648 -0.213823 18 1 0 0.082775 -1.319057 -1.969675 19 8 0 1.996069 -0.029341 0.400634 20 1 0 -2.880873 1.329602 -1.374968 21 1 0 -2.924575 -1.155947 -1.441431 22 8 0 1.796202 -2.262607 0.058327 23 8 0 1.903877 2.213421 0.069382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2020149 0.8799155 0.6737499 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.7496074767 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.42D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999347 0.022795 -0.010379 -0.026040 Ang= 4.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678331107 A.U. after 14 cycles NFock= 14 Conv=0.43D-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 0.004709151 0.005741373 -0.008743553 2 6 0.003279761 0.004253884 0.006944653 3 6 -0.002915624 -0.009859967 0.016944264 4 6 0.001213200 -0.006190307 -0.015100258 5 6 -0.005655009 -0.000840785 -0.004818114 6 6 -0.003750739 0.000406599 0.004733420 7 6 -0.001620061 -0.001858395 0.001069187 8 1 -0.002392529 0.001148403 0.011025326 9 6 -0.000854419 0.001584201 0.000159028 10 1 -0.000564388 0.001277910 -0.000157869 11 1 0.000245152 0.000820522 0.000577395 12 1 0.000084973 0.001707783 -0.001625512 13 1 -0.000079027 0.000263331 0.000520355 14 1 -0.001506015 0.001514736 -0.011308545 15 6 0.004418791 0.001787956 0.004032739 16 1 0.000770390 -0.000861436 -0.000295364 17 6 0.003940149 0.001806153 -0.004294414 18 1 0.000538775 -0.000679465 0.000133005 19 8 0.000196881 -0.001769159 0.000200035 20 1 0.000028298 0.000366054 -0.000176760 21 1 -0.000048201 0.000182258 0.000009738 22 8 0.000313023 -0.000807884 0.000631232 23 8 -0.000352533 0.000006236 -0.000459989 ------------------------------------------------------------------- Cartesian Forces: Max 0.016944264 RMS 0.004383164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011497423 RMS 0.001792345 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02912 -0.00387 0.00216 0.00753 0.01358 Eigenvalues --- 0.01401 0.01483 0.01857 0.01991 0.02512 Eigenvalues --- 0.02620 0.02808 0.03024 0.03561 0.03672 Eigenvalues --- 0.03817 0.03945 0.04028 0.04084 0.04247 Eigenvalues --- 0.04416 0.04636 0.05673 0.05816 0.06975 Eigenvalues --- 0.07129 0.07285 0.07747 0.07953 0.08299 Eigenvalues --- 0.10471 0.10589 0.10812 0.10852 0.11529 Eigenvalues --- 0.12232 0.16012 0.16089 0.17936 0.21034 Eigenvalues --- 0.21145 0.22034 0.23469 0.23904 0.24545 Eigenvalues --- 0.25256 0.26761 0.27454 0.28468 0.28910 Eigenvalues --- 0.28981 0.29184 0.29395 0.29448 0.30095 Eigenvalues --- 0.30498 0.32192 0.34722 0.34780 0.37182 Eigenvalues --- 0.74355 0.76974 1.027461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D58 D12 D6 1 0.59296 0.56225 -0.15557 -0.12761 0.12533 D44 D26 D28 D15 D60 1 0.12431 -0.12273 -0.11431 -0.11250 0.11232 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.28944 0.03773 -0.00346 -0.02912 2 R2 -0.05515 -0.08577 -0.00007 -0.00387 3 R3 -0.00263 0.00191 0.00038 0.00216 4 R4 -0.05245 -0.07741 0.00012 0.00753 5 R5 -0.00257 0.00167 -0.00002 0.01358 6 R6 -0.30913 0.56225 0.00005 0.01401 7 R7 -0.02417 -0.00333 -0.00013 0.01483 8 R8 -0.15992 0.04219 0.00017 0.01857 9 R9 -0.31663 0.59296 -0.00001 0.01991 10 R10 -0.02627 -0.01197 -0.00149 0.02512 11 R11 -0.16013 0.04141 0.00018 0.02620 12 R12 0.09090 -0.08607 0.00022 0.02808 13 R13 -0.01129 -0.00422 0.00032 0.03024 14 R14 -0.01882 -0.00127 -0.00081 0.03561 15 R15 -0.01090 -0.00719 0.00095 0.03672 16 R16 -0.01868 -0.00204 -0.00045 0.03817 17 R17 0.02419 0.01072 -0.00059 0.03945 18 R18 -0.01223 0.00297 -0.00147 0.04028 19 R19 -0.00998 0.00305 -0.00016 0.04084 20 R20 -0.01131 0.00319 0.00039 0.04247 21 R21 -0.00995 0.00223 -0.00017 0.04416 22 R22 -0.09939 0.01332 -0.00043 0.04636 23 R23 -0.04889 0.00771 -0.00372 0.05673 24 R24 -0.10048 0.01345 0.00005 0.05816 25 R25 -0.04873 0.00823 0.00018 0.06975 26 A1 -0.02446 0.02962 0.00000 0.07129 27 A2 0.01113 -0.01672 0.00071 0.07285 28 A3 -0.00643 -0.00901 0.00021 0.07747 29 A4 -0.02319 0.02752 0.00103 0.07953 30 A5 0.01015 -0.01730 -0.00069 0.08299 31 A6 -0.00690 -0.00617 0.00023 0.10471 32 A7 -0.05217 -0.02312 0.00239 0.10589 33 A8 0.01115 0.02606 -0.00032 0.10812 34 A9 -0.10978 0.02740 -0.00014 0.10852 35 A10 0.00953 -0.07284 0.00637 0.11529 36 A11 -0.01463 -0.02510 0.00078 0.12232 37 A12 0.12324 0.00079 0.00156 0.16012 38 A13 -0.05002 -0.03615 0.00022 0.16089 39 A14 0.01050 0.02802 0.00050 0.17936 40 A15 -0.11173 0.02558 0.00005 0.21034 41 A16 0.00930 -0.06864 -0.00141 0.21145 42 A17 -0.01504 -0.02603 -0.00059 0.22034 43 A18 0.12555 0.00598 -0.00014 0.23469 44 A19 0.02539 -0.01635 -0.00089 0.23904 45 A20 -0.06283 -0.05010 0.00429 0.24545 46 A21 -0.06793 -0.05065 -0.00673 0.25256 47 A22 -0.03663 0.01926 -0.01444 0.26761 48 A23 0.06690 0.01334 -0.00858 0.27454 49 A24 0.02479 0.02916 0.00092 0.28468 50 A25 0.02850 -0.02193 -0.00322 0.28910 51 A26 -0.06168 -0.04617 0.00057 0.28981 52 A27 -0.06961 -0.05555 0.00226 0.29184 53 A28 -0.03585 0.01823 -0.00088 0.29395 54 A29 0.06600 0.01767 -0.00059 0.29448 55 A30 0.02479 0.03111 -0.00016 0.30095 56 A31 0.02259 0.01689 0.00011 0.30498 57 A32 -0.07566 0.01020 0.00487 0.32192 58 A33 0.05426 -0.02060 0.00130 0.34722 59 A34 0.04928 0.00402 0.00019 0.34780 60 A35 -0.04462 -0.01305 0.00045 0.37182 61 A36 -0.00788 -0.00004 0.00000 0.74355 62 A37 0.02413 0.01630 -0.00059 0.76974 63 A38 -0.07619 0.00498 -0.00601 1.02746 64 A39 0.05173 -0.01217 0.000001000.00000 65 A40 0.05325 -0.00173 0.000001000.00000 66 A41 -0.04744 -0.00813 0.000001000.00000 67 A42 -0.00730 -0.00147 0.000001000.00000 68 A43 0.01236 -0.01038 0.000001000.00000 69 A44 -0.19702 0.02241 0.000001000.00000 70 A45 0.18157 -0.01205 0.000001000.00000 71 A46 0.01244 -0.00960 0.000001000.00000 72 A47 -0.19828 0.02224 0.000001000.00000 73 A48 0.18081 -0.01283 0.000001000.00000 74 A49 0.03417 -0.00705 0.000001000.00000 75 D1 -0.00051 0.00211 0.000001000.00000 76 D2 0.08654 -0.01456 0.000001000.00000 77 D3 -0.08721 0.01777 0.000001000.00000 78 D4 -0.00016 0.00111 0.000001000.00000 79 D5 0.00825 0.03177 0.000001000.00000 80 D6 0.02628 0.12533 0.000001000.00000 81 D7 -0.06485 -0.00520 0.000001000.00000 82 D8 0.09267 0.01717 0.000001000.00000 83 D9 0.11071 0.11073 0.000001000.00000 84 D10 0.01958 -0.01980 0.000001000.00000 85 D11 -0.00749 -0.03176 0.000001000.00000 86 D12 -0.02449 -0.12761 0.000001000.00000 87 D13 0.06563 0.01391 0.000001000.00000 88 D14 -0.09244 -0.01665 0.000001000.00000 89 D15 -0.10944 -0.11250 0.000001000.00000 90 D16 -0.01932 0.02901 0.000001000.00000 91 D17 -0.04307 0.02520 0.000001000.00000 92 D18 0.01285 0.02731 0.000001000.00000 93 D19 0.00865 0.01372 0.000001000.00000 94 D20 -0.04242 0.03102 0.000001000.00000 95 D21 0.01350 0.03312 0.000001000.00000 96 D22 0.00930 0.01953 0.000001000.00000 97 D23 0.08471 0.00721 0.000001000.00000 98 D24 0.14063 0.00932 0.000001000.00000 99 D25 0.13643 -0.00428 0.000001000.00000 100 D26 -0.00900 -0.12273 0.000001000.00000 101 D27 0.02005 -0.10841 0.000001000.00000 102 D28 0.00210 -0.11431 0.000001000.00000 103 D29 0.04383 -0.05778 0.000001000.00000 104 D30 0.07289 -0.04345 0.000001000.00000 105 D31 0.05493 -0.04935 0.000001000.00000 106 D32 0.02045 0.00986 0.000001000.00000 107 D33 0.04950 0.02418 0.000001000.00000 108 D34 0.03154 0.01828 0.000001000.00000 109 D35 0.03506 -0.00011 0.000001000.00000 110 D36 -0.01976 -0.00412 0.000001000.00000 111 D37 -0.01545 0.01124 0.000001000.00000 112 D38 0.03469 -0.00487 0.000001000.00000 113 D39 -0.02013 -0.00888 0.000001000.00000 114 D40 -0.01581 0.00648 0.000001000.00000 115 D41 -0.09464 0.01266 0.000001000.00000 116 D42 -0.14946 0.00865 0.000001000.00000 117 D43 -0.14515 0.02401 0.000001000.00000 118 D44 0.00729 0.12431 0.000001000.00000 119 D45 -0.01637 0.09852 0.000001000.00000 120 D46 0.00139 0.10474 0.000001000.00000 121 D47 -0.04325 0.04725 0.000001000.00000 122 D48 -0.06691 0.02147 0.000001000.00000 123 D49 -0.04915 0.02769 0.000001000.00000 124 D50 -0.01969 -0.01847 0.000001000.00000 125 D51 -0.04335 -0.04425 0.000001000.00000 126 D52 -0.02559 -0.03804 0.000001000.00000 127 D53 0.00487 -0.01635 0.000001000.00000 128 D54 0.07693 0.03665 0.000001000.00000 129 D55 -0.02952 -0.10090 0.000001000.00000 130 D56 -0.06919 -0.07101 0.000001000.00000 131 D57 0.00287 -0.01802 0.000001000.00000 132 D58 -0.10358 -0.15557 0.000001000.00000 133 D59 0.04010 0.05933 0.000001000.00000 134 D60 0.11215 0.11232 0.000001000.00000 135 D61 0.00570 -0.02523 0.000001000.00000 136 D62 -0.05717 0.02167 0.000001000.00000 137 D63 0.07869 0.02261 0.000001000.00000 138 D64 -0.05138 0.05291 0.000001000.00000 139 D65 0.08448 0.05385 0.000001000.00000 140 D66 -0.16803 -0.06057 0.000001000.00000 141 D67 -0.03216 -0.05963 0.000001000.00000 142 D68 0.04853 0.01388 0.000001000.00000 143 D69 -0.08944 0.00789 0.000001000.00000 144 D70 0.04622 -0.02237 0.000001000.00000 145 D71 -0.09175 -0.02836 0.000001000.00000 146 D72 0.16054 0.09905 0.000001000.00000 147 D73 0.02257 0.09306 0.000001000.00000 148 D74 0.00131 -0.00058 0.000001000.00000 149 D75 0.04174 -0.01902 0.000001000.00000 150 D76 0.04933 -0.01106 0.000001000.00000 151 D77 -0.04350 0.02893 0.000001000.00000 152 D78 -0.00306 0.01049 0.000001000.00000 153 D79 0.00452 0.01845 0.000001000.00000 154 D80 -0.05138 0.02323 0.000001000.00000 155 D81 -0.01094 0.00479 0.000001000.00000 156 D82 -0.00336 0.01274 0.000001000.00000 157 D83 0.08692 -0.06970 0.000001000.00000 158 D84 -0.04137 -0.06993 0.000001000.00000 159 D85 -0.08453 0.05794 0.000001000.00000 160 D86 0.04993 0.06235 0.000001000.00000 RFO step: Lambda0=4.056873203D-04 Lambda=-3.87200582D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08172087 RMS(Int)= 0.00410921 Iteration 2 RMS(Cart)= 0.00423573 RMS(Int)= 0.00084263 Iteration 3 RMS(Cart)= 0.00002356 RMS(Int)= 0.00084230 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00084230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65394 -0.00575 0.00000 0.00939 0.01000 2.66393 R2 2.61639 0.00831 0.00000 0.02056 0.02128 2.63767 R3 2.05486 0.00011 0.00000 0.00014 0.00014 2.05500 R4 2.62547 0.00537 0.00000 -0.00253 -0.00268 2.62278 R5 2.05512 0.00005 0.00000 0.00078 0.00078 2.05590 R6 4.26281 0.00058 0.00000 0.15864 0.15831 4.42112 R7 2.86477 0.00041 0.00000 -0.00378 -0.00427 2.86050 R8 2.08963 -0.01150 0.00000 -0.06612 -0.06612 2.02351 R9 4.23187 0.00116 0.00000 0.08794 0.08791 4.31978 R10 2.85859 0.00221 0.00000 0.00563 0.00605 2.86464 R11 2.08877 -0.01128 0.00000 -0.06483 -0.06483 2.02394 R12 2.66471 -0.00134 0.00000 -0.02599 -0.02649 2.63821 R13 2.80494 -0.00276 0.00000 -0.02468 -0.02457 2.78037 R14 2.04027 0.00021 0.00000 -0.00074 -0.00074 2.03953 R15 2.80586 -0.00216 0.00000 -0.00463 -0.00476 2.80111 R16 2.04086 0.00018 0.00000 0.00301 0.00301 2.04387 R17 2.94669 0.00014 0.00000 0.00600 0.00591 2.95260 R18 2.06696 -0.00088 0.00000 -0.00390 -0.00390 2.06307 R19 2.07342 0.00021 0.00000 0.00150 0.00150 2.07492 R20 2.07076 -0.00212 0.00000 -0.00669 -0.00669 2.06407 R21 2.07355 0.00040 0.00000 0.00351 0.00351 2.07706 R22 2.63877 0.00112 0.00000 0.02269 0.02277 2.66154 R23 2.27247 -0.00035 0.00000 0.00581 0.00581 2.27828 R24 2.63335 0.00151 0.00000 0.01503 0.01507 2.64842 R25 2.27314 -0.00041 0.00000 0.00663 0.00663 2.27977 A1 2.06110 0.00006 0.00000 -0.00493 -0.00490 2.05620 A2 2.09309 -0.00042 0.00000 -0.00130 -0.00169 2.09140 A3 2.10022 0.00034 0.00000 -0.00027 -0.00037 2.09985 A4 2.06420 0.00020 0.00000 0.00574 0.00499 2.06918 A5 2.09036 -0.00018 0.00000 -0.00082 -0.00052 2.08984 A6 2.09952 -0.00003 0.00000 -0.00732 -0.00704 2.09247 A7 1.66769 -0.00132 0.00000 -0.03699 -0.03725 1.63044 A8 2.08953 -0.00091 0.00000 -0.00980 -0.00924 2.08029 A9 2.08253 0.00010 0.00000 0.01233 0.01092 2.09345 A10 1.73026 0.00208 0.00000 0.04024 0.03914 1.76940 A11 1.71456 0.00008 0.00000 -0.04010 -0.03908 1.67548 A12 2.02049 0.00045 0.00000 0.01417 0.01445 2.03494 A13 1.67654 -0.00087 0.00000 0.01676 0.01556 1.69210 A14 2.08689 -0.00060 0.00000 -0.00733 -0.00715 2.07974 A15 2.07464 -0.00001 0.00000 -0.00441 -0.00394 2.07070 A16 1.72912 0.00161 0.00000 0.00438 0.00447 1.73359 A17 1.71262 0.00029 0.00000 -0.02600 -0.02503 1.68758 A18 2.02823 0.00016 0.00000 0.01357 0.01307 2.04129 A19 1.85890 0.00049 0.00000 -0.01155 -0.01392 1.84498 A20 1.71446 0.00104 0.00000 -0.01833 -0.01554 1.69892 A21 1.61005 -0.00059 0.00000 -0.07059 -0.06949 1.54056 A22 1.86328 0.00121 0.00000 0.01827 0.01691 1.88019 A23 2.21303 -0.00021 0.00000 0.03331 0.03143 2.24446 A24 2.08423 -0.00148 0.00000 0.00263 -0.00045 2.08378 A25 1.87137 0.00004 0.00000 0.00377 0.00158 1.87295 A26 1.71397 0.00176 0.00000 0.02405 0.02397 1.73794 A27 1.60829 -0.00055 0.00000 -0.05311 -0.05118 1.55710 A28 1.86502 0.00055 0.00000 0.00621 0.00669 1.87172 A29 2.20691 0.00024 0.00000 0.02689 0.02607 2.23298 A30 2.08329 -0.00141 0.00000 -0.01726 -0.01726 2.06603 A31 1.96056 0.00003 0.00000 -0.00137 -0.00088 1.95968 A32 1.92971 0.00051 0.00000 0.00086 0.00079 1.93050 A33 1.86900 -0.00039 0.00000 0.00211 0.00187 1.87087 A34 1.94586 -0.00026 0.00000 -0.00458 -0.00526 1.94059 A35 1.91512 0.00011 0.00000 0.00075 0.00116 1.91628 A36 1.83792 0.00000 0.00000 0.00280 0.00287 1.84079 A37 1.96360 0.00003 0.00000 0.00629 0.00553 1.96913 A38 1.93083 0.00078 0.00000 0.02474 0.02473 1.95555 A39 1.85892 -0.00038 0.00000 -0.03079 -0.03056 1.82835 A40 1.96159 -0.00118 0.00000 0.00445 0.00386 1.96545 A41 1.90154 0.00082 0.00000 -0.01133 -0.01096 1.89058 A42 1.83996 -0.00004 0.00000 0.00348 0.00367 1.84362 A43 1.89257 -0.00083 0.00000 -0.01910 -0.02013 1.87244 A44 2.27064 0.00088 0.00000 0.02925 0.02873 2.29936 A45 2.11969 -0.00003 0.00000 -0.00864 -0.00906 2.11063 A46 1.89313 -0.00080 0.00000 -0.01526 -0.01638 1.87675 A47 2.26733 0.00106 0.00000 0.02342 0.02355 2.29088 A48 2.12201 -0.00023 0.00000 -0.00659 -0.00646 2.11556 A49 1.89924 -0.00011 0.00000 0.00116 0.00084 1.90008 D1 -0.00225 -0.00004 0.00000 0.00629 0.00591 0.00366 D2 -2.88779 -0.00002 0.00000 0.01773 0.01783 -2.86996 D3 2.88486 -0.00010 0.00000 -0.02192 -0.02257 2.86229 D4 -0.00068 -0.00007 0.00000 -0.01048 -0.01065 -0.01133 D5 1.17686 0.00032 0.00000 0.01151 0.01032 1.18719 D6 -0.63547 -0.00109 0.00000 -0.01083 -0.01093 -0.64640 D7 2.96914 -0.00035 0.00000 -0.05468 -0.05532 2.91382 D8 -1.70917 0.00049 0.00000 0.04000 0.03915 -1.67002 D9 2.76168 -0.00092 0.00000 0.01765 0.01790 2.77958 D10 0.08311 -0.00018 0.00000 -0.02620 -0.02649 0.05662 D11 -1.17346 -0.00033 0.00000 -0.00723 -0.00644 -1.17990 D12 0.64229 0.00088 0.00000 0.00633 0.00645 0.64874 D13 -2.96692 -0.00015 0.00000 0.01424 0.01453 -2.95239 D14 1.71069 -0.00038 0.00000 -0.01773 -0.01738 1.69331 D15 -2.75674 0.00083 0.00000 -0.00417 -0.00450 -2.76124 D16 -0.08277 -0.00020 0.00000 0.00373 0.00358 -0.07918 D17 -1.03330 0.00005 0.00000 -0.10131 -0.10117 -1.13447 D18 -2.95817 -0.00176 0.00000 -0.11114 -0.11016 -3.06834 D19 1.22791 -0.00028 0.00000 -0.09803 -0.09728 1.13063 D20 1.08452 -0.00078 0.00000 -0.11208 -0.11253 0.97200 D21 -0.84035 -0.00260 0.00000 -0.12191 -0.12152 -0.96186 D22 -2.93745 -0.00111 0.00000 -0.10880 -0.10864 -3.04608 D23 -3.14068 0.00023 0.00000 -0.09765 -0.09873 3.04378 D24 1.21764 -0.00158 0.00000 -0.10748 -0.10772 1.10992 D25 -0.87946 -0.00010 0.00000 -0.09437 -0.09484 -0.97430 D26 0.60133 0.00093 0.00000 0.00368 0.00389 0.60522 D27 2.81131 0.00001 0.00000 0.03419 0.03403 2.84534 D28 -1.48090 0.00015 0.00000 0.03370 0.03334 -1.44757 D29 -1.17557 0.00147 0.00000 0.02551 0.02687 -1.14870 D30 1.03441 0.00055 0.00000 0.05602 0.05701 1.09142 D31 3.02538 0.00069 0.00000 0.05553 0.05632 3.08170 D32 -2.98745 0.00013 0.00000 0.04585 0.04619 -2.94126 D33 -0.77747 -0.00079 0.00000 0.07636 0.07632 -0.70114 D34 1.21351 -0.00065 0.00000 0.07587 0.07563 1.28914 D35 0.99834 0.00053 0.00000 -0.09298 -0.09364 0.90470 D36 2.92824 0.00181 0.00000 -0.07599 -0.07649 2.85176 D37 -1.25919 0.00050 0.00000 -0.10051 -0.10114 -1.36034 D38 -1.11871 0.00102 0.00000 -0.09057 -0.09126 -1.20997 D39 0.81119 0.00230 0.00000 -0.07357 -0.07411 0.73708 D40 2.90694 0.00099 0.00000 -0.09810 -0.09877 2.80817 D41 3.09920 0.00038 0.00000 -0.09909 -0.09952 2.99968 D42 -1.25408 0.00166 0.00000 -0.08209 -0.08237 -1.33645 D43 0.84167 0.00035 0.00000 -0.10662 -0.10703 0.73464 D44 -0.60823 -0.00083 0.00000 -0.01337 -0.01359 -0.62182 D45 -2.79420 -0.00090 0.00000 -0.00697 -0.00662 -2.80082 D46 1.49547 -0.00093 0.00000 -0.01187 -0.01145 1.48401 D47 1.17770 -0.00104 0.00000 0.00708 0.00548 1.18318 D48 -1.00826 -0.00111 0.00000 0.01348 0.01245 -0.99581 D49 -3.00178 -0.00115 0.00000 0.00858 0.00762 -2.99417 D50 2.98894 0.00021 0.00000 -0.01657 -0.01723 2.97171 D51 0.80298 0.00014 0.00000 -0.01017 -0.01026 0.79271 D52 -1.19055 0.00011 0.00000 -0.01508 -0.01510 -1.20564 D53 0.01670 0.00016 0.00000 0.10833 0.10664 0.12335 D54 -1.80679 -0.00204 0.00000 0.07748 0.07639 -1.73041 D55 1.86889 -0.00043 0.00000 0.05408 0.05200 1.92089 D56 1.83520 0.00196 0.00000 0.09047 0.09025 1.92545 D57 0.01171 -0.00024 0.00000 0.05962 0.05999 0.07170 D58 -2.59579 0.00138 0.00000 0.03622 0.03561 -2.56018 D59 -1.83039 0.00065 0.00000 0.19644 0.19754 -1.63285 D60 2.62930 -0.00155 0.00000 0.16559 0.16729 2.79659 D61 0.02180 0.00007 0.00000 0.14220 0.14290 0.16470 D62 1.82596 0.00150 0.00000 -0.09384 -0.09542 1.73054 D63 -1.28957 0.00080 0.00000 -0.16172 -0.16391 -1.45349 D64 -0.09536 0.00027 0.00000 -0.07938 -0.07886 -0.17422 D65 3.07230 -0.00044 0.00000 -0.14726 -0.14736 2.92494 D66 -2.75900 0.00110 0.00000 -0.18651 -0.18526 -2.94426 D67 0.40866 0.00039 0.00000 -0.25439 -0.25376 0.15490 D68 -1.85925 -0.00071 0.00000 -0.03537 -0.03287 -1.89212 D69 1.24128 0.00002 0.00000 0.00902 0.01081 1.25209 D70 0.07579 0.00014 0.00000 -0.02051 -0.01989 0.05590 D71 -3.10687 0.00087 0.00000 0.02388 0.02379 -3.08308 D72 2.72825 -0.00079 0.00000 0.01629 0.01660 2.74485 D73 -0.45440 -0.00006 0.00000 0.06068 0.06027 -0.39413 D74 0.00499 -0.00034 0.00000 0.00659 0.00643 0.01143 D75 -2.18839 -0.00048 0.00000 -0.03542 -0.03514 -2.22353 D76 2.06222 -0.00026 0.00000 -0.03517 -0.03498 2.02724 D77 2.18209 0.00015 0.00000 0.00314 0.00276 2.18485 D78 -0.01129 0.00002 0.00000 -0.03887 -0.03881 -0.05010 D79 -2.04387 0.00024 0.00000 -0.03863 -0.03865 -2.08252 D80 -2.07186 0.00006 0.00000 0.00432 0.00387 -2.06799 D81 2.01794 -0.00008 0.00000 -0.03770 -0.03770 1.98024 D82 -0.01464 0.00014 0.00000 -0.03745 -0.03754 -0.05218 D83 0.14475 -0.00024 0.00000 0.06684 0.06620 0.21095 D84 -3.02021 0.00041 0.00000 0.12840 0.12647 -2.89374 D85 -0.13736 0.00007 0.00000 -0.02974 -0.02983 -0.16720 D86 3.04120 -0.00062 0.00000 -0.07057 -0.06910 2.97210 Item Value Threshold Converged? Maximum Force 0.011497 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.551435 0.001800 NO RMS Displacement 0.082451 0.001200 NO Predicted change in Energy=-2.160677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681411 2.405890 0.745893 2 6 0 0.728670 2.420490 -0.662932 3 6 0 -0.158557 1.475338 1.359707 4 6 0 -0.060300 1.518100 -1.362596 5 6 0 1.133388 -0.351258 0.675650 6 6 0 1.046462 -0.375156 -0.717519 7 6 0 -1.443185 1.184875 -0.838628 8 1 0 0.100523 1.404105 -2.415324 9 6 0 -1.493198 1.152450 0.722685 10 1 0 -1.799231 0.244769 -1.264422 11 1 0 -2.127888 1.955509 -1.216664 12 1 0 -1.918411 0.223917 1.110043 13 1 0 -2.166690 1.951428 1.063480 14 1 0 -0.070806 1.287305 2.410205 15 6 0 0.254258 -1.409310 1.197574 16 1 0 1.933901 0.025172 1.293963 17 6 0 0.028175 -1.390608 -1.076833 18 1 0 1.822325 -0.148588 -1.436195 19 8 0 -0.512426 -1.887145 0.117051 20 1 0 1.460651 2.903437 1.318431 21 1 0 1.539439 2.938919 -1.170365 22 8 0 -0.346617 -1.796586 -2.149272 23 8 0 0.146768 -1.894342 2.296069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409693 0.000000 3 C 1.395794 2.402406 0.000000 4 C 2.405001 1.387916 2.724412 0.000000 5 C 2.794832 3.104544 2.339554 3.012282 0.000000 6 C 3.163708 2.814179 3.031710 2.285927 1.396083 7 C 2.918131 2.504909 2.562677 1.515900 3.360279 8 H 3.366645 2.120963 3.784582 1.071025 3.701653 9 C 2.510094 2.909391 1.513711 2.556422 3.026930 10 H 3.855566 3.389076 3.330490 2.157520 3.566425 11 H 3.456390 2.946651 3.278188 2.118383 4.420176 12 H 3.413603 3.869808 2.173815 3.352824 3.135762 13 H 2.901564 3.403473 2.084949 3.241990 4.042684 14 H 2.141728 3.371564 1.070795 3.779868 2.672762 15 C 3.865517 4.284147 2.918543 3.901684 1.471308 16 H 2.745348 3.319574 2.546701 3.641837 1.079274 17 C 4.261742 3.896983 3.766330 2.924050 2.317961 18 H 3.548035 2.897271 3.791847 2.515461 2.230605 19 O 4.500093 4.550210 3.602181 3.740250 2.319415 20 H 1.087460 2.166757 2.159400 3.379402 3.333664 21 H 2.166189 1.087935 3.380314 2.148219 3.794459 22 O 5.205730 4.598824 4.801436 3.418769 3.501367 23 O 4.602269 5.264226 3.510661 5.007341 2.445462 6 7 8 9 10 6 C 0.000000 7 C 2.940528 0.000000 8 H 2.634979 2.217446 0.000000 9 C 3.295093 1.562450 3.528509 0.000000 10 H 2.963339 1.091727 2.505534 2.205932 0.000000 11 H 3.969590 1.098002 2.589720 2.192899 1.742679 12 H 3.534027 2.224094 4.230502 1.092257 2.377545 13 H 4.348482 2.174644 4.188304 1.099135 2.909783 14 H 3.714124 3.528290 4.829982 2.211133 4.192519 15 C 2.316170 3.709073 4.581699 3.137154 3.607522 16 H 2.234697 4.159034 4.361370 3.652687 4.530986 17 C 1.482282 2.975693 3.099550 3.466985 2.459483 18 H 1.081569 3.577537 2.516775 4.164872 3.646904 19 O 2.326532 3.349170 4.197733 3.250822 2.847699 20 H 3.881471 4.004825 4.247220 3.485125 4.936242 21 H 3.381004 3.476027 2.444597 3.996497 4.291154 22 O 2.451744 3.436475 3.242706 4.273125 2.657099 23 O 3.492720 4.672885 5.751445 3.801049 4.586917 11 12 13 14 15 11 H 0.000000 12 H 2.907895 0.000000 13 H 2.280477 1.745882 0.000000 14 H 4.222826 2.496971 2.578267 0.000000 15 C 4.777569 2.719482 4.144095 2.974538 0.000000 16 H 5.150494 3.861818 4.536346 2.618745 2.210934 17 C 3.983046 3.343399 4.535149 4.397778 2.285693 18 H 4.481028 4.540396 5.154676 4.521120 3.314361 19 O 4.376586 2.723860 4.285669 3.940903 1.408425 20 H 4.494763 4.317559 3.758847 2.479761 4.479931 21 H 3.797174 4.952597 4.438535 4.259248 5.115263 22 O 4.256866 4.144406 5.261373 5.511378 3.422339 23 O 5.686362 3.187263 4.654171 3.191119 1.205613 16 17 18 19 20 16 H 0.000000 17 C 3.355131 0.000000 18 H 2.737956 2.211500 0.000000 19 O 3.320632 1.401484 3.299427 0.000000 20 H 2.917015 5.121338 4.127182 5.318461 0.000000 21 H 3.836461 4.586662 3.111814 5.399860 2.490296 22 O 4.513916 1.206404 2.815793 2.274184 6.114033 23 O 2.807595 3.412373 4.448027 2.276557 5.069590 21 22 23 21 H 0.000000 22 O 5.190421 0.000000 23 O 6.108691 4.473706 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.257737 0.982416 -0.594471 2 6 0 -2.382349 -0.404878 -0.811541 3 6 0 -1.282043 1.415839 0.304644 4 6 0 -1.537341 -1.262892 -0.121553 5 6 0 0.485480 0.753928 -1.077835 6 6 0 0.400475 -0.637130 -1.160183 7 6 0 -1.164144 -0.937896 1.311296 8 1 0 -1.505939 -2.293998 -0.409528 9 6 0 -1.009850 0.598582 1.549362 10 1 0 -0.260159 -1.475322 1.604301 11 1 0 -1.961927 -1.335266 1.952581 12 1 0 -0.053876 0.858353 2.009429 13 1 0 -1.779735 0.916116 2.266682 14 1 0 -1.012525 2.451460 0.342736 15 6 0 1.581107 1.081781 -0.152166 16 1 0 0.158469 1.492056 -1.794118 17 6 0 1.384798 -1.194910 -0.202504 18 1 0 0.118426 -1.236679 -2.015040 19 8 0 1.973105 -0.117505 0.473701 20 1 0 -2.709070 1.682058 -1.294020 21 1 0 -2.938868 -0.768522 -1.672734 22 8 0 1.705774 -2.333106 0.036024 23 8 0 2.150474 2.118198 0.082702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1948716 0.8458420 0.6564113 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.2996865788 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998839 -0.035324 0.014340 0.029450 Ang= -5.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.676260701 A.U. after 14 cycles NFock= 14 Conv=0.53D-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 -0.002891597 -0.007082030 -0.001117433 2 6 0.001791850 0.000028995 0.003789871 3 6 0.002296334 0.007145954 -0.010795407 4 6 -0.004611675 0.004536591 0.007213069 5 6 -0.001450833 0.002383889 0.001060862 6 6 -0.000289008 0.001299362 -0.001841701 7 6 0.001543918 -0.003569912 0.001432673 8 1 -0.000454479 -0.001502291 -0.011826878 9 6 0.000738863 0.005523356 -0.001118201 10 1 -0.000746288 -0.000313813 -0.000970509 11 1 0.000809307 0.000270943 0.000945984 12 1 0.001561564 -0.001674366 -0.000971674 13 1 -0.001055539 -0.001537283 0.000332539 14 1 0.000148437 -0.000397567 0.012012230 15 6 -0.003410395 -0.007694867 -0.000040038 16 1 0.003090709 -0.002873365 -0.002696804 17 6 -0.001507828 -0.007090506 0.001259164 18 1 0.000792209 0.001090122 0.002538816 19 8 0.001247467 -0.001709807 -0.000845673 20 1 -0.000209371 0.000336578 0.000041608 21 1 0.000169782 0.000243340 0.000651054 22 8 0.002924614 0.005331217 0.005658691 23 8 -0.000488042 0.007255461 -0.004712243 ------------------------------------------------------------------- Cartesian Forces: Max 0.012012230 RMS 0.003836761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011867227 RMS 0.001957476 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03118 0.00153 0.00406 0.00897 0.01373 Eigenvalues --- 0.01417 0.01531 0.01856 0.01988 0.02507 Eigenvalues --- 0.02611 0.02802 0.03014 0.03550 0.03660 Eigenvalues --- 0.03790 0.03887 0.04035 0.04073 0.04228 Eigenvalues --- 0.04408 0.04657 0.05640 0.05802 0.06963 Eigenvalues --- 0.07114 0.07230 0.07744 0.07947 0.08270 Eigenvalues --- 0.10376 0.10584 0.10784 0.10809 0.11520 Eigenvalues --- 0.12204 0.15985 0.16090 0.17945 0.21033 Eigenvalues --- 0.21089 0.22020 0.23432 0.23896 0.24633 Eigenvalues --- 0.25266 0.27211 0.28001 0.28468 0.28950 Eigenvalues --- 0.28981 0.29214 0.29395 0.29448 0.30134 Eigenvalues --- 0.30604 0.32184 0.34722 0.34781 0.37139 Eigenvalues --- 0.74354 0.77231 1.026961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D58 D60 D12 1 0.58692 0.57310 -0.14301 0.14249 -0.12346 D6 D44 D26 D15 D9 1 0.12169 0.12042 -0.11946 -0.11039 0.11037 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.28627 0.03877 0.00360 -0.03118 2 R2 -0.04804 -0.08558 -0.00036 0.00153 3 R3 -0.00242 0.00199 0.00273 0.00406 4 R4 -0.04827 -0.07850 0.00335 0.00897 5 R5 -0.00222 0.00161 -0.00096 0.01373 6 R6 -0.28683 0.57310 0.00145 0.01417 7 R7 -0.02312 -0.00584 0.00276 0.01531 8 R8 -0.17235 0.04503 0.00114 0.01856 9 R9 -0.30965 0.58692 0.00053 0.01988 10 R10 -0.02530 -0.01067 0.00314 0.02507 11 R11 -0.17225 0.04414 -0.00021 0.02611 12 R12 0.08687 -0.08686 -0.00096 0.02802 13 R13 -0.01633 -0.00492 0.00132 0.03014 14 R14 -0.01772 -0.00183 0.00076 0.03550 15 R15 -0.01070 -0.00756 0.00005 0.03660 16 R16 -0.01675 -0.00222 -0.00038 0.03790 17 R17 0.02423 0.00992 0.00108 0.03887 18 R18 -0.01228 0.00295 0.00112 0.04035 19 R19 -0.00898 0.00274 -0.00009 0.04073 20 R20 -0.01206 0.00313 -0.00020 0.04228 21 R21 -0.00849 0.00226 0.00002 0.04408 22 R22 -0.09330 0.01515 -0.00298 0.04657 23 R23 -0.04651 0.00612 -0.00018 0.05640 24 R24 -0.09523 0.01154 -0.00067 0.05802 25 R25 -0.04618 0.00687 -0.00109 0.06963 26 A1 -0.02741 0.03242 0.00013 0.07114 27 A2 0.01205 -0.01865 0.00121 0.07230 28 A3 -0.00711 -0.01011 -0.00219 0.07744 29 A4 -0.02095 0.02542 0.00094 0.07947 30 A5 0.01012 -0.01675 -0.00083 0.08270 31 A6 -0.00935 -0.00490 0.00048 0.10376 32 A7 -0.05838 -0.02897 -0.00120 0.10584 33 A8 0.00728 0.02363 0.00052 0.10784 34 A9 -0.10891 0.02647 0.00102 0.10809 35 A10 0.01979 -0.06659 -0.00120 0.11520 36 A11 -0.02421 -0.02812 0.00105 0.12204 37 A12 0.12400 0.00065 -0.00025 0.15985 38 A13 -0.04382 -0.03279 -0.00534 0.16090 39 A14 0.00692 0.02652 0.00246 0.17945 40 A15 -0.11305 0.02722 -0.00030 0.21033 41 A16 0.01234 -0.06870 -0.00206 0.21089 42 A17 -0.01781 -0.02641 -0.00263 0.22020 43 A18 0.12733 0.00389 -0.00034 0.23432 44 A19 0.02114 -0.01823 -0.00127 0.23896 45 A20 -0.06499 -0.05176 -0.00473 0.24633 46 A21 -0.07434 -0.05981 0.00046 0.25266 47 A22 -0.03431 0.01829 -0.00632 0.27211 48 A23 0.06797 0.01048 0.01542 0.28001 49 A24 0.01561 0.02547 -0.00078 0.28468 50 A25 0.02699 -0.01884 0.00440 0.28950 51 A26 -0.04877 -0.04215 -0.00014 0.28981 52 A27 -0.07822 -0.05801 0.00396 0.29214 53 A28 -0.03580 0.01934 -0.00192 0.29395 54 A29 0.07041 0.01466 0.00007 0.29448 55 A30 0.01695 0.02673 -0.00501 0.30134 56 A31 0.02035 0.01809 0.00022 0.30604 57 A32 -0.07469 0.00943 0.00116 0.32184 58 A33 0.05526 -0.02008 0.00028 0.34722 59 A34 0.04773 0.00344 -0.00054 0.34781 60 A35 -0.04363 -0.01427 0.00013 0.37139 61 A36 -0.00681 0.00098 0.00052 0.74354 62 A37 0.02615 0.01665 -0.01058 0.77231 63 A38 -0.07094 0.00717 -0.00183 1.02696 64 A39 0.04364 -0.01502 0.000001000.00000 65 A40 0.05206 -0.00047 0.000001000.00000 66 A41 -0.04754 -0.01115 0.000001000.00000 67 A42 -0.00635 -0.00049 0.000001000.00000 68 A43 0.00821 -0.00860 0.000001000.00000 69 A44 -0.18465 0.02033 0.000001000.00000 70 A45 0.18054 -0.01204 0.000001000.00000 71 A46 0.01061 -0.00911 0.000001000.00000 72 A47 -0.18881 0.01974 0.000001000.00000 73 A48 0.17848 -0.01063 0.000001000.00000 74 A49 0.03077 -0.00850 0.000001000.00000 75 D1 0.00135 0.00164 0.000001000.00000 76 D2 0.08635 -0.01326 0.000001000.00000 77 D3 -0.08677 0.01429 0.000001000.00000 78 D4 -0.00176 -0.00061 0.000001000.00000 79 D5 0.00878 0.03190 0.000001000.00000 80 D6 0.01890 0.12169 0.000001000.00000 81 D7 -0.07043 -0.01400 0.000001000.00000 82 D8 0.09413 0.02057 0.000001000.00000 83 D9 0.10425 0.11037 0.000001000.00000 84 D10 0.01492 -0.02532 0.000001000.00000 85 D11 -0.00749 -0.02985 0.000001000.00000 86 D12 -0.01777 -0.12346 0.000001000.00000 87 D13 0.06544 0.01356 0.000001000.00000 88 D14 -0.08957 -0.01678 0.000001000.00000 89 D15 -0.09985 -0.11039 0.000001000.00000 90 D16 -0.01663 0.02663 0.000001000.00000 91 D17 -0.06263 0.00013 0.000001000.00000 92 D18 -0.00845 0.00318 0.000001000.00000 93 D19 -0.01201 -0.01273 0.000001000.00000 94 D20 -0.06707 0.00425 0.000001000.00000 95 D21 -0.01290 0.00730 0.000001000.00000 96 D22 -0.01646 -0.00861 0.000001000.00000 97 D23 0.06019 -0.01845 0.000001000.00000 98 D24 0.11436 -0.01540 0.000001000.00000 99 D25 0.11080 -0.03131 0.000001000.00000 100 D26 -0.00283 -0.11946 0.000001000.00000 101 D27 0.03032 -0.09982 0.000001000.00000 102 D28 0.01405 -0.10546 0.000001000.00000 103 D29 0.05221 -0.05206 0.000001000.00000 104 D30 0.08535 -0.03242 0.000001000.00000 105 D31 0.06908 -0.03806 0.000001000.00000 106 D32 0.02973 0.01763 0.000001000.00000 107 D33 0.06288 0.03727 0.000001000.00000 108 D34 0.04661 0.03163 0.000001000.00000 109 D35 0.01522 -0.02688 0.000001000.00000 110 D36 -0.03521 -0.02846 0.000001000.00000 111 D37 -0.03616 -0.01523 0.000001000.00000 112 D38 0.01667 -0.02918 0.000001000.00000 113 D39 -0.03376 -0.03076 0.000001000.00000 114 D40 -0.03471 -0.01753 0.000001000.00000 115 D41 -0.11377 -0.01116 0.000001000.00000 116 D42 -0.16420 -0.01273 0.000001000.00000 117 D43 -0.16515 0.00050 0.000001000.00000 118 D44 -0.00050 0.12042 0.000001000.00000 119 D45 -0.02139 0.09528 0.000001000.00000 120 D46 -0.00576 0.10042 0.000001000.00000 121 D47 -0.04275 0.04749 0.000001000.00000 122 D48 -0.06364 0.02235 0.000001000.00000 123 D49 -0.04801 0.02750 0.000001000.00000 124 D50 -0.02072 -0.02024 0.000001000.00000 125 D51 -0.04161 -0.04539 0.000001000.00000 126 D52 -0.02598 -0.04024 0.000001000.00000 127 D53 0.03369 0.00321 0.000001000.00000 128 D54 0.09230 0.05045 0.000001000.00000 129 D55 -0.01420 -0.08496 0.000001000.00000 130 D56 -0.04268 -0.05485 0.000001000.00000 131 D57 0.01593 -0.00761 0.000001000.00000 132 D58 -0.09057 -0.14301 0.000001000.00000 133 D59 0.08628 0.09525 0.000001000.00000 134 D60 0.14488 0.14249 0.000001000.00000 135 D61 0.03838 0.00709 0.000001000.00000 136 D62 -0.07568 0.00088 0.000001000.00000 137 D63 0.04614 -0.00839 0.000001000.00000 138 D64 -0.06510 0.03585 0.000001000.00000 139 D65 0.05672 0.02657 0.000001000.00000 140 D66 -0.19633 -0.09395 0.000001000.00000 141 D67 -0.07451 -0.10323 0.000001000.00000 142 D68 0.03763 0.00933 0.000001000.00000 143 D69 -0.08896 0.00742 0.000001000.00000 144 D70 0.03661 -0.02221 0.000001000.00000 145 D71 -0.08997 -0.02412 0.000001000.00000 146 D72 0.15152 0.09413 0.000001000.00000 147 D73 0.02493 0.09222 0.000001000.00000 148 D74 0.00365 -0.00083 0.000001000.00000 149 D75 0.03454 -0.02463 0.000001000.00000 150 D76 0.04225 -0.01674 0.000001000.00000 151 D77 -0.04292 0.02783 0.000001000.00000 152 D78 -0.01203 0.00403 0.000001000.00000 153 D79 -0.00432 0.01192 0.000001000.00000 154 D80 -0.04959 0.02236 0.000001000.00000 155 D81 -0.01869 -0.00144 0.000001000.00000 156 D82 -0.01099 0.00645 0.000001000.00000 157 D83 0.09681 -0.05359 0.000001000.00000 158 D84 0.00096 -0.04645 0.000001000.00000 159 D85 -0.08404 0.04706 0.000001000.00000 160 D86 0.02660 0.04879 0.000001000.00000 RFO step: Lambda0=4.109056099D-04 Lambda=-4.80283558D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03834740 RMS(Int)= 0.00111945 Iteration 2 RMS(Cart)= 0.00126227 RMS(Int)= 0.00028704 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00028703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66393 -0.00152 0.00000 -0.01048 -0.01029 2.65364 R2 2.63767 -0.00574 0.00000 -0.00998 -0.00981 2.62786 R3 2.05500 0.00003 0.00000 0.00045 0.00045 2.05546 R4 2.62278 0.00195 0.00000 0.01226 0.01227 2.63505 R5 2.05590 -0.00006 0.00000 -0.00055 -0.00055 2.05535 R6 4.42112 0.00091 0.00000 -0.07613 -0.07622 4.34490 R7 2.86050 -0.00055 0.00000 0.00161 0.00152 2.86202 R8 2.02351 0.01187 0.00000 0.03502 0.03502 2.05852 R9 4.31978 0.00179 0.00000 -0.02835 -0.02838 4.29140 R10 2.86464 -0.00133 0.00000 -0.00218 -0.00210 2.86254 R11 2.02394 0.01172 0.00000 0.03427 0.03427 2.05821 R12 2.63821 -0.00367 0.00000 0.00467 0.00455 2.64277 R13 2.78037 0.00155 0.00000 0.00959 0.00962 2.78999 R14 2.03953 -0.00026 0.00000 0.00022 0.00022 2.03975 R15 2.80111 -0.00029 0.00000 -0.00151 -0.00151 2.79960 R16 2.04387 -0.00089 0.00000 -0.00222 -0.00222 2.04165 R17 2.95260 -0.00113 0.00000 -0.00754 -0.00755 2.94505 R18 2.06307 0.00089 0.00000 0.00260 0.00260 2.06567 R19 2.07492 -0.00064 0.00000 -0.00068 -0.00068 2.07424 R20 2.06407 0.00047 0.00000 0.00192 0.00192 2.06599 R21 2.07706 -0.00037 0.00000 -0.00209 -0.00209 2.07498 R22 2.66154 -0.00177 0.00000 -0.01157 -0.01163 2.64991 R23 2.27828 -0.00717 0.00000 -0.00855 -0.00855 2.26973 R24 2.64842 -0.00192 0.00000 -0.00581 -0.00584 2.64258 R25 2.27977 -0.00773 0.00000 -0.00925 -0.00925 2.27052 A1 2.05620 0.00172 0.00000 0.01034 0.01030 2.06650 A2 2.09140 -0.00071 0.00000 -0.00284 -0.00301 2.08839 A3 2.09985 -0.00078 0.00000 -0.00085 -0.00097 2.09888 A4 2.06918 -0.00050 0.00000 0.00070 0.00058 2.06977 A5 2.08984 -0.00039 0.00000 -0.00243 -0.00242 2.08743 A6 2.09247 0.00096 0.00000 0.00488 0.00489 2.09736 A7 1.63044 0.00003 0.00000 0.00842 0.00824 1.63868 A8 2.08029 -0.00008 0.00000 0.00003 0.00005 2.08034 A9 2.09345 0.00015 0.00000 0.00289 0.00253 2.09598 A10 1.76940 -0.00110 0.00000 -0.02159 -0.02165 1.74775 A11 1.67548 0.00075 0.00000 0.03218 0.03228 1.70776 A12 2.03494 0.00006 0.00000 -0.01050 -0.01034 2.02459 A13 1.69210 -0.00108 0.00000 -0.01737 -0.01762 1.67448 A14 2.07974 -0.00027 0.00000 -0.00368 -0.00375 2.07599 A15 2.07070 0.00132 0.00000 0.01510 0.01528 2.08598 A16 1.73359 -0.00076 0.00000 -0.00463 -0.00470 1.72889 A17 1.68758 0.00105 0.00000 0.02712 0.02735 1.71493 A18 2.04129 -0.00066 0.00000 -0.01333 -0.01343 2.02786 A19 1.84498 0.00022 0.00000 0.01184 0.01148 1.85646 A20 1.69892 -0.00026 0.00000 0.01657 0.01711 1.71603 A21 1.54056 0.00054 0.00000 0.03859 0.03903 1.57959 A22 1.88019 -0.00046 0.00000 -0.00389 -0.00451 1.87568 A23 2.24446 -0.00105 0.00000 -0.03374 -0.03435 2.21011 A24 2.08378 0.00134 0.00000 0.00989 0.00839 2.09217 A25 1.87295 0.00045 0.00000 0.00254 0.00223 1.87518 A26 1.73794 0.00047 0.00000 0.01627 0.01608 1.75402 A27 1.55710 0.00036 0.00000 0.02465 0.02504 1.58214 A28 1.87172 -0.00110 0.00000 -0.00468 -0.00468 1.86704 A29 2.23298 -0.00083 0.00000 -0.02511 -0.02544 2.20753 A30 2.06603 0.00139 0.00000 0.00852 0.00786 2.07389 A31 1.95968 -0.00040 0.00000 0.00484 0.00497 1.96466 A32 1.93050 -0.00016 0.00000 0.00144 0.00133 1.93183 A33 1.87087 0.00032 0.00000 -0.00713 -0.00720 1.86366 A34 1.94059 0.00116 0.00000 0.00872 0.00854 1.94913 A35 1.91628 -0.00095 0.00000 -0.00997 -0.00991 1.90637 A36 1.84079 0.00001 0.00000 0.00102 0.00108 1.84186 A37 1.96913 0.00093 0.00000 0.00420 0.00401 1.97314 A38 1.95555 -0.00076 0.00000 -0.01593 -0.01598 1.93958 A39 1.82835 0.00055 0.00000 0.02055 0.02046 1.84881 A40 1.96545 -0.00062 0.00000 -0.01119 -0.01135 1.95410 A41 1.89058 -0.00029 0.00000 0.00849 0.00837 1.89895 A42 1.84362 0.00025 0.00000 -0.00300 -0.00285 1.84077 A43 1.87244 0.00178 0.00000 0.01188 0.01141 1.88385 A44 2.29936 -0.00370 0.00000 -0.02120 -0.02144 2.27793 A45 2.11063 0.00194 0.00000 0.01100 0.01076 2.12139 A46 1.87675 0.00292 0.00000 0.01222 0.01192 1.88867 A47 2.29088 -0.00439 0.00000 -0.01985 -0.01978 2.27110 A48 2.11556 0.00147 0.00000 0.00767 0.00774 2.12330 A49 1.90008 -0.00298 0.00000 -0.00392 -0.00426 1.89582 D1 0.00366 -0.00015 0.00000 -0.00004 -0.00013 0.00353 D2 -2.86996 -0.00059 0.00000 -0.01385 -0.01384 -2.88380 D3 2.86229 0.00062 0.00000 0.02556 0.02543 2.88772 D4 -0.01133 0.00018 0.00000 0.01176 0.01172 0.00039 D5 1.18719 0.00002 0.00000 -0.00309 -0.00329 1.18389 D6 -0.64640 0.00130 0.00000 0.01705 0.01703 -0.62937 D7 2.91382 0.00094 0.00000 0.03978 0.03974 2.95356 D8 -1.67002 -0.00077 0.00000 -0.02850 -0.02868 -1.69870 D9 2.77958 0.00051 0.00000 -0.00836 -0.00836 2.77122 D10 0.05662 0.00015 0.00000 0.01437 0.01435 0.07097 D11 -1.17990 0.00046 0.00000 0.00386 0.00393 -1.17597 D12 0.64874 -0.00117 0.00000 -0.01318 -0.01316 0.63558 D13 -2.95239 -0.00044 0.00000 -0.02115 -0.02117 -2.97356 D14 1.69331 0.00069 0.00000 0.01653 0.01657 1.70988 D15 -2.76124 -0.00094 0.00000 -0.00050 -0.00052 -2.76176 D16 -0.07918 -0.00022 0.00000 -0.00848 -0.00853 -0.08772 D17 -1.13447 0.00048 0.00000 0.04399 0.04394 -1.09053 D18 -3.06834 0.00101 0.00000 0.03944 0.03965 -3.02868 D19 1.13063 -0.00041 0.00000 0.02378 0.02407 1.15470 D20 0.97200 0.00019 0.00000 0.04221 0.04208 1.01408 D21 -0.96186 0.00073 0.00000 0.03767 0.03779 -0.92407 D22 -3.04608 -0.00069 0.00000 0.02201 0.02221 -3.02387 D23 3.04378 0.00022 0.00000 0.03550 0.03514 3.07893 D24 1.10992 0.00075 0.00000 0.03096 0.03085 1.14077 D25 -0.97430 -0.00066 0.00000 0.01530 0.01527 -0.95903 D26 0.60522 -0.00055 0.00000 -0.02056 -0.02050 0.58472 D27 2.84534 -0.00126 0.00000 -0.04606 -0.04607 2.79927 D28 -1.44757 -0.00102 0.00000 -0.04553 -0.04568 -1.49325 D29 -1.14870 0.00010 0.00000 -0.01748 -0.01720 -1.16590 D30 1.09142 -0.00061 0.00000 -0.04298 -0.04278 1.04865 D31 3.08170 -0.00037 0.00000 -0.04246 -0.04238 3.03932 D32 -2.94126 -0.00018 0.00000 -0.03949 -0.03938 -2.98064 D33 -0.70114 -0.00089 0.00000 -0.06499 -0.06496 -0.76610 D34 1.28914 -0.00065 0.00000 -0.06447 -0.06457 1.22457 D35 0.90470 -0.00058 0.00000 0.03508 0.03498 0.93968 D36 2.85176 -0.00145 0.00000 0.03729 0.03711 2.88887 D37 -1.36034 0.00006 0.00000 0.05175 0.05175 -1.30859 D38 -1.20997 0.00018 0.00000 0.04465 0.04446 -1.16551 D39 0.73708 -0.00069 0.00000 0.04685 0.04659 0.78367 D40 2.80817 0.00082 0.00000 0.06132 0.06123 2.86940 D41 2.99968 0.00077 0.00000 0.05269 0.05256 3.05224 D42 -1.33645 -0.00010 0.00000 0.05489 0.05469 -1.28176 D43 0.73464 0.00142 0.00000 0.06936 0.06933 0.80397 D44 -0.62182 0.00207 0.00000 0.00914 0.00910 -0.61272 D45 -2.80082 0.00097 0.00000 -0.00699 -0.00693 -2.80775 D46 1.48401 0.00086 0.00000 -0.00499 -0.00490 1.47912 D47 1.18318 0.00024 0.00000 -0.01538 -0.01564 1.16754 D48 -0.99581 -0.00086 0.00000 -0.03151 -0.03168 -1.02749 D49 -2.99417 -0.00097 0.00000 -0.02951 -0.02964 -3.02381 D50 2.97171 0.00085 0.00000 0.00967 0.00950 2.98121 D51 0.79271 -0.00025 0.00000 -0.00647 -0.00653 0.78618 D52 -1.20564 -0.00036 0.00000 -0.00446 -0.00450 -1.21014 D53 0.12335 -0.00075 0.00000 -0.04245 -0.04291 0.08043 D54 -1.73041 -0.00101 0.00000 -0.05988 -0.06001 -1.79041 D55 1.92089 -0.00028 0.00000 -0.01920 -0.01998 1.90091 D56 1.92545 -0.00112 0.00000 -0.02078 -0.02097 1.90449 D57 0.07170 -0.00139 0.00000 -0.03821 -0.03806 0.03364 D58 -2.56018 -0.00065 0.00000 0.00247 0.00196 -2.55822 D59 -1.63285 -0.00121 0.00000 -0.09014 -0.08937 -1.72221 D60 2.79659 -0.00148 0.00000 -0.10758 -0.10646 2.69013 D61 0.16470 -0.00074 0.00000 -0.06689 -0.06643 0.09827 D62 1.73054 0.00108 0.00000 0.07270 0.07250 1.80304 D63 -1.45349 0.00177 0.00000 0.12088 0.12021 -1.33328 D64 -0.17422 0.00106 0.00000 0.05455 0.05466 -0.11956 D65 2.92494 0.00175 0.00000 0.10273 0.10237 3.02731 D66 -2.94426 0.00176 0.00000 0.12828 0.12931 -2.81495 D67 0.15490 0.00245 0.00000 0.17646 0.17702 0.33193 D68 -1.89212 0.00067 0.00000 -0.00039 0.00027 -1.89185 D69 1.25209 -0.00045 0.00000 -0.01975 -0.01929 1.23280 D70 0.05590 0.00102 0.00000 0.00747 0.00771 0.06361 D71 -3.08308 -0.00010 0.00000 -0.01189 -0.01185 -3.09492 D72 2.74485 -0.00030 0.00000 -0.03968 -0.03972 2.70513 D73 -0.39413 -0.00142 0.00000 -0.05905 -0.05928 -0.45340 D74 0.01143 -0.00057 0.00000 0.00822 0.00818 0.01961 D75 -2.22353 0.00022 0.00000 0.03628 0.03630 -2.18723 D76 2.02724 0.00046 0.00000 0.04106 0.04112 2.06836 D77 2.18485 -0.00020 0.00000 0.02042 0.02038 2.20524 D78 -0.05010 0.00059 0.00000 0.04848 0.04850 -0.00161 D79 -2.08252 0.00083 0.00000 0.05327 0.05332 -2.02920 D80 -2.06799 -0.00007 0.00000 0.02076 0.02066 -2.04733 D81 1.98024 0.00071 0.00000 0.04882 0.04877 2.02901 D82 -0.05218 0.00095 0.00000 0.05360 0.05360 0.00142 D83 0.21095 -0.00085 0.00000 -0.05064 -0.05050 0.16045 D84 -2.89374 -0.00128 0.00000 -0.09160 -0.09212 -2.98586 D85 -0.16720 -0.00008 0.00000 0.02748 0.02725 -0.13995 D86 2.97210 0.00089 0.00000 0.04445 0.04476 3.01686 Item Value Threshold Converged? Maximum Force 0.011867 0.000450 NO RMS Force 0.001957 0.000300 NO Maximum Displacement 0.248256 0.001800 NO RMS Displacement 0.038540 0.001200 NO Predicted change in Energy=-2.706463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699725 2.398399 0.728729 2 6 0 0.731064 2.412670 -0.675094 3 6 0 -0.131491 1.481230 1.362492 4 6 0 -0.074497 1.511020 -1.369701 5 6 0 1.098665 -0.338900 0.684063 6 6 0 1.041027 -0.354879 -0.713150 7 6 0 -1.444826 1.176264 -0.817680 8 1 0 0.051038 1.397868 -2.445669 9 6 0 -1.470671 1.144842 0.740241 10 1 0 -1.816187 0.241915 -1.246584 11 1 0 -2.129558 1.956235 -1.174896 12 1 0 -1.856326 0.196443 1.123721 13 1 0 -2.170378 1.911662 1.098110 14 1 0 -0.051035 1.322887 2.437240 15 6 0 0.198909 -1.400636 1.176922 16 1 0 1.930568 -0.014735 1.290640 17 6 0 0.063981 -1.401450 -1.093765 18 1 0 1.849492 -0.125356 -1.392090 19 8 0 -0.496041 -1.922972 0.076661 20 1 0 1.476931 2.912607 1.289651 21 1 0 1.532864 2.937759 -1.189262 22 8 0 -0.269991 -1.790584 -2.180346 23 8 0 0.015397 -1.813575 2.289767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404246 0.000000 3 C 1.390602 2.400695 0.000000 4 C 2.406298 1.394410 2.732950 0.000000 5 C 2.766578 3.090886 2.299222 3.002742 0.000000 6 C 3.126666 2.785112 3.009050 2.270909 1.398493 7 C 2.912747 2.506696 2.563397 1.514790 3.319684 8 H 3.390968 2.151091 3.813444 1.089160 3.729492 9 C 2.506423 2.908298 1.514515 2.556412 2.967513 10 H 3.857733 3.395183 3.343858 2.158534 3.544166 11 H 3.438625 2.939607 3.264390 2.111739 4.375477 12 H 3.396767 3.852529 2.163965 3.334693 3.035105 13 H 2.934424 3.437096 2.100531 3.262411 3.990377 14 H 2.153920 3.389089 1.089324 3.811658 2.675252 15 C 3.858026 4.272524 2.906674 3.877858 1.476400 16 H 2.766574 3.345925 2.548560 3.664099 1.079388 17 C 4.261984 3.894585 3.792262 2.928787 2.315223 18 H 3.491300 2.864706 3.754082 2.525858 2.218051 19 O 4.530926 4.568228 3.657164 3.749928 2.328370 20 H 1.087701 2.160204 2.154337 3.382829 3.328982 21 H 2.159565 1.087644 3.376833 2.156791 3.799259 22 O 5.191401 4.575504 4.824484 3.405283 3.490766 23 O 4.543772 5.211883 3.425953 4.944968 2.434424 6 7 8 9 10 6 C 0.000000 7 C 2.921436 0.000000 8 H 2.655903 2.221951 0.000000 9 C 3.266517 1.558452 3.539724 0.000000 10 H 2.967219 1.093104 2.502112 2.209556 0.000000 11 H 3.950578 1.097642 2.584886 2.181798 1.744200 12 H 3.474580 2.213237 4.221611 1.093273 2.371081 13 H 4.327932 2.176577 4.213911 1.098032 2.900190 14 H 3.732620 3.543819 4.884551 2.219655 4.225497 15 C 2.318436 3.649755 4.580028 3.075329 3.554149 16 H 2.218593 4.154127 4.414531 3.635379 4.532279 17 C 1.481484 2.999555 3.108696 3.493185 2.501807 18 H 1.080396 3.588410 2.581603 4.145325 3.686904 19 O 2.333516 3.362335 4.205879 3.286597 2.860157 20 H 3.857161 3.999049 4.275538 3.480690 4.940619 21 H 3.363041 3.479593 2.479037 3.994841 4.299651 22 O 2.435709 3.469767 3.215538 4.311402 2.719133 23 O 3.492452 4.552758 5.721799 3.655360 4.481687 11 12 13 14 15 11 H 0.000000 12 H 2.907776 0.000000 13 H 2.273810 1.743921 0.000000 14 H 4.215319 2.500657 2.575177 0.000000 15 C 4.713957 2.603360 4.073212 3.011387 0.000000 16 H 5.142783 3.796449 4.534956 2.651542 2.220877 17 C 4.011514 3.340372 4.557784 4.461304 2.274693 18 H 4.495890 4.490650 5.148776 4.513665 3.309167 19 O 4.391243 2.727385 4.307108 4.038064 1.402271 20 H 4.471623 4.302986 3.787010 2.485729 4.500013 21 H 3.791692 4.934704 4.472018 4.274115 5.118587 22 O 4.302042 4.169123 5.297771 5.573485 3.412210 23 O 5.551233 2.983820 4.480519 3.140630 1.201090 16 17 18 19 20 16 H 0.000000 17 C 3.330542 0.000000 18 H 2.686233 2.214827 0.000000 19 O 3.317158 1.398395 3.300026 0.000000 20 H 2.962283 5.127201 4.069368 5.361603 0.000000 21 H 3.876249 4.582081 3.086108 5.417169 2.479672 22 O 4.477035 1.201508 2.808298 2.272159 6.100215 23 O 2.811042 3.408884 4.446353 2.274065 5.047089 21 22 23 21 H 0.000000 22 O 5.156525 0.000000 23 O 6.081243 4.479272 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284019 0.870995 -0.636309 2 6 0 -2.365730 -0.524773 -0.766928 3 6 0 -1.325499 1.400110 0.221040 4 6 0 -1.486482 -1.316599 -0.029152 5 6 0 0.441851 0.727692 -1.086916 6 6 0 0.391979 -0.669282 -1.128876 7 6 0 -1.105602 -0.880491 1.370609 8 1 0 -1.426671 -2.384886 -0.232755 9 6 0 -0.999489 0.668406 1.506374 10 1 0 -0.187415 -1.377960 1.693617 11 1 0 -1.891556 -1.249215 2.042277 12 1 0 -0.028289 0.978665 1.901034 13 1 0 -1.737960 1.010461 2.243485 14 1 0 -1.117248 2.469321 0.214203 15 6 0 1.539045 1.104773 -0.173827 16 1 0 0.134778 1.406818 -1.867668 17 6 0 1.433480 -1.167314 -0.200417 18 1 0 0.118426 -1.277050 -1.979194 19 8 0 2.018462 -0.065629 0.431718 20 1 0 -2.782271 1.509556 -1.362311 21 1 0 -2.926519 -0.955093 -1.593555 22 8 0 1.775195 -2.291988 0.048503 23 8 0 2.007282 2.181152 0.080688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1974545 0.8558333 0.6601792 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1514958706 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 0.017928 -0.004264 -0.015963 Ang= 2.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678898000 A.U. after 14 cycles NFock= 14 Conv=0.44D-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 0.000958476 0.000237279 -0.001554843 2 6 -0.000450820 -0.000802528 -0.000106793 3 6 -0.000608840 -0.001203750 0.001446098 4 6 0.000449072 0.000961653 -0.000345519 5 6 -0.001248332 0.001453066 -0.000216423 6 6 -0.000365779 0.000706841 -0.000073191 7 6 0.000350008 -0.000881600 0.000266051 8 1 -0.000337148 0.000262438 0.001134856 9 6 -0.000131962 0.001034903 0.000187998 10 1 -0.000228245 0.000032218 -0.000112991 11 1 0.000192785 0.000130413 -0.000047758 12 1 0.000474736 -0.000560549 -0.000339559 13 1 -0.000327423 -0.000448573 0.000421658 14 1 0.000136737 0.000941156 -0.001159330 15 6 0.000426871 0.000353633 -0.000619803 16 1 0.000825586 -0.001847745 0.000030100 17 6 0.001229060 -0.000025953 0.000443861 18 1 0.000158112 0.000523884 0.000350623 19 8 0.000679192 -0.000675010 -0.000067787 20 1 -0.000016630 0.000026134 -0.000001580 21 1 0.000000529 0.000081460 0.000016573 22 8 -0.000825738 -0.000467568 -0.001086993 23 8 -0.001340246 0.000168196 0.001434755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001847745 RMS 0.000708675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001475225 RMS 0.000347044 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03131 0.00230 0.00335 0.00886 0.01352 Eigenvalues --- 0.01403 0.01542 0.01857 0.01992 0.02617 Eigenvalues --- 0.02644 0.02817 0.03039 0.03563 0.03679 Eigenvalues --- 0.03807 0.03937 0.04045 0.04083 0.04245 Eigenvalues --- 0.04413 0.04630 0.05671 0.05808 0.06975 Eigenvalues --- 0.07126 0.07269 0.07766 0.07945 0.08286 Eigenvalues --- 0.10475 0.10597 0.10820 0.10855 0.11557 Eigenvalues --- 0.12238 0.16068 0.16215 0.17966 0.21034 Eigenvalues --- 0.21167 0.22060 0.23471 0.23922 0.24686 Eigenvalues --- 0.25277 0.27261 0.28280 0.28469 0.28963 Eigenvalues --- 0.28981 0.29229 0.29404 0.29448 0.30180 Eigenvalues --- 0.30555 0.32201 0.34722 0.34781 0.37191 Eigenvalues --- 0.74358 0.77384 1.027391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D60 D58 D12 1 0.58599 0.57281 0.14537 -0.13942 -0.12343 D44 D6 D26 D15 D67 1 0.12213 0.12040 -0.11625 -0.11129 -0.11060 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.29111 0.04001 -0.00037 -0.03131 2 R2 -0.05439 -0.08800 -0.00079 0.00230 3 R3 -0.00254 0.00200 0.00174 0.00335 4 R4 -0.05033 -0.07531 0.00117 0.00886 5 R5 -0.00256 0.00152 0.00065 0.01352 6 R6 -0.28469 0.57281 0.00041 0.01403 7 R7 -0.02422 -0.00517 0.00059 0.01542 8 R8 -0.16836 0.04585 0.00022 0.01857 9 R9 -0.29770 0.58599 0.00007 0.01992 10 R10 -0.02621 -0.01092 -0.00010 0.02617 11 R11 -0.16844 0.04487 -0.00010 0.02644 12 R12 0.08453 -0.08926 -0.00005 0.02817 13 R13 -0.01529 -0.00609 0.00007 0.03039 14 R14 -0.01936 -0.00209 0.00034 0.03563 15 R15 -0.01250 -0.00760 -0.00017 0.03679 16 R16 -0.01889 -0.00225 -0.00023 0.03807 17 R17 0.02436 0.01039 0.00035 0.03937 18 R18 -0.01281 0.00290 0.00005 0.04045 19 R19 -0.01000 0.00260 -0.00020 0.04083 20 R20 -0.01273 0.00278 0.00004 0.04245 21 R21 -0.00982 0.00228 -0.00003 0.04413 22 R22 -0.09729 0.01512 -0.00070 0.04630 23 R23 -0.04992 0.00513 0.00015 0.05671 24 R24 -0.09873 0.01162 -0.00023 0.05808 25 R25 -0.04972 0.00595 -0.00003 0.06975 26 A1 -0.02396 0.03120 0.00001 0.07126 27 A2 0.01008 -0.01864 0.00028 0.07269 28 A3 -0.00656 -0.00964 -0.00006 0.07766 29 A4 -0.02078 0.02615 0.00039 0.07945 30 A5 0.00852 -0.01714 0.00002 0.08286 31 A6 -0.00768 -0.00568 -0.00020 0.10475 32 A7 -0.06080 -0.02961 -0.00026 0.10597 33 A8 0.00945 0.02186 0.00000 0.10820 34 A9 -0.10752 0.02957 -0.00009 0.10855 35 A10 0.01283 -0.06365 -0.00074 0.11557 36 A11 -0.01893 -0.03025 0.00011 0.12238 37 A12 0.12442 0.00160 0.00045 0.16068 38 A13 -0.05141 -0.03273 0.00083 0.16215 39 A14 0.00853 0.02453 -0.00031 0.17966 40 A15 -0.10950 0.02824 0.00013 0.21034 41 A16 0.00823 -0.06742 0.00050 0.21167 42 A17 -0.01511 -0.02810 0.00030 0.22060 43 A18 0.12653 0.00548 0.00076 0.23471 44 A19 0.02410 -0.01849 -0.00066 0.23922 45 A20 -0.06487 -0.05059 0.00060 0.24686 46 A21 -0.07398 -0.06287 -0.00044 0.25277 47 A22 -0.03388 0.01869 0.00057 0.27261 48 A23 0.06604 0.01494 -0.00149 0.28280 49 A24 0.02448 0.03160 0.00014 0.28469 50 A25 0.02868 -0.01950 -0.00020 0.28963 51 A26 -0.05056 -0.04276 0.00010 0.28981 52 A27 -0.07863 -0.06005 -0.00035 0.29229 53 A28 -0.03580 0.01872 0.00025 0.29404 54 A29 0.06893 0.01900 0.00011 0.29448 55 A30 0.02363 0.03029 0.00074 0.30180 56 A31 0.02289 0.01722 0.00004 0.30555 57 A32 -0.07568 0.00877 -0.00059 0.32201 58 A33 0.05382 -0.01884 -0.00009 0.34722 59 A34 0.05124 0.00376 -0.00008 0.34781 60 A35 -0.04681 -0.01461 -0.00032 0.37191 61 A36 -0.00731 0.00096 0.00010 0.74358 62 A37 0.02743 0.01715 0.00199 0.77384 63 A38 -0.07445 0.00861 -0.00074 1.02739 64 A39 0.04868 -0.01678 0.000001000.00000 65 A40 0.05129 0.00101 0.000001000.00000 66 A41 -0.04805 -0.01270 0.000001000.00000 67 A42 -0.00751 -0.00035 0.000001000.00000 68 A43 0.01012 -0.00986 0.000001000.00000 69 A44 -0.19558 0.02023 0.000001000.00000 70 A45 0.18486 -0.01033 0.000001000.00000 71 A46 0.01212 -0.00921 0.000001000.00000 72 A47 -0.19806 0.01857 0.000001000.00000 73 A48 0.18397 -0.00935 0.000001000.00000 74 A49 0.03238 -0.00995 0.000001000.00000 75 D1 0.00125 0.00177 0.000001000.00000 76 D2 0.08927 -0.01197 0.000001000.00000 77 D3 -0.08745 0.01292 0.000001000.00000 78 D4 0.00057 -0.00081 0.000001000.00000 79 D5 0.01045 0.03331 0.000001000.00000 80 D6 0.02956 0.12040 0.000001000.00000 81 D7 -0.06850 -0.01451 0.000001000.00000 82 D8 0.09719 0.02340 0.000001000.00000 83 D9 0.11631 0.11049 0.000001000.00000 84 D10 0.01824 -0.02442 0.000001000.00000 85 D11 -0.00879 -0.03114 0.000001000.00000 86 D12 -0.02769 -0.12343 0.000001000.00000 87 D13 0.06604 0.01492 0.000001000.00000 88 D14 -0.09491 -0.01901 0.000001000.00000 89 D15 -0.11382 -0.11129 0.000001000.00000 90 D16 -0.02008 0.02706 0.000001000.00000 91 D17 -0.05634 0.00071 0.000001000.00000 92 D18 -0.00230 0.00434 0.000001000.00000 93 D19 -0.00803 -0.01192 0.000001000.00000 94 D20 -0.05929 0.00418 0.000001000.00000 95 D21 -0.00525 0.00781 0.000001000.00000 96 D22 -0.01098 -0.00845 0.000001000.00000 97 D23 0.06895 -0.01863 0.000001000.00000 98 D24 0.12299 -0.01500 0.000001000.00000 99 D25 0.11726 -0.03126 0.000001000.00000 100 D26 -0.01443 -0.11625 0.000001000.00000 101 D27 0.01566 -0.09406 0.000001000.00000 102 D28 -0.00248 -0.09953 0.000001000.00000 103 D29 0.04694 -0.04929 0.000001000.00000 104 D30 0.07703 -0.02709 0.000001000.00000 105 D31 0.05889 -0.03257 0.000001000.00000 106 D32 0.02372 0.01995 0.000001000.00000 107 D33 0.05382 0.04214 0.000001000.00000 108 D34 0.03567 0.03667 0.000001000.00000 109 D35 0.02214 -0.02496 0.000001000.00000 110 D36 -0.02865 -0.02834 0.000001000.00000 111 D37 -0.02767 -0.01554 0.000001000.00000 112 D38 0.02422 -0.02776 0.000001000.00000 113 D39 -0.02657 -0.03115 0.000001000.00000 114 D40 -0.02559 -0.01835 0.000001000.00000 115 D41 -0.10593 -0.00928 0.000001000.00000 116 D42 -0.15672 -0.01266 0.000001000.00000 117 D43 -0.15574 0.00014 0.000001000.00000 118 D44 0.00790 0.12213 0.000001000.00000 119 D45 -0.01819 0.09710 0.000001000.00000 120 D46 -0.00122 0.10195 0.000001000.00000 121 D47 -0.04526 0.05009 0.000001000.00000 122 D48 -0.07135 0.02506 0.000001000.00000 123 D49 -0.05438 0.02991 0.000001000.00000 124 D50 -0.02195 -0.01749 0.000001000.00000 125 D51 -0.04804 -0.04252 0.000001000.00000 126 D52 -0.03107 -0.03767 0.000001000.00000 127 D53 0.02387 0.00477 0.000001000.00000 128 D54 0.08409 0.05320 0.000001000.00000 129 D55 -0.02238 -0.08270 0.000001000.00000 130 D56 -0.05195 -0.05195 0.000001000.00000 131 D57 0.00827 -0.00352 0.000001000.00000 132 D58 -0.09820 -0.13942 0.000001000.00000 133 D59 0.07099 0.09694 0.000001000.00000 134 D60 0.13122 0.14537 0.000001000.00000 135 D61 0.02474 0.00947 0.000001000.00000 136 D62 -0.06562 -0.00312 0.000001000.00000 137 D63 0.06723 -0.01347 0.000001000.00000 138 D64 -0.05729 0.03151 0.000001000.00000 139 D65 0.07556 0.02115 0.000001000.00000 140 D66 -0.18562 -0.10025 0.000001000.00000 141 D67 -0.05278 -0.11060 0.000001000.00000 142 D68 0.04313 0.00748 0.000001000.00000 143 D69 -0.09080 0.00752 0.000001000.00000 144 D70 0.04250 -0.02509 0.000001000.00000 145 D71 -0.09142 -0.02505 0.000001000.00000 146 D72 0.15819 0.09467 0.000001000.00000 147 D73 0.02427 0.09471 0.000001000.00000 148 D74 0.00561 -0.00316 0.000001000.00000 149 D75 0.04201 -0.02967 0.000001000.00000 150 D76 0.05120 -0.02200 0.000001000.00000 151 D77 -0.03709 0.02494 0.000001000.00000 152 D78 -0.00069 -0.00157 0.000001000.00000 153 D79 0.00850 0.00611 0.000001000.00000 154 D80 -0.04485 0.01932 0.000001000.00000 155 D81 -0.00846 -0.00719 0.000001000.00000 156 D82 0.00073 0.00048 0.000001000.00000 157 D83 0.09044 -0.05010 0.000001000.00000 158 D84 -0.02939 -0.04075 0.000001000.00000 159 D85 -0.08410 0.04704 0.000001000.00000 160 D86 0.04047 0.04668 0.000001000.00000 RFO step: Lambda0=4.343810232D-06 Lambda=-1.12581478D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05100427 RMS(Int)= 0.00122803 Iteration 2 RMS(Cart)= 0.00159816 RMS(Int)= 0.00027626 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00027626 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65364 -0.00068 0.00000 -0.00108 -0.00087 2.65277 R2 2.62786 0.00100 0.00000 0.00765 0.00769 2.63554 R3 2.05546 0.00000 0.00000 -0.00024 -0.00024 2.05521 R4 2.63505 -0.00097 0.00000 -0.01486 -0.01469 2.62036 R5 2.05535 0.00003 0.00000 0.00044 0.00044 2.05579 R6 4.34490 -0.00044 0.00000 -0.00659 -0.00669 4.33821 R7 2.86202 -0.00026 0.00000 -0.00082 -0.00088 2.86114 R8 2.05852 -0.00127 0.00000 -0.01157 -0.01157 2.04695 R9 4.29140 -0.00004 0.00000 0.04682 0.04686 4.33825 R10 2.86254 -0.00002 0.00000 -0.00098 -0.00100 2.86154 R11 2.05821 -0.00119 0.00000 -0.01060 -0.01060 2.04762 R12 2.64277 -0.00001 0.00000 -0.00188 -0.00223 2.64053 R13 2.78999 0.00028 0.00000 0.00805 0.00784 2.79783 R14 2.03975 0.00010 0.00000 0.00204 0.00204 2.04179 R15 2.79960 0.00028 0.00000 -0.00143 -0.00138 2.79822 R16 2.04165 0.00001 0.00000 0.00000 0.00000 2.04165 R17 2.94505 -0.00009 0.00000 0.00052 0.00041 2.94546 R18 2.06567 0.00009 0.00000 0.00095 0.00095 2.06661 R19 2.07424 -0.00001 0.00000 0.00090 0.00090 2.07514 R20 2.06599 0.00020 0.00000 0.00141 0.00141 2.06739 R21 2.07498 0.00003 0.00000 -0.00029 -0.00029 2.07468 R22 2.64991 0.00016 0.00000 -0.00327 -0.00314 2.64677 R23 2.26973 0.00148 0.00000 0.00556 0.00556 2.27529 R24 2.64258 0.00033 0.00000 0.00480 0.00507 2.64766 R25 2.27052 0.00136 0.00000 0.00455 0.00455 2.27507 A1 2.06650 -0.00009 0.00000 0.00157 0.00128 2.06778 A2 2.08839 0.00006 0.00000 0.00180 0.00191 2.09029 A3 2.09888 0.00006 0.00000 -0.00223 -0.00210 2.09678 A4 2.06977 0.00014 0.00000 0.00035 0.00019 2.06996 A5 2.08743 -0.00010 0.00000 0.00067 0.00070 2.08812 A6 2.09736 -0.00002 0.00000 0.00069 0.00077 2.09813 A7 1.63868 0.00012 0.00000 0.01548 0.01522 1.65390 A8 2.08034 0.00004 0.00000 0.00858 0.00874 2.08909 A9 2.09598 -0.00006 0.00000 -0.01492 -0.01493 2.08105 A10 1.74775 -0.00022 0.00000 -0.02606 -0.02625 1.72149 A11 1.70776 0.00001 0.00000 0.00940 0.00996 1.71772 A12 2.02459 0.00005 0.00000 0.00640 0.00632 2.03091 A13 1.67448 0.00022 0.00000 -0.01755 -0.01788 1.65660 A14 2.07599 0.00034 0.00000 0.00994 0.01000 2.08599 A15 2.08598 -0.00022 0.00000 -0.00646 -0.00650 2.07948 A16 1.72889 -0.00048 0.00000 -0.00030 -0.00038 1.72852 A17 1.71493 0.00015 0.00000 0.00105 0.00139 1.71632 A18 2.02786 -0.00007 0.00000 0.00424 0.00408 2.03194 A19 1.85646 -0.00012 0.00000 0.00831 0.00731 1.86377 A20 1.71603 -0.00036 0.00000 0.00287 0.00349 1.71953 A21 1.57959 0.00044 0.00000 0.01970 0.02012 1.59971 A22 1.87568 0.00039 0.00000 -0.00075 -0.00105 1.87463 A23 2.21011 -0.00019 0.00000 0.00093 0.00065 2.21076 A24 2.09217 -0.00023 0.00000 -0.01655 -0.01658 2.07559 A25 1.87518 0.00002 0.00000 -0.00630 -0.00727 1.86792 A26 1.75402 0.00014 0.00000 -0.01569 -0.01496 1.73907 A27 1.58214 0.00007 0.00000 0.00308 0.00340 1.58555 A28 1.86704 -0.00006 0.00000 0.00607 0.00583 1.87288 A29 2.20753 -0.00015 0.00000 -0.00164 -0.00158 2.20595 A30 2.07389 0.00009 0.00000 0.00509 0.00510 2.07899 A31 1.96466 0.00005 0.00000 0.00420 0.00415 1.96880 A32 1.93183 0.00003 0.00000 0.00357 0.00355 1.93538 A33 1.86366 -0.00013 0.00000 -0.00812 -0.00807 1.85559 A34 1.94913 0.00012 0.00000 0.00009 -0.00009 1.94903 A35 1.90637 -0.00008 0.00000 0.00035 0.00056 1.90693 A36 1.84186 -0.00001 0.00000 -0.00089 -0.00089 1.84097 A37 1.97314 -0.00019 0.00000 -0.00425 -0.00442 1.96872 A38 1.93958 -0.00007 0.00000 -0.00877 -0.00880 1.93078 A39 1.84881 0.00018 0.00000 0.01424 0.01419 1.86300 A40 1.95410 0.00004 0.00000 -0.00837 -0.00870 1.94540 A41 1.89895 0.00009 0.00000 0.01190 0.01214 1.91108 A42 1.84077 -0.00002 0.00000 -0.00256 -0.00249 1.83829 A43 1.88385 -0.00043 0.00000 0.00057 -0.00019 1.88366 A44 2.27793 0.00054 0.00000 0.00392 0.00425 2.28217 A45 2.12139 -0.00011 0.00000 -0.00456 -0.00424 2.11716 A46 1.88867 -0.00024 0.00000 -0.00446 -0.00479 1.88387 A47 2.27110 0.00053 0.00000 0.01113 0.01129 2.28239 A48 2.12330 -0.00030 0.00000 -0.00672 -0.00657 2.11673 A49 1.89582 0.00040 0.00000 0.00683 0.00654 1.90236 D1 0.00353 -0.00005 0.00000 0.00254 0.00256 0.00609 D2 -2.88380 -0.00012 0.00000 -0.00506 -0.00490 -2.88871 D3 2.88772 0.00007 0.00000 0.00707 0.00696 2.89468 D4 0.00039 0.00000 0.00000 -0.00053 -0.00051 -0.00012 D5 1.18389 0.00005 0.00000 -0.00230 -0.00265 1.18125 D6 -0.62937 0.00022 0.00000 0.01708 0.01706 -0.61232 D7 2.95356 0.00012 0.00000 0.01529 0.01514 2.96870 D8 -1.69870 -0.00007 0.00000 -0.00748 -0.00767 -1.70637 D9 2.77122 0.00010 0.00000 0.01190 0.01203 2.78325 D10 0.07097 0.00001 0.00000 0.01011 0.01011 0.08108 D11 -1.17597 0.00014 0.00000 -0.00903 -0.00855 -1.18452 D12 0.63558 -0.00020 0.00000 -0.01741 -0.01736 0.61822 D13 -2.97356 -0.00011 0.00000 0.00188 0.00196 -2.97160 D14 1.70988 0.00020 0.00000 -0.00139 -0.00105 1.70882 D15 -2.76176 -0.00014 0.00000 -0.00976 -0.00987 -2.77163 D16 -0.08772 -0.00005 0.00000 0.00952 0.00946 -0.07826 D17 -1.09053 0.00038 0.00000 0.06601 0.06619 -1.02434 D18 -3.02868 0.00013 0.00000 0.06352 0.06401 -2.96467 D19 1.15470 0.00032 0.00000 0.07661 0.07683 1.23153 D20 1.01408 0.00041 0.00000 0.07390 0.07392 1.08800 D21 -0.92407 0.00016 0.00000 0.07140 0.07174 -0.85233 D22 -3.02387 0.00034 0.00000 0.08449 0.08456 -2.93931 D23 3.07893 0.00042 0.00000 0.07662 0.07655 -3.12771 D24 1.14077 0.00016 0.00000 0.07412 0.07436 1.21514 D25 -0.95903 0.00035 0.00000 0.08721 0.08719 -0.87184 D26 0.58472 -0.00025 0.00000 -0.02377 -0.02364 0.56108 D27 2.79927 -0.00041 0.00000 -0.04570 -0.04582 2.75344 D28 -1.49325 -0.00037 0.00000 -0.04512 -0.04529 -1.53854 D29 -1.16590 -0.00027 0.00000 -0.02882 -0.02812 -1.19402 D30 1.04865 -0.00043 0.00000 -0.05076 -0.05030 0.99835 D31 3.03932 -0.00039 0.00000 -0.05018 -0.04977 2.98955 D32 -2.98064 -0.00018 0.00000 -0.02737 -0.02706 -3.00770 D33 -0.76610 -0.00034 0.00000 -0.04930 -0.04924 -0.81534 D34 1.22457 -0.00030 0.00000 -0.04872 -0.04871 1.17586 D35 0.93968 0.00022 0.00000 0.06789 0.06779 1.00747 D36 2.88887 0.00022 0.00000 0.06604 0.06584 2.95471 D37 -1.30859 0.00034 0.00000 0.07008 0.07004 -1.23855 D38 -1.16551 -0.00008 0.00000 0.06199 0.06185 -1.10366 D39 0.78367 -0.00008 0.00000 0.06015 0.05991 0.84358 D40 2.86940 0.00004 0.00000 0.06418 0.06410 2.93351 D41 3.05224 0.00007 0.00000 0.05738 0.05732 3.10957 D42 -1.28176 0.00007 0.00000 0.05553 0.05538 -1.22638 D43 0.80397 0.00020 0.00000 0.05956 0.05957 0.86355 D44 -0.61272 0.00020 0.00000 0.00896 0.00888 -0.60384 D45 -2.80775 -0.00003 0.00000 0.00283 0.00300 -2.80475 D46 1.47912 0.00004 0.00000 0.00656 0.00673 1.48584 D47 1.16754 0.00026 0.00000 -0.00908 -0.00965 1.15789 D48 -1.02749 0.00004 0.00000 -0.01521 -0.01554 -1.04303 D49 -3.02381 0.00011 0.00000 -0.01148 -0.01181 -3.03562 D50 2.98121 0.00015 0.00000 -0.00681 -0.00709 2.97412 D51 0.78618 -0.00007 0.00000 -0.01294 -0.01297 0.77320 D52 -1.21014 0.00000 0.00000 -0.00921 -0.00925 -1.21939 D53 0.08043 -0.00006 0.00000 -0.06891 -0.06881 0.01163 D54 -1.79041 -0.00021 0.00000 -0.05115 -0.05138 -1.84179 D55 1.90091 -0.00002 0.00000 -0.07092 -0.07115 1.82977 D56 1.90449 -0.00036 0.00000 -0.06267 -0.06236 1.84212 D57 0.03364 -0.00050 0.00000 -0.04491 -0.04493 -0.01129 D58 -2.55822 -0.00032 0.00000 -0.06467 -0.06470 -2.62292 D59 -1.72221 -0.00046 0.00000 -0.10258 -0.10228 -1.82450 D60 2.69013 -0.00061 0.00000 -0.08482 -0.08485 2.60527 D61 0.09827 -0.00042 0.00000 -0.10458 -0.10462 -0.00636 D62 1.80304 0.00043 0.00000 0.07056 0.06972 1.87276 D63 -1.33328 0.00047 0.00000 0.08651 0.08587 -1.24741 D64 -0.11956 0.00059 0.00000 0.06065 0.06072 -0.05884 D65 3.02731 0.00062 0.00000 0.07659 0.07687 3.10418 D66 -2.81495 0.00068 0.00000 0.09199 0.09176 -2.72318 D67 0.33193 0.00072 0.00000 0.10794 0.10792 0.43984 D68 -1.89185 0.00021 0.00000 0.02545 0.02621 -1.86565 D69 1.23280 -0.00005 0.00000 0.02137 0.02202 1.25482 D70 0.06361 0.00027 0.00000 0.01417 0.01408 0.07769 D71 -3.09492 0.00001 0.00000 0.01009 0.00989 -3.08503 D72 2.70513 0.00002 0.00000 0.02960 0.02963 2.73477 D73 -0.45340 -0.00024 0.00000 0.02553 0.02545 -0.42795 D74 0.01961 -0.00018 0.00000 0.00737 0.00744 0.02705 D75 -2.18723 0.00004 0.00000 0.02968 0.02984 -2.15739 D76 2.06836 -0.00001 0.00000 0.03030 0.03050 2.09886 D77 2.20524 -0.00001 0.00000 0.01549 0.01538 2.22062 D78 -0.00161 0.00022 0.00000 0.03779 0.03778 0.03617 D79 -2.02920 0.00016 0.00000 0.03842 0.03844 -1.99076 D80 -2.04733 0.00001 0.00000 0.01467 0.01458 -2.03276 D81 2.02901 0.00023 0.00000 0.03697 0.03698 2.06599 D82 0.00142 0.00018 0.00000 0.03760 0.03763 0.03905 D83 0.16045 -0.00040 0.00000 -0.05124 -0.05158 0.10886 D84 -2.98586 -0.00043 0.00000 -0.06544 -0.06587 -3.05173 D85 -0.13995 0.00006 0.00000 0.02372 0.02411 -0.11584 D86 3.01686 0.00028 0.00000 0.02718 0.02761 3.04447 Item Value Threshold Converged? Maximum Force 0.001475 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.341193 0.001800 NO RMS Displacement 0.051089 0.001200 NO Predicted change in Energy=-6.868135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717741 2.412764 0.699961 2 6 0 0.720589 2.410253 -0.703822 3 6 0 -0.105529 1.504345 1.364867 4 6 0 -0.099769 1.510754 -1.367650 5 6 0 1.076069 -0.347384 0.697719 6 6 0 1.067227 -0.349900 -0.699562 7 6 0 -1.453541 1.164641 -0.784134 8 1 0 0.009167 1.388351 -2.438741 9 6 0 -1.451267 1.140177 0.774344 10 1 0 -1.830157 0.226905 -1.202205 11 1 0 -2.147530 1.940786 -1.133183 12 1 0 -1.792936 0.175103 1.160049 13 1 0 -2.172532 1.875983 1.153418 14 1 0 -0.001192 1.381593 2.436020 15 6 0 0.125032 -1.388674 1.148576 16 1 0 1.906911 -0.086348 1.337226 17 6 0 0.121782 -1.404211 -1.132226 18 1 0 1.891156 -0.085002 -1.346267 19 8 0 -0.486438 -1.934822 0.013001 20 1 0 1.504786 2.933475 1.240547 21 1 0 1.510956 2.929917 -1.241169 22 8 0 -0.166708 -1.798118 -2.232688 23 8 0 -0.165155 -1.761874 2.255920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403787 0.000000 3 C 1.394669 2.404707 0.000000 4 C 2.399367 1.386635 2.732531 0.000000 5 C 2.783312 3.113718 2.295683 3.016790 0.000000 6 C 3.116588 2.781838 3.012549 2.295704 1.397311 7 C 2.911153 2.506958 2.559441 1.514260 3.298641 8 H 3.376825 2.135498 3.807105 1.083552 3.740112 9 C 2.515871 2.918052 1.514050 2.559690 2.933621 10 H 3.858497 3.394363 3.346050 2.160991 3.519327 11 H 3.434088 2.937832 3.255841 2.105523 4.356548 12 H 3.394453 3.845480 2.157817 3.322655 2.952614 13 H 2.974464 3.479215 2.110765 3.284132 3.962882 14 H 2.143381 3.381969 1.083200 3.807139 2.677973 15 C 3.873434 4.268244 2.910240 3.845596 1.480550 16 H 2.840034 3.436022 2.565343 3.727446 1.080466 17 C 4.275673 3.884873 3.840162 2.932837 2.318673 18 H 3.435518 2.830063 3.723308 2.551603 2.216098 19 O 4.563274 4.566226 3.714903 3.731983 2.330284 20 H 1.087571 2.160855 2.156614 3.376599 3.352983 21 H 2.159773 1.087875 3.381820 2.150455 3.832638 22 O 5.207131 4.564550 4.883893 3.420732 3.498058 23 O 4.541819 5.191460 3.386107 4.883096 2.443237 6 7 8 9 10 6 C 0.000000 7 C 2.941982 0.000000 8 H 2.676893 2.219749 0.000000 9 C 3.276514 1.558671 3.538131 0.000000 10 H 2.996697 1.093605 2.502217 2.210061 0.000000 11 H 3.971138 1.098116 2.580893 2.182754 1.744385 12 H 3.451712 2.207763 4.203669 1.094017 2.363115 13 H 4.345588 2.185649 4.230981 1.097876 2.895797 14 H 3.737842 3.539177 4.874777 2.218596 4.232623 15 C 2.319999 3.570249 4.538076 3.003307 3.458183 16 H 2.218791 4.166266 4.475946 3.619193 4.529074 17 C 1.480755 3.033449 3.085137 3.547309 2.544701 18 H 1.080397 3.614498 2.627956 4.143651 3.737140 19 O 2.331007 3.343259 4.159344 3.311519 2.820526 20 H 3.838754 3.997474 4.261624 3.488769 4.941093 21 H 3.353720 3.480420 2.462920 4.005025 4.297770 22 O 2.443442 3.540084 3.197965 4.396125 2.815968 23 O 3.499615 4.412069 5.656337 3.503007 4.322743 11 12 13 14 15 11 H 0.000000 12 H 2.915867 0.000000 13 H 2.287655 1.742737 0.000000 14 H 4.202222 2.508798 2.569866 0.000000 15 C 4.632091 2.474698 3.992094 3.057421 0.000000 16 H 5.162430 3.713302 4.530605 2.646328 2.215115 17 C 4.042127 3.378594 4.609525 4.528598 2.280856 18 H 4.523296 4.463385 5.158241 4.476335 3.323100 19 O 4.369588 2.733942 4.320382 4.135830 1.400608 20 H 4.467598 4.300007 3.827342 2.470923 4.537967 21 H 3.791380 4.926515 4.518064 4.266804 5.126587 22 O 4.371725 4.248398 5.384057 5.651088 3.418436 23 O 5.396807 2.757261 4.298731 3.152888 1.204034 16 17 18 19 20 16 H 0.000000 17 C 3.319885 0.000000 18 H 2.683539 2.217389 0.000000 19 O 3.301294 1.401079 3.304905 0.000000 20 H 3.048012 5.134030 3.994006 5.401125 0.000000 21 H 3.987826 4.552619 3.040614 5.406312 2.481726 22 O 4.469266 1.203914 2.820518 2.272451 6.102887 23 O 2.818660 3.419033 4.473932 2.272404 5.085861 21 22 23 21 H 0.000000 22 O 5.113902 0.000000 23 O 6.087026 4.488755 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336763 0.707476 -0.692417 2 6 0 -2.340089 -0.696302 -0.696367 3 6 0 -1.404549 1.367970 0.107474 4 6 0 -1.422323 -1.364493 0.099864 5 6 0 0.413117 0.694262 -1.122310 6 6 0 0.410126 -0.703024 -1.114569 7 6 0 -1.038780 -0.783539 1.444620 8 1 0 -1.307188 -2.435982 -0.013006 9 6 0 -1.007985 0.774827 1.442863 10 1 0 -0.093304 -1.205755 1.796446 11 1 0 -1.798068 -1.130001 2.158275 12 1 0 -0.032789 1.156298 1.759638 13 1 0 -1.723251 1.156294 2.183275 14 1 0 -1.280151 2.438700 0.000775 15 6 0 1.480595 1.140058 -0.198304 16 1 0 0.133222 1.335532 -1.945620 17 6 0 1.486848 -1.140789 -0.197144 18 1 0 0.121269 -1.347945 -1.931818 19 8 0 2.037770 0.001746 0.397936 20 1 0 -2.875511 1.250849 -1.465273 21 1 0 -2.882304 -1.230854 -1.473367 22 8 0 1.883593 -2.243095 0.080206 23 8 0 1.865748 2.245623 0.082910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1954017 0.8579615 0.6605358 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0852166392 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999454 0.025612 -0.003215 -0.020645 Ang= 3.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679145588 A.U. after 13 cycles NFock= 13 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 -0.002345987 -0.002273907 0.001276328 2 6 0.001948168 0.002134306 0.002153808 3 6 0.002411843 0.003024377 -0.003617561 4 6 -0.001621668 -0.001344517 -0.000132677 5 6 -0.000656254 -0.000859483 0.001064757 6 6 0.000582187 -0.001247132 -0.000612857 7 6 -0.000102212 0.000552914 0.000207526 8 1 -0.000486584 -0.000840744 -0.002766074 9 6 -0.000109574 -0.000841218 -0.000153716 10 1 0.000118781 0.000033529 0.000066655 11 1 -0.000067025 -0.000078631 0.000062241 12 1 -0.000353078 0.000815790 0.000223640 13 1 0.000174425 0.000282459 -0.000322585 14 1 -0.000200052 -0.000775956 0.002914413 15 6 -0.000391451 -0.002168098 0.000708017 16 1 -0.000122456 0.000894966 -0.000391044 17 6 -0.001328120 -0.000843589 -0.001048390 18 1 -0.000070011 0.000086548 0.000221761 19 8 -0.000176543 0.000379530 0.000107383 20 1 -0.000068903 0.000021937 0.000067954 21 1 -0.000005429 -0.000102882 0.000054794 22 8 0.001416215 0.001631665 0.002725311 23 8 0.001453729 0.001518139 -0.002809684 ------------------------------------------------------------------- Cartesian Forces: Max 0.003617561 RMS 0.001301458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003405811 RMS 0.000690809 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03226 -0.00084 0.00380 0.00900 0.01368 Eigenvalues --- 0.01413 0.01618 0.01864 0.01993 0.02614 Eigenvalues --- 0.02724 0.02833 0.03069 0.03556 0.03695 Eigenvalues --- 0.03807 0.03955 0.04040 0.04092 0.04244 Eigenvalues --- 0.04413 0.04647 0.05683 0.05814 0.06980 Eigenvalues --- 0.07128 0.07276 0.07760 0.07956 0.08283 Eigenvalues --- 0.10511 0.10612 0.10830 0.10868 0.11543 Eigenvalues --- 0.12252 0.16065 0.16314 0.18067 0.21038 Eigenvalues --- 0.21237 0.22128 0.23540 0.24020 0.24747 Eigenvalues --- 0.25303 0.27323 0.28458 0.28549 0.28978 Eigenvalues --- 0.28988 0.29250 0.29411 0.29450 0.30230 Eigenvalues --- 0.30537 0.32234 0.34723 0.34783 0.37216 Eigenvalues --- 0.74361 0.77619 1.027341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D58 D60 D26 1 0.57857 0.56221 -0.14841 0.14416 -0.13015 D6 D12 D9 D28 D15 1 0.12462 -0.12201 0.11932 -0.11817 -0.11539 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.29434 0.03628 0.00082 -0.03226 2 R2 -0.05327 -0.10436 -0.00002 -0.00084 3 R3 -0.00270 0.00240 0.00019 0.00380 4 R4 -0.05708 -0.05904 -0.00028 0.00900 5 R5 -0.00255 0.00078 0.00029 0.01368 6 R6 -0.27772 0.56221 -0.00029 0.01413 7 R7 -0.02575 -0.00291 -0.00040 0.01618 8 R8 -0.17309 0.04730 -0.00018 0.01864 9 R9 -0.27787 0.57857 0.00008 0.01993 10 R10 -0.02594 -0.01174 -0.00005 0.02614 11 R11 -0.17292 0.04553 0.00069 0.02724 12 R12 0.08201 -0.08812 -0.00052 0.02833 13 R13 -0.01371 -0.00973 0.00022 0.03069 14 R14 -0.01959 -0.00222 -0.00028 0.03556 15 R15 -0.01363 -0.01125 0.00047 0.03695 16 R16 -0.01962 -0.00313 0.00018 0.03807 17 R17 0.02544 0.00942 -0.00035 0.03955 18 R18 -0.01307 0.00311 0.00022 0.04040 19 R19 -0.01016 0.00234 0.00038 0.04092 20 R20 -0.01287 0.00024 -0.00020 0.04244 21 R21 -0.01027 0.00217 0.00003 0.04413 22 R22 -0.09857 0.00792 0.00061 0.04647 23 R23 -0.04917 0.00097 -0.00037 0.05683 24 R24 -0.09833 0.01022 -0.00030 0.05814 25 R25 -0.04922 0.00108 -0.00004 0.06980 26 A1 -0.02214 0.03496 -0.00004 0.07128 27 A2 0.00929 -0.02010 -0.00033 0.07276 28 A3 -0.00745 -0.01302 -0.00008 0.07760 29 A4 -0.02146 0.02248 -0.00057 0.07956 30 A5 0.00881 -0.01494 -0.00006 0.08283 31 A6 -0.00683 -0.00562 0.00057 0.10511 32 A7 -0.05841 -0.03105 0.00042 0.10612 33 A8 0.01180 0.02562 0.00011 0.10830 34 A9 -0.11145 0.02807 0.00010 0.10868 35 A10 0.00633 -0.06393 0.00106 0.11543 36 A11 -0.01703 -0.03051 0.00046 0.12252 37 A12 0.12784 0.00012 -0.00033 0.16065 38 A13 -0.05782 -0.03778 -0.00194 0.16314 39 A14 0.01156 0.01821 0.00177 0.18067 40 A15 -0.11183 0.03170 -0.00033 0.21038 41 A16 0.00756 -0.06122 -0.00116 0.21237 42 A17 -0.01767 -0.02764 -0.00135 0.22128 43 A18 0.12833 0.00554 -0.00150 0.23540 44 A19 0.02580 -0.02038 0.00198 0.24020 45 A20 -0.06471 -0.05074 -0.00177 0.24747 46 A21 -0.07464 -0.06164 0.00085 0.25303 47 A22 -0.03338 0.01853 -0.00164 0.27323 48 A23 0.06986 0.02053 -0.00105 0.28458 49 A24 0.02283 0.03109 0.00345 0.28549 50 A25 0.02730 -0.01650 -0.00058 0.28978 51 A26 -0.05893 -0.04159 -0.00079 0.28988 52 A27 -0.07866 -0.07117 0.00113 0.29250 53 A28 -0.03397 0.01530 -0.00089 0.29411 54 A29 0.06899 0.02321 0.00042 0.29450 55 A30 0.02449 0.03153 -0.00217 0.30230 56 A31 0.02547 0.01669 0.00012 0.30537 57 A32 -0.07575 0.01030 0.00142 0.32234 58 A33 0.05148 -0.02127 0.00023 0.34723 59 A34 0.05152 0.00415 0.00034 0.34783 60 A35 -0.04724 -0.01487 0.00105 0.37216 61 A36 -0.00795 0.00198 -0.00006 0.74361 62 A37 0.02583 0.01610 -0.00486 0.77619 63 A38 -0.07616 0.00749 0.00000 1.02734 64 A39 0.05259 -0.01390 0.000001000.00000 65 A40 0.04984 0.00103 0.000001000.00000 66 A41 -0.04614 -0.00997 0.000001000.00000 67 A42 -0.00842 -0.00316 0.000001000.00000 68 A43 0.01101 -0.00837 0.000001000.00000 69 A44 -0.19763 0.01291 0.000001000.00000 70 A45 0.18409 -0.00451 0.000001000.00000 71 A46 0.01088 -0.00629 0.000001000.00000 72 A47 -0.19748 0.01242 0.000001000.00000 73 A48 0.18409 -0.00603 0.000001000.00000 74 A49 0.03534 -0.01220 0.000001000.00000 75 D1 0.00173 0.00369 0.000001000.00000 76 D2 0.09024 -0.00421 0.000001000.00000 77 D3 -0.08837 0.00998 0.000001000.00000 78 D4 0.00014 0.00209 0.000001000.00000 79 D5 0.01143 0.03650 0.000001000.00000 80 D6 0.03674 0.12462 0.000001000.00000 81 D7 -0.06620 -0.01155 0.000001000.00000 82 D8 0.09939 0.03121 0.000001000.00000 83 D9 0.12470 0.11932 0.000001000.00000 84 D10 0.02176 -0.01684 0.000001000.00000 85 D11 -0.01181 -0.03165 0.000001000.00000 86 D12 -0.03521 -0.12201 0.000001000.00000 87 D13 0.06642 0.01613 0.000001000.00000 88 D14 -0.09859 -0.02504 0.000001000.00000 89 D15 -0.12199 -0.11539 0.000001000.00000 90 D16 -0.02036 0.02275 0.000001000.00000 91 D17 -0.04174 0.00019 0.000001000.00000 92 D18 0.01186 0.00519 0.000001000.00000 93 D19 0.01036 -0.00883 0.000001000.00000 94 D20 -0.04168 0.00744 0.000001000.00000 95 D21 0.01192 0.01243 0.000001000.00000 96 D22 0.01042 -0.00159 0.000001000.00000 97 D23 0.08881 -0.01618 0.000001000.00000 98 D24 0.14242 -0.01118 0.000001000.00000 99 D25 0.14091 -0.02521 0.000001000.00000 100 D26 -0.02382 -0.13015 0.000001000.00000 101 D27 0.00214 -0.11058 0.000001000.00000 102 D28 -0.01694 -0.11817 0.000001000.00000 103 D29 0.03820 -0.06128 0.000001000.00000 104 D30 0.06416 -0.04171 0.000001000.00000 105 D31 0.04508 -0.04930 0.000001000.00000 106 D32 0.01863 0.00883 0.000001000.00000 107 D33 0.04459 0.02840 0.000001000.00000 108 D34 0.02551 0.02081 0.000001000.00000 109 D35 0.03787 -0.02330 0.000001000.00000 110 D36 -0.01419 -0.02813 0.000001000.00000 111 D37 -0.01197 -0.01522 0.000001000.00000 112 D38 0.03818 -0.02114 0.000001000.00000 113 D39 -0.01389 -0.02598 0.000001000.00000 114 D40 -0.01167 -0.01307 0.000001000.00000 115 D41 -0.09309 -0.00419 0.000001000.00000 116 D42 -0.14515 -0.00902 0.000001000.00000 117 D43 -0.14293 0.00389 0.000001000.00000 118 D44 0.01336 0.11113 0.000001000.00000 119 D45 -0.01479 0.08435 0.000001000.00000 120 D46 0.00355 0.08864 0.000001000.00000 121 D47 -0.04719 0.03428 0.000001000.00000 122 D48 -0.07533 0.00750 0.000001000.00000 123 D49 -0.05699 0.01179 0.000001000.00000 124 D50 -0.02638 -0.02980 0.000001000.00000 125 D51 -0.05453 -0.05658 0.000001000.00000 126 D52 -0.03619 -0.05229 0.000001000.00000 127 D53 0.00368 0.00687 0.000001000.00000 128 D54 0.07258 0.05419 0.000001000.00000 129 D55 -0.04422 -0.09065 0.000001000.00000 130 D56 -0.07156 -0.05089 0.000001000.00000 131 D57 -0.00267 -0.00356 0.000001000.00000 132 D58 -0.11946 -0.14841 0.000001000.00000 133 D59 0.04637 0.09683 0.000001000.00000 134 D60 0.11526 0.14416 0.000001000.00000 135 D61 -0.00153 -0.00069 0.000001000.00000 136 D62 -0.05014 -0.00166 0.000001000.00000 137 D63 0.08708 -0.00350 0.000001000.00000 138 D64 -0.04348 0.03516 0.000001000.00000 139 D65 0.09374 0.03332 0.000001000.00000 140 D66 -0.16914 -0.09574 0.000001000.00000 141 D67 -0.03191 -0.09758 0.000001000.00000 142 D68 0.05252 0.00067 0.000001000.00000 143 D69 -0.08510 0.00609 0.000001000.00000 144 D70 0.04833 -0.02935 0.000001000.00000 145 D71 -0.08929 -0.02393 0.000001000.00000 146 D72 0.17284 0.10055 0.000001000.00000 147 D73 0.03522 0.10597 0.000001000.00000 148 D74 0.00748 0.01656 0.000001000.00000 149 D75 0.04960 -0.00677 0.000001000.00000 150 D76 0.05887 0.00259 0.000001000.00000 151 D77 -0.03270 0.04694 0.000001000.00000 152 D78 0.00942 0.02361 0.000001000.00000 153 D79 0.01868 0.03297 0.000001000.00000 154 D80 -0.04133 0.04264 0.000001000.00000 155 D81 0.00079 0.01931 0.000001000.00000 156 D82 0.01005 0.02867 0.000001000.00000 157 D83 0.07866 -0.05580 0.000001000.00000 158 D84 -0.04836 -0.05391 0.000001000.00000 159 D85 -0.08082 0.05374 0.000001000.00000 160 D86 0.04641 0.04867 0.000001000.00000 RFO step: Lambda0=2.101401820D-05 Lambda=-8.37642025D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06619325 RMS(Int)= 0.00287785 Iteration 2 RMS(Cart)= 0.00341171 RMS(Int)= 0.00058731 Iteration 3 RMS(Cart)= 0.00000570 RMS(Int)= 0.00058729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65277 -0.00006 0.00000 0.00770 0.00786 2.66064 R2 2.63554 -0.00294 0.00000 0.00628 0.00629 2.64183 R3 2.05521 -0.00001 0.00000 -0.00032 -0.00032 2.05489 R4 2.62036 0.00288 0.00000 -0.01500 -0.01486 2.60550 R5 2.05579 -0.00008 0.00000 0.00053 0.00053 2.05632 R6 4.33821 0.00074 0.00000 0.01671 0.01670 4.35491 R7 2.86114 0.00050 0.00000 0.00041 0.00054 2.86168 R8 2.04695 0.00295 0.00000 0.00375 0.00375 2.05070 R9 4.33825 0.00035 0.00000 0.05850 0.05842 4.39667 R10 2.86154 -0.00012 0.00000 -0.00163 -0.00176 2.85977 R11 2.04762 0.00278 0.00000 0.00432 0.00432 2.05194 R12 2.64053 -0.00021 0.00000 -0.00503 -0.00478 2.63576 R13 2.79783 -0.00068 0.00000 0.00288 0.00295 2.80079 R14 2.04179 -0.00011 0.00000 -0.00058 -0.00058 2.04121 R15 2.79822 -0.00100 0.00000 0.00015 0.00031 2.79853 R16 2.04165 -0.00016 0.00000 0.00125 0.00125 2.04290 R17 2.94546 0.00003 0.00000 0.00365 0.00364 2.94910 R18 2.06661 -0.00009 0.00000 -0.00031 -0.00031 2.06630 R19 2.07514 -0.00003 0.00000 -0.00019 -0.00019 2.07494 R20 2.06739 -0.00053 0.00000 0.00241 0.00241 2.06981 R21 2.07468 -0.00004 0.00000 0.00061 0.00061 2.07530 R22 2.64677 -0.00066 0.00000 0.00464 0.00429 2.65106 R23 2.27529 -0.00341 0.00000 0.00144 0.00144 2.27673 R24 2.64766 -0.00064 0.00000 0.00051 0.00021 2.64787 R25 2.27507 -0.00336 0.00000 0.00257 0.00257 2.27763 A1 2.06778 0.00082 0.00000 -0.00561 -0.00641 2.06137 A2 2.09029 -0.00032 0.00000 -0.00039 0.00003 2.09032 A3 2.09678 -0.00047 0.00000 0.00733 0.00771 2.10449 A4 2.06996 -0.00049 0.00000 0.00846 0.00780 2.07776 A5 2.08812 0.00024 0.00000 -0.00330 -0.00294 2.08519 A6 2.09813 0.00024 0.00000 -0.00497 -0.00466 2.09347 A7 1.65390 -0.00018 0.00000 0.00723 0.00768 1.66159 A8 2.08909 0.00003 0.00000 -0.01984 -0.02079 2.06830 A9 2.08105 0.00009 0.00000 0.01409 0.01416 2.09521 A10 1.72149 0.00029 0.00000 0.01942 0.01893 1.74043 A11 1.71772 0.00011 0.00000 -0.00557 -0.00543 1.71229 A12 2.03091 -0.00021 0.00000 -0.00326 -0.00259 2.02832 A13 1.65660 -0.00071 0.00000 -0.00637 -0.00572 1.65088 A14 2.08599 -0.00071 0.00000 0.02020 0.01904 2.10503 A15 2.07948 0.00083 0.00000 0.00000 -0.00001 2.07947 A16 1.72852 0.00075 0.00000 -0.02559 -0.02622 1.70230 A17 1.71632 0.00001 0.00000 0.00134 0.00143 1.71775 A18 2.03194 -0.00013 0.00000 -0.00671 -0.00608 2.02586 A19 1.86377 0.00009 0.00000 0.01883 0.01787 1.88164 A20 1.71953 0.00072 0.00000 0.02396 0.02394 1.74347 A21 1.59971 -0.00043 0.00000 -0.02629 -0.02572 1.57399 A22 1.87463 -0.00053 0.00000 -0.00261 -0.00270 1.87193 A23 2.21076 0.00008 0.00000 -0.00995 -0.00965 2.20111 A24 2.07559 0.00033 0.00000 0.00675 0.00655 2.08214 A25 1.86792 0.00004 0.00000 -0.01996 -0.02106 1.84685 A26 1.73907 -0.00010 0.00000 -0.03096 -0.03062 1.70845 A27 1.58555 -0.00007 0.00000 0.03334 0.03378 1.61933 A28 1.87288 -0.00010 0.00000 0.00602 0.00566 1.87854 A29 2.20595 0.00008 0.00000 -0.00277 -0.00234 2.20361 A30 2.07899 0.00009 0.00000 0.00323 0.00318 2.08217 A31 1.96880 -0.00011 0.00000 0.00127 -0.00230 1.96650 A32 1.93538 0.00001 0.00000 -0.00802 -0.00681 1.92857 A33 1.85559 0.00011 0.00000 0.01328 0.01430 1.86990 A34 1.94903 -0.00001 0.00000 0.00042 0.00139 1.95043 A35 1.90693 0.00003 0.00000 0.00211 0.00315 1.91008 A36 1.84097 -0.00001 0.00000 -0.00888 -0.00939 1.83158 A37 1.96872 0.00030 0.00000 0.00340 -0.00005 1.96867 A38 1.93078 0.00005 0.00000 0.01040 0.01148 1.94226 A39 1.86300 -0.00019 0.00000 -0.02022 -0.01933 1.84367 A40 1.94540 -0.00011 0.00000 0.00670 0.00764 1.95304 A41 1.91108 -0.00005 0.00000 -0.01007 -0.00927 1.90181 A42 1.83829 -0.00003 0.00000 0.00852 0.00812 1.84641 A43 1.88366 0.00080 0.00000 -0.00055 -0.00036 1.88330 A44 2.28217 -0.00136 0.00000 0.00339 0.00328 2.28546 A45 2.11716 0.00055 0.00000 -0.00269 -0.00280 2.11435 A46 1.88387 0.00069 0.00000 -0.00294 -0.00264 1.88124 A47 2.28239 -0.00135 0.00000 0.00399 0.00383 2.28623 A48 2.11673 0.00066 0.00000 -0.00120 -0.00137 2.11536 A49 1.90236 -0.00087 0.00000 0.00034 0.00022 1.90258 D1 0.00609 -0.00004 0.00000 -0.02155 -0.02153 -0.01544 D2 -2.88871 0.00000 0.00000 -0.02170 -0.02180 -2.91051 D3 2.89468 0.00002 0.00000 -0.01466 -0.01456 2.88012 D4 -0.00012 0.00006 0.00000 -0.01482 -0.01484 -0.01496 D5 1.18125 0.00011 0.00000 0.00463 0.00431 1.18556 D6 -0.61232 -0.00013 0.00000 -0.01822 -0.01770 -0.63001 D7 2.96870 0.00014 0.00000 0.00535 0.00563 2.97433 D8 -1.70637 0.00002 0.00000 -0.00112 -0.00155 -1.70792 D9 2.78325 -0.00021 0.00000 -0.02397 -0.02356 2.75969 D10 0.08108 0.00006 0.00000 -0.00041 -0.00023 0.08085 D11 -1.18452 -0.00018 0.00000 0.00373 0.00403 -1.18049 D12 0.61822 0.00011 0.00000 -0.02557 -0.02623 0.59199 D13 -2.97160 0.00005 0.00000 0.00593 0.00573 -2.96587 D14 1.70882 -0.00022 0.00000 0.00415 0.00457 1.71339 D15 -2.77163 0.00007 0.00000 -0.02515 -0.02569 -2.79731 D16 -0.07826 0.00001 0.00000 0.00635 0.00627 -0.07199 D17 -1.02434 -0.00027 0.00000 0.05481 0.05496 -0.96938 D18 -2.96467 0.00000 0.00000 0.04326 0.04305 -2.92162 D19 1.23153 -0.00034 0.00000 0.03851 0.03875 1.27029 D20 1.08800 -0.00023 0.00000 0.03970 0.03907 1.12707 D21 -0.85233 0.00004 0.00000 0.02815 0.02716 -0.82517 D22 -2.93931 -0.00030 0.00000 0.02341 0.02286 -2.91645 D23 -3.12771 -0.00035 0.00000 0.03976 0.03973 -3.08798 D24 1.21514 -0.00008 0.00000 0.02821 0.02782 1.24296 D25 -0.87184 -0.00041 0.00000 0.02347 0.02352 -0.84832 D26 0.56108 0.00032 0.00000 0.11140 0.11121 0.67229 D27 2.75344 0.00045 0.00000 0.13106 0.13059 2.88403 D28 -1.53854 0.00034 0.00000 0.13523 0.13515 -1.40339 D29 -1.19402 0.00035 0.00000 0.09623 0.09651 -1.09750 D30 0.99835 0.00048 0.00000 0.11589 0.11589 1.11423 D31 2.98955 0.00037 0.00000 0.12006 0.12045 3.11000 D32 -3.00770 0.00013 0.00000 0.09290 0.09311 -2.91459 D33 -0.81534 0.00026 0.00000 0.11257 0.11249 -0.70285 D34 1.17586 0.00015 0.00000 0.11674 0.11705 1.29291 D35 1.00747 -0.00030 0.00000 0.05238 0.05225 1.05972 D36 2.95471 -0.00043 0.00000 0.04059 0.04095 2.99566 D37 -1.23855 -0.00036 0.00000 0.04716 0.04698 -1.19157 D38 -1.10366 0.00045 0.00000 0.03807 0.03883 -1.06483 D39 0.84358 0.00032 0.00000 0.02629 0.02753 0.87111 D40 2.93351 0.00039 0.00000 0.03286 0.03356 2.96707 D41 3.10957 0.00040 0.00000 0.05122 0.05124 -3.12238 D42 -1.22638 0.00026 0.00000 0.03943 0.03994 -1.18644 D43 0.86355 0.00033 0.00000 0.04600 0.04597 0.90952 D44 -0.60384 0.00018 0.00000 0.11894 0.11890 -0.48494 D45 -2.80475 0.00028 0.00000 0.12380 0.12422 -2.68053 D46 1.48584 0.00022 0.00000 0.13092 0.13085 1.61669 D47 1.15789 -0.00040 0.00000 0.10136 0.10084 1.25873 D48 -1.04303 -0.00030 0.00000 0.10622 0.10616 -0.93687 D49 -3.03562 -0.00035 0.00000 0.11333 0.11279 -2.92283 D50 2.97412 -0.00001 0.00000 0.08684 0.08661 3.06073 D51 0.77320 0.00009 0.00000 0.09170 0.09193 0.86514 D52 -1.21939 0.00003 0.00000 0.09881 0.09856 -1.12082 D53 0.01163 -0.00034 0.00000 -0.05980 -0.05952 -0.04789 D54 -1.84179 -0.00021 0.00000 -0.01920 -0.01895 -1.86073 D55 1.82977 -0.00036 0.00000 -0.03324 -0.03315 1.79662 D56 1.84212 0.00030 0.00000 -0.02637 -0.02630 1.81582 D57 -0.01129 0.00043 0.00000 0.01423 0.01427 0.00297 D58 -2.62292 0.00028 0.00000 0.00019 0.00006 -2.62286 D59 -1.82450 0.00012 0.00000 -0.03529 -0.03506 -1.85956 D60 2.60527 0.00026 0.00000 0.00532 0.00551 2.61079 D61 -0.00636 0.00010 0.00000 -0.00872 -0.00869 -0.01505 D62 1.87276 -0.00025 0.00000 0.01758 0.01686 1.88962 D63 -1.24741 0.00002 0.00000 0.00904 0.00842 -1.23899 D64 -0.05884 -0.00048 0.00000 -0.01150 -0.01135 -0.07019 D65 3.10418 -0.00022 0.00000 -0.02005 -0.01980 3.08438 D66 -2.72318 -0.00026 0.00000 0.00221 0.00217 -2.72101 D67 0.43984 0.00000 0.00000 -0.00633 -0.00628 0.43356 D68 -1.86565 -0.00021 0.00000 0.02011 0.02088 -1.84476 D69 1.25482 -0.00004 0.00000 0.01201 0.01262 1.26745 D70 0.07769 -0.00023 0.00000 -0.01224 -0.01243 0.06526 D71 -3.08503 -0.00006 0.00000 -0.02034 -0.02068 -3.10571 D72 2.73477 -0.00009 0.00000 -0.00165 -0.00144 2.73332 D73 -0.42795 0.00008 0.00000 -0.00974 -0.00970 -0.43765 D74 0.02705 0.00013 0.00000 -0.15201 -0.15196 -0.12490 D75 -2.15739 -0.00008 0.00000 -0.17383 -0.17350 -2.33089 D76 2.09886 0.00005 0.00000 -0.18204 -0.18221 1.91664 D77 2.22062 0.00005 0.00000 -0.16144 -0.16178 2.05884 D78 0.03617 -0.00017 0.00000 -0.18326 -0.18332 -0.14715 D79 -1.99076 -0.00004 0.00000 -0.19147 -0.19204 -2.18281 D80 -2.03276 0.00005 0.00000 -0.17078 -0.17054 -2.20329 D81 2.06599 -0.00017 0.00000 -0.19260 -0.19208 1.87391 D82 0.03905 -0.00004 0.00000 -0.20081 -0.20080 -0.16175 D83 0.10886 0.00028 0.00000 0.00382 0.00357 0.11244 D84 -3.05173 0.00002 0.00000 0.01148 0.01111 -3.04061 D85 -0.11584 -0.00001 0.00000 0.00518 0.00541 -0.11043 D86 3.04447 -0.00014 0.00000 0.01228 0.01262 3.05709 Item Value Threshold Converged? Maximum Force 0.003406 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.307001 0.001800 NO RMS Displacement 0.066144 0.001200 NO Predicted change in Energy=-4.123438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731499 2.418645 0.700982 2 6 0 0.697396 2.414434 -0.706547 3 6 0 -0.088469 1.514360 1.382394 4 6 0 -0.122147 1.514073 -1.353624 5 6 0 1.057834 -0.363962 0.697771 6 6 0 1.098519 -0.354394 -0.696385 7 6 0 -1.448581 1.107159 -0.749346 8 1 0 -0.030563 1.393663 -2.428873 9 6 0 -1.454819 1.203419 0.808268 10 1 0 -1.737178 0.110708 -1.094901 11 1 0 -2.211693 1.781319 -1.160199 12 1 0 -1.886505 0.309499 1.271115 13 1 0 -2.100357 2.038441 1.111684 14 1 0 0.023358 1.379994 2.453405 15 6 0 0.092212 -1.413095 1.102188 16 1 0 1.873009 -0.112165 1.360220 17 6 0 0.158450 -1.391591 -1.179723 18 1 0 1.946137 -0.081591 -1.309419 19 8 0 -0.486753 -1.938528 -0.062624 20 1 0 1.534109 2.937177 1.220006 21 1 0 1.468973 2.943418 -1.262362 22 8 0 -0.108093 -1.758422 -2.296446 23 8 0 -0.227678 -1.813848 2.192415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407948 0.000000 3 C 1.397999 2.406531 0.000000 4 C 2.401742 1.378771 2.736225 0.000000 5 C 2.801679 3.133928 2.304520 3.021191 0.000000 6 C 3.126832 2.797751 3.036858 2.326620 1.394782 7 C 2.928514 2.513168 2.561257 1.513326 3.246608 8 H 3.380431 2.130329 3.813618 1.085840 3.748301 9 C 2.503652 2.897111 1.514338 2.558573 2.963498 10 H 3.827027 3.374184 3.290209 2.155155 3.354263 11 H 3.540135 3.011550 3.323271 2.115428 4.329445 12 H 3.409911 3.875363 2.167258 3.384259 3.074314 13 H 2.886631 3.357790 2.096578 3.204062 3.989616 14 H 2.156674 3.392592 1.085183 3.812166 2.682121 15 C 3.905365 4.276417 2.946379 3.826914 1.482113 16 H 2.853531 3.469480 2.548229 3.740354 1.080162 17 C 4.287579 3.873007 3.882006 2.924357 2.321616 18 H 3.430486 2.855336 3.732631 2.612641 2.213058 19 O 4.588266 4.556876 3.764193 3.704062 2.333069 20 H 1.087403 2.164476 2.164148 3.375201 3.375957 21 H 2.161938 1.088158 3.385642 2.140799 3.866512 22 O 5.209354 4.537545 4.923957 3.405633 3.502748 23 O 4.588941 5.209425 3.428189 4.864215 2.447176 6 7 8 9 10 6 C 0.000000 7 C 2.937118 0.000000 8 H 2.707775 2.216680 0.000000 9 C 3.348179 1.560599 3.541721 0.000000 10 H 2.901088 1.093440 2.517536 2.212645 0.000000 11 H 3.966598 1.098013 2.552869 2.186708 1.737921 12 H 3.636232 2.215920 4.279001 1.095295 2.379044 13 H 4.384927 2.180718 4.151546 1.098200 2.952469 14 H 3.753032 3.535344 4.882595 2.218707 4.159453 15 C 2.316973 3.486244 4.512356 3.053823 3.239729 16 H 2.210912 4.119463 4.499815 3.620753 4.371583 17 C 1.480920 3.001920 3.058389 3.645384 2.420228 18 H 1.081058 3.640180 2.708670 4.207416 3.694564 19 O 2.328996 3.266942 4.112268 3.401093 2.613145 20 H 3.833632 4.015439 4.259689 3.479819 4.903982 21 H 3.366471 3.485276 2.451753 3.982923 4.281552 22 O 2.446917 3.521644 3.155819 4.497268 2.755227 23 O 3.497709 4.321671 5.628791 3.539157 4.097433 11 12 13 14 15 11 H 0.000000 12 H 2.860645 0.000000 13 H 2.289096 1.749397 0.000000 14 H 4.267862 2.488242 2.596908 0.000000 15 C 4.542098 2.628914 4.089077 3.103526 0.000000 16 H 5.159708 3.784136 4.524877 2.615874 2.220413 17 C 3.960470 3.616927 4.702965 4.571603 2.282973 18 H 4.558536 4.636944 5.170143 4.471258 3.320509 19 O 4.244685 2.965096 4.449607 4.195618 1.402879 20 H 4.586111 4.313688 3.745504 2.495688 4.584519 21 H 3.861116 4.961378 4.381232 4.282642 5.144489 22 O 4.271529 4.490717 5.477283 5.694560 3.422000 23 O 5.301091 2.847649 4.417583 3.214306 1.204794 16 17 18 19 20 16 H 0.000000 17 C 3.320837 0.000000 18 H 2.670815 2.220078 0.000000 19 O 3.305838 1.401191 3.304794 0.000000 20 H 3.071320 5.137059 3.959889 5.431531 0.000000 21 H 4.046946 4.529526 3.062773 5.394222 2.483231 22 O 4.472821 1.205271 2.829460 2.272835 6.091873 23 O 2.828631 3.420338 4.470909 2.273295 5.159623 21 22 23 21 H 0.000000 22 O 5.065941 0.000000 23 O 6.119288 4.490796 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370808 0.598518 -0.733844 2 6 0 -2.311680 -0.805897 -0.653589 3 6 0 -1.474851 1.340828 0.041163 4 6 0 -1.368551 -1.390536 0.164772 5 6 0 0.401652 0.689135 -1.127102 6 6 0 0.444788 -0.704969 -1.121680 7 6 0 -0.954892 -0.726895 1.460388 8 1 0 -1.209002 -2.462965 0.105707 9 6 0 -1.110826 0.825308 1.417733 10 1 0 0.060465 -1.024713 1.736007 11 1 0 -1.595085 -1.136846 2.252679 12 1 0 -0.225714 1.335825 1.812219 13 1 0 -1.941888 1.118677 2.072952 14 1 0 -1.384379 2.411752 -0.109037 15 6 0 1.456306 1.165182 -0.200958 16 1 0 0.105947 1.313712 -1.957290 17 6 0 1.521080 -1.116853 -0.191587 18 1 0 0.176415 -1.356129 -1.941835 19 8 0 2.039285 0.041217 0.403118 20 1 0 -2.927178 1.070228 -1.540310 21 1 0 -2.836435 -1.406995 -1.393453 22 8 0 1.936606 -2.209319 0.102581 23 8 0 1.822052 2.279918 0.073125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1939822 0.8530084 0.6575602 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.8588472224 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 0.013058 0.001182 -0.014918 Ang= 2.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678651001 A.U. after 13 cycles NFock= 13 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 -0.004784863 -0.006447531 0.002736693 2 6 0.005366516 0.005755222 0.005241657 3 6 0.003636123 0.006109173 -0.004506243 4 6 -0.005442488 -0.003330597 -0.004918152 5 6 0.000670343 -0.002217430 -0.000012431 6 6 0.000690020 -0.002865129 -0.000361245 7 6 -0.000427063 -0.000978973 0.001426320 8 1 -0.000258273 -0.000973862 -0.001262732 9 6 -0.000279558 0.000178034 -0.001389336 10 1 -0.000899184 0.000828331 0.000162143 11 1 0.000576647 0.000648829 0.000515685 12 1 0.001127775 0.000326400 -0.000887450 13 1 -0.000751410 -0.000580446 0.000151642 14 1 0.000589709 0.000351301 0.001449391 15 6 -0.002465513 -0.002238785 0.001582618 16 1 -0.000344058 0.000312512 0.000281360 17 6 -0.001274921 -0.001689491 -0.001581629 18 1 -0.001172411 0.001609597 -0.000164130 19 8 0.000661387 0.000745756 0.000542900 20 1 0.000109533 -0.000340163 0.000164917 21 1 0.000049511 -0.000180062 0.000276667 22 8 0.002440361 0.002191514 0.004750465 23 8 0.002181817 0.002785803 -0.004199110 ------------------------------------------------------------------- Cartesian Forces: Max 0.006447531 RMS 0.002458970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007305839 RMS 0.001229320 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03227 0.00104 0.00477 0.00900 0.01375 Eigenvalues --- 0.01416 0.01617 0.01863 0.01994 0.02614 Eigenvalues --- 0.02724 0.02831 0.03075 0.03556 0.03685 Eigenvalues --- 0.03812 0.03959 0.04040 0.04093 0.04241 Eigenvalues --- 0.04411 0.04647 0.05682 0.05815 0.06981 Eigenvalues --- 0.07127 0.07277 0.07757 0.07953 0.08276 Eigenvalues --- 0.10525 0.10613 0.10835 0.10875 0.11542 Eigenvalues --- 0.12259 0.16051 0.16314 0.18078 0.21037 Eigenvalues --- 0.21238 0.22152 0.23529 0.24034 0.24748 Eigenvalues --- 0.25300 0.27324 0.28457 0.28539 0.28976 Eigenvalues --- 0.28986 0.29251 0.29411 0.29448 0.30241 Eigenvalues --- 0.30537 0.32233 0.34723 0.34784 0.37216 Eigenvalues --- 0.74361 0.77695 1.027151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D58 D60 D12 1 0.58449 0.56371 -0.14837 0.14367 -0.12642 D44 D6 D15 D26 D9 1 0.12542 0.12143 -0.11993 -0.11663 0.11545 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.29539 0.03697 0.00218 -0.03227 2 R2 -0.05033 -0.10420 0.00037 0.00104 3 R3 -0.00275 0.00237 0.00141 0.00477 4 R4 -0.06085 -0.06008 -0.00050 0.00900 5 R5 -0.00239 0.00084 -0.00048 0.01375 6 R6 -0.27608 0.56371 0.00035 0.01416 7 R7 -0.02588 0.00005 -0.00040 0.01617 8 R8 -0.17158 0.04679 -0.00011 0.01863 9 R9 -0.26606 0.58449 0.00055 0.01994 10 R10 -0.02554 -0.01505 -0.00009 0.02614 11 R11 -0.17127 0.04510 -0.00013 0.02724 12 R12 0.08110 -0.08835 -0.00033 0.02831 13 R13 -0.01285 -0.00981 -0.00082 0.03075 14 R14 -0.01951 -0.00225 0.00002 0.03556 15 R15 -0.01329 -0.01049 0.00029 0.03685 16 R16 -0.01908 -0.00295 -0.00048 0.03812 17 R17 0.02608 0.00969 -0.00018 0.03959 18 R18 -0.01299 0.00304 -0.00038 0.04040 19 R19 -0.01009 0.00233 -0.00041 0.04093 20 R20 -0.01211 0.00054 -0.00005 0.04241 21 R21 -0.01000 0.00223 -0.00009 0.04411 22 R22 -0.09735 0.00798 -0.00057 0.04647 23 R23 -0.04862 0.00135 -0.00154 0.05682 24 R24 -0.09803 0.01068 0.00073 0.05815 25 R25 -0.04839 0.00155 0.00056 0.06981 26 A1 -0.02335 0.03353 0.00029 0.07127 27 A2 0.00923 -0.01980 0.00023 0.07277 28 A3 -0.00521 -0.01181 -0.00046 0.07757 29 A4 -0.02024 0.02390 -0.00082 0.07953 30 A5 0.00908 -0.01554 0.00051 0.08276 31 A6 -0.00793 -0.00645 -0.00130 0.10525 32 A7 -0.05573 -0.03156 0.00081 0.10613 33 A8 0.00742 0.02554 0.00027 0.10835 34 A9 -0.10758 0.03033 0.00002 0.10875 35 A10 0.00994 -0.06139 0.00132 0.11542 36 A11 -0.01828 -0.03118 0.00206 0.12259 37 A12 0.12740 0.00005 0.00051 0.16051 38 A13 -0.05858 -0.03696 -0.00238 0.16314 39 A14 0.01409 0.01806 0.00484 0.18078 40 A15 -0.11185 0.02999 -0.00101 0.21037 41 A16 0.00305 -0.06493 -0.00110 0.21238 42 A17 -0.01545 -0.02756 -0.00396 0.22152 43 A18 0.12571 0.00431 -0.00282 0.23529 44 A19 0.03034 -0.01699 0.00695 0.24034 45 A20 -0.05503 -0.05087 -0.00411 0.24748 46 A21 -0.08184 -0.06365 0.00099 0.25300 47 A22 -0.03428 0.02042 -0.00251 0.27324 48 A23 0.06817 0.01859 -0.00060 0.28457 49 A24 0.02485 0.03218 0.00248 0.28539 50 A25 0.02121 -0.01962 0.00000 0.28976 51 A26 -0.06864 -0.04262 0.00054 0.28986 52 A27 -0.06699 -0.06838 0.00100 0.29251 53 A28 -0.03236 0.01375 -0.00174 0.29411 54 A29 0.06612 0.02365 0.00071 0.29448 55 A30 0.02466 0.03140 -0.00364 0.30241 56 A31 0.02513 0.01420 -0.00018 0.30537 57 A32 -0.07561 0.01064 0.00075 0.32233 58 A33 0.05337 -0.01908 0.00016 0.34723 59 A34 0.05018 0.00503 0.00083 0.34784 60 A35 -0.04561 -0.01368 0.00154 0.37216 61 A36 -0.00977 0.00026 0.00011 0.74361 62 A37 0.02438 0.01874 -0.00790 0.77695 63 A38 -0.07485 0.00724 -0.00092 1.02715 64 A39 0.04963 -0.01653 0.000001000.00000 65 A40 0.05363 0.00069 0.000001000.00000 66 A41 -0.04846 -0.01178 0.000001000.00000 67 A42 -0.00686 -0.00142 0.000001000.00000 68 A43 0.01115 -0.00942 0.000001000.00000 69 A44 -0.19601 0.01396 0.000001000.00000 70 A45 0.18335 -0.00450 0.000001000.00000 71 A46 0.01028 -0.00579 0.000001000.00000 72 A47 -0.19621 0.01273 0.000001000.00000 73 A48 0.18240 -0.00683 0.000001000.00000 74 A49 0.03532 -0.01195 0.000001000.00000 75 D1 -0.00490 0.00043 0.000001000.00000 76 D2 0.08260 -0.00730 0.000001000.00000 77 D3 -0.09218 0.00746 0.000001000.00000 78 D4 -0.00469 -0.00027 0.000001000.00000 79 D5 0.01217 0.03764 0.000001000.00000 80 D6 0.03139 0.12143 0.000001000.00000 81 D7 -0.06729 -0.01165 0.000001000.00000 82 D8 0.09811 0.03165 0.000001000.00000 83 D9 0.11733 0.11545 0.000001000.00000 84 D10 0.01864 -0.01764 0.000001000.00000 85 D11 -0.01090 -0.03057 0.000001000.00000 86 D12 -0.04078 -0.12642 0.000001000.00000 87 D13 0.06431 0.01711 0.000001000.00000 88 D14 -0.09639 -0.02408 0.000001000.00000 89 D15 -0.12626 -0.11993 0.000001000.00000 90 D16 -0.02118 0.02360 0.000001000.00000 91 D17 -0.02883 0.00740 0.000001000.00000 92 D18 0.02206 0.01155 0.000001000.00000 93 D19 0.01901 -0.00310 0.000001000.00000 94 D20 -0.03310 0.01336 0.000001000.00000 95 D21 0.01780 0.01751 0.000001000.00000 96 D22 0.01475 0.00286 0.000001000.00000 97 D23 0.09774 -0.01074 0.000001000.00000 98 D24 0.14864 -0.00659 0.000001000.00000 99 D25 0.14559 -0.02124 0.000001000.00000 100 D26 0.00444 -0.11663 0.000001000.00000 101 D27 0.03521 -0.09481 0.000001000.00000 102 D28 0.01845 -0.10214 0.000001000.00000 103 D29 0.06185 -0.05074 0.000001000.00000 104 D30 0.09262 -0.02892 0.000001000.00000 105 D31 0.07587 -0.03625 0.000001000.00000 106 D32 0.03921 0.01905 0.000001000.00000 107 D33 0.06998 0.04087 0.000001000.00000 108 D34 0.05323 0.03354 0.000001000.00000 109 D35 0.04959 -0.01619 0.000001000.00000 110 D36 -0.00406 -0.02169 0.000001000.00000 111 D37 -0.00092 -0.00839 0.000001000.00000 112 D38 0.04664 -0.01567 0.000001000.00000 113 D39 -0.00701 -0.02117 0.000001000.00000 114 D40 -0.00387 -0.00787 0.000001000.00000 115 D41 -0.08083 0.00156 0.000001000.00000 116 D42 -0.13449 -0.00394 0.000001000.00000 117 D43 -0.13135 0.00936 0.000001000.00000 118 D44 0.04188 0.12542 0.000001000.00000 119 D45 0.01557 0.09958 0.000001000.00000 120 D46 0.03597 0.10432 0.000001000.00000 121 D47 -0.02235 0.04538 0.000001000.00000 122 D48 -0.04865 0.01954 0.000001000.00000 123 D49 -0.02825 0.02428 0.000001000.00000 124 D50 -0.00679 -0.01965 0.000001000.00000 125 D51 -0.03309 -0.04549 0.000001000.00000 126 D52 -0.01269 -0.04075 0.000001000.00000 127 D53 -0.01512 0.00370 0.000001000.00000 128 D54 0.06482 0.05383 0.000001000.00000 129 D55 -0.05379 -0.09241 0.000001000.00000 130 D56 -0.07932 -0.05226 0.000001000.00000 131 D57 0.00061 -0.00214 0.000001000.00000 132 D58 -0.11800 -0.14837 0.000001000.00000 133 D59 0.03448 0.09354 0.000001000.00000 134 D60 0.11442 0.14367 0.000001000.00000 135 D61 -0.00419 -0.00257 0.000001000.00000 136 D62 -0.04596 0.00144 0.000001000.00000 137 D63 0.08989 -0.00172 0.000001000.00000 138 D64 -0.04591 0.03428 0.000001000.00000 139 D65 0.08993 0.03113 0.000001000.00000 140 D66 -0.16794 -0.09515 0.000001000.00000 141 D67 -0.03210 -0.09830 0.000001000.00000 142 D68 0.05676 0.00340 0.000001000.00000 143 D69 -0.08177 0.00780 0.000001000.00000 144 D70 0.04481 -0.03069 0.000001000.00000 145 D71 -0.09373 -0.02629 0.000001000.00000 146 D72 0.16977 0.10134 0.000001000.00000 147 D73 0.03123 0.10574 0.000001000.00000 148 D74 -0.03373 -0.00186 0.000001000.00000 149 D75 0.00394 -0.02739 0.000001000.00000 150 D76 0.01107 -0.01873 0.000001000.00000 151 D77 -0.07541 0.02744 0.000001000.00000 152 D78 -0.03774 0.00191 0.000001000.00000 153 D79 -0.03061 0.01057 0.000001000.00000 154 D80 -0.08603 0.02231 0.000001000.00000 155 D81 -0.04836 -0.00322 0.000001000.00000 156 D82 -0.04123 0.00544 0.000001000.00000 157 D83 0.07911 -0.05601 0.000001000.00000 158 D84 -0.04398 -0.05306 0.000001000.00000 159 D85 -0.07842 0.05426 0.000001000.00000 160 D86 0.05110 0.04998 0.000001000.00000 RFO step: Lambda0=1.465919757D-04 Lambda=-1.38721948D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02408546 RMS(Int)= 0.00040643 Iteration 2 RMS(Cart)= 0.00049761 RMS(Int)= 0.00009419 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66064 -0.00094 0.00000 -0.00325 -0.00332 2.65731 R2 2.64183 -0.00729 0.00000 -0.02464 -0.02463 2.61721 R3 2.05489 0.00000 0.00000 0.00078 0.00078 2.05568 R4 2.60550 0.00731 0.00000 0.03456 0.03448 2.63998 R5 2.05632 -0.00019 0.00000 -0.00148 -0.00148 2.05484 R6 4.35491 0.00085 0.00000 -0.05150 -0.05144 4.30348 R7 2.86168 0.00084 0.00000 0.00047 0.00059 2.86227 R8 2.05070 0.00145 0.00000 0.00006 0.00006 2.05076 R9 4.39667 0.00127 0.00000 -0.04810 -0.04817 4.34851 R10 2.85977 0.00013 0.00000 0.00103 0.00097 2.86074 R11 2.05194 0.00134 0.00000 -0.00167 -0.00167 2.05027 R12 2.63576 -0.00071 0.00000 0.00559 0.00565 2.64141 R13 2.80079 -0.00122 0.00000 -0.00383 -0.00381 2.79698 R14 2.04121 -0.00001 0.00000 -0.00005 -0.00005 2.04116 R15 2.79853 -0.00201 0.00000 -0.00694 -0.00692 2.79161 R16 2.04290 -0.00042 0.00000 -0.00226 -0.00226 2.04064 R17 2.94910 -0.00142 0.00000 -0.00553 -0.00546 2.94365 R18 2.06630 -0.00057 0.00000 -0.00087 -0.00087 2.06543 R19 2.07494 -0.00020 0.00000 -0.00057 -0.00057 2.07438 R20 2.06981 -0.00109 0.00000 -0.00380 -0.00380 2.06601 R21 2.07530 0.00004 0.00000 -0.00041 -0.00041 2.07489 R22 2.65106 -0.00176 0.00000 -0.00875 -0.00880 2.64226 R23 2.27673 -0.00530 0.00000 -0.00666 -0.00666 2.27007 R24 2.64787 -0.00095 0.00000 -0.00110 -0.00115 2.64672 R25 2.27763 -0.00561 0.00000 -0.00791 -0.00791 2.26973 A1 2.06137 0.00206 0.00000 0.00768 0.00763 2.06900 A2 2.09032 -0.00069 0.00000 -0.00289 -0.00287 2.08745 A3 2.10449 -0.00129 0.00000 -0.00382 -0.00379 2.10070 A4 2.07776 -0.00172 0.00000 -0.00988 -0.01003 2.06773 A5 2.08519 0.00068 0.00000 0.00512 0.00520 2.09038 A6 2.09347 0.00100 0.00000 0.00317 0.00322 2.09669 A7 1.66159 -0.00017 0.00000 -0.00163 -0.00153 1.66005 A8 2.06830 0.00060 0.00000 0.00924 0.00914 2.07744 A9 2.09521 -0.00085 0.00000 -0.01059 -0.01061 2.08459 A10 1.74043 0.00042 0.00000 0.00233 0.00223 1.74266 A11 1.71229 -0.00023 0.00000 0.00017 0.00014 1.71243 A12 2.02832 0.00024 0.00000 0.00091 0.00103 2.02935 A13 1.65088 -0.00166 0.00000 -0.01162 -0.01137 1.63951 A14 2.10503 -0.00114 0.00000 -0.01573 -0.01581 2.08923 A15 2.07947 0.00125 0.00000 0.00737 0.00731 2.08678 A16 1.70230 0.00119 0.00000 0.02498 0.02477 1.72707 A17 1.71775 0.00014 0.00000 -0.00126 -0.00128 1.71647 A18 2.02586 0.00004 0.00000 0.00352 0.00359 2.02945 A19 1.88164 -0.00015 0.00000 -0.00549 -0.00549 1.87616 A20 1.74347 0.00059 0.00000 0.00467 0.00464 1.74811 A21 1.57399 -0.00069 0.00000 0.00370 0.00375 1.57774 A22 1.87193 -0.00032 0.00000 -0.00176 -0.00180 1.87013 A23 2.20111 0.00061 0.00000 0.00513 0.00520 2.20631 A24 2.08214 -0.00010 0.00000 -0.00506 -0.00510 2.07704 A25 1.84685 0.00012 0.00000 0.01003 0.00992 1.85678 A26 1.70845 0.00039 0.00000 0.01126 0.01131 1.71976 A27 1.61933 -0.00051 0.00000 -0.02129 -0.02125 1.59808 A28 1.87854 -0.00047 0.00000 -0.00444 -0.00458 1.87396 A29 2.20361 0.00027 0.00000 0.00445 0.00459 2.20820 A30 2.08217 0.00025 0.00000 0.00147 0.00149 2.08366 A31 1.96650 -0.00054 0.00000 0.00274 0.00218 1.96868 A32 1.92857 0.00035 0.00000 0.00482 0.00500 1.93357 A33 1.86990 0.00031 0.00000 -0.00659 -0.00641 1.86349 A34 1.95043 0.00004 0.00000 -0.00320 -0.00303 1.94740 A35 1.91008 -0.00006 0.00000 -0.00170 -0.00155 1.90853 A36 1.83158 -0.00006 0.00000 0.00371 0.00363 1.83521 A37 1.96867 0.00091 0.00000 0.00117 0.00077 1.96944 A38 1.94226 -0.00009 0.00000 -0.00705 -0.00692 1.93535 A39 1.84367 -0.00021 0.00000 0.00990 0.00998 1.85365 A40 1.95304 -0.00071 0.00000 -0.00305 -0.00294 1.95010 A41 1.90181 -0.00007 0.00000 0.00237 0.00242 1.90424 A42 1.84641 0.00016 0.00000 -0.00254 -0.00257 1.84384 A43 1.88330 0.00081 0.00000 0.00407 0.00408 1.88738 A44 2.28546 -0.00200 0.00000 -0.01354 -0.01354 2.27192 A45 2.11435 0.00119 0.00000 0.00944 0.00943 2.12379 A46 1.88124 0.00102 0.00000 0.00440 0.00439 1.88562 A47 2.28623 -0.00196 0.00000 -0.01089 -0.01090 2.27533 A48 2.11536 0.00094 0.00000 0.00669 0.00668 2.12204 A49 1.90258 -0.00103 0.00000 -0.00406 -0.00413 1.89845 D1 -0.01544 -0.00013 0.00000 -0.00130 -0.00137 -0.01680 D2 -2.91051 -0.00007 0.00000 0.00544 0.00539 -2.90512 D3 2.88012 0.00005 0.00000 0.00251 0.00248 2.88260 D4 -0.01496 0.00011 0.00000 0.00926 0.00924 -0.00572 D5 1.18556 0.00081 0.00000 0.00656 0.00653 1.19209 D6 -0.63001 0.00029 0.00000 0.00269 0.00272 -0.62730 D7 2.97433 0.00024 0.00000 0.00341 0.00345 2.97778 D8 -1.70792 0.00053 0.00000 0.00256 0.00250 -1.70542 D9 2.75969 0.00001 0.00000 -0.00131 -0.00131 2.75838 D10 0.08085 -0.00003 0.00000 -0.00058 -0.00057 0.08027 D11 -1.18049 -0.00029 0.00000 0.00292 0.00293 -1.17756 D12 0.59199 -0.00015 0.00000 0.02199 0.02190 0.61389 D13 -2.96587 0.00027 0.00000 0.00971 0.00970 -2.95617 D14 1.71339 -0.00040 0.00000 -0.00359 -0.00358 1.70981 D15 -2.79731 -0.00026 0.00000 0.01548 0.01539 -2.78192 D16 -0.07199 0.00016 0.00000 0.00321 0.00320 -0.06879 D17 -0.96938 -0.00105 0.00000 -0.00611 -0.00621 -0.97559 D18 -2.92162 -0.00090 0.00000 -0.00439 -0.00441 -2.92604 D19 1.27029 -0.00071 0.00000 -0.00046 -0.00048 1.26981 D20 1.12707 -0.00039 0.00000 0.00352 0.00332 1.13039 D21 -0.82517 -0.00024 0.00000 0.00524 0.00512 -0.82005 D22 -2.91645 -0.00005 0.00000 0.00917 0.00906 -2.90739 D23 -3.08798 -0.00010 0.00000 0.00511 0.00501 -3.08297 D24 1.24296 0.00006 0.00000 0.00683 0.00681 1.24977 D25 -0.84832 0.00024 0.00000 0.01076 0.01075 -0.83757 D26 0.67229 0.00034 0.00000 -0.02848 -0.02845 0.64384 D27 2.88403 0.00003 0.00000 -0.03739 -0.03737 2.84666 D28 -1.40339 0.00006 0.00000 -0.03830 -0.03826 -1.44165 D29 -1.09750 0.00013 0.00000 -0.03056 -0.03060 -1.12811 D30 1.11423 -0.00018 0.00000 -0.03947 -0.03952 1.07471 D31 3.11000 -0.00015 0.00000 -0.04038 -0.04041 3.06959 D32 -2.91459 0.00009 0.00000 -0.03231 -0.03231 -2.94690 D33 -0.70285 -0.00022 0.00000 -0.04122 -0.04123 -0.74409 D34 1.29291 -0.00019 0.00000 -0.04213 -0.04211 1.25080 D35 1.05972 -0.00067 0.00000 0.00058 0.00062 1.06034 D36 2.99566 -0.00101 0.00000 0.00241 0.00246 2.99811 D37 -1.19157 -0.00079 0.00000 0.00144 0.00141 -1.19016 D38 -1.06483 0.00063 0.00000 0.01467 0.01493 -1.04990 D39 0.87111 0.00029 0.00000 0.01650 0.01676 0.88787 D40 2.96707 0.00051 0.00000 0.01553 0.01572 2.98279 D41 -3.12238 0.00027 0.00000 0.00538 0.00545 -3.11693 D42 -1.18644 -0.00006 0.00000 0.00721 0.00728 -1.17916 D43 0.90952 0.00015 0.00000 0.00624 0.00624 0.91576 D44 -0.48494 0.00060 0.00000 -0.04726 -0.04717 -0.53210 D45 -2.68053 0.00068 0.00000 -0.04889 -0.04876 -2.72929 D46 1.61669 0.00040 0.00000 -0.05210 -0.05204 1.56466 D47 1.25873 -0.00090 0.00000 -0.04919 -0.04930 1.20942 D48 -0.93687 -0.00082 0.00000 -0.05083 -0.05090 -0.98777 D49 -2.92283 -0.00109 0.00000 -0.05404 -0.05417 -2.97700 D50 3.06073 -0.00010 0.00000 -0.03641 -0.03641 3.02432 D51 0.86514 -0.00002 0.00000 -0.03805 -0.03800 0.82713 D52 -1.12082 -0.00029 0.00000 -0.04125 -0.04128 -1.16210 D53 -0.04789 -0.00059 0.00000 -0.00349 -0.00343 -0.05133 D54 -1.86073 -0.00090 0.00000 -0.01835 -0.01827 -1.87901 D55 1.79662 -0.00104 0.00000 -0.02129 -0.02123 1.77538 D56 1.81582 -0.00013 0.00000 -0.00127 -0.00126 1.81456 D57 0.00297 -0.00044 0.00000 -0.01614 -0.01610 -0.01312 D58 -2.62286 -0.00057 0.00000 -0.01907 -0.01906 -2.64192 D59 -1.85956 0.00015 0.00000 -0.00650 -0.00653 -1.86608 D60 2.61079 -0.00016 0.00000 -0.02137 -0.02137 2.58942 D61 -0.01505 -0.00030 0.00000 -0.02430 -0.02433 -0.03937 D62 1.88962 0.00032 0.00000 -0.00007 -0.00009 1.88953 D63 -1.23899 0.00022 0.00000 0.00240 0.00236 -1.23663 D64 -0.07019 0.00035 0.00000 0.00459 0.00460 -0.06560 D65 3.08438 0.00024 0.00000 0.00705 0.00705 3.09143 D66 -2.72101 -0.00017 0.00000 0.00580 0.00577 -2.71524 D67 0.43356 -0.00028 0.00000 0.00827 0.00823 0.44179 D68 -1.84476 0.00021 0.00000 0.00812 0.00823 -1.83653 D69 1.26745 0.00015 0.00000 0.01629 0.01634 1.28379 D70 0.06526 0.00037 0.00000 0.02215 0.02213 0.08739 D71 -3.10571 0.00030 0.00000 0.03032 0.03024 -3.07547 D72 2.73332 0.00052 0.00000 0.02605 0.02610 2.75942 D73 -0.43765 0.00045 0.00000 0.03422 0.03421 -0.40345 D74 -0.12490 0.00042 0.00000 0.05224 0.05227 -0.07264 D75 -2.33089 0.00038 0.00000 0.06332 0.06336 -2.26753 D76 1.91664 0.00065 0.00000 0.06674 0.06673 1.98337 D77 2.05884 0.00050 0.00000 0.05829 0.05826 2.11709 D78 -0.14715 0.00046 0.00000 0.06937 0.06935 -0.07780 D79 -2.18281 0.00073 0.00000 0.07280 0.07272 -2.11009 D80 -2.20329 0.00041 0.00000 0.05992 0.05998 -2.14331 D81 1.87391 0.00038 0.00000 0.07100 0.07108 1.94498 D82 -0.16175 0.00065 0.00000 0.07443 0.07444 -0.08731 D83 0.11244 -0.00020 0.00000 0.00926 0.00918 0.12162 D84 -3.04061 -0.00013 0.00000 0.00688 0.00678 -3.03383 D85 -0.11043 -0.00009 0.00000 -0.01922 -0.01922 -0.12965 D86 3.05709 0.00002 0.00000 -0.02607 -0.02612 3.03097 Item Value Threshold Converged? Maximum Force 0.007306 0.000450 NO RMS Force 0.001229 0.000300 NO Maximum Displacement 0.124588 0.001800 NO RMS Displacement 0.024042 0.001200 NO Predicted change in Energy=-6.796131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731872 2.399310 0.697880 2 6 0 0.706833 2.405541 -0.708073 3 6 0 -0.085123 1.505786 1.370386 4 6 0 -0.126377 1.495600 -1.363383 5 6 0 1.051442 -0.351030 0.702139 6 6 0 1.088636 -0.340793 -0.695100 7 6 0 -1.462607 1.128549 -0.753895 8 1 0 -0.035110 1.362881 -2.436317 9 6 0 -1.453412 1.190298 0.802566 10 1 0 -1.799145 0.153571 -1.115504 11 1 0 -2.195915 1.847248 -1.142097 12 1 0 -1.858454 0.276911 1.246339 13 1 0 -2.116868 1.999947 1.134021 14 1 0 0.031155 1.379213 2.441904 15 6 0 0.092182 -1.403551 1.105511 16 1 0 1.865247 -0.101382 1.367038 17 6 0 0.169475 -1.395941 -1.168489 18 1 0 1.924592 -0.049695 -1.313597 19 8 0 -0.482812 -1.935513 -0.052687 20 1 0 1.532971 2.914559 1.223339 21 1 0 1.484136 2.928997 -1.259590 22 8 0 -0.065987 -1.780495 -2.281721 23 8 0 -0.218068 -1.791297 2.199333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406189 0.000000 3 C 1.384966 2.399322 0.000000 4 C 2.408752 1.397019 2.734100 0.000000 5 C 2.768847 3.115468 2.277301 3.010595 0.000000 6 C 3.094485 2.772777 3.008953 2.301130 1.397771 7 C 2.922023 2.517792 2.559753 1.513841 3.260311 8 H 3.389047 2.150453 3.809713 1.084956 3.737377 9 C 2.499627 2.902672 1.514651 2.558431 2.942800 10 H 3.838978 3.393715 3.308475 2.158852 3.418229 11 H 3.501746 2.987644 3.299184 2.110833 4.333470 12 H 3.393401 3.864128 2.161070 3.360944 3.026211 13 H 2.909473 3.395748 2.104293 3.233179 3.968854 14 H 2.138510 3.381160 1.085215 3.810325 2.657350 15 C 3.877772 4.263340 2.926745 3.814221 1.480097 16 H 2.825911 3.454370 2.527240 3.737930 1.080136 17 C 4.266562 3.866782 3.864030 2.913164 2.317100 18 H 3.386184 2.806738 3.696247 2.568441 2.217292 19 O 4.563934 4.548576 3.745108 3.690191 2.331155 20 H 1.087818 2.161470 2.150463 3.384968 3.341794 21 H 2.162905 1.087372 3.377111 2.158507 3.846321 22 O 5.194745 4.538339 4.913034 3.402910 3.492197 23 O 4.551695 5.188632 3.402290 4.848200 2.434669 6 7 8 9 10 6 C 0.000000 7 C 2.944701 0.000000 8 H 2.682750 2.218829 0.000000 9 C 3.324042 1.557712 3.540018 0.000000 10 H 2.959800 1.092978 2.513722 2.207561 0.000000 11 H 3.971852 1.097712 2.564897 2.182799 1.739735 12 H 3.582748 2.209732 4.250396 1.093284 2.365804 13 H 4.370355 2.179820 4.181732 1.097983 2.927526 14 H 3.730614 3.536564 4.878699 2.219698 4.184178 15 C 2.316155 3.505180 4.495986 3.034582 3.306758 16 H 2.216496 4.133485 4.496769 3.605630 4.433484 17 C 1.477258 3.034572 3.043080 3.634206 2.505845 18 H 1.079860 3.629688 2.663888 4.174522 3.734538 19 O 2.329223 3.292441 4.094085 3.382931 2.688231 20 H 3.804623 4.009086 4.273133 3.473990 4.918967 21 H 3.341646 3.490077 2.479015 3.988076 4.301592 22 O 2.433776 3.570342 3.147326 4.501488 2.846843 23 O 3.491301 4.335427 5.609952 3.516666 4.155774 11 12 13 14 15 11 H 0.000000 12 H 2.878275 0.000000 13 H 2.282604 1.745923 0.000000 14 H 4.245465 2.493004 2.590343 0.000000 15 C 4.566708 2.578519 4.057648 3.087628 0.000000 16 H 5.156157 3.744812 4.508561 2.590635 2.215355 17 C 4.014230 3.569639 4.696911 4.555826 2.275326 18 H 4.539425 4.579451 5.150268 4.441922 3.323061 19 O 4.293113 2.911130 4.423376 4.180258 1.398222 20 H 4.543020 4.296449 3.763750 2.469340 4.553661 21 H 3.837547 4.948348 4.422639 4.267792 5.128568 22 O 4.358424 4.460164 5.492281 5.683822 3.411810 23 O 5.321282 2.806518 4.371940 3.189527 1.201270 16 17 18 19 20 16 H 0.000000 17 C 3.313672 0.000000 18 H 2.681790 2.216725 0.000000 19 O 3.300460 1.400582 3.307839 0.000000 20 H 3.037590 5.114721 3.921251 5.405073 0.000000 21 H 4.028352 4.521252 3.011565 5.384140 2.483451 22 O 4.456740 1.201087 2.809864 2.272965 6.073355 23 O 2.808688 3.413022 4.468204 2.272109 5.115054 21 22 23 21 H 0.000000 22 O 5.062307 0.000000 23 O 6.094491 4.483647 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346537 0.597544 -0.745338 2 6 0 -2.302047 -0.805793 -0.667659 3 6 0 -1.463116 1.331540 0.028579 4 6 0 -1.354458 -1.396645 0.171763 5 6 0 0.395716 0.686047 -1.117799 6 6 0 0.434775 -0.711095 -1.102547 7 6 0 -0.985519 -0.724289 1.476959 8 1 0 -1.185120 -2.466961 0.118116 9 6 0 -1.103033 0.827574 1.410797 10 1 0 0.007645 -1.038441 1.807921 11 1 0 -1.676608 -1.109276 2.237980 12 1 0 -0.198976 1.318172 1.781290 13 1 0 -1.911981 1.155438 2.076886 14 1 0 -1.377040 2.401639 -0.130080 15 6 0 1.450181 1.162252 -0.194750 16 1 0 0.107896 1.310357 -1.950920 17 6 0 1.522494 -1.111911 -0.186846 18 1 0 0.151026 -1.370759 -1.909038 19 8 0 2.033442 0.046117 0.412765 20 1 0 -2.894532 1.073774 -1.555433 21 1 0 -2.819311 -1.404481 -1.413574 22 8 0 1.950766 -2.201219 0.082597 23 8 0 1.804075 2.280000 0.066875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960601 0.8577788 0.6611789 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3688925647 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.74D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000963 0.001344 -0.000496 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679100218 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0091 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 0.002846699 0.004044997 -0.005263032 2 6 -0.003301868 -0.002708270 -0.000169237 3 6 -0.002870323 -0.002797418 0.001757947 4 6 0.003513142 0.003421652 0.003999048 5 6 0.000358152 0.000142833 -0.000120564 6 6 -0.000162471 0.000068901 0.000512887 7 6 0.000251835 -0.000422154 0.000112977 8 1 -0.000016534 -0.000128081 -0.001689339 9 6 -0.000064280 0.000255628 -0.000082251 10 1 -0.000235821 -0.000186921 -0.000347662 11 1 0.000178302 0.000418249 0.000141618 12 1 0.000159512 -0.000375324 -0.000130446 13 1 -0.000121400 -0.000195127 0.000224504 14 1 -0.000355628 -0.000309496 0.001597862 15 6 0.001126613 0.000612897 -0.000476164 16 1 0.000121564 0.000057076 -0.000137625 17 6 0.000595430 0.000783978 0.000752054 18 1 0.000092076 -0.000100446 -0.000086676 19 8 -0.000611394 -0.000705042 -0.000263384 20 1 0.000127279 -0.000115988 -0.000133623 21 1 0.000142967 -0.000150188 -0.000086721 22 8 -0.000816580 -0.000848549 -0.001516008 23 8 -0.000957272 -0.000763205 0.001403837 ------------------------------------------------------------------- Cartesian Forces: Max 0.005263032 RMS 0.001466777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005167266 RMS 0.000673096 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 20 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03178 -0.00262 0.00261 0.00945 0.01364 Eigenvalues --- 0.01409 0.01597 0.01868 0.02003 0.02615 Eigenvalues --- 0.02743 0.02839 0.03089 0.03559 0.03688 Eigenvalues --- 0.03807 0.03961 0.04050 0.04102 0.04242 Eigenvalues --- 0.04414 0.04635 0.05701 0.05827 0.06996 Eigenvalues --- 0.07130 0.07274 0.07768 0.07990 0.08296 Eigenvalues --- 0.10553 0.10639 0.10836 0.10875 0.11555 Eigenvalues --- 0.12325 0.16065 0.16329 0.18358 0.21053 Eigenvalues --- 0.21228 0.22277 0.23622 0.24516 0.25299 Eigenvalues --- 0.25748 0.27442 0.28456 0.28532 0.28978 Eigenvalues --- 0.29000 0.29249 0.29424 0.29452 0.30258 Eigenvalues --- 0.30544 0.32271 0.34724 0.34792 0.37251 Eigenvalues --- 0.74360 0.77896 1.027701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D58 D60 D44 1 0.58669 0.56233 -0.14629 0.14191 0.13042 D12 D6 D15 D9 D26 1 -0.12733 0.12342 -0.11968 0.11423 -0.11420 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.29307 0.03800 -0.00001 -0.03178 2 R2 -0.05616 -0.11367 0.00129 -0.00262 3 R3 -0.00252 0.00260 0.00013 0.00261 4 R4 -0.05135 -0.05107 0.00031 0.00945 5 R5 -0.00273 0.00052 -0.00008 0.01364 6 R6 -0.29228 0.56233 0.00008 0.01409 7 R7 -0.02585 -0.00054 -0.00027 0.01597 8 R8 -0.17090 0.04216 0.00009 0.01868 9 R9 -0.28088 0.58669 -0.00011 0.02003 10 R10 -0.02498 -0.01502 0.00002 0.02615 11 R11 -0.17102 0.04024 0.00034 0.02743 12 R12 0.08344 -0.08925 0.00020 0.02839 13 R13 -0.01353 -0.01034 0.00012 0.03089 14 R14 -0.01925 -0.00223 0.00010 0.03559 15 R15 -0.01494 -0.01072 0.00036 0.03688 16 R16 -0.01938 -0.00297 0.00004 0.03807 17 R17 0.02449 0.00890 0.00014 0.03961 18 R18 -0.01303 0.00238 0.00025 0.04050 19 R19 -0.01009 0.00208 0.00027 0.04102 20 R20 -0.01289 0.00032 -0.00003 0.04242 21 R21 -0.00997 0.00232 0.00016 0.04414 22 R22 -0.09918 0.00696 -0.00014 0.04635 23 R23 -0.05006 0.00066 0.00015 0.05701 24 R24 -0.09811 0.01048 0.00022 0.05827 25 R25 -0.05014 0.00069 -0.00036 0.06996 26 A1 -0.02161 0.03406 -0.00016 0.07130 27 A2 0.00904 -0.02005 0.00000 0.07274 28 A3 -0.00601 -0.01143 0.00009 0.07768 29 A4 -0.02281 0.02337 0.00065 0.07990 30 A5 0.01020 -0.01485 -0.00045 0.08296 31 A6 -0.00735 -0.00631 0.00057 0.10553 32 A7 -0.05594 -0.03275 -0.00058 0.10639 33 A8 0.00950 0.02758 -0.00023 0.10836 34 A9 -0.11030 0.02738 -0.00019 0.10875 35 A10 0.01099 -0.05965 -0.00017 0.11555 36 A11 -0.01779 -0.03135 -0.00085 0.12325 37 A12 0.12721 0.00101 -0.00001 0.16065 38 A13 -0.06084 -0.04031 0.00001 0.16329 39 A14 0.01086 0.01937 -0.00185 0.18358 40 A15 -0.11007 0.02778 0.00047 0.21053 41 A16 0.00823 -0.06496 -0.00013 0.21228 42 A17 -0.01675 -0.02634 0.00122 0.22277 43 A18 0.12629 0.00782 0.00079 0.23622 44 A19 0.02908 -0.01772 -0.00160 0.24516 45 A20 -0.05332 -0.05052 0.00060 0.25299 46 A21 -0.07986 -0.06308 0.00605 0.25748 47 A22 -0.03491 0.02108 0.00244 0.27442 48 A23 0.06877 0.01922 -0.00017 0.28456 49 A24 0.02379 0.03109 0.00034 0.28532 50 A25 0.02432 -0.01953 -0.00018 0.28978 51 A26 -0.06436 -0.04219 -0.00084 0.29000 52 A27 -0.07163 -0.06573 0.00024 0.29249 53 A28 -0.03373 0.01342 0.00052 0.29424 54 A29 0.06690 0.02289 -0.00031 0.29452 55 A30 0.02434 0.03044 0.00046 0.30258 56 A31 0.02590 0.01406 -0.00018 0.30544 57 A32 -0.07481 0.01077 0.00148 0.32271 58 A33 0.05193 -0.01815 0.00023 0.34724 59 A34 0.04933 0.00385 0.00054 0.34792 60 A35 -0.04596 -0.01308 -0.00093 0.37251 61 A36 -0.00885 -0.00009 0.00003 0.74360 62 A37 0.02444 0.01963 0.00264 0.77896 63 A38 -0.07585 0.00702 -0.00214 1.02770 64 A39 0.05184 -0.01703 0.000001000.00000 65 A40 0.05220 0.00068 0.000001000.00000 66 A41 -0.04771 -0.01212 0.000001000.00000 67 A42 -0.00715 -0.00109 0.000001000.00000 68 A43 0.01201 -0.00957 0.000001000.00000 69 A44 -0.19864 0.01309 0.000001000.00000 70 A45 0.18483 -0.00345 0.000001000.00000 71 A46 0.01104 -0.00547 0.000001000.00000 72 A47 -0.19774 0.01166 0.000001000.00000 73 A48 0.18418 -0.00613 0.000001000.00000 74 A49 0.03396 -0.01138 0.000001000.00000 75 D1 -0.00480 -0.00106 0.000001000.00000 76 D2 0.08369 -0.00992 0.000001000.00000 77 D3 -0.09056 0.00921 0.000001000.00000 78 D4 -0.00207 0.00035 0.000001000.00000 79 D5 0.01251 0.04073 0.000001000.00000 80 D6 0.03076 0.12342 0.000001000.00000 81 D7 -0.06537 -0.00957 0.000001000.00000 82 D8 0.09680 0.03154 0.000001000.00000 83 D9 0.11506 0.11423 0.000001000.00000 84 D10 0.01893 -0.01876 0.000001000.00000 85 D11 -0.00946 -0.03110 0.000001000.00000 86 D12 -0.03421 -0.12733 0.000001000.00000 87 D13 0.06711 0.01828 0.000001000.00000 88 D14 -0.09567 -0.02346 0.000001000.00000 89 D15 -0.12041 -0.11968 0.000001000.00000 90 D16 -0.01909 0.02592 0.000001000.00000 91 D17 -0.03038 0.00568 0.000001000.00000 92 D18 0.02051 0.00898 0.000001000.00000 93 D19 0.01883 -0.00399 0.000001000.00000 94 D20 -0.03253 0.01356 0.000001000.00000 95 D21 0.01837 0.01686 0.000001000.00000 96 D22 0.01668 0.00389 0.000001000.00000 97 D23 0.09858 -0.00935 0.000001000.00000 98 D24 0.14948 -0.00605 0.000001000.00000 99 D25 0.14779 -0.01902 0.000001000.00000 100 D26 -0.00166 -0.11420 0.000001000.00000 101 D27 0.02644 -0.09234 0.000001000.00000 102 D28 0.00927 -0.09953 0.000001000.00000 103 D29 0.05497 -0.04767 0.000001000.00000 104 D30 0.08308 -0.02581 0.000001000.00000 105 D31 0.06591 -0.03300 0.000001000.00000 106 D32 0.03078 0.02125 0.000001000.00000 107 D33 0.05888 0.04312 0.000001000.00000 108 D34 0.04171 0.03593 0.000001000.00000 109 D35 0.04968 -0.01630 0.000001000.00000 110 D36 -0.00400 -0.02291 0.000001000.00000 111 D37 -0.00037 -0.00934 0.000001000.00000 112 D38 0.05076 -0.01580 0.000001000.00000 113 D39 -0.00292 -0.02241 0.000001000.00000 114 D40 0.00071 -0.00884 0.000001000.00000 115 D41 -0.07874 -0.00076 0.000001000.00000 116 D42 -0.13242 -0.00738 0.000001000.00000 117 D43 -0.12879 0.00620 0.000001000.00000 118 D44 0.02839 0.13042 0.000001000.00000 119 D45 0.00204 0.10588 0.000001000.00000 120 D46 0.02125 0.11059 0.000001000.00000 121 D47 -0.03561 0.04850 0.000001000.00000 122 D48 -0.06196 0.02396 0.000001000.00000 123 D49 -0.04274 0.02867 0.000001000.00000 124 D50 -0.01434 -0.01520 0.000001000.00000 125 D51 -0.04069 -0.03974 0.000001000.00000 126 D52 -0.02148 -0.03503 0.000001000.00000 127 D53 -0.01571 0.00238 0.000001000.00000 128 D54 0.05944 0.05213 0.000001000.00000 129 D55 -0.05792 -0.09076 0.000001000.00000 130 D56 -0.07852 -0.05314 0.000001000.00000 131 D57 -0.00337 -0.00339 0.000001000.00000 132 D58 -0.12073 -0.14629 0.000001000.00000 133 D59 0.03217 0.09216 0.000001000.00000 134 D60 0.10732 0.14191 0.000001000.00000 135 D61 -0.01004 -0.00099 0.000001000.00000 136 D62 -0.04504 0.00314 0.000001000.00000 137 D63 0.08976 -0.00196 0.000001000.00000 138 D64 -0.04412 0.03630 0.000001000.00000 139 D65 0.09068 0.03119 0.000001000.00000 140 D66 -0.16341 -0.09224 0.000001000.00000 141 D67 -0.02860 -0.09734 0.000001000.00000 142 D68 0.05804 0.00315 0.000001000.00000 143 D69 -0.07813 0.00632 0.000001000.00000 144 D70 0.05009 -0.03071 0.000001000.00000 145 D71 -0.08608 -0.02754 0.000001000.00000 146 D72 0.17404 0.09797 0.000001000.00000 147 D73 0.03787 0.10114 0.000001000.00000 148 D74 -0.01969 -0.00597 0.000001000.00000 149 D75 0.02082 -0.03155 0.000001000.00000 150 D76 0.02849 -0.02314 0.000001000.00000 151 D77 -0.06018 0.02255 0.000001000.00000 152 D78 -0.01967 -0.00302 0.000001000.00000 153 D79 -0.01199 0.00539 0.000001000.00000 154 D80 -0.07031 0.01671 0.000001000.00000 155 D81 -0.02979 -0.00887 0.000001000.00000 156 D82 -0.02212 -0.00046 0.000001000.00000 157 D83 0.08068 -0.05796 0.000001000.00000 158 D84 -0.04426 -0.05319 0.000001000.00000 159 D85 -0.08325 0.05580 0.000001000.00000 160 D86 0.04389 0.05270 0.000001000.00000 RFO step: Lambda0=2.561509223D-09 Lambda=-3.18581133D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05695970 RMS(Int)= 0.00265760 Iteration 2 RMS(Cart)= 0.00308097 RMS(Int)= 0.00056047 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00056046 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65731 -0.00186 0.00000 -0.00496 -0.00530 2.65202 R2 2.61721 0.00517 0.00000 0.06187 0.06175 2.67895 R3 2.05568 -0.00003 0.00000 -0.00155 -0.00155 2.05413 R4 2.63998 -0.00390 0.00000 -0.05682 -0.05703 2.58296 R5 2.05484 0.00007 0.00000 0.00220 0.00220 2.05704 R6 4.30348 0.00016 0.00000 0.00801 0.00789 4.31136 R7 2.86227 -0.00037 0.00000 -0.00213 -0.00196 2.86032 R8 2.05076 0.00158 0.00000 0.02100 0.02100 2.07176 R9 4.34851 0.00028 0.00000 -0.01748 -0.01732 4.33119 R10 2.86074 0.00024 0.00000 0.00814 0.00817 2.86892 R11 2.05027 0.00168 0.00000 0.02351 0.02351 2.07378 R12 2.64141 0.00005 0.00000 -0.00275 -0.00241 2.63899 R13 2.79698 0.00058 0.00000 0.00438 0.00448 2.80145 R14 2.04116 0.00002 0.00000 0.00067 0.00067 2.04183 R15 2.79161 0.00074 0.00000 0.00103 0.00109 2.79270 R16 2.04064 0.00010 0.00000 -0.00073 -0.00073 2.03991 R17 2.94365 -0.00011 0.00000 -0.00057 -0.00030 2.94335 R18 2.06543 0.00036 0.00000 0.00460 0.00460 2.07003 R19 2.07438 0.00010 0.00000 0.00193 0.00193 2.07631 R20 2.06601 0.00020 0.00000 0.00072 0.00072 2.06673 R21 2.07489 0.00000 0.00000 -0.00102 -0.00102 2.07386 R22 2.64226 0.00074 0.00000 0.00370 0.00349 2.64575 R23 2.27007 0.00177 0.00000 0.00611 0.00611 2.27618 R24 2.64672 0.00048 0.00000 0.00320 0.00298 2.64970 R25 2.26973 0.00184 0.00000 0.00621 0.00621 2.27593 A1 2.06900 -0.00076 0.00000 0.00012 -0.00067 2.06833 A2 2.08745 0.00025 0.00000 0.00097 0.00107 2.08851 A3 2.10070 0.00045 0.00000 -0.00966 -0.00955 2.09115 A4 2.06773 0.00111 0.00000 0.00529 0.00459 2.07232 A5 2.09038 -0.00047 0.00000 -0.00895 -0.00841 2.08197 A6 2.09669 -0.00063 0.00000 0.00097 0.00118 2.09787 A7 1.66005 -0.00012 0.00000 0.00813 0.00861 1.66867 A8 2.07744 -0.00068 0.00000 0.00086 0.00007 2.07751 A9 2.08459 0.00080 0.00000 0.01172 0.01159 2.09618 A10 1.74266 0.00005 0.00000 -0.03394 -0.03477 1.70789 A11 1.71243 0.00000 0.00000 0.00753 0.00753 1.71996 A12 2.02935 -0.00007 0.00000 -0.00434 -0.00359 2.02576 A13 1.63951 0.00081 0.00000 0.01626 0.01702 1.65653 A14 2.08923 0.00046 0.00000 -0.01269 -0.01371 2.07552 A15 2.08678 -0.00035 0.00000 0.02573 0.02552 2.11230 A16 1.72707 -0.00063 0.00000 0.01856 0.01776 1.74483 A17 1.71647 0.00002 0.00000 -0.00933 -0.00932 1.70715 A18 2.02945 -0.00019 0.00000 -0.02334 -0.02243 2.00702 A19 1.87616 -0.00011 0.00000 -0.00844 -0.00899 1.86717 A20 1.74811 -0.00025 0.00000 -0.01484 -0.01473 1.73338 A21 1.57774 0.00032 0.00000 0.01563 0.01583 1.59357 A22 1.87013 0.00022 0.00000 -0.00234 -0.00249 1.86763 A23 2.20631 -0.00027 0.00000 0.00178 0.00212 2.20843 A24 2.07704 0.00004 0.00000 0.00351 0.00337 2.08041 A25 1.85678 -0.00002 0.00000 0.01283 0.01254 1.86931 A26 1.71976 0.00027 0.00000 0.00312 0.00304 1.72280 A27 1.59808 -0.00023 0.00000 -0.04445 -0.04416 1.55392 A28 1.87396 0.00001 0.00000 0.00473 0.00455 1.87851 A29 2.20820 0.00001 0.00000 0.00336 0.00340 2.21160 A30 2.08366 0.00000 0.00000 0.00877 0.00831 2.09197 A31 1.96868 0.00045 0.00000 0.01370 0.01039 1.97907 A32 1.93357 -0.00012 0.00000 0.00285 0.00375 1.93731 A33 1.86349 -0.00031 0.00000 -0.02447 -0.02355 1.83994 A34 1.94740 -0.00004 0.00000 0.00929 0.00987 1.95727 A35 1.90853 -0.00015 0.00000 -0.01593 -0.01474 1.89380 A36 1.83521 0.00013 0.00000 0.01232 0.01191 1.84712 A37 1.96944 -0.00057 0.00000 -0.00567 -0.00859 1.96085 A38 1.93535 0.00010 0.00000 -0.00426 -0.00333 1.93202 A39 1.85365 0.00025 0.00000 0.01721 0.01801 1.87166 A40 1.95010 0.00029 0.00000 -0.00607 -0.00560 1.94451 A41 1.90424 0.00003 0.00000 0.00775 0.00890 1.91313 A42 1.84384 -0.00008 0.00000 -0.00750 -0.00791 1.83593 A43 1.88738 -0.00020 0.00000 -0.00038 -0.00024 1.88714 A44 2.27192 0.00070 0.00000 0.00625 0.00605 2.27796 A45 2.12379 -0.00050 0.00000 -0.00620 -0.00641 2.11738 A46 1.88562 -0.00007 0.00000 -0.00352 -0.00338 1.88225 A47 2.27533 0.00064 0.00000 0.00903 0.00892 2.28425 A48 2.12204 -0.00057 0.00000 -0.00527 -0.00539 2.11666 A49 1.89845 0.00004 0.00000 -0.00015 -0.00019 1.89825 D1 -0.01680 0.00013 0.00000 0.03571 0.03546 0.01866 D2 -2.90512 0.00015 0.00000 0.04732 0.04657 -2.85855 D3 2.88260 -0.00008 0.00000 -0.00483 -0.00461 2.87799 D4 -0.00572 -0.00006 0.00000 0.00678 0.00650 0.00078 D5 1.19209 -0.00024 0.00000 -0.03102 -0.03078 1.16131 D6 -0.62730 -0.00007 0.00000 0.00356 0.00464 -0.62265 D7 2.97778 -0.00015 0.00000 -0.01485 -0.01408 2.96370 D8 -1.70542 0.00000 0.00000 0.00831 0.00784 -1.69758 D9 2.75838 0.00017 0.00000 0.04288 0.04326 2.80164 D10 0.08027 0.00009 0.00000 0.02447 0.02454 0.10481 D11 -1.17756 0.00015 0.00000 -0.01021 -0.01041 -1.18797 D12 0.61389 -0.00001 0.00000 0.01871 0.01752 0.63141 D13 -2.95617 -0.00029 0.00000 -0.01389 -0.01509 -2.97126 D14 1.70981 0.00015 0.00000 -0.02334 -0.02305 1.68677 D15 -2.78192 -0.00001 0.00000 0.00558 0.00488 -2.77704 D16 -0.06879 -0.00028 0.00000 -0.02702 -0.02773 -0.09652 D17 -0.97559 0.00077 0.00000 0.00679 0.00669 -0.96890 D18 -2.92604 0.00066 0.00000 0.01815 0.01806 -2.90798 D19 1.26981 0.00058 0.00000 0.01290 0.01305 1.28286 D20 1.13039 0.00004 0.00000 0.00273 0.00181 1.13220 D21 -0.82005 -0.00007 0.00000 0.01409 0.01318 -0.80687 D22 -2.90739 -0.00015 0.00000 0.00885 0.00818 -2.89921 D23 -3.08297 -0.00003 0.00000 -0.00846 -0.00870 -3.09168 D24 1.24977 -0.00013 0.00000 0.00290 0.00267 1.25244 D25 -0.83757 -0.00021 0.00000 -0.00234 -0.00234 -0.83991 D26 0.64384 -0.00053 0.00000 -0.10976 -0.10912 0.53472 D27 2.84666 -0.00050 0.00000 -0.12572 -0.12576 2.72090 D28 -1.44165 -0.00041 0.00000 -0.12718 -0.12682 -1.56847 D29 -1.12811 -0.00022 0.00000 -0.09918 -0.09851 -1.22662 D30 1.07471 -0.00019 0.00000 -0.11514 -0.11515 0.95956 D31 3.06959 -0.00009 0.00000 -0.11660 -0.11621 2.95338 D32 -2.94690 -0.00022 0.00000 -0.08779 -0.08722 -3.03412 D33 -0.74409 -0.00019 0.00000 -0.10375 -0.10385 -0.84794 D34 1.25080 -0.00010 0.00000 -0.10521 -0.10492 1.14588 D35 1.06034 0.00016 0.00000 -0.00859 -0.00835 1.05199 D36 2.99811 0.00026 0.00000 0.00118 0.00125 2.99936 D37 -1.19016 0.00024 0.00000 0.00207 0.00211 -1.18805 D38 -1.04990 -0.00038 0.00000 -0.00245 -0.00164 -1.05154 D39 0.88787 -0.00028 0.00000 0.00732 0.00795 0.89582 D40 2.98279 -0.00030 0.00000 0.00822 0.00881 2.99159 D41 -3.11693 -0.00003 0.00000 0.01964 0.01981 -3.09711 D42 -1.17916 0.00008 0.00000 0.02941 0.02941 -1.14975 D43 0.91576 0.00006 0.00000 0.03031 0.03027 0.94602 D44 -0.53210 -0.00035 0.00000 -0.12065 -0.12099 -0.65309 D45 -2.72929 -0.00055 0.00000 -0.14587 -0.14554 -2.87484 D46 1.56466 -0.00047 0.00000 -0.14839 -0.14849 1.41617 D47 1.20942 0.00034 0.00000 -0.09350 -0.09398 1.11544 D48 -0.98777 0.00014 0.00000 -0.11872 -0.11854 -1.10630 D49 -2.97700 0.00022 0.00000 -0.12124 -0.12149 -3.09849 D50 3.02432 -0.00004 0.00000 -0.10073 -0.10166 2.92266 D51 0.82713 -0.00023 0.00000 -0.12595 -0.12621 0.70092 D52 -1.16210 -0.00016 0.00000 -0.12847 -0.12916 -1.29126 D53 -0.05133 0.00058 0.00000 0.02316 0.02302 -0.02831 D54 -1.87901 0.00029 0.00000 0.01270 0.01270 -1.86630 D55 1.77538 0.00026 0.00000 -0.02393 -0.02392 1.75147 D56 1.81456 0.00034 0.00000 0.00189 0.00173 1.81629 D57 -0.01312 0.00005 0.00000 -0.00857 -0.00859 -0.02171 D58 -2.64192 0.00002 0.00000 -0.04520 -0.04520 -2.68712 D59 -1.86608 0.00038 0.00000 0.00835 0.00823 -1.85785 D60 2.58942 0.00009 0.00000 -0.00211 -0.00208 2.58734 D61 -0.03937 0.00006 0.00000 -0.03874 -0.03870 -0.07807 D62 1.88953 -0.00018 0.00000 -0.01533 -0.01568 1.87385 D63 -1.23663 -0.00004 0.00000 0.00994 0.00971 -1.22691 D64 -0.06560 -0.00003 0.00000 0.00066 0.00075 -0.06485 D65 3.09143 0.00012 0.00000 0.02593 0.02614 3.11757 D66 -2.71524 0.00006 0.00000 -0.00478 -0.00492 -2.72015 D67 0.44179 0.00020 0.00000 0.02049 0.02047 0.46226 D68 -1.83653 -0.00014 0.00000 -0.00283 -0.00257 -1.83911 D69 1.28379 -0.00014 0.00000 0.00983 0.01005 1.29384 D70 0.08739 -0.00005 0.00000 0.01358 0.01351 0.10091 D71 -3.07547 -0.00005 0.00000 0.02624 0.02614 -3.04933 D72 2.75942 -0.00002 0.00000 0.04535 0.04555 2.80497 D73 -0.40345 -0.00002 0.00000 0.05801 0.05817 -0.34527 D74 -0.07264 -0.00014 0.00000 0.14259 0.14261 0.06997 D75 -2.26753 -0.00006 0.00000 0.15771 0.15816 -2.10936 D76 1.98337 -0.00016 0.00000 0.16568 0.16567 2.14904 D77 2.11709 0.00002 0.00000 0.16457 0.16416 2.28125 D78 -0.07780 0.00010 0.00000 0.17969 0.17971 0.10191 D79 -2.11009 0.00000 0.00000 0.18765 0.18722 -1.92287 D80 -2.14331 0.00006 0.00000 0.17533 0.17538 -1.96794 D81 1.94498 0.00014 0.00000 0.19046 0.19093 2.13591 D82 -0.08731 0.00004 0.00000 0.19842 0.19844 0.11113 D83 0.12162 -0.00001 0.00000 0.00803 0.00790 0.12952 D84 -3.03383 -0.00012 0.00000 -0.01453 -0.01457 -3.04840 D85 -0.12965 0.00003 0.00000 -0.01304 -0.01289 -0.14254 D86 3.03097 0.00002 0.00000 -0.02458 -0.02427 3.00670 Item Value Threshold Converged? Maximum Force 0.005167 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.305745 0.001800 NO RMS Displacement 0.056973 0.001200 NO Predicted change in Energy=-1.845372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719105 2.430522 0.666151 2 6 0 0.707722 2.397425 -0.736799 3 6 0 -0.093453 1.507372 1.371311 4 6 0 -0.101355 1.493286 -1.366232 5 6 0 1.059783 -0.349441 0.717541 6 6 0 1.084770 -0.343435 -0.678718 7 6 0 -1.455948 1.173515 -0.759891 8 1 0 -0.025716 1.323437 -2.447762 9 6 0 -1.441125 1.126777 0.796890 10 1 0 -1.875827 0.260767 -1.196385 11 1 0 -2.118564 1.990199 -1.077990 12 1 0 -1.758090 0.148810 1.170014 13 1 0 -2.176486 1.838153 1.193832 14 1 0 0.017163 1.394298 2.456168 15 6 0 0.089539 -1.391897 1.129385 16 1 0 1.879629 -0.102530 1.376596 17 6 0 0.159213 -1.395856 -1.147497 18 1 0 1.902998 -0.027924 -1.308181 19 8 0 -0.499777 -1.919238 -0.025956 20 1 0 1.517573 2.954311 1.185437 21 1 0 1.501978 2.897967 -1.287732 22 8 0 -0.074122 -1.803467 -2.256513 23 8 0 -0.240349 -1.764336 2.226332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403386 0.000000 3 C 1.417641 2.424500 0.000000 4 C 2.383725 1.366843 2.737590 0.000000 5 C 2.801231 3.127991 2.281474 3.014299 0.000000 6 C 3.104387 2.767283 3.002717 2.291967 1.396495 7 C 2.888688 2.485951 2.551445 1.518165 3.291064 8 H 3.387749 2.149133 3.824099 1.097395 3.741119 9 C 2.526547 2.929896 1.513616 2.570683 2.905178 10 H 3.861418 3.383970 3.365107 2.167188 3.557144 11 H 3.359803 2.875784 3.214541 2.097412 4.335867 12 H 3.405375 3.843492 2.158062 3.314352 2.897136 13 H 3.002299 3.515505 2.116588 3.313462 3.935208 14 H 2.184180 3.417334 1.096329 3.825518 2.674043 15 C 3.901516 4.268929 2.915095 3.819532 1.482465 16 H 2.875395 3.477007 2.546540 3.740859 1.080492 17 C 4.271295 3.854674 3.851878 2.909103 2.320426 18 H 3.368017 2.763599 3.677312 2.516918 2.217642 19 O 4.570021 4.538384 3.722783 3.687872 2.334369 20 H 1.086998 2.158928 2.173381 3.356567 3.367978 21 H 2.156166 1.088537 3.398479 2.133065 3.842176 22 O 5.205558 4.535229 4.911531 3.414956 3.499276 23 O 4.577286 5.196079 3.384777 4.851591 2.443097 6 7 8 9 10 6 C 0.000000 7 C 2.960232 0.000000 8 H 2.672294 2.217419 0.000000 9 C 3.274001 1.557553 3.545394 0.000000 10 H 3.065644 1.095415 2.473484 2.216322 0.000000 11 H 3.983292 1.098736 2.588602 2.172463 1.750392 12 H 3.426655 2.205866 4.179613 1.093667 2.371969 13 H 4.347592 2.185853 4.260511 1.097441 2.879528 14 H 3.739921 3.544268 4.904629 2.225168 4.267252 15 C 2.314950 3.541078 4.492471 2.966008 3.464559 16 H 2.216788 4.161603 4.504379 3.588127 4.566800 17 C 1.477835 3.059518 3.019841 3.564463 2.624534 18 H 1.079476 3.609237 2.616248 4.116772 3.791485 19 O 2.328098 3.319344 4.074901 3.292631 2.831226 20 H 3.812810 3.974590 4.271021 3.499250 4.944029 21 H 3.324402 3.464343 2.481665 4.018037 4.286343 22 O 2.442163 3.607179 3.133121 4.447280 2.937870 23 O 3.494884 4.361901 5.606029 3.441468 4.300096 11 12 13 14 15 11 H 0.000000 12 H 2.928169 0.000000 13 H 2.277641 1.740547 0.000000 14 H 4.172134 2.521300 2.569552 0.000000 15 C 4.602912 2.406068 3.946169 3.086823 0.000000 16 H 5.137125 3.652238 4.500191 2.621974 2.219910 17 C 4.081479 3.381257 4.625595 4.559774 2.277951 18 H 4.505415 4.424506 5.136585 4.444031 3.330283 19 O 4.360154 2.700096 4.291530 4.172252 1.400069 20 H 4.390229 4.312893 3.859010 2.509906 4.575145 21 H 3.738497 4.922034 4.562068 4.299126 5.122536 22 O 4.467725 4.288149 5.439321 5.695910 3.414745 23 O 5.342543 2.660728 4.218129 3.177437 1.204504 16 17 18 19 20 16 H 0.000000 17 C 3.317162 0.000000 18 H 2.685915 2.222125 0.000000 19 O 3.305926 1.402159 3.315795 0.000000 20 H 3.084137 5.119734 3.906457 5.411899 0.000000 21 H 4.030415 4.501066 2.953315 5.366988 2.473860 22 O 4.462040 1.204371 2.821505 2.273757 6.084157 23 O 2.824528 3.417331 4.483508 2.272466 5.141924 21 22 23 21 H 0.000000 22 O 5.052337 0.000000 23 O 6.092735 4.486097 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361915 0.622825 -0.720703 2 6 0 -2.318114 -0.778090 -0.649911 3 6 0 -1.423325 1.368200 0.036376 4 6 0 -1.388703 -1.366308 0.161540 5 6 0 0.407849 0.677002 -1.135874 6 6 0 0.411572 -0.719045 -1.100671 7 6 0 -1.038520 -0.700074 1.479997 8 1 0 -1.212837 -2.449001 0.128030 9 6 0 -1.003747 0.854881 1.397071 10 1 0 -0.112002 -1.112276 1.894227 11 1 0 -1.835409 -0.994429 2.176806 12 1 0 -0.020709 1.247497 1.672020 13 1 0 -1.698797 1.278690 2.133051 14 1 0 -1.321211 2.447965 -0.123677 15 6 0 1.471960 1.136897 -0.211824 16 1 0 0.134929 1.298494 -1.976545 17 6 0 1.491030 -1.140800 -0.183670 18 1 0 0.079690 -1.385208 -1.882560 19 8 0 2.022933 0.011412 0.412599 20 1 0 -2.910022 1.103858 -1.526775 21 1 0 -2.834922 -1.365930 -1.406394 22 8 0 1.912766 -2.236121 0.086365 23 8 0 1.844646 2.249385 0.060765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1966244 0.8604325 0.6615385 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.5630781708 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.002049 -0.002532 0.010800 Ang= 1.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677397241 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 -0.010482432 -0.013562694 0.012385173 2 6 0.014927881 0.012304797 0.009173214 3 6 0.010652384 0.011496662 -0.005829393 4 6 -0.017064267 -0.015753297 -0.015377013 5 6 -0.000790494 -0.000259987 0.001008975 6 6 -0.000062707 0.000641085 -0.002286933 7 6 -0.000933185 0.001734454 -0.001139853 8 1 0.001075967 0.002131429 0.006284905 9 6 0.000122319 -0.001452898 -0.000339786 10 1 0.000803757 0.000530019 0.001381148 11 1 -0.000511633 -0.001175600 -0.000808421 12 1 -0.000508289 0.001212226 0.000751006 13 1 0.000187251 0.000702156 -0.000594403 14 1 0.000391478 0.001416390 -0.006112982 15 6 -0.001735338 -0.001307378 0.002474649 16 1 -0.000066314 0.000471950 -0.000291175 17 6 -0.000998488 -0.002085192 -0.002536960 18 1 0.001023618 -0.002277386 0.000283794 19 8 0.001713027 0.000085283 0.000761490 20 1 -0.000450734 0.000738102 0.000409374 21 1 -0.000233900 0.000708737 0.000496875 22 8 0.000675728 0.002662053 0.003351195 23 8 0.002264372 0.001039089 -0.003444880 ------------------------------------------------------------------- Cartesian Forces: Max 0.017064267 RMS 0.005569332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018665204 RMS 0.002450930 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03297 -0.00055 0.00168 0.00912 0.01374 Eigenvalues --- 0.01412 0.01612 0.01866 0.02001 0.02616 Eigenvalues --- 0.02771 0.02839 0.03075 0.03560 0.03744 Eigenvalues --- 0.03808 0.03953 0.04061 0.04102 0.04259 Eigenvalues --- 0.04420 0.04647 0.05700 0.05825 0.07003 Eigenvalues --- 0.07128 0.07259 0.07773 0.08012 0.08305 Eigenvalues --- 0.10475 0.10610 0.10803 0.10838 0.11564 Eigenvalues --- 0.12341 0.16048 0.16339 0.18475 0.21062 Eigenvalues --- 0.21220 0.22309 0.23650 0.24611 0.25294 Eigenvalues --- 0.27066 0.27921 0.28460 0.28561 0.28979 Eigenvalues --- 0.29051 0.29265 0.29427 0.29454 0.30258 Eigenvalues --- 0.30526 0.32279 0.34723 0.34805 0.37263 Eigenvalues --- 0.74358 0.77949 1.027941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D58 D60 R2 1 0.58207 0.55773 -0.15996 0.13944 -0.12808 D6 D12 D73 D44 D15 1 0.12185 -0.12077 0.11978 0.11925 -0.11815 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.29058 0.03729 0.00156 -0.03297 2 R2 -0.03950 -0.12808 -0.00001 -0.00055 3 R3 -0.00286 0.00321 -0.00001 0.00168 4 R4 -0.06507 -0.03219 -0.00024 0.00912 5 R5 -0.00214 0.00009 0.00058 0.01374 6 R6 -0.29327 0.55773 -0.00058 0.01412 7 R7 -0.02608 -0.00119 0.00066 0.01612 8 R8 -0.16500 0.03583 -0.00031 0.01866 9 R9 -0.28915 0.58207 0.00008 0.02001 10 R10 -0.02305 -0.01473 -0.00042 0.02616 11 R11 -0.16451 0.03354 -0.00114 0.02771 12 R12 0.08386 -0.08702 -0.00051 0.02839 13 R13 -0.01193 -0.00976 -0.00007 0.03075 14 R14 -0.01879 -0.00226 -0.00072 0.03560 15 R15 -0.01457 -0.01125 -0.00144 0.03744 16 R16 -0.01926 -0.00342 0.00073 0.03808 17 R17 0.02389 0.00886 -0.00075 0.03953 18 R18 -0.01170 0.00174 0.00091 0.04061 19 R19 -0.00946 0.00182 -0.00075 0.04102 20 R20 -0.01251 -0.00038 0.00113 0.04259 21 R21 -0.01006 0.00240 -0.00082 0.04420 22 R22 -0.09793 0.00628 0.00136 0.04647 23 R23 -0.04829 -0.00004 0.00004 0.05700 24 R24 -0.09745 0.01099 -0.00023 0.05825 25 R25 -0.04835 -0.00026 0.00070 0.07003 26 A1 -0.02142 0.03805 0.00034 0.07128 27 A2 0.00810 -0.02236 -0.00050 0.07259 28 A3 -0.01043 -0.01370 0.00103 0.07773 29 A4 -0.02231 0.01726 0.00203 0.08012 30 A5 0.00789 -0.01280 0.00121 0.08305 31 A6 -0.00696 -0.00338 0.00213 0.10475 32 A7 -0.05235 -0.02627 0.00056 0.10610 33 A8 0.00762 0.03011 0.00060 0.10803 34 A9 -0.10701 0.02276 -0.00132 0.10838 35 A10 0.00400 -0.06336 0.00082 0.11564 36 A11 -0.01258 -0.03314 0.00236 0.12341 37 A12 0.12544 -0.00004 -0.00008 0.16048 38 A13 -0.05622 -0.04613 0.00109 0.16339 39 A14 0.00894 0.01892 0.00537 0.18475 40 A15 -0.10300 0.02938 -0.00144 0.21062 41 A16 0.01152 -0.05503 0.00078 0.21220 42 A17 -0.01697 -0.03153 -0.00302 0.22309 43 A18 0.12024 0.01056 -0.00198 0.23650 44 A19 0.02722 -0.01965 0.00365 0.24611 45 A20 -0.05766 -0.04457 -0.00040 0.25294 46 A21 -0.07411 -0.06589 0.01523 0.27066 47 A22 -0.03515 0.01955 -0.02137 0.27921 48 A23 0.06740 0.02132 0.00181 0.28460 49 A24 0.02421 0.02953 -0.00456 0.28561 50 A25 0.02753 -0.01935 0.00049 0.28979 51 A26 -0.06085 -0.04818 0.00690 0.29051 52 A27 -0.08120 -0.06973 -0.00447 0.29265 53 A28 -0.03338 0.01418 -0.00193 0.29427 54 A29 0.06683 0.02220 0.00202 0.29454 55 A30 0.02281 0.03057 -0.00191 0.30258 56 A31 0.02794 0.01475 0.00137 0.30526 57 A32 -0.07626 0.01102 -0.00329 0.32279 58 A33 0.04816 -0.01962 0.00003 0.34723 59 A34 0.05363 0.00403 -0.00274 0.34805 60 A35 -0.04988 -0.01480 0.00376 0.37263 61 A36 -0.00620 0.00115 -0.00023 0.74358 62 A37 0.02269 0.01708 -0.00633 0.77949 63 A38 -0.07430 0.00746 0.00058 1.02794 64 A39 0.05415 -0.01518 0.000001000.00000 65 A40 0.04857 0.00185 0.000001000.00000 66 A41 -0.04464 -0.01135 0.000001000.00000 67 A42 -0.00851 -0.00225 0.000001000.00000 68 A43 0.01150 -0.00882 0.000001000.00000 69 A44 -0.19694 0.01248 0.000001000.00000 70 A45 0.18045 -0.00345 0.000001000.00000 71 A46 0.01030 -0.00578 0.000001000.00000 72 A47 -0.19430 0.01166 0.000001000.00000 73 A48 0.18301 -0.00583 0.000001000.00000 74 A49 0.03372 -0.01107 0.000001000.00000 75 D1 0.00499 0.00244 0.000001000.00000 76 D2 0.09528 -0.00157 0.000001000.00000 77 D3 -0.08976 0.00810 0.000001000.00000 78 D4 0.00053 0.00409 0.000001000.00000 79 D5 0.00624 0.03921 0.000001000.00000 80 D6 0.03075 0.12185 0.000001000.00000 81 D7 -0.06642 -0.01074 0.000001000.00000 82 D8 0.09808 0.03496 0.000001000.00000 83 D9 0.12258 0.11760 0.000001000.00000 84 D10 0.02542 -0.01499 0.000001000.00000 85 D11 -0.01120 -0.03369 0.000001000.00000 86 D12 -0.02900 -0.12077 0.000001000.00000 87 D13 0.06700 0.02658 0.000001000.00000 88 D14 -0.10006 -0.03106 0.000001000.00000 89 D15 -0.11785 -0.11815 0.000001000.00000 90 D16 -0.02186 0.02921 0.000001000.00000 91 D17 -0.02850 0.01132 0.000001000.00000 92 D18 0.02420 0.01327 0.000001000.00000 93 D19 0.02144 0.00184 0.000001000.00000 94 D20 -0.03127 0.02423 0.000001000.00000 95 D21 0.02143 0.02618 0.000001000.00000 96 D22 0.01867 0.01475 0.000001000.00000 97 D23 0.09699 0.00094 0.000001000.00000 98 D24 0.14970 0.00289 0.000001000.00000 99 D25 0.14694 -0.00855 0.000001000.00000 100 D26 -0.02600 -0.11812 0.000001000.00000 101 D27 -0.00215 -0.09707 0.000001000.00000 102 D28 -0.02015 -0.10434 0.000001000.00000 103 D29 0.03100 -0.05733 0.000001000.00000 104 D30 0.05485 -0.03628 0.000001000.00000 105 D31 0.03685 -0.04355 0.000001000.00000 106 D32 0.01063 0.01456 0.000001000.00000 107 D33 0.03448 0.03561 0.000001000.00000 108 D34 0.01648 0.02834 0.000001000.00000 109 D35 0.04805 -0.00687 0.000001000.00000 110 D36 -0.00409 -0.01590 0.000001000.00000 111 D37 0.00125 0.00011 0.000001000.00000 112 D38 0.05077 -0.00352 0.000001000.00000 113 D39 -0.00138 -0.01254 0.000001000.00000 114 D40 0.00396 0.00347 0.000001000.00000 115 D41 -0.07308 0.00737 0.000001000.00000 116 D42 -0.12522 -0.00165 0.000001000.00000 117 D43 -0.11989 0.01435 0.000001000.00000 118 D44 -0.00169 0.11925 0.000001000.00000 119 D45 -0.03349 0.09258 0.000001000.00000 120 D46 -0.01626 0.09668 0.000001000.00000 121 D47 -0.05846 0.03742 0.000001000.00000 122 D48 -0.09026 0.01075 0.000001000.00000 123 D49 -0.07303 0.01486 0.000001000.00000 124 D50 -0.03657 -0.02419 0.000001000.00000 125 D51 -0.06837 -0.05086 0.000001000.00000 126 D52 -0.05114 -0.04676 0.000001000.00000 127 D53 -0.00807 -0.01141 0.000001000.00000 128 D54 0.06255 0.04505 0.000001000.00000 129 D55 -0.06202 -0.10995 0.000001000.00000 130 D56 -0.07588 -0.06141 0.000001000.00000 131 D57 -0.00526 -0.00496 0.000001000.00000 132 D58 -0.12983 -0.15996 0.000001000.00000 133 D59 0.03408 0.08298 0.000001000.00000 134 D60 0.10471 0.13944 0.000001000.00000 135 D61 -0.01987 -0.01556 0.000001000.00000 136 D62 -0.04684 0.00197 0.000001000.00000 137 D63 0.09205 -0.00380 0.000001000.00000 138 D64 -0.04354 0.03500 0.000001000.00000 139 D65 0.09535 0.02923 0.000001000.00000 140 D66 -0.16142 -0.09415 0.000001000.00000 141 D67 -0.02254 -0.09992 0.000001000.00000 142 D68 0.05691 0.00930 0.000001000.00000 143 D69 -0.07713 0.01592 0.000001000.00000 144 D70 0.05293 -0.02694 0.000001000.00000 145 D71 -0.08111 -0.02033 0.000001000.00000 146 D72 0.18310 0.11317 0.000001000.00000 147 D73 0.04906 0.11978 0.000001000.00000 148 D74 0.01853 0.01005 0.000001000.00000 149 D75 0.06196 -0.01431 0.000001000.00000 150 D76 0.07106 -0.00571 0.000001000.00000 151 D77 -0.01753 0.04079 0.000001000.00000 152 D78 0.02589 0.01643 0.000001000.00000 153 D79 0.03500 0.02502 0.000001000.00000 154 D80 -0.02519 0.03531 0.000001000.00000 155 D81 0.01823 0.01095 0.000001000.00000 156 D82 0.02734 0.01955 0.000001000.00000 157 D83 0.08222 -0.05431 0.000001000.00000 158 D84 -0.05146 -0.04871 0.000001000.00000 159 D85 -0.08614 0.05135 0.000001000.00000 160 D86 0.03458 0.04540 0.000001000.00000 RFO step: Lambda0=7.321069547D-05 Lambda=-3.77002968D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06178193 RMS(Int)= 0.00186852 Iteration 2 RMS(Cart)= 0.00217974 RMS(Int)= 0.00048817 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00048817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65202 0.00025 0.00000 -0.00069 -0.00110 2.65092 R2 2.67895 -0.01763 0.00000 -0.03755 -0.03769 2.64126 R3 2.05413 0.00022 0.00000 0.00095 0.00095 2.05507 R4 2.58296 0.01867 0.00000 0.03291 0.03266 2.61562 R5 2.05704 -0.00009 0.00000 -0.00113 -0.00113 2.05591 R6 4.31136 0.00153 0.00000 0.02983 0.02987 4.34123 R7 2.86032 0.00195 0.00000 0.00087 0.00108 2.86140 R8 2.07176 -0.00616 0.00000 -0.00882 -0.00882 2.06294 R9 4.33119 0.00033 0.00000 0.01285 0.01286 4.34405 R10 2.86892 -0.00162 0.00000 -0.00413 -0.00409 2.86483 R11 2.07378 -0.00645 0.00000 -0.01047 -0.01047 2.06331 R12 2.63899 0.00064 0.00000 -0.00064 -0.00037 2.63862 R13 2.80145 -0.00073 0.00000 -0.00678 -0.00671 2.79474 R14 2.04183 -0.00012 0.00000 -0.00096 -0.00096 2.04087 R15 2.79270 -0.00117 0.00000 0.00385 0.00389 2.79660 R16 2.03991 -0.00006 0.00000 0.00236 0.00236 2.04227 R17 2.94335 0.00002 0.00000 0.00052 0.00084 2.94419 R18 2.07003 -0.00130 0.00000 -0.00379 -0.00379 2.06624 R19 2.07631 -0.00033 0.00000 -0.00134 -0.00134 2.07497 R20 2.06673 -0.00068 0.00000 0.00021 0.00021 2.06694 R21 2.07386 0.00012 0.00000 0.00106 0.00106 2.07493 R22 2.64575 -0.00083 0.00000 0.00052 0.00037 2.64612 R23 2.27618 -0.00408 0.00000 -0.00418 -0.00418 2.27200 R24 2.64970 -0.00039 0.00000 -0.00448 -0.00464 2.64506 R25 2.27593 -0.00412 0.00000 -0.00363 -0.00363 2.27230 A1 2.06833 0.00334 0.00000 -0.00011 -0.00063 2.06769 A2 2.08851 -0.00131 0.00000 0.00063 0.00063 2.08915 A3 2.09115 -0.00178 0.00000 0.00717 0.00728 2.09843 A4 2.07232 -0.00387 0.00000 0.00467 0.00414 2.07645 A5 2.08197 0.00125 0.00000 0.00370 0.00398 2.08595 A6 2.09787 0.00262 0.00000 -0.00441 -0.00428 2.09359 A7 1.66867 0.00108 0.00000 -0.02405 -0.02387 1.64480 A8 2.07751 0.00257 0.00000 -0.00302 -0.00300 2.07451 A9 2.09618 -0.00287 0.00000 0.00109 0.00075 2.09693 A10 1.70789 -0.00039 0.00000 0.03441 0.03342 1.74132 A11 1.71996 0.00002 0.00000 -0.00416 -0.00365 1.71631 A12 2.02576 -0.00002 0.00000 -0.00031 0.00007 2.02583 A13 1.65653 -0.00266 0.00000 0.00673 0.00707 1.66359 A14 2.07552 -0.00169 0.00000 0.01238 0.01207 2.08758 A15 2.11230 0.00100 0.00000 -0.02046 -0.02076 2.09154 A16 1.74483 0.00269 0.00000 -0.03504 -0.03595 1.70888 A17 1.70715 -0.00032 0.00000 0.01813 0.01891 1.72606 A18 2.00702 0.00087 0.00000 0.01191 0.01260 2.01961 A19 1.86717 0.00008 0.00000 0.00232 0.00110 1.86826 A20 1.73338 0.00183 0.00000 -0.01486 -0.01422 1.71917 A21 1.59357 -0.00105 0.00000 -0.00448 -0.00399 1.58958 A22 1.86763 -0.00083 0.00000 0.00681 0.00672 1.87436 A23 2.20843 0.00063 0.00000 -0.00407 -0.00374 2.20468 A24 2.08041 -0.00012 0.00000 0.00590 0.00560 2.08601 A25 1.86931 -0.00060 0.00000 -0.00223 -0.00331 1.86600 A26 1.72280 -0.00073 0.00000 0.02573 0.02632 1.74913 A27 1.55392 0.00152 0.00000 0.04102 0.04186 1.59578 A28 1.87851 0.00055 0.00000 -0.00629 -0.00673 1.87178 A29 2.21160 -0.00051 0.00000 -0.00715 -0.00768 2.20392 A30 2.09197 -0.00023 0.00000 -0.01839 -0.01991 2.07206 A31 1.97907 -0.00226 0.00000 -0.00770 -0.00972 1.96935 A32 1.93731 0.00054 0.00000 -0.00952 -0.00895 1.92836 A33 1.83994 0.00123 0.00000 0.02464 0.02510 1.86504 A34 1.95727 0.00074 0.00000 -0.00791 -0.00796 1.94930 A35 1.89380 0.00043 0.00000 0.01210 0.01305 1.90685 A36 1.84712 -0.00052 0.00000 -0.00880 -0.00897 1.83815 A37 1.96085 0.00187 0.00000 0.01404 0.01222 1.97307 A38 1.93202 -0.00024 0.00000 0.00512 0.00554 1.93756 A39 1.87166 -0.00102 0.00000 -0.02228 -0.02168 1.84998 A40 1.94451 -0.00060 0.00000 0.00388 0.00397 1.94847 A41 1.91313 -0.00035 0.00000 -0.00871 -0.00783 1.90530 A42 1.83593 0.00021 0.00000 0.00601 0.00578 1.84171 A43 1.88714 0.00045 0.00000 -0.00128 -0.00134 1.88580 A44 2.27796 -0.00099 0.00000 -0.00112 -0.00110 2.27686 A45 2.11738 0.00056 0.00000 0.00273 0.00273 2.12011 A46 1.88225 -0.00028 0.00000 0.00488 0.00476 1.88701 A47 2.28425 -0.00090 0.00000 -0.00779 -0.00779 2.27646 A48 2.11666 0.00118 0.00000 0.00278 0.00275 2.11941 A49 1.89825 0.00018 0.00000 0.00144 0.00123 1.89948 D1 0.01866 -0.00007 0.00000 -0.02344 -0.02360 -0.00494 D2 -2.85855 -0.00044 0.00000 -0.03931 -0.03956 -2.89811 D3 2.87799 0.00062 0.00000 0.00785 0.00773 2.88572 D4 0.00078 0.00026 0.00000 -0.00802 -0.00823 -0.00745 D5 1.16131 0.00064 0.00000 0.02748 0.02692 1.18823 D6 -0.62265 -0.00011 0.00000 0.00223 0.00271 -0.61994 D7 2.96370 0.00066 0.00000 0.00795 0.00812 2.97182 D8 -1.69758 -0.00013 0.00000 -0.00277 -0.00347 -1.70105 D9 2.80164 -0.00089 0.00000 -0.02802 -0.02768 2.77396 D10 0.10481 -0.00011 0.00000 -0.02230 -0.02227 0.08254 D11 -1.18797 -0.00099 0.00000 0.01468 0.01509 -1.17288 D12 0.63141 0.00018 0.00000 -0.01933 -0.01999 0.61142 D13 -2.97126 0.00086 0.00000 -0.00666 -0.00698 -2.97825 D14 1.68677 -0.00084 0.00000 0.03197 0.03240 1.71917 D15 -2.77704 0.00033 0.00000 -0.00204 -0.00267 -2.77971 D16 -0.09652 0.00101 0.00000 0.01064 0.01033 -0.08619 D17 -0.96890 -0.00278 0.00000 -0.07550 -0.07569 -1.04460 D18 -2.90798 -0.00262 0.00000 -0.07777 -0.07777 -2.98575 D19 1.28286 -0.00251 0.00000 -0.08110 -0.08108 1.20179 D20 1.13220 0.00002 0.00000 -0.07714 -0.07790 1.05430 D21 -0.80687 0.00018 0.00000 -0.07941 -0.07998 -0.88685 D22 -2.89921 0.00029 0.00000 -0.08274 -0.08329 -2.98250 D23 -3.09168 -0.00008 0.00000 -0.07006 -0.07035 3.12116 D24 1.25244 0.00008 0.00000 -0.07233 -0.07243 1.18001 D25 -0.83991 0.00019 0.00000 -0.07566 -0.07574 -0.91564 D26 0.53472 0.00165 0.00000 0.07249 0.07287 0.60759 D27 2.72090 0.00208 0.00000 0.09213 0.09195 2.81285 D28 -1.56847 0.00164 0.00000 0.08951 0.08957 -1.47889 D29 -1.22662 -0.00003 0.00000 0.08101 0.08185 -1.14477 D30 0.95956 0.00040 0.00000 0.10065 0.10094 1.06050 D31 2.95338 -0.00004 0.00000 0.09803 0.09856 3.05194 D32 -3.03412 0.00016 0.00000 0.06738 0.06789 -2.96623 D33 -0.84794 0.00059 0.00000 0.08702 0.08697 -0.76097 D34 1.14588 0.00014 0.00000 0.08440 0.08459 1.23047 D35 1.05199 -0.00141 0.00000 -0.07206 -0.07180 0.98019 D36 2.99936 -0.00128 0.00000 -0.06945 -0.06972 2.92964 D37 -1.18805 -0.00131 0.00000 -0.07946 -0.07923 -1.26729 D38 -1.05154 0.00047 0.00000 -0.07947 -0.07881 -1.13036 D39 0.89582 0.00060 0.00000 -0.07686 -0.07673 0.81909 D40 2.99159 0.00057 0.00000 -0.08687 -0.08625 2.90535 D41 -3.09711 -0.00102 0.00000 -0.08820 -0.08785 3.09822 D42 -1.14975 -0.00089 0.00000 -0.08558 -0.08576 -1.23551 D43 0.94602 -0.00091 0.00000 -0.09560 -0.09528 0.85074 D44 -0.65309 0.00155 0.00000 0.09636 0.09589 -0.55720 D45 -2.87484 0.00194 0.00000 0.12132 0.12151 -2.75332 D46 1.41617 0.00163 0.00000 0.12273 0.12274 1.53891 D47 1.11544 -0.00046 0.00000 0.08691 0.08584 1.20128 D48 -1.10630 -0.00007 0.00000 0.11187 0.11146 -0.99484 D49 -3.09849 -0.00038 0.00000 0.11327 0.11269 -2.98580 D50 2.92266 0.00083 0.00000 0.09281 0.09200 3.01466 D51 0.70092 0.00122 0.00000 0.11777 0.11762 0.81854 D52 -1.29126 0.00091 0.00000 0.11918 0.11885 -1.17242 D53 -0.02831 -0.00202 0.00000 0.06495 0.06481 0.03650 D54 -1.86630 -0.00117 0.00000 0.03948 0.03932 -1.82699 D55 1.75147 -0.00073 0.00000 0.11445 0.11426 1.86573 D56 1.81629 -0.00026 0.00000 0.05198 0.05201 1.86830 D57 -0.02171 0.00058 0.00000 0.02650 0.02652 0.00481 D58 -2.68712 0.00102 0.00000 0.10147 0.10147 -2.58566 D59 -1.85785 -0.00099 0.00000 0.07109 0.07115 -1.78670 D60 2.58734 -0.00014 0.00000 0.04562 0.04566 2.63300 D61 -0.07807 0.00029 0.00000 0.12059 0.12060 0.04253 D62 1.87385 0.00024 0.00000 -0.00423 -0.00526 1.86859 D63 -1.22691 -0.00023 0.00000 -0.01396 -0.01478 -1.24169 D64 -0.06485 -0.00032 0.00000 -0.00294 -0.00281 -0.06766 D65 3.11757 -0.00078 0.00000 -0.01267 -0.01233 3.10524 D66 -2.72015 0.00006 0.00000 -0.01674 -0.01699 -2.73714 D67 0.46226 -0.00041 0.00000 -0.02648 -0.02650 0.43576 D68 -1.83911 0.00009 0.00000 -0.04707 -0.04620 -1.88530 D69 1.29384 0.00024 0.00000 -0.06514 -0.06445 1.22939 D70 0.10091 -0.00070 0.00000 -0.04101 -0.04125 0.05965 D71 -3.04933 -0.00055 0.00000 -0.05908 -0.05951 -3.10884 D72 2.80497 -0.00121 0.00000 -0.10655 -0.10594 2.69903 D73 -0.34527 -0.00106 0.00000 -0.12463 -0.12419 -0.46947 D74 0.06997 0.00088 0.00000 -0.10521 -0.10528 -0.03530 D75 -2.10936 0.00024 0.00000 -0.12572 -0.12538 -2.23474 D76 2.14904 0.00056 0.00000 -0.13005 -0.12998 2.01906 D77 2.28125 0.00037 0.00000 -0.13130 -0.13175 2.14950 D78 0.10191 -0.00028 0.00000 -0.15182 -0.15185 -0.04994 D79 -1.92287 0.00004 0.00000 -0.15615 -0.15645 -2.07932 D80 -1.96794 0.00042 0.00000 -0.13911 -0.13929 -2.10722 D81 2.13591 -0.00022 0.00000 -0.15963 -0.15939 1.97652 D82 0.11113 0.00009 0.00000 -0.16396 -0.16399 -0.05286 D83 0.12952 -0.00009 0.00000 -0.02314 -0.02352 0.10600 D84 -3.04840 0.00028 0.00000 -0.01458 -0.01512 -3.06352 D85 -0.14254 0.00050 0.00000 0.03895 0.03944 -0.10310 D86 3.00670 0.00039 0.00000 0.05500 0.05578 3.06249 Item Value Threshold Converged? Maximum Force 0.018665 0.000450 NO RMS Force 0.002451 0.000300 NO Maximum Displacement 0.249598 0.001800 NO RMS Displacement 0.061866 0.001200 NO Predicted change in Energy=-2.053456D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716369 2.404180 0.715404 2 6 0 0.718294 2.416388 -0.687348 3 6 0 -0.112648 1.490755 1.372627 4 6 0 -0.092491 1.523689 -1.366704 5 6 0 1.082975 -0.347302 0.687403 6 6 0 1.059484 -0.353627 -0.708682 7 6 0 -1.444419 1.151615 -0.790412 8 1 0 0.008152 1.413096 -2.448271 9 6 0 -1.460804 1.160550 0.767472 10 1 0 -1.780895 0.192123 -1.192527 11 1 0 -2.164514 1.891413 -1.164344 12 1 0 -1.853383 0.223262 1.172091 13 1 0 -2.148642 1.942112 1.116261 14 1 0 -0.022170 1.345514 2.450794 15 6 0 0.151594 -1.398839 1.149982 16 1 0 1.916993 -0.062929 1.311834 17 6 0 0.106837 -1.406161 -1.126684 18 1 0 1.884244 -0.110002 -1.363190 19 8 0 -0.474268 -1.949557 0.024928 20 1 0 1.505645 2.917364 1.259775 21 1 0 1.506916 2.945960 -1.217669 22 8 0 -0.206203 -1.783222 -2.224734 23 8 0 -0.118405 -1.767669 2.261995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402807 0.000000 3 C 1.397697 2.406399 0.000000 4 C 2.400978 1.384128 2.739603 0.000000 5 C 2.775939 3.108201 2.297281 3.016900 0.000000 6 C 3.122699 2.791030 3.017861 2.298772 1.396298 7 C 2.916403 2.507509 2.562687 1.516001 3.289136 8 H 3.390083 2.147498 3.823596 1.091855 3.753226 9 C 2.507869 2.905529 1.514190 2.561026 2.958182 10 H 3.843140 3.383564 3.324080 2.157339 3.467978 11 H 3.477911 2.968788 3.287385 2.114107 4.357407 12 H 3.401263 3.857568 2.162616 3.352212 3.030291 13 H 2.929587 3.420126 2.101123 3.250838 3.983552 14 H 2.162820 3.397498 1.091662 3.822301 2.682633 15 C 3.869210 4.272340 2.910180 3.864512 1.478912 16 H 2.807820 3.403031 2.556770 3.705394 1.079984 17 C 4.275923 3.895995 3.832343 2.946415 2.316235 18 H 3.464910 2.863363 3.746291 2.564457 2.214335 19 O 4.566115 4.581595 3.712521 3.761094 2.330473 20 H 1.087499 2.159209 2.160283 3.375613 3.341302 21 H 2.157606 1.087939 3.383821 2.145500 3.828133 22 O 5.199027 4.566724 4.865046 3.418304 3.493478 23 O 4.526932 5.187005 3.377623 4.899099 2.437232 6 7 8 9 10 6 C 0.000000 7 C 2.922664 0.000000 8 H 2.693098 2.219647 0.000000 9 C 3.289927 1.557996 3.544378 0.000000 10 H 2.932525 1.093407 2.503669 2.209504 0.000000 11 H 3.954997 1.098027 2.568606 2.182036 1.742282 12 H 3.514954 2.209188 4.241231 1.093775 2.365934 13 H 4.346597 2.180875 4.199703 1.098004 2.920309 14 H 3.746912 3.544828 4.899626 2.222038 4.206806 15 C 2.317621 3.580112 4.568915 3.049035 3.428268 16 H 2.214116 4.146522 4.467742 3.633558 4.473394 17 C 1.479896 3.010265 3.115211 3.554340 2.474344 18 H 1.080723 3.605517 2.648953 4.164538 3.681529 19 O 2.331861 3.350111 4.202009 3.346251 2.788595 20 H 3.843600 4.003000 4.272577 3.482611 4.923624 21 H 3.368462 3.480316 2.471911 3.991971 4.288817 22 O 2.438056 3.493383 3.211287 4.380994 2.728936 23 O 3.494548 4.426932 5.685059 3.551071 4.305623 11 12 13 14 15 11 H 0.000000 12 H 2.887639 0.000000 13 H 2.281223 1.744919 0.000000 14 H 4.237554 2.499575 2.580464 0.000000 15 C 4.641791 2.579076 4.056375 3.042003 0.000000 16 H 5.158450 3.783803 4.537381 2.653544 2.219794 17 C 4.004304 3.432469 4.618324 4.515165 2.277118 18 H 4.520802 4.528639 5.159750 4.505488 3.313490 19 O 4.361692 2.817638 4.374886 4.116639 1.400264 20 H 4.516524 4.306848 3.784907 2.494686 4.524944 21 H 3.820250 4.941219 4.451746 4.284525 5.130297 22 O 4.296784 4.275230 5.367814 5.628803 3.415329 23 O 5.414356 2.856895 4.381444 3.120388 1.202293 16 17 18 19 20 16 H 0.000000 17 C 3.320739 0.000000 18 H 2.675639 2.212497 0.000000 19 O 3.306602 1.399704 3.297486 0.000000 20 H 3.008998 5.132711 4.023460 5.397391 0.000000 21 H 3.952210 4.572686 3.082605 5.425424 2.477609 22 O 4.469304 1.202448 2.812809 2.271674 6.096534 23 O 2.819891 3.415344 4.460991 2.272486 5.058806 21 22 23 21 H 0.000000 22 O 5.129729 0.000000 23 O 6.080134 4.487615 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323452 0.744025 -0.683030 2 6 0 -2.347367 -0.658229 -0.714311 3 6 0 -1.386363 1.376252 0.138986 4 6 0 -1.442522 -1.361685 0.061713 5 6 0 0.418859 0.702259 -1.111776 6 6 0 0.414092 -0.694017 -1.117928 7 6 0 -1.035665 -0.817262 1.416826 8 1 0 -1.343198 -2.441697 -0.064209 9 6 0 -1.031274 0.739942 1.466311 10 1 0 -0.072298 -1.233968 1.723125 11 1 0 -1.762335 -1.200635 2.145276 12 1 0 -0.082145 1.128741 1.846225 13 1 0 -1.794402 1.080118 2.178722 14 1 0 -1.234209 2.454930 0.068066 15 6 0 1.494681 1.136628 -0.194654 16 1 0 0.121195 1.346527 -1.925828 17 6 0 1.484059 -1.140463 -0.198174 18 1 0 0.146732 -1.328875 -1.950657 19 8 0 2.049817 -0.005790 0.394791 20 1 0 -2.849533 1.309095 -1.448921 21 1 0 -2.898757 -1.167459 -1.501881 22 8 0 1.858848 -2.247855 0.083065 23 8 0 1.878667 2.239710 0.090432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1955960 0.8569266 0.6597001 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.8395146929 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.79D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999702 -0.023260 0.001559 0.007272 Ang= -2.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679027731 A.U. after 13 cycles NFock= 13 Conv=0.54D-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 -0.003416818 -0.004119749 0.004337392 2 6 0.003939874 0.003680206 0.000795699 3 6 0.003522669 0.003369854 -0.000985250 4 6 -0.005143023 -0.003981762 -0.004812725 5 6 -0.000021805 -0.000032106 0.000156845 6 6 0.001778587 -0.001375385 -0.000870625 7 6 0.000148422 -0.000158775 -0.000261844 8 1 0.000313819 0.000122652 0.002944668 9 6 -0.000042149 -0.000005063 0.000122441 10 1 -0.000478668 0.000399271 -0.000063515 11 1 0.000386882 0.000211850 0.000043267 12 1 0.000331095 -0.000154568 -0.000003229 13 1 -0.000370861 -0.000255101 0.000051027 14 1 0.000395231 0.000817759 -0.002928530 15 6 -0.001327860 0.000499521 0.000547310 16 1 -0.000148514 -0.000221683 0.000299226 17 6 -0.000342074 -0.000043969 -0.000081813 18 1 -0.000499086 0.001361246 0.000090457 19 8 -0.000231055 0.000440127 0.000196150 20 1 -0.000021828 0.000012006 0.000116256 21 1 0.000121971 0.000093813 0.000257873 22 8 0.000566268 -0.000184330 0.000261149 23 8 0.000538925 -0.000475815 -0.000212231 ------------------------------------------------------------------- Cartesian Forces: Max 0.005143023 RMS 0.001696252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005320551 RMS 0.000737859 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 20 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03261 0.00040 0.00386 0.01024 0.01314 Eigenvalues --- 0.01404 0.01593 0.01863 0.02002 0.02631 Eigenvalues --- 0.02802 0.02836 0.03037 0.03562 0.03755 Eigenvalues --- 0.03799 0.03968 0.04061 0.04106 0.04279 Eigenvalues --- 0.04430 0.04619 0.05700 0.05823 0.07006 Eigenvalues --- 0.07132 0.07271 0.07778 0.08011 0.08320 Eigenvalues --- 0.10580 0.10649 0.10841 0.10880 0.11590 Eigenvalues --- 0.12359 0.16072 0.16371 0.18539 0.21068 Eigenvalues --- 0.21275 0.22353 0.23667 0.24647 0.25304 Eigenvalues --- 0.27299 0.28299 0.28475 0.28790 0.28980 Eigenvalues --- 0.29188 0.29420 0.29446 0.29663 0.30282 Eigenvalues --- 0.30527 0.32381 0.34726 0.34821 0.37289 Eigenvalues --- 0.74361 0.78013 1.028861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D58 D60 R2 1 0.58134 0.54904 -0.16453 0.14039 -0.13347 D6 D12 D15 D26 D9 1 0.12267 -0.12188 -0.12063 -0.11984 0.11981 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.29520 0.03739 0.00087 -0.03261 2 R2 -0.05306 -0.13347 0.00044 0.00040 3 R3 -0.00278 0.00339 -0.00104 0.00386 4 R4 -0.05873 -0.02705 -0.00085 0.01024 5 R5 -0.00256 0.00000 0.00032 0.01314 6 R6 -0.27347 0.54904 -0.00011 0.01404 7 R7 -0.02547 0.00052 0.00041 0.01593 8 R8 -0.16972 0.02609 -0.00003 0.01863 9 R9 -0.27294 0.58134 0.00027 0.02002 10 R10 -0.02559 -0.01710 -0.00040 0.02631 11 R11 -0.16962 0.02473 -0.00039 0.02802 12 R12 0.08083 -0.08563 0.00011 0.02836 13 R13 -0.01470 -0.00544 -0.00060 0.03037 14 R14 -0.02013 -0.00207 -0.00009 0.03562 15 R15 -0.01427 -0.01050 -0.00028 0.03755 16 R16 -0.01977 -0.00406 0.00015 0.03799 17 R17 0.02550 0.00809 -0.00011 0.03968 18 R18 -0.01337 0.00181 0.00030 0.04061 19 R19 -0.01036 0.00160 -0.00039 0.04106 20 R20 -0.01318 0.00029 0.00037 0.04279 21 R21 -0.01037 0.00245 -0.00038 0.04430 22 R22 -0.09908 0.00586 -0.00001 0.04619 23 R23 -0.05028 0.00155 0.00000 0.05700 24 R24 -0.09940 0.01093 -0.00041 0.05823 25 R25 -0.05020 0.00109 0.00037 0.07006 26 A1 -0.02260 0.03966 0.00012 0.07132 27 A2 0.00889 -0.02313 0.00017 0.07271 28 A3 -0.00665 -0.01516 0.00014 0.07778 29 A4 -0.01914 0.01255 0.00020 0.08011 30 A5 0.00764 -0.01194 0.00048 0.08320 31 A6 -0.00834 0.00005 -0.00027 0.10580 32 A7 -0.06182 -0.02728 0.00041 0.10649 33 A8 0.00936 0.03350 0.00033 0.10841 34 A9 -0.10736 0.01819 0.00032 0.10880 35 A10 0.00984 -0.06063 -0.00029 0.11590 36 A11 -0.01883 -0.03537 0.00065 0.12359 37 A12 0.12695 0.00221 0.00050 0.16072 38 A13 -0.05640 -0.04516 0.00063 0.16371 39 A14 0.01184 0.01883 0.00151 0.18539 40 A15 -0.10844 0.02638 0.00040 0.21068 41 A16 0.00229 -0.05688 0.00058 0.21275 42 A17 -0.01365 -0.03033 -0.00114 0.22353 43 A18 0.12564 0.01216 -0.00050 0.23667 44 A19 0.02703 -0.02101 0.00071 0.24647 45 A20 -0.06580 -0.05215 -0.00020 0.25304 46 A21 -0.07741 -0.06433 0.00217 0.27299 47 A22 -0.03336 0.01954 -0.00267 0.28299 48 A23 0.06853 0.02392 0.00067 0.28475 49 A24 0.02518 0.02795 0.00308 0.28790 50 A25 0.02666 -0.01849 0.00002 0.28980 51 A26 -0.05663 -0.04401 0.00174 0.29188 52 A27 -0.07780 -0.07457 0.00125 0.29420 53 A28 -0.03393 0.01349 -0.00095 0.29446 54 A29 0.06979 0.02586 0.00611 0.29663 55 A30 0.02437 0.03773 0.00041 0.30282 56 A31 0.02542 0.01254 0.00084 0.30527 57 A32 -0.07690 0.01281 -0.00256 0.32381 58 A33 0.05364 -0.02014 -0.00021 0.34726 59 A34 0.05162 0.00453 -0.00108 0.34821 60 A35 -0.04741 -0.01279 0.00081 0.37289 61 A36 -0.00860 0.00049 0.00005 0.74361 62 A37 0.02739 0.01760 -0.00053 0.78013 63 A38 -0.07559 0.00528 0.00116 1.02886 64 A39 0.04972 -0.01350 0.000001000.00000 65 A40 0.05147 0.00100 0.000001000.00000 66 A41 -0.04786 -0.01107 0.000001000.00000 67 A42 -0.00795 -0.00199 0.000001000.00000 68 A43 0.01121 -0.01001 0.000001000.00000 69 A44 -0.20004 0.01478 0.000001000.00000 70 A45 0.18499 -0.00458 0.000001000.00000 71 A46 0.01170 -0.00596 0.000001000.00000 72 A47 -0.20007 0.01264 0.000001000.00000 73 A48 0.18511 -0.00659 0.000001000.00000 74 A49 0.03510 -0.01038 0.000001000.00000 75 D1 -0.00136 0.00058 0.000001000.00000 76 D2 0.08887 -0.00239 0.000001000.00000 77 D3 -0.09218 0.00455 0.000001000.00000 78 D4 -0.00194 0.00158 0.000001000.00000 79 D5 0.01356 0.04335 0.000001000.00000 80 D6 0.03634 0.12267 0.000001000.00000 81 D7 -0.06787 -0.01115 0.000001000.00000 82 D8 0.10259 0.04048 0.000001000.00000 83 D9 0.12537 0.11981 0.000001000.00000 84 D10 0.02116 -0.01402 0.000001000.00000 85 D11 -0.00968 -0.03222 0.000001000.00000 86 D12 -0.03835 -0.12188 0.000001000.00000 87 D13 0.06612 0.02494 0.000001000.00000 88 D14 -0.09801 -0.03097 0.000001000.00000 89 D15 -0.12668 -0.12063 0.000001000.00000 90 D16 -0.02221 0.02619 0.000001000.00000 91 D17 -0.04682 -0.00336 0.000001000.00000 92 D18 0.00720 0.00154 0.000001000.00000 93 D19 0.00293 -0.00943 0.000001000.00000 94 D20 -0.05033 0.01329 0.000001000.00000 95 D21 0.00369 0.01819 0.000001000.00000 96 D22 -0.00058 0.00722 0.000001000.00000 97 D23 0.08002 -0.00988 0.000001000.00000 98 D24 0.13404 -0.00499 0.000001000.00000 99 D25 0.12977 -0.01595 0.000001000.00000 100 D26 -0.01332 -0.11984 0.000001000.00000 101 D27 0.01618 -0.10031 0.000001000.00000 102 D28 -0.00260 -0.10750 0.000001000.00000 103 D29 0.05089 -0.06115 0.000001000.00000 104 D30 0.08039 -0.04162 0.000001000.00000 105 D31 0.06161 -0.04881 0.000001000.00000 106 D32 0.02875 0.01229 0.000001000.00000 107 D33 0.05824 0.03181 0.000001000.00000 108 D34 0.03947 0.02462 0.000001000.00000 109 D35 0.03159 -0.01869 0.000001000.00000 110 D36 -0.01965 -0.02735 0.000001000.00000 111 D37 -0.01932 -0.01096 0.000001000.00000 112 D38 0.03126 -0.01731 0.000001000.00000 113 D39 -0.01998 -0.02597 0.000001000.00000 114 D40 -0.01965 -0.00957 0.000001000.00000 115 D41 -0.09672 -0.00849 0.000001000.00000 116 D42 -0.14796 -0.01715 0.000001000.00000 117 D43 -0.14762 -0.00075 0.000001000.00000 118 D44 0.02633 0.11808 0.000001000.00000 119 D45 -0.00097 0.09237 0.000001000.00000 120 D46 0.01831 0.09637 0.000001000.00000 121 D47 -0.03571 0.03523 0.000001000.00000 122 D48 -0.06301 0.00951 0.000001000.00000 123 D49 -0.04373 0.01351 0.000001000.00000 124 D50 -0.01711 -0.02635 0.000001000.00000 125 D51 -0.04440 -0.05207 0.000001000.00000 126 D52 -0.02513 -0.04807 0.000001000.00000 127 D53 0.01098 -0.00298 0.000001000.00000 128 D54 0.07755 0.04867 0.000001000.00000 129 D55 -0.03545 -0.10531 0.000001000.00000 130 D56 -0.06524 -0.06219 0.000001000.00000 131 D57 0.00133 -0.01054 0.000001000.00000 132 D58 -0.11168 -0.16453 0.000001000.00000 133 D59 0.05738 0.08875 0.000001000.00000 134 D60 0.12395 0.14039 0.000001000.00000 135 D61 0.01095 -0.01359 0.000001000.00000 136 D62 -0.05251 0.00386 0.000001000.00000 137 D63 0.08761 -0.00279 0.000001000.00000 138 D64 -0.04666 0.04165 0.000001000.00000 139 D65 0.09345 0.03500 0.000001000.00000 140 D66 -0.17616 -0.09594 0.000001000.00000 141 D67 -0.03604 -0.10258 0.000001000.00000 142 D68 0.04876 0.00973 0.000001000.00000 143 D69 -0.09047 0.01338 0.000001000.00000 144 D70 0.04432 -0.02402 0.000001000.00000 145 D71 -0.09491 -0.02037 0.000001000.00000 146 D72 0.16608 0.11263 0.000001000.00000 147 D73 0.02685 0.11628 0.000001000.00000 148 D74 -0.00946 0.00942 0.000001000.00000 149 D75 0.02871 -0.01259 0.000001000.00000 150 D76 0.03779 -0.00394 0.000001000.00000 151 D77 -0.05139 0.03999 0.000001000.00000 152 D78 -0.01322 0.01798 0.000001000.00000 153 D79 -0.00414 0.02663 0.000001000.00000 154 D80 -0.06088 0.03538 0.000001000.00000 155 D81 -0.02271 0.01337 0.000001000.00000 156 D82 -0.01363 0.02202 0.000001000.00000 157 D83 0.07904 -0.05881 0.000001000.00000 158 D84 -0.05389 -0.05245 0.000001000.00000 159 D85 -0.07808 0.05190 0.000001000.00000 160 D86 0.05292 0.04829 0.000001000.00000 RFO step: Lambda0=2.308543416D-05 Lambda=-8.13332479D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03316367 RMS(Int)= 0.00084154 Iteration 2 RMS(Cart)= 0.00100556 RMS(Int)= 0.00020273 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00020273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65092 0.00100 0.00000 -0.00266 -0.00262 2.64830 R2 2.64126 -0.00532 0.00000 -0.01859 -0.01850 2.62276 R3 2.05507 0.00005 0.00000 0.00076 0.00076 2.05583 R4 2.61562 0.00480 0.00000 0.03103 0.03098 2.64661 R5 2.05591 0.00001 0.00000 -0.00065 -0.00065 2.05526 R6 4.34123 -0.00008 0.00000 -0.03093 -0.03091 4.31032 R7 2.86140 0.00060 0.00000 0.00302 0.00314 2.86454 R8 2.06294 -0.00297 0.00000 -0.01362 -0.01362 2.04933 R9 4.34405 0.00012 0.00000 -0.05649 -0.05655 4.28750 R10 2.86483 -0.00068 0.00000 -0.00513 -0.00523 2.85960 R11 2.06331 -0.00290 0.00000 -0.01406 -0.01406 2.04924 R12 2.63862 0.00044 0.00000 0.00946 0.00952 2.64814 R13 2.79474 0.00042 0.00000 0.00081 0.00084 2.79558 R14 2.04087 0.00000 0.00000 0.00016 0.00016 2.04103 R15 2.79660 -0.00006 0.00000 0.00153 0.00157 2.79817 R16 2.04227 -0.00013 0.00000 -0.00147 -0.00147 2.04080 R17 2.94419 0.00012 0.00000 0.00053 0.00056 2.94474 R18 2.06624 -0.00018 0.00000 0.00017 0.00017 2.06641 R19 2.07497 -0.00013 0.00000 -0.00033 -0.00033 2.07464 R20 2.06694 0.00001 0.00000 -0.00083 -0.00083 2.06610 R21 2.07493 0.00007 0.00000 -0.00022 -0.00022 2.07471 R22 2.64612 -0.00015 0.00000 0.00012 0.00001 2.64613 R23 2.27200 -0.00017 0.00000 0.00000 0.00000 2.27200 R24 2.64506 0.00014 0.00000 0.00080 0.00070 2.64576 R25 2.27230 -0.00033 0.00000 -0.00037 -0.00037 2.27193 A1 2.06769 0.00096 0.00000 0.00200 0.00182 2.06952 A2 2.08915 -0.00034 0.00000 -0.00125 -0.00119 2.08796 A3 2.09843 -0.00058 0.00000 -0.00300 -0.00293 2.09551 A4 2.07645 -0.00137 0.00000 -0.01166 -0.01196 2.06449 A5 2.08595 0.00037 0.00000 0.00324 0.00339 2.08934 A6 2.09359 0.00097 0.00000 0.00664 0.00676 2.10035 A7 1.64480 0.00043 0.00000 0.00576 0.00601 1.65081 A8 2.07451 0.00079 0.00000 0.01463 0.01440 2.08891 A9 2.09693 -0.00092 0.00000 -0.00975 -0.00975 2.08718 A10 1.74132 -0.00017 0.00000 -0.00888 -0.00915 1.73217 A11 1.71631 -0.00019 0.00000 -0.00107 -0.00111 1.71521 A12 2.02583 0.00008 0.00000 -0.00314 -0.00290 2.02293 A13 1.66359 -0.00077 0.00000 0.00031 0.00063 1.66422 A14 2.08758 -0.00025 0.00000 -0.01212 -0.01268 2.07490 A15 2.09154 0.00011 0.00000 -0.00822 -0.00819 2.08335 A16 1.70888 0.00067 0.00000 0.03066 0.03054 1.73942 A17 1.72606 -0.00011 0.00000 -0.01179 -0.01205 1.71401 A18 2.01961 0.00024 0.00000 0.01201 0.01232 2.03193 A19 1.86826 -0.00008 0.00000 -0.01030 -0.01041 1.85785 A20 1.71917 0.00031 0.00000 -0.00100 -0.00103 1.71814 A21 1.58958 -0.00031 0.00000 0.00756 0.00766 1.59724 A22 1.87436 -0.00003 0.00000 0.00038 0.00031 1.87467 A23 2.20468 0.00020 0.00000 0.00270 0.00285 2.20754 A24 2.08601 -0.00012 0.00000 -0.00162 -0.00169 2.08431 A25 1.86600 -0.00006 0.00000 0.00931 0.00915 1.87515 A26 1.74913 -0.00021 0.00000 0.00244 0.00252 1.75164 A27 1.59578 0.00002 0.00000 -0.02173 -0.02165 1.57413 A28 1.87178 -0.00009 0.00000 -0.00339 -0.00348 1.86830 A29 2.20392 -0.00004 0.00000 0.00285 0.00300 2.20693 A30 2.07206 0.00027 0.00000 0.00736 0.00725 2.07930 A31 1.96935 -0.00057 0.00000 -0.00339 -0.00470 1.96465 A32 1.92836 0.00018 0.00000 0.00717 0.00766 1.93602 A33 1.86504 0.00018 0.00000 -0.00905 -0.00874 1.85630 A34 1.94930 0.00024 0.00000 0.00043 0.00088 1.95018 A35 1.90685 0.00014 0.00000 0.00006 0.00031 1.90716 A36 1.83815 -0.00014 0.00000 0.00480 0.00462 1.84277 A37 1.97307 0.00047 0.00000 -0.00211 -0.00321 1.96986 A38 1.93756 -0.00008 0.00000 -0.00655 -0.00624 1.93132 A39 1.84998 -0.00019 0.00000 0.01113 0.01150 1.86149 A40 1.94847 -0.00023 0.00000 0.00091 0.00131 1.94979 A41 1.90530 -0.00004 0.00000 0.00217 0.00236 1.90766 A42 1.84171 0.00005 0.00000 -0.00500 -0.00514 1.83656 A43 1.88580 -0.00010 0.00000 -0.00101 -0.00098 1.88482 A44 2.27686 0.00011 0.00000 0.00157 0.00155 2.27841 A45 2.12011 0.00001 0.00000 -0.00044 -0.00046 2.11965 A46 1.88701 0.00007 0.00000 0.00081 0.00084 1.88785 A47 2.27646 -0.00017 0.00000 -0.00086 -0.00089 2.27557 A48 2.11941 0.00010 0.00000 0.00026 0.00023 2.11963 A49 1.89948 0.00015 0.00000 0.00088 0.00077 1.90025 D1 -0.00494 0.00001 0.00000 0.01357 0.01356 0.00861 D2 -2.89811 -0.00001 0.00000 0.02062 0.02057 -2.87754 D3 2.88572 0.00011 0.00000 0.00322 0.00322 2.88894 D4 -0.00745 0.00010 0.00000 0.01027 0.01024 0.00279 D5 1.18823 0.00028 0.00000 -0.00680 -0.00684 1.18139 D6 -0.61994 0.00005 0.00000 -0.00293 -0.00283 -0.62277 D7 2.97182 0.00013 0.00000 -0.00650 -0.00648 2.96534 D8 -1.70105 0.00014 0.00000 0.00334 0.00327 -1.69778 D9 2.77396 -0.00009 0.00000 0.00722 0.00729 2.78125 D10 0.08254 -0.00001 0.00000 0.00364 0.00363 0.08617 D11 -1.17288 -0.00024 0.00000 -0.00675 -0.00672 -1.17960 D12 0.61142 0.00002 0.00000 0.02669 0.02646 0.63788 D13 -2.97825 0.00034 0.00000 0.00885 0.00889 -2.96936 D14 1.71917 -0.00032 0.00000 -0.01434 -0.01429 1.70488 D15 -2.77971 -0.00005 0.00000 0.01910 0.01889 -2.76082 D16 -0.08619 0.00027 0.00000 0.00126 0.00132 -0.08487 D17 -1.04460 -0.00067 0.00000 -0.01615 -0.01626 -1.06085 D18 -2.98575 -0.00074 0.00000 -0.01330 -0.01332 -2.99907 D19 1.20179 -0.00060 0.00000 -0.01293 -0.01290 1.18888 D20 1.05430 0.00023 0.00000 -0.00131 -0.00169 1.05262 D21 -0.88685 0.00015 0.00000 0.00154 0.00124 -0.88560 D22 -2.98250 0.00030 0.00000 0.00191 0.00167 -2.98083 D23 3.12116 0.00022 0.00000 -0.00720 -0.00736 3.11380 D24 1.18001 0.00015 0.00000 -0.00435 -0.00443 1.17558 D25 -0.91564 0.00029 0.00000 -0.00398 -0.00400 -0.91965 D26 0.60759 0.00040 0.00000 -0.04966 -0.04979 0.55779 D27 2.81285 0.00039 0.00000 -0.05542 -0.05556 2.75730 D28 -1.47889 0.00031 0.00000 -0.05837 -0.05838 -1.53727 D29 -1.14477 -0.00023 0.00000 -0.05521 -0.05534 -1.20010 D30 1.06050 -0.00023 0.00000 -0.06098 -0.06110 0.99940 D31 3.05194 -0.00032 0.00000 -0.06393 -0.06392 2.98802 D32 -2.96623 0.00006 0.00000 -0.04815 -0.04822 -3.01445 D33 -0.76097 0.00005 0.00000 -0.05391 -0.05398 -0.81495 D34 1.23047 -0.00004 0.00000 -0.05686 -0.05680 1.17367 D35 0.98019 -0.00004 0.00000 -0.00832 -0.00824 0.97195 D36 2.92964 -0.00024 0.00000 -0.00812 -0.00812 2.92153 D37 -1.26729 0.00001 0.00000 -0.00506 -0.00510 -1.27239 D38 -1.13036 0.00026 0.00000 -0.00182 -0.00143 -1.13179 D39 0.81909 0.00006 0.00000 -0.00162 -0.00131 0.81779 D40 2.90535 0.00030 0.00000 0.00144 0.00171 2.90706 D41 3.09822 -0.00013 0.00000 -0.01915 -0.01895 3.07928 D42 -1.23551 -0.00034 0.00000 -0.01894 -0.01882 -1.25433 D43 0.85074 -0.00009 0.00000 -0.01589 -0.01580 0.83494 D44 -0.55720 0.00028 0.00000 -0.07861 -0.07850 -0.63570 D45 -2.75332 0.00026 0.00000 -0.08224 -0.08211 -2.83543 D46 1.53891 0.00023 0.00000 -0.08654 -0.08657 1.45233 D47 1.20128 -0.00029 0.00000 -0.06272 -0.06279 1.13848 D48 -0.99484 -0.00031 0.00000 -0.06635 -0.06640 -1.06125 D49 -2.98580 -0.00033 0.00000 -0.07065 -0.07087 -3.05667 D50 3.01466 0.00000 0.00000 -0.05675 -0.05657 2.95809 D51 0.81854 -0.00002 0.00000 -0.06038 -0.06018 0.75836 D52 -1.17242 -0.00004 0.00000 -0.06469 -0.06464 -1.23706 D53 0.03650 -0.00075 0.00000 0.00974 0.00981 0.04631 D54 -1.82699 -0.00045 0.00000 0.00452 0.00462 -1.82237 D55 1.86573 -0.00079 0.00000 -0.01012 -0.01004 1.85569 D56 1.86830 -0.00043 0.00000 0.00460 0.00458 1.87288 D57 0.00481 -0.00014 0.00000 -0.00063 -0.00061 0.00420 D58 -2.58566 -0.00048 0.00000 -0.01527 -0.01527 -2.60092 D59 -1.78670 -0.00037 0.00000 0.00688 0.00686 -1.77984 D60 2.63300 -0.00008 0.00000 0.00166 0.00167 2.63466 D61 0.04253 -0.00041 0.00000 -0.01299 -0.01299 0.02954 D62 1.86859 0.00012 0.00000 -0.02262 -0.02273 1.84586 D63 -1.24169 -0.00024 0.00000 -0.02685 -0.02695 -1.26864 D64 -0.06766 0.00009 0.00000 -0.01116 -0.01113 -0.07879 D65 3.10524 -0.00028 0.00000 -0.01539 -0.01534 3.08990 D66 -2.73714 -0.00008 0.00000 -0.01471 -0.01475 -2.75189 D67 0.43576 -0.00045 0.00000 -0.01894 -0.01896 0.41680 D68 -1.88530 0.00032 0.00000 0.00215 0.00227 -1.88303 D69 1.22939 0.00033 0.00000 0.01166 0.01175 1.24113 D70 0.05965 0.00014 0.00000 0.01224 0.01219 0.07184 D71 -3.10884 0.00015 0.00000 0.02175 0.02166 -3.08718 D72 2.69903 0.00035 0.00000 0.02426 0.02434 2.72337 D73 -0.46947 0.00036 0.00000 0.03377 0.03381 -0.43565 D74 -0.03530 0.00031 0.00000 0.08860 0.08849 0.05318 D75 -2.23474 0.00024 0.00000 0.09839 0.09837 -2.13637 D76 2.01906 0.00034 0.00000 0.10265 0.10246 2.12151 D77 2.14950 0.00030 0.00000 0.09588 0.09575 2.24525 D78 -0.04994 0.00022 0.00000 0.10566 0.10564 0.05570 D79 -2.07932 0.00032 0.00000 0.10992 0.10972 -1.96960 D80 -2.10722 0.00035 0.00000 0.10204 0.10213 -2.00510 D81 1.97652 0.00028 0.00000 0.11183 0.11201 2.08854 D82 -0.05286 0.00038 0.00000 0.11609 0.11610 0.06324 D83 0.10600 0.00001 0.00000 0.01912 0.01906 0.12507 D84 -3.06352 0.00034 0.00000 0.02294 0.02286 -3.04066 D85 -0.10310 -0.00011 0.00000 -0.01963 -0.01960 -0.12270 D86 3.06249 -0.00011 0.00000 -0.02809 -0.02803 3.03445 Item Value Threshold Converged? Maximum Force 0.005321 0.000450 NO RMS Force 0.000738 0.000300 NO Maximum Displacement 0.160986 0.001800 NO RMS Displacement 0.033204 0.001200 NO Predicted change in Energy=-4.727409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708005 2.401990 0.712142 2 6 0 0.730083 2.411033 -0.689075 3 6 0 -0.113554 1.488111 1.357235 4 6 0 -0.088065 1.502054 -1.371612 5 6 0 1.085424 -0.335192 0.693437 6 6 0 1.048497 -0.345828 -0.707369 7 6 0 -1.453009 1.178320 -0.804155 8 1 0 0.030569 1.380076 -2.442592 9 6 0 -1.456834 1.129316 0.753359 10 1 0 -1.848216 0.256266 -1.239316 11 1 0 -2.126102 1.976603 -1.143229 12 1 0 -1.801352 0.161197 1.126769 13 1 0 -2.180005 1.860548 1.137654 14 1 0 -0.024427 1.351626 2.429370 15 6 0 0.160930 -1.387813 1.168610 16 1 0 1.922411 -0.045578 1.311599 17 6 0 0.093740 -1.404213 -1.108386 18 1 0 1.859986 -0.090224 -1.372526 19 8 0 -0.484616 -1.932807 0.051916 20 1 0 1.489740 2.917687 1.265742 21 1 0 1.529386 2.930922 -1.212230 22 8 0 -0.215778 -1.801001 -2.200251 23 8 0 -0.088153 -1.764379 2.282908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401419 0.000000 3 C 1.387905 2.398102 0.000000 4 C 2.405336 1.400524 2.729001 0.000000 5 C 2.763143 3.095054 2.280924 3.002828 0.000000 6 C 3.111503 2.775249 2.996045 2.268845 1.401333 7 C 2.909726 2.509724 2.561585 1.513236 3.313177 8 H 3.384608 2.151050 3.804094 1.084413 3.726867 9 C 2.511558 2.916508 1.515850 2.554988 2.934528 10 H 3.866081 3.404910 3.356869 2.160468 3.562528 11 H 3.414018 2.924513 3.246735 2.104983 4.362527 12 H 3.389682 3.842813 2.159277 3.312877 2.961023 13 H 2.968976 3.479738 2.111194 3.286510 3.960004 14 H 2.142100 3.378805 1.084456 3.804490 2.662816 15 C 3.856198 4.266868 2.895144 3.855653 1.479355 16 H 2.797270 3.385156 2.549400 3.692804 1.080068 17 C 4.263663 3.890612 3.806284 2.923821 2.317932 18 H 3.447322 2.828440 3.719892 2.515999 2.219945 19 O 4.544085 4.570942 3.680248 3.739245 2.330011 20 H 1.087900 2.157565 2.150026 3.383655 3.327496 21 H 2.158157 1.087595 3.373886 2.164074 3.807384 22 O 5.196204 4.573788 4.846072 3.407803 3.495018 23 O 4.523251 5.190015 3.381746 4.901541 2.438499 6 7 8 9 10 6 C 0.000000 7 C 2.930857 0.000000 8 H 2.650645 2.219501 0.000000 9 C 3.253685 1.558290 3.534028 0.000000 10 H 3.006066 1.093497 2.498131 2.210464 0.000000 11 H 3.957492 1.097853 2.587551 2.182398 1.745283 12 H 3.426774 2.210056 4.193082 1.093335 2.368458 13 H 4.323821 2.182792 4.235051 1.097888 2.886831 14 H 3.724467 3.539289 4.872356 2.215903 4.240906 15 C 2.322242 3.616855 4.551811 3.020850 3.540872 16 H 2.220385 4.167469 4.439088 3.620953 4.562445 17 C 1.480727 3.025634 3.088100 3.505588 2.558424 18 H 1.079945 3.592796 2.579456 4.124071 3.726737 19 O 2.333549 3.368939 4.178897 3.288439 2.884221 20 H 3.839062 3.996204 4.271436 3.484696 4.949791 21 H 3.350109 3.483220 2.483016 4.003353 4.308447 22 O 2.438158 3.515135 3.199791 4.341750 2.796533 23 O 3.499432 4.477976 5.677327 3.547715 4.425709 11 12 13 14 15 11 H 0.000000 12 H 2.924731 0.000000 13 H 2.284469 1.741060 0.000000 14 H 4.191789 2.504267 2.563990 0.000000 15 C 4.679146 2.500346 4.004096 3.021324 0.000000 16 H 5.148383 3.734076 4.526962 2.644195 2.219201 17 C 4.044606 3.322318 4.568728 4.486015 2.278047 18 H 4.495915 4.440167 5.140821 4.481557 3.320829 19 O 4.405262 2.697027 4.294498 4.080633 1.400270 20 H 4.445570 4.295211 3.821122 2.469672 4.506939 21 H 3.778634 4.923018 4.519650 4.262600 5.117866 22 O 4.363133 4.175323 5.329797 5.604379 3.414946 23 O 5.466864 2.824810 4.339072 3.120096 1.202291 16 17 18 19 20 16 H 0.000000 17 C 3.323590 0.000000 18 H 2.685222 2.217197 0.000000 19 O 3.307901 1.400074 3.304740 0.000000 20 H 2.995038 5.124853 4.018093 5.375756 0.000000 21 H 3.922211 4.567851 3.043405 5.413883 2.478325 22 O 4.470620 1.202252 2.814371 2.271982 6.098189 23 O 2.817815 3.415213 4.467688 2.272197 5.044414 21 22 23 21 H 0.000000 22 O 5.139346 0.000000 23 O 6.072749 4.485125 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307147 0.789905 -0.661221 2 6 0 -2.355887 -0.608919 -0.731172 3 6 0 -1.356813 1.380810 0.159739 4 6 0 -1.447660 -1.344089 0.040913 5 6 0 0.418971 0.710109 -1.104921 6 6 0 0.391275 -0.690904 -1.116380 7 6 0 -1.076674 -0.833734 1.416336 8 1 0 -1.358463 -2.413180 -0.117330 9 6 0 -0.984052 0.720789 1.472454 10 1 0 -0.158253 -1.307328 1.774031 11 1 0 -1.868336 -1.174350 2.096435 12 1 0 0.001847 1.055494 1.806156 13 1 0 -1.687315 1.099258 2.225807 14 1 0 -1.192493 2.451306 0.104212 15 6 0 1.505587 1.123893 -0.190296 16 1 0 0.127465 1.364811 -1.912966 17 6 0 1.459845 -1.153666 -0.201742 18 1 0 0.098453 -1.320076 -1.943832 19 8 0 2.033931 -0.029088 0.403204 20 1 0 -2.825115 1.384314 -1.410829 21 1 0 -2.908566 -1.089481 -1.535203 22 8 0 1.832997 -2.266061 0.060451 23 8 0 1.918836 2.218159 0.087751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1972095 0.8602563 0.6621201 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.8180161597 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.74D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.005431 -0.000861 0.007419 Ang= -1.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679160221 A.U. after 13 cycles NFock= 13 Conv=0.54D-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 0.003133630 0.003044160 -0.002643938 2 6 -0.003352967 -0.003589203 -0.002248955 3 6 -0.003067557 -0.003737608 0.000292421 4 6 0.004579327 0.002889829 0.004350270 5 6 -0.001481237 0.000916948 -0.000078643 6 6 -0.001056445 0.001270163 0.000433989 7 6 -0.000165278 0.000316307 0.000493922 8 1 -0.000235988 -0.000073163 -0.002076471 9 6 0.000045270 0.000146871 0.000252704 10 1 0.000229271 -0.000175040 0.000062446 11 1 -0.000245605 -0.000043969 0.000058661 12 1 -0.000256594 0.000096204 -0.000028732 13 1 0.000240777 0.000246330 -0.000134698 14 1 0.000119899 -0.000328430 0.002095754 15 6 0.000504539 -0.000019375 -0.000138917 16 1 0.000242392 -0.000566891 -0.000114481 17 6 0.000377275 -0.000447896 -0.000334846 18 1 0.000596718 -0.000754393 0.000310517 19 8 0.000163865 0.000029072 -0.000178593 20 1 -0.000244242 0.000319455 -0.000035739 21 1 -0.000240582 0.000015069 -0.000263072 22 8 -0.000073121 0.000310346 0.000119663 23 8 0.000186654 0.000135212 -0.000193264 ------------------------------------------------------------------- Cartesian Forces: Max 0.004579327 RMS 0.001451344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004837947 RMS 0.000631531 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 20 22 23 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03160 -0.00274 0.00342 0.01034 0.01283 Eigenvalues --- 0.01391 0.01644 0.01862 0.02002 0.02613 Eigenvalues --- 0.02803 0.02833 0.03086 0.03535 0.03742 Eigenvalues --- 0.03801 0.03959 0.04068 0.04104 0.04304 Eigenvalues --- 0.04435 0.04596 0.05709 0.05823 0.07008 Eigenvalues --- 0.07132 0.07252 0.07786 0.08003 0.08322 Eigenvalues --- 0.10554 0.10641 0.10835 0.10860 0.11592 Eigenvalues --- 0.12346 0.16079 0.16402 0.18579 0.21073 Eigenvalues --- 0.21244 0.22357 0.23676 0.24717 0.25341 Eigenvalues --- 0.27435 0.28388 0.28492 0.28898 0.28981 Eigenvalues --- 0.29204 0.29432 0.29452 0.30278 0.30518 Eigenvalues --- 0.31079 0.32458 0.34726 0.34857 0.37321 Eigenvalues --- 0.74360 0.78038 1.028851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D58 D44 D12 1 0.59315 0.54678 -0.16154 0.13666 -0.12937 R2 D6 D60 D55 D46 1 -0.12645 0.12343 0.12247 -0.11696 0.11615 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.29035 0.03872 -0.00139 -0.03160 2 R2 -0.05551 -0.12645 -0.00017 -0.00274 3 R3 -0.00246 0.00299 -0.00022 0.00342 4 R4 -0.04817 -0.03528 0.00003 0.01034 5 R5 -0.00260 0.00002 -0.00046 0.01283 6 R6 -0.29210 0.54678 0.00008 0.01391 7 R7 -0.02407 -0.00081 0.00052 0.01644 8 R8 -0.17091 0.02951 -0.00007 0.01862 9 R9 -0.29737 0.59315 -0.00011 0.02002 10 R10 -0.02652 -0.01368 0.00001 0.02613 11 R11 -0.17094 0.02872 0.00027 0.02803 12 R12 0.08545 -0.08439 -0.00006 0.02833 13 R13 -0.01385 -0.00292 0.00053 0.03086 14 R14 -0.01915 -0.00169 -0.00011 0.03535 15 R15 -0.01316 -0.01008 0.00013 0.03742 16 R16 -0.01921 -0.00347 0.00001 0.03801 17 R17 0.02448 0.00698 -0.00004 0.03959 18 R18 -0.01270 0.00198 0.00007 0.04068 19 R19 -0.00996 0.00174 0.00010 0.04104 20 R20 -0.01278 0.00031 0.00004 0.04304 21 R21 -0.00994 0.00249 -0.00006 0.04435 22 R22 -0.09807 0.00528 0.00003 0.04596 23 R23 -0.04946 0.00261 -0.00030 0.05709 24 R24 -0.09816 0.01045 0.00019 0.05823 25 R25 -0.04948 0.00222 -0.00020 0.07008 26 A1 -0.02269 0.03931 0.00000 0.07132 27 A2 0.00943 -0.02071 0.00007 0.07252 28 A3 -0.00773 -0.01446 -0.00003 0.07786 29 A4 -0.02249 0.01494 -0.00014 0.08003 30 A5 0.00902 -0.01084 -0.00019 0.08322 31 A6 -0.00684 -0.00067 0.00029 0.10554 32 A7 -0.05792 -0.02250 0.00000 0.10641 33 A8 0.01129 0.03101 -0.00021 0.10835 34 A9 -0.10933 0.01587 0.00012 0.10860 35 A10 0.00946 -0.06480 0.00056 0.11592 36 A11 -0.01625 -0.03023 -0.00036 0.12346 37 A12 0.12448 0.00391 -0.00044 0.16079 38 A13 -0.05419 -0.05117 -0.00045 0.16402 39 A14 0.00865 0.02545 -0.00104 0.18579 40 A15 -0.11038 0.02772 -0.00030 0.21073 41 A16 0.01022 -0.06043 -0.00059 0.21244 42 A17 -0.01688 -0.02524 0.00085 0.22357 43 A18 0.12761 0.00910 0.00051 0.23676 44 A19 0.02461 -0.01677 0.00070 0.24717 45 A20 -0.06415 -0.03949 0.00007 0.25341 46 A21 -0.07143 -0.06309 -0.00106 0.27435 47 A22 -0.03347 0.01618 -0.00104 0.28388 48 A23 0.06631 0.02370 0.00057 0.28492 49 A24 0.02417 0.02218 -0.00130 0.28898 50 A25 0.02919 -0.02125 0.00009 0.28981 51 A26 -0.05229 -0.05855 -0.00059 0.29204 52 A27 -0.08008 -0.05842 0.00013 0.29432 53 A28 -0.03538 0.01602 0.00024 0.29452 54 A29 0.06834 0.02320 0.00027 0.30278 55 A30 0.02425 0.03530 0.00107 0.30518 56 A31 0.02332 0.01666 -0.00648 0.31079 57 A32 -0.07519 0.01169 0.00254 0.32458 58 A33 0.05203 -0.02097 0.00002 0.34726 59 A34 0.05169 0.00343 0.00137 0.34857 60 A35 -0.04670 -0.01349 -0.00067 0.37321 61 A36 -0.00729 -0.00038 -0.00001 0.74360 62 A37 0.02612 0.01625 -0.00011 0.78038 63 A38 -0.07571 0.00673 -0.00019 1.02885 64 A39 0.05177 -0.01449 0.000001000.00000 65 A40 0.05023 0.00044 0.000001000.00000 66 A41 -0.04636 -0.01101 0.000001000.00000 67 A42 -0.00845 -0.00030 0.000001000.00000 68 A43 0.01087 -0.00796 0.000001000.00000 69 A44 -0.19680 0.01370 0.000001000.00000 70 A45 0.18270 -0.00548 0.000001000.00000 71 A46 0.01211 -0.00667 0.000001000.00000 72 A47 -0.19741 0.01390 0.000001000.00000 73 A48 0.18327 -0.00725 0.000001000.00000 74 A49 0.03455 -0.00980 0.000001000.00000 75 D1 0.00251 -0.00064 0.000001000.00000 76 D2 0.09121 -0.01542 0.000001000.00000 77 D3 -0.08768 0.01479 0.000001000.00000 78 D4 0.00102 0.00001 0.000001000.00000 79 D5 0.01006 0.04066 0.000001000.00000 80 D6 0.03155 0.12343 0.000001000.00000 81 D7 -0.06598 -0.00486 0.000001000.00000 82 D8 0.09802 0.02608 0.000001000.00000 83 D9 0.11952 0.10884 0.000001000.00000 84 D10 0.02198 -0.01944 0.000001000.00000 85 D11 -0.00953 -0.03458 0.000001000.00000 86 D12 -0.02768 -0.12937 0.000001000.00000 87 D13 0.06698 0.01936 0.000001000.00000 88 D14 -0.09644 -0.02122 0.000001000.00000 89 D15 -0.11459 -0.11601 0.000001000.00000 90 D16 -0.01992 0.03272 0.000001000.00000 91 D17 -0.04968 0.02503 0.000001000.00000 92 D18 0.00364 0.02692 0.000001000.00000 93 D19 -0.00014 0.02073 0.000001000.00000 94 D20 -0.05003 0.03922 0.000001000.00000 95 D21 0.00329 0.04111 0.000001000.00000 96 D22 -0.00050 0.03491 0.000001000.00000 97 D23 0.07805 0.01907 0.000001000.00000 98 D24 0.13137 0.02095 0.000001000.00000 99 D25 0.12758 0.01476 0.000001000.00000 100 D26 -0.02159 -0.10971 0.000001000.00000 101 D27 0.00528 -0.09121 0.000001000.00000 102 D28 -0.01389 -0.09614 0.000001000.00000 103 D29 0.03807 -0.05199 0.000001000.00000 104 D30 0.06494 -0.03349 0.000001000.00000 105 D31 0.04576 -0.03841 0.000001000.00000 106 D32 0.01571 0.01665 0.000001000.00000 107 D33 0.04258 0.03516 0.000001000.00000 108 D34 0.02340 0.03023 0.000001000.00000 109 D35 0.02950 0.00869 0.000001000.00000 110 D36 -0.02138 -0.00463 0.000001000.00000 111 D37 -0.01926 0.01272 0.000001000.00000 112 D38 0.03211 0.00791 0.000001000.00000 113 D39 -0.01877 -0.00541 0.000001000.00000 114 D40 -0.01665 0.01194 0.000001000.00000 115 D41 -0.09947 0.02086 0.000001000.00000 116 D42 -0.15035 0.00754 0.000001000.00000 117 D43 -0.14823 0.02489 0.000001000.00000 118 D44 0.00286 0.13666 0.000001000.00000 119 D45 -0.02450 0.10991 0.000001000.00000 120 D46 -0.00742 0.11615 0.000001000.00000 121 D47 -0.05236 0.04755 0.000001000.00000 122 D48 -0.07972 0.02081 0.000001000.00000 123 D49 -0.06264 0.02705 0.000001000.00000 124 D50 -0.02768 -0.01250 0.000001000.00000 125 D51 -0.05504 -0.03924 0.000001000.00000 126 D52 -0.03796 -0.03300 0.000001000.00000 127 D53 0.01412 -0.03251 0.000001000.00000 128 D54 0.07590 0.03564 0.000001000.00000 129 D55 -0.03448 -0.11696 0.000001000.00000 130 D56 -0.06063 -0.07709 0.000001000.00000 131 D57 0.00114 -0.00895 0.000001000.00000 132 D58 -0.10924 -0.16154 0.000001000.00000 133 D59 0.05609 0.05432 0.000001000.00000 134 D60 0.11786 0.12247 0.000001000.00000 135 D61 0.00748 -0.03013 0.000001000.00000 136 D62 -0.05516 0.01065 0.000001000.00000 137 D63 0.08191 -0.00049 0.000001000.00000 138 D64 -0.04769 0.03975 0.000001000.00000 139 D65 0.08939 0.02861 0.000001000.00000 140 D66 -0.17092 -0.08137 0.000001000.00000 141 D67 -0.03385 -0.09251 0.000001000.00000 142 D68 0.04629 0.01691 0.000001000.00000 143 D69 -0.08903 0.01506 0.000001000.00000 144 D70 0.04570 -0.02488 0.000001000.00000 145 D71 -0.08962 -0.02673 0.000001000.00000 146 D72 0.16445 0.11066 0.000001000.00000 147 D73 0.02912 0.10881 0.000001000.00000 148 D74 0.01424 -0.01083 0.000001000.00000 149 D75 0.05498 -0.03304 0.000001000.00000 150 D76 0.06446 -0.02617 0.000001000.00000 151 D77 -0.02691 0.02068 0.000001000.00000 152 D78 0.01383 -0.00153 0.000001000.00000 153 D79 0.02331 0.00534 0.000001000.00000 154 D80 -0.03433 0.01388 0.000001000.00000 155 D81 0.00641 -0.00833 0.000001000.00000 156 D82 0.01589 -0.00146 0.000001000.00000 157 D83 0.08172 -0.05764 0.000001000.00000 158 D84 -0.04713 -0.04735 0.000001000.00000 159 D85 -0.08106 0.05193 0.000001000.00000 160 D86 0.04412 0.05333 0.000001000.00000 RFO step: Lambda0=6.080542795D-05 Lambda=-2.74865009D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09210232 RMS(Int)= 0.00296830 Iteration 2 RMS(Cart)= 0.00395689 RMS(Int)= 0.00097563 Iteration 3 RMS(Cart)= 0.00000468 RMS(Int)= 0.00097563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64830 -0.00014 0.00000 0.00172 0.00260 2.65090 R2 2.62276 0.00423 0.00000 -0.00139 -0.00081 2.62195 R3 2.05583 -0.00004 0.00000 0.00020 0.00020 2.05603 R4 2.64661 -0.00484 0.00000 0.01608 0.01634 2.66294 R5 2.05526 -0.00004 0.00000 -0.00049 -0.00049 2.05476 R6 4.31032 -0.00049 0.00000 -0.05104 -0.05121 4.25911 R7 2.86454 -0.00072 0.00000 0.00334 0.00311 2.86765 R8 2.04933 0.00212 0.00000 -0.00314 -0.00314 2.04618 R9 4.28750 -0.00043 0.00000 0.01760 0.01742 4.30491 R10 2.85960 0.00075 0.00000 -0.00030 -0.00026 2.85934 R11 2.04924 0.00203 0.00000 -0.00239 -0.00239 2.04685 R12 2.64814 -0.00046 0.00000 0.00474 0.00422 2.65236 R13 2.79558 -0.00064 0.00000 0.00877 0.00884 2.80441 R14 2.04103 -0.00003 0.00000 0.00138 0.00138 2.04241 R15 2.79817 -0.00015 0.00000 -0.00435 -0.00434 2.79383 R16 2.04080 0.00008 0.00000 -0.00033 -0.00033 2.04047 R17 2.94474 -0.00021 0.00000 -0.00035 -0.00060 2.94414 R18 2.06641 0.00004 0.00000 0.00004 0.00004 2.06645 R19 2.07464 0.00010 0.00000 -0.00019 -0.00019 2.07446 R20 2.06610 -0.00001 0.00000 -0.00069 -0.00069 2.06541 R21 2.07471 -0.00004 0.00000 0.00003 0.00003 2.07473 R22 2.64613 0.00006 0.00000 -0.00459 -0.00467 2.64145 R23 2.27200 -0.00026 0.00000 0.00069 0.00069 2.27269 R24 2.64576 -0.00018 0.00000 0.00286 0.00273 2.64849 R25 2.27193 -0.00019 0.00000 0.00018 0.00018 2.27211 A1 2.06952 -0.00095 0.00000 0.00306 0.00248 2.07200 A2 2.08796 0.00035 0.00000 -0.00050 -0.00040 2.08756 A3 2.09551 0.00059 0.00000 -0.00009 0.00020 2.09570 A4 2.06449 0.00111 0.00000 -0.00475 -0.00565 2.05884 A5 2.08934 -0.00024 0.00000 0.00402 0.00431 2.09364 A6 2.10035 -0.00083 0.00000 0.00144 0.00189 2.10224 A7 1.65081 -0.00045 0.00000 0.03105 0.03011 1.68092 A8 2.08891 -0.00061 0.00000 -0.00906 -0.00921 2.07971 A9 2.08718 0.00057 0.00000 -0.00678 -0.00700 2.08018 A10 1.73217 0.00035 0.00000 -0.00552 -0.00634 1.72582 A11 1.71521 0.00015 0.00000 0.00756 0.00903 1.72424 A12 2.02293 0.00002 0.00000 0.00122 0.00113 2.02407 A13 1.66422 0.00055 0.00000 -0.02731 -0.02828 1.63595 A14 2.07490 0.00021 0.00000 0.01020 0.01003 2.08493 A15 2.08335 -0.00031 0.00000 0.00818 0.00843 2.09178 A16 1.73942 -0.00036 0.00000 0.00439 0.00364 1.74306 A17 1.71401 0.00013 0.00000 0.00058 0.00209 1.71610 A18 2.03193 -0.00005 0.00000 -0.00792 -0.00812 2.02381 A19 1.85785 0.00014 0.00000 0.02162 0.01725 1.87510 A20 1.71814 -0.00014 0.00000 0.04801 0.04994 1.76807 A21 1.59724 0.00034 0.00000 -0.00891 -0.00689 1.59035 A22 1.87467 0.00013 0.00000 -0.00975 -0.00987 1.86479 A23 2.20754 -0.00028 0.00000 -0.00199 -0.00229 2.20524 A24 2.08431 -0.00005 0.00000 -0.01711 -0.01813 2.06619 A25 1.87515 0.00001 0.00000 -0.01398 -0.01834 1.85681 A26 1.75164 0.00022 0.00000 -0.05458 -0.05296 1.69868 A27 1.57413 0.00006 0.00000 0.03059 0.03263 1.60675 A28 1.86830 0.00003 0.00000 0.00739 0.00754 1.87585 A29 2.20693 0.00000 0.00000 0.00165 0.00147 2.20840 A30 2.07930 -0.00018 0.00000 0.00747 0.00722 2.08652 A31 1.96465 0.00051 0.00000 0.00764 0.00626 1.97091 A32 1.93602 -0.00006 0.00000 -0.00191 -0.00140 1.93462 A33 1.85630 -0.00019 0.00000 -0.00034 0.00001 1.85631 A34 1.95018 -0.00032 0.00000 -0.00059 -0.00072 1.94946 A35 1.90716 -0.00008 0.00000 0.00073 0.00168 1.90884 A36 1.84277 0.00012 0.00000 -0.00640 -0.00662 1.83616 A37 1.96986 -0.00045 0.00000 -0.00349 -0.00529 1.96457 A38 1.93132 0.00012 0.00000 -0.00116 -0.00055 1.93077 A39 1.86149 0.00021 0.00000 -0.00098 -0.00045 1.86104 A40 1.94979 0.00015 0.00000 0.00048 0.00054 1.95033 A41 1.90766 0.00003 0.00000 0.00012 0.00112 1.90878 A42 1.83656 -0.00003 0.00000 0.00564 0.00535 1.84192 A43 1.88482 0.00001 0.00000 0.00487 0.00482 1.88963 A44 2.27841 -0.00017 0.00000 -0.00521 -0.00516 2.27326 A45 2.11965 0.00016 0.00000 0.00037 0.00036 2.12001 A46 1.88785 -0.00007 0.00000 -0.00284 -0.00303 1.88483 A47 2.27557 -0.00009 0.00000 0.00416 0.00425 2.27982 A48 2.11963 0.00016 0.00000 -0.00144 -0.00139 2.11825 A49 1.90025 -0.00011 0.00000 0.00068 0.00075 1.90100 D1 0.00861 -0.00004 0.00000 -0.01680 -0.01681 -0.00820 D2 -2.87754 -0.00009 0.00000 -0.02003 -0.01943 -2.89696 D3 2.88894 0.00004 0.00000 -0.00630 -0.00693 2.88201 D4 0.00279 -0.00002 0.00000 -0.00953 -0.00955 -0.00676 D5 1.18139 -0.00016 0.00000 -0.00535 -0.00713 1.17425 D6 -0.62277 -0.00017 0.00000 -0.01569 -0.01571 -0.63848 D7 2.96534 -0.00014 0.00000 0.02066 0.01991 2.98525 D8 -1.69778 -0.00020 0.00000 -0.01584 -0.01697 -1.71475 D9 2.78125 -0.00021 0.00000 -0.02618 -0.02555 2.75570 D10 0.08617 -0.00018 0.00000 0.01018 0.01007 0.09624 D11 -1.17960 0.00012 0.00000 -0.00467 -0.00294 -1.18254 D12 0.63788 0.00008 0.00000 -0.01333 -0.01330 0.62458 D13 -2.96936 -0.00029 0.00000 0.00915 0.00983 -2.95953 D14 1.70488 0.00027 0.00000 -0.00104 0.00005 1.70493 D15 -2.76082 0.00022 0.00000 -0.00969 -0.01032 -2.77113 D16 -0.08487 -0.00014 0.00000 0.01278 0.01282 -0.07206 D17 -1.06085 0.00068 0.00000 0.13010 0.13105 -0.92981 D18 -2.99907 0.00055 0.00000 0.11678 0.11675 -2.88232 D19 1.18888 0.00055 0.00000 0.13027 0.13049 1.31938 D20 1.05262 0.00002 0.00000 0.12710 0.12754 1.18016 D21 -0.88560 -0.00012 0.00000 0.11378 0.11325 -0.77236 D22 -2.98083 -0.00011 0.00000 0.12727 0.12699 -2.85384 D23 3.11380 0.00017 0.00000 0.12896 0.12947 -3.03992 D24 1.17558 0.00004 0.00000 0.11564 0.11517 1.29075 D25 -0.91965 0.00004 0.00000 0.12914 0.12892 -0.79073 D26 0.55779 -0.00020 0.00000 0.07813 0.07825 0.63605 D27 2.75730 -0.00025 0.00000 0.07516 0.07447 2.83177 D28 -1.53727 -0.00012 0.00000 0.08069 0.08026 -1.45700 D29 -1.20010 0.00028 0.00000 0.04725 0.04910 -1.15100 D30 0.99940 0.00023 0.00000 0.04428 0.04532 1.04472 D31 2.98802 0.00036 0.00000 0.04981 0.05112 3.03913 D32 -3.01445 -0.00009 0.00000 0.04120 0.04184 -2.97262 D33 -0.81495 -0.00014 0.00000 0.03823 0.03806 -0.77690 D34 1.17367 -0.00001 0.00000 0.04376 0.04385 1.21752 D35 0.97195 0.00041 0.00000 0.13319 0.13188 1.10383 D36 2.92153 0.00053 0.00000 0.11437 0.11436 3.03588 D37 -1.27239 0.00039 0.00000 0.12260 0.12199 -1.15040 D38 -1.13179 0.00013 0.00000 0.12862 0.12780 -1.00399 D39 0.81779 0.00025 0.00000 0.10980 0.11028 0.92806 D40 2.90706 0.00010 0.00000 0.11803 0.11791 3.02497 D41 3.07928 0.00024 0.00000 0.13562 0.13478 -3.06912 D42 -1.25433 0.00036 0.00000 0.11680 0.11726 -1.13707 D43 0.83494 0.00022 0.00000 0.12503 0.12489 0.95984 D44 -0.63570 -0.00044 0.00000 0.07469 0.07449 -0.56121 D45 -2.83543 -0.00036 0.00000 0.07108 0.07169 -2.76374 D46 1.45233 -0.00037 0.00000 0.07976 0.08017 1.53250 D47 1.13848 0.00005 0.00000 0.04809 0.04615 1.18464 D48 -1.06125 0.00013 0.00000 0.04448 0.04336 -1.01789 D49 -3.05667 0.00012 0.00000 0.05316 0.05184 -3.00483 D50 2.95809 -0.00002 0.00000 0.04881 0.04811 3.00620 D51 0.75836 0.00006 0.00000 0.04520 0.04532 0.80368 D52 -1.23706 0.00005 0.00000 0.05388 0.05380 -1.18327 D53 0.04631 0.00044 0.00000 -0.14575 -0.14593 -0.09961 D54 -1.82237 0.00018 0.00000 -0.08147 -0.08214 -1.90451 D55 1.85569 0.00052 0.00000 -0.11559 -0.11683 1.73886 D56 1.87288 0.00039 0.00000 -0.08721 -0.08679 1.78610 D57 0.00420 0.00013 0.00000 -0.02293 -0.02300 -0.01880 D58 -2.60092 0.00048 0.00000 -0.05705 -0.05768 -2.65861 D59 -1.77984 0.00000 0.00000 -0.15101 -0.15005 -1.92989 D60 2.63466 -0.00026 0.00000 -0.08673 -0.08627 2.54839 D61 0.02954 0.00009 0.00000 -0.12085 -0.12095 -0.09142 D62 1.84586 -0.00002 0.00000 0.05953 0.05645 1.90230 D63 -1.26864 -0.00005 0.00000 0.05801 0.05548 -1.21315 D64 -0.07879 -0.00016 0.00000 0.02009 0.02075 -0.05804 D65 3.08990 -0.00019 0.00000 0.01858 0.01979 3.10969 D66 -2.75189 0.00028 0.00000 0.07352 0.07285 -2.67904 D67 0.41680 0.00025 0.00000 0.07201 0.07188 0.48869 D68 -1.88303 -0.00016 0.00000 0.05288 0.05592 -1.82711 D69 1.24113 -0.00015 0.00000 0.04456 0.04711 1.28824 D70 0.07184 -0.00006 0.00000 0.01787 0.01739 0.08923 D71 -3.08718 -0.00004 0.00000 0.00955 0.00858 -3.07860 D72 2.72337 -0.00031 0.00000 0.04691 0.04710 2.77046 D73 -0.43565 -0.00030 0.00000 0.03859 0.03828 -0.39737 D74 0.05318 -0.00026 0.00000 -0.09962 -0.09964 -0.04646 D75 -2.13637 -0.00018 0.00000 -0.09570 -0.09519 -2.23156 D76 2.12151 -0.00026 0.00000 -0.10296 -0.10277 2.01875 D77 2.24525 -0.00019 0.00000 -0.09663 -0.09715 2.14810 D78 0.05570 -0.00012 0.00000 -0.09271 -0.09269 -0.03699 D79 -1.96960 -0.00019 0.00000 -0.09998 -0.10027 -2.06987 D80 -2.00510 -0.00028 0.00000 -0.10438 -0.10465 -2.10975 D81 2.08854 -0.00021 0.00000 -0.10046 -0.10020 1.98834 D82 0.06324 -0.00028 0.00000 -0.10772 -0.10777 -0.04454 D83 0.12507 0.00012 0.00000 -0.00849 -0.00960 0.11546 D84 -3.04066 0.00014 0.00000 -0.00725 -0.00885 -3.04951 D85 -0.12270 -0.00003 0.00000 -0.00518 -0.00414 -0.12684 D86 3.03445 -0.00004 0.00000 0.00218 0.00362 3.03807 Item Value Threshold Converged? Maximum Force 0.004838 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.396633 0.001800 NO RMS Displacement 0.092070 0.001200 NO Predicted change in Energy=-9.995804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737583 2.412707 0.676751 2 6 0 0.708184 2.401989 -0.725696 3 6 0 -0.064030 1.515080 1.367233 4 6 0 -0.132304 1.466766 -1.361854 5 6 0 1.031196 -0.344866 0.718535 6 6 0 1.099505 -0.325352 -0.683232 7 6 0 -1.464900 1.117474 -0.736037 8 1 0 -0.056120 1.313486 -2.431390 9 6 0 -1.439341 1.179859 0.820476 10 1 0 -1.821803 0.148532 -1.095975 11 1 0 -2.187425 1.850391 -1.117948 12 1 0 -1.817676 0.257734 1.268954 13 1 0 -2.116034 1.973168 1.164185 14 1 0 0.057991 1.413896 2.438361 15 6 0 0.055291 -1.400462 1.086879 16 1 0 1.840697 -0.132315 1.402386 17 6 0 0.192733 -1.378944 -1.186689 18 1 0 1.945034 -0.020015 -1.281356 19 8 0 -0.486169 -1.926390 -0.089580 20 1 0 1.537492 2.938746 1.193646 21 1 0 1.478693 2.922934 -1.288923 22 8 0 -0.021894 -1.757074 -2.307670 23 8 0 -0.298042 -1.788631 2.168945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402796 0.000000 3 C 1.387474 2.400682 0.000000 4 C 2.409858 1.409169 2.730368 0.000000 5 C 2.773475 3.120153 2.253826 2.993954 0.000000 6 C 3.078556 2.755599 2.990889 2.278062 1.403566 7 C 2.919679 2.524357 2.558177 1.513097 3.238010 8 H 3.390987 2.162958 3.803977 1.083147 3.722152 9 C 2.505908 2.914809 1.517497 2.559926 2.904950 10 H 3.849611 3.408226 3.320334 2.159361 3.416942 11 H 3.477473 2.973663 3.285934 2.104799 4.307127 12 H 3.394696 3.867353 2.160058 3.350131 2.963471 13 H 2.928125 3.425163 2.112296 3.251538 3.934075 14 H 2.136057 3.377919 1.082794 3.805344 2.645407 15 C 3.895380 4.262667 2.931420 3.775245 1.484032 16 H 2.867149 3.497716 2.518558 3.753773 1.080797 17 C 4.259799 3.843652 3.868310 2.869564 2.324266 18 H 3.348172 2.775727 3.661677 2.555843 2.222654 19 O 4.573029 4.534973 3.760881 3.641072 2.335950 20 H 1.088004 2.158642 2.149844 3.389030 3.356214 21 H 2.161816 1.087333 3.378936 2.172799 3.861173 22 O 5.183690 4.509264 4.920740 3.361533 3.501606 23 O 4.577161 5.191602 3.407640 4.805374 2.440291 6 7 8 9 10 6 C 0.000000 7 C 2.942908 0.000000 8 H 2.660323 2.212985 0.000000 9 C 3.312482 1.557972 3.536353 0.000000 10 H 2.988138 1.093519 2.501617 2.209682 0.000000 11 H 3.965696 1.097755 2.560441 2.183284 1.740829 12 H 3.558225 2.209885 4.232049 1.092970 2.367452 13 H 4.363008 2.183353 4.196020 1.097902 2.919622 14 H 3.722107 3.533252 4.872123 2.216829 4.198370 15 C 2.319383 3.460347 4.444789 2.993818 3.269207 16 H 2.221808 4.130593 4.515097 3.580373 4.442363 17 C 1.478431 3.030336 2.976641 3.638660 2.529777 18 H 1.079769 3.635781 2.665600 4.160696 3.775161 19 O 2.330259 3.262043 4.020673 3.374243 2.664967 20 H 3.790625 4.006877 4.280415 3.477711 4.930773 21 H 3.325960 3.497157 2.500241 4.000350 4.315995 22 O 2.438475 3.579849 3.073243 4.518852 2.887769 23 O 3.497033 4.271525 5.553804 3.454398 4.090740 11 12 13 14 15 11 H 0.000000 12 H 2.893193 0.000000 13 H 2.286548 1.744336 0.000000 14 H 4.228446 2.494464 2.581220 0.000000 15 C 4.523171 2.508140 4.012731 3.122038 0.000000 16 H 5.148687 3.681526 4.488376 2.577218 2.212558 17 C 4.012292 3.570804 4.700391 4.578111 2.277821 18 H 4.538980 4.554032 5.142541 4.410593 3.329459 19 O 4.268007 2.896364 4.408508 4.224229 1.397796 20 H 4.516967 4.295421 3.779082 2.462398 4.586615 21 H 3.823611 4.950966 4.454420 4.264767 5.134419 22 O 4.372501 4.480683 5.509438 5.708436 3.414102 23 O 5.255084 2.703124 4.297182 3.233500 1.202658 16 17 18 19 20 16 H 0.000000 17 C 3.312579 0.000000 18 H 2.688116 2.219506 0.000000 19 O 3.295295 1.401518 3.311395 0.000000 20 H 3.093044 5.110461 3.878916 5.423229 0.000000 21 H 4.087633 4.491136 2.979678 5.367965 2.483316 22 O 4.457982 1.202349 2.817712 2.272474 6.061487 23 O 2.811618 3.415990 4.479282 2.270530 5.164154 21 22 23 21 H 0.000000 22 O 5.019172 0.000000 23 O 6.108394 4.485235 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.371279 0.526437 -0.747970 2 6 0 -2.289039 -0.868421 -0.623693 3 6 0 -1.488757 1.313574 -0.022261 4 6 0 -1.301016 -1.398646 0.229788 5 6 0 0.371946 0.681515 -1.125900 6 6 0 0.421386 -0.720907 -1.098207 7 6 0 -0.948637 -0.665734 1.505771 8 1 0 -1.096034 -2.462190 0.221901 9 6 0 -1.090132 0.880396 1.376400 10 1 0 0.046328 -0.952622 1.857230 11 1 0 -1.641993 -1.031743 2.274121 12 1 0 -0.182132 1.398239 1.695707 13 1 0 -1.881607 1.231297 2.051550 14 1 0 -1.445008 2.377309 -0.219734 15 6 0 1.433043 1.167419 -0.209209 16 1 0 0.103835 1.296476 -1.973285 17 6 0 1.522642 -1.108568 -0.191171 18 1 0 0.124370 -1.390322 -1.891659 19 8 0 2.031791 0.058239 0.394989 20 1 0 -2.943692 0.960495 -1.565093 21 1 0 -2.801090 -1.508326 -1.338269 22 8 0 1.962393 -2.192299 0.087737 23 8 0 1.775325 2.288935 0.058055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1976391 0.8636454 0.6639808 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.3311113977 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.79D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998800 0.037852 -0.001781 -0.031027 Ang= 5.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678848065 A.U. after 13 cycles NFock= 13 Conv=0.57D-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 0.004588073 0.004640415 -0.006294032 2 6 -0.007975791 -0.007052025 -0.001518262 3 6 -0.004831966 -0.006274430 -0.000233327 4 6 0.009235791 0.005578943 0.008266246 5 6 -0.001212325 0.000208689 0.000433434 6 6 -0.003215208 0.001619457 -0.000128852 7 6 -0.000364477 0.000505881 0.000394902 8 1 0.000690947 0.000260173 -0.002914713 9 6 0.000557093 0.000966891 0.000037896 10 1 0.000145024 0.000016555 -0.000045644 11 1 -0.000195649 0.000265656 0.000234276 12 1 -0.000118629 -0.000017785 -0.000039144 13 1 0.000150466 0.000168590 -0.000190441 14 1 0.000009609 -0.000665531 0.003264096 15 6 0.000962236 0.000515192 0.000717240 16 1 0.000328313 0.000531553 -0.000678475 17 6 0.000432653 -0.000470073 -0.000232765 18 1 0.000521976 -0.001092240 0.000026607 19 8 0.000097694 -0.000080548 -0.000405365 20 1 -0.000149322 0.000317272 -0.000230066 21 1 -0.000297346 -0.000239984 -0.000412232 22 8 0.000128891 0.000286055 0.000390702 23 8 0.000511946 0.000011297 -0.000442079 ------------------------------------------------------------------- Cartesian Forces: Max 0.009235791 RMS 0.002659786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010241382 RMS 0.001163085 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 20 23 24 25 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03069 0.00178 0.00324 0.00960 0.01274 Eigenvalues --- 0.01391 0.01623 0.01864 0.01998 0.02616 Eigenvalues --- 0.02817 0.02835 0.03061 0.03539 0.03737 Eigenvalues --- 0.03810 0.03967 0.04079 0.04103 0.04322 Eigenvalues --- 0.04445 0.04590 0.05723 0.05833 0.07009 Eigenvalues --- 0.07133 0.07260 0.07794 0.08006 0.08323 Eigenvalues --- 0.10574 0.10660 0.10840 0.10876 0.11609 Eigenvalues --- 0.12354 0.16089 0.16418 0.18601 0.21076 Eigenvalues --- 0.21254 0.22366 0.23682 0.24738 0.25352 Eigenvalues --- 0.27458 0.28397 0.28495 0.28920 0.28980 Eigenvalues --- 0.29212 0.29435 0.29455 0.30306 0.30516 Eigenvalues --- 0.31867 0.32506 0.34728 0.34894 0.37325 Eigenvalues --- 0.74360 0.78079 1.029051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D58 D60 D44 1 0.59588 0.55644 -0.14144 0.13526 0.13344 D12 D6 R2 D26 D15 1 -0.13259 0.12678 -0.12180 -0.11872 -0.11709 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.29005 0.04015 -0.00251 -0.03069 2 R2 -0.05326 -0.12180 0.00071 0.00178 3 R3 -0.00239 0.00266 0.00083 0.00324 4 R4 -0.04561 -0.04093 -0.00050 0.00960 5 R5 -0.00270 0.00017 0.00000 0.01274 6 R6 -0.30674 0.55644 0.00003 0.01391 7 R7 -0.02520 0.00181 -0.00011 0.01623 8 R8 -0.17119 0.03180 -0.00007 0.01864 9 R9 -0.29536 0.59588 0.00008 0.01998 10 R10 -0.02457 -0.01549 -0.00041 0.02616 11 R11 -0.17103 0.03153 0.00055 0.02817 12 R12 0.08677 -0.08683 -0.00020 0.02835 13 R13 -0.01142 -0.00581 -0.00022 0.03061 14 R14 -0.01861 -0.00186 -0.00003 0.03539 15 R15 -0.01433 -0.00717 0.00027 0.03737 16 R16 -0.01909 -0.00294 0.00011 0.03810 17 R17 0.02391 0.00649 0.00003 0.03967 18 R18 -0.01256 0.00218 0.00060 0.04079 19 R19 -0.00990 0.00185 0.00054 0.04103 20 R20 -0.01281 0.00066 0.00064 0.04322 21 R21 -0.00983 0.00252 0.00046 0.04445 22 R22 -0.09870 0.00529 -0.00007 0.04590 23 R23 -0.04911 0.00295 -0.00110 0.05723 24 R24 -0.09722 0.01075 -0.00050 0.05833 25 R25 -0.04926 0.00270 -0.00002 0.07009 26 A1 -0.02032 0.03487 0.00002 0.07133 27 A2 0.00863 -0.01820 0.00034 0.07260 28 A3 -0.00782 -0.01262 0.00048 0.07794 29 A4 -0.02593 0.02093 -0.00030 0.08006 30 A5 0.01168 -0.01315 -0.00011 0.08323 31 A6 -0.00563 -0.00382 0.00057 0.10574 32 A7 -0.04959 -0.03164 0.00027 0.10660 33 A8 0.00962 0.03251 -0.00034 0.10840 34 A9 -0.11029 0.02218 0.00023 0.10876 35 A10 0.00724 -0.06222 0.00109 0.11609 36 A11 -0.01205 -0.02962 -0.00041 0.12354 37 A12 0.12551 0.00309 -0.00058 0.16089 38 A13 -0.06130 -0.04401 -0.00103 0.16418 39 A14 0.01028 0.02363 -0.00177 0.18601 40 A15 -0.10815 0.02414 -0.00064 0.21076 41 A16 0.01208 -0.06761 -0.00110 0.21254 42 A17 -0.01659 -0.02107 0.00129 0.22366 43 A18 0.12385 0.00931 0.00082 0.23682 44 A19 0.02898 -0.01776 0.00138 0.24738 45 A20 -0.04648 -0.05288 0.00076 0.25352 46 A21 -0.07708 -0.05671 -0.00136 0.27458 47 A22 -0.03610 0.02273 -0.00132 0.28397 48 A23 0.06854 0.02265 0.00086 0.28495 49 A24 0.02336 0.02723 -0.00192 0.28920 50 A25 0.02406 -0.02114 0.00015 0.28980 51 A26 -0.06956 -0.04428 -0.00077 0.29212 52 A27 -0.06722 -0.05932 0.00001 0.29435 53 A28 -0.03305 0.01055 0.00023 0.29455 54 A29 0.06526 0.02295 0.00019 0.30306 55 A30 0.02386 0.03025 0.00085 0.30516 56 A31 0.02697 0.01325 -0.01194 0.31867 57 A32 -0.07493 0.01194 0.00450 0.32506 58 A33 0.04996 -0.01859 -0.00040 0.34728 59 A34 0.04953 0.00417 -0.00317 0.34894 60 A35 -0.04574 -0.01336 -0.00066 0.37325 61 A36 -0.00849 -0.00020 0.00003 0.74360 62 A37 0.02232 0.02136 -0.00028 0.78079 63 A38 -0.07619 0.00755 -0.00299 1.02905 64 A39 0.05369 -0.01768 0.000001000.00000 65 A40 0.05201 -0.00214 0.000001000.00000 66 A41 -0.04635 -0.01184 0.000001000.00000 67 A42 -0.00741 0.00012 0.000001000.00000 68 A43 0.01255 -0.01135 0.000001000.00000 69 A44 -0.19772 0.01619 0.000001000.00000 70 A45 0.18206 -0.00459 0.000001000.00000 71 A46 0.01059 -0.00422 0.000001000.00000 72 A47 -0.19574 0.01249 0.000001000.00000 73 A48 0.18203 -0.00833 0.000001000.00000 74 A49 0.03498 -0.00948 0.000001000.00000 75 D1 -0.00264 0.00224 0.000001000.00000 76 D2 0.08486 -0.01456 0.000001000.00000 77 D3 -0.08998 0.01835 0.000001000.00000 78 D4 -0.00248 0.00155 0.000001000.00000 79 D5 0.00756 0.04297 0.000001000.00000 80 D6 0.02650 0.12678 0.000001000.00000 81 D7 -0.06408 -0.00525 0.000001000.00000 82 D8 0.09291 0.02756 0.000001000.00000 83 D9 0.11185 0.11137 0.000001000.00000 84 D10 0.02127 -0.02066 0.000001000.00000 85 D11 -0.00983 -0.03229 0.000001000.00000 86 D12 -0.03022 -0.13259 0.000001000.00000 87 D13 0.06652 0.01421 0.000001000.00000 88 D14 -0.09519 -0.01678 0.000001000.00000 89 D15 -0.11558 -0.11709 0.000001000.00000 90 D16 -0.01885 0.02972 0.000001000.00000 91 D17 -0.02016 0.00606 0.000001000.00000 92 D18 0.02920 0.00920 0.000001000.00000 93 D19 0.02993 0.00191 0.000001000.00000 94 D20 -0.02090 0.01805 0.000001000.00000 95 D21 0.02847 0.02119 0.000001000.00000 96 D22 0.02919 0.01390 0.000001000.00000 97 D23 0.10898 -0.00256 0.000001000.00000 98 D24 0.15834 0.00058 0.000001000.00000 99 D25 0.15907 -0.00671 0.000001000.00000 100 D26 -0.00217 -0.11872 0.000001000.00000 101 D27 0.02407 -0.09933 0.000001000.00000 102 D28 0.00685 -0.10511 0.000001000.00000 103 D29 0.04922 -0.05291 0.000001000.00000 104 D30 0.07546 -0.03352 0.000001000.00000 105 D31 0.05824 -0.03930 0.000001000.00000 106 D32 0.02322 0.01399 0.000001000.00000 107 D33 0.04947 0.03339 0.000001000.00000 108 D34 0.03224 0.02761 0.000001000.00000 109 D35 0.05902 -0.01199 0.000001000.00000 110 D36 0.00434 -0.02201 0.000001000.00000 111 D37 0.00907 -0.00653 0.000001000.00000 112 D38 0.06105 -0.01359 0.000001000.00000 113 D39 0.00637 -0.02361 0.000001000.00000 114 D40 0.01111 -0.00813 0.000001000.00000 115 D41 -0.06727 0.00005 0.000001000.00000 116 D42 -0.12195 -0.00997 0.000001000.00000 117 D43 -0.11721 0.00552 0.000001000.00000 118 D44 0.01957 0.13344 0.000001000.00000 119 D45 -0.00761 0.10793 0.000001000.00000 120 D46 0.01176 0.11248 0.000001000.00000 121 D47 -0.04270 0.04713 0.000001000.00000 122 D48 -0.06988 0.02162 0.000001000.00000 123 D49 -0.05051 0.02617 0.000001000.00000 124 D50 -0.01753 -0.01131 0.000001000.00000 125 D51 -0.04471 -0.03682 0.000001000.00000 126 D52 -0.02534 -0.03228 0.000001000.00000 127 D53 -0.02959 0.00202 0.000001000.00000 128 D54 0.05091 0.05570 0.000001000.00000 129 D55 -0.06636 -0.08400 0.000001000.00000 130 D56 -0.08538 -0.05542 0.000001000.00000 131 D57 -0.00488 -0.00174 0.000001000.00000 132 D58 -0.12215 -0.14144 0.000001000.00000 133 D59 0.01403 0.08157 0.000001000.00000 134 D60 0.09453 0.13526 0.000001000.00000 135 D61 -0.02274 -0.00444 0.000001000.00000 136 D62 -0.04131 0.00347 0.000001000.00000 137 D63 0.09510 -0.00795 0.000001000.00000 138 D64 -0.04184 0.03689 0.000001000.00000 139 D65 0.09457 0.02547 0.000001000.00000 140 D66 -0.15159 -0.08560 0.000001000.00000 141 D67 -0.01519 -0.09702 0.000001000.00000 142 D68 0.05924 0.00300 0.000001000.00000 143 D69 -0.07765 0.00059 0.000001000.00000 144 D70 0.05042 -0.03402 0.000001000.00000 145 D71 -0.08648 -0.03643 0.000001000.00000 146 D72 0.17368 0.09219 0.000001000.00000 147 D73 0.03679 0.08978 0.000001000.00000 148 D74 -0.01283 -0.00262 0.000001000.00000 149 D75 0.03039 -0.02769 0.000001000.00000 150 D76 0.03750 -0.01923 0.000001000.00000 151 D77 -0.05223 0.02733 0.000001000.00000 152 D78 -0.00901 0.00226 0.000001000.00000 153 D79 -0.00190 0.01072 0.000001000.00000 154 D80 -0.06174 0.02132 0.000001000.00000 155 D81 -0.01852 -0.00376 0.000001000.00000 156 D82 -0.01141 0.00471 0.000001000.00000 157 D83 0.07863 -0.06059 0.000001000.00000 158 D84 -0.04994 -0.04998 0.000001000.00000 159 D85 -0.08220 0.05925 0.000001000.00000 160 D86 0.04598 0.06102 0.000001000.00000 RFO step: Lambda0=2.040035180D-04 Lambda=-1.09088130D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04060839 RMS(Int)= 0.00059895 Iteration 2 RMS(Cart)= 0.00078060 RMS(Int)= 0.00022354 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00022354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65090 -0.00268 0.00000 0.00161 0.00175 2.65265 R2 2.62195 0.00608 0.00000 0.00873 0.00892 2.63086 R3 2.05603 -0.00007 0.00000 -0.00061 -0.00061 2.05541 R4 2.66294 -0.01024 0.00000 -0.03711 -0.03716 2.62578 R5 2.05476 -0.00011 0.00000 0.00071 0.00071 2.05547 R6 4.25911 -0.00122 0.00000 0.05823 0.05819 4.31731 R7 2.86765 -0.00167 0.00000 -0.00589 -0.00600 2.86166 R8 2.04618 0.00329 0.00000 0.01093 0.01093 2.05712 R9 4.30491 -0.00109 0.00000 0.03595 0.03590 4.34081 R10 2.85934 0.00084 0.00000 0.00229 0.00240 2.86174 R11 2.04685 0.00289 0.00000 0.00987 0.00987 2.05672 R12 2.65236 -0.00062 0.00000 -0.00970 -0.00984 2.64252 R13 2.80441 -0.00124 0.00000 -0.00760 -0.00757 2.79684 R14 2.04241 -0.00008 0.00000 -0.00111 -0.00111 2.04130 R15 2.79383 -0.00040 0.00000 -0.00040 -0.00042 2.79341 R16 2.04047 0.00009 0.00000 0.00030 0.00030 2.04077 R17 2.94414 -0.00074 0.00000 -0.00025 -0.00024 2.94390 R18 2.06645 -0.00004 0.00000 -0.00015 -0.00015 2.06630 R19 2.07446 0.00022 0.00000 0.00050 0.00050 2.07496 R20 2.06541 0.00004 0.00000 0.00077 0.00077 2.06618 R21 2.07473 -0.00003 0.00000 0.00005 0.00005 2.07479 R22 2.64145 0.00039 0.00000 0.00400 0.00401 2.64546 R23 2.27269 -0.00055 0.00000 -0.00115 -0.00115 2.27154 R24 2.64849 -0.00012 0.00000 -0.00131 -0.00134 2.64715 R25 2.27211 -0.00048 0.00000 -0.00065 -0.00065 2.27146 A1 2.07200 -0.00150 0.00000 -0.00313 -0.00312 2.06888 A2 2.08756 0.00041 0.00000 0.00053 0.00048 2.08804 A3 2.09570 0.00105 0.00000 0.00258 0.00259 2.09829 A4 2.05884 0.00244 0.00000 0.01099 0.01076 2.06960 A5 2.09364 -0.00067 0.00000 -0.00533 -0.00524 2.08840 A6 2.10224 -0.00174 0.00000 -0.00533 -0.00523 2.09701 A7 1.68092 -0.00102 0.00000 -0.02059 -0.02069 1.66023 A8 2.07971 -0.00120 0.00000 -0.00001 -0.00001 2.07969 A9 2.08018 0.00106 0.00000 0.00633 0.00608 2.08626 A10 1.72582 0.00132 0.00000 0.00713 0.00682 1.73264 A11 1.72424 -0.00011 0.00000 -0.00901 -0.00867 1.71557 A12 2.02407 0.00007 0.00000 0.00435 0.00436 2.02843 A13 1.63595 0.00084 0.00000 0.01189 0.01158 1.64753 A14 2.08493 0.00029 0.00000 -0.00011 -0.00004 2.08489 A15 2.09178 -0.00072 0.00000 -0.00356 -0.00348 2.08831 A16 1.74306 -0.00006 0.00000 -0.00997 -0.01008 1.73297 A17 1.71610 -0.00012 0.00000 -0.00217 -0.00182 1.71428 A18 2.02381 0.00013 0.00000 0.00356 0.00345 2.02727 A19 1.87510 -0.00007 0.00000 -0.00320 -0.00417 1.87092 A20 1.76807 -0.00009 0.00000 -0.02351 -0.02290 1.74518 A21 1.59035 0.00041 0.00000 -0.00694 -0.00657 1.58379 A22 1.86479 0.00041 0.00000 0.00599 0.00592 1.87071 A23 2.20524 -0.00059 0.00000 -0.00026 -0.00036 2.20489 A24 2.06619 0.00002 0.00000 0.01287 0.01253 2.07871 A25 1.85681 -0.00012 0.00000 0.00591 0.00492 1.86174 A26 1.69868 0.00113 0.00000 0.02712 0.02736 1.72604 A27 1.60675 -0.00038 0.00000 -0.01910 -0.01858 1.58818 A28 1.87585 -0.00001 0.00000 -0.00158 -0.00149 1.87435 A29 2.20840 -0.00004 0.00000 -0.00222 -0.00230 2.20610 A30 2.08652 -0.00020 0.00000 -0.00101 -0.00102 2.08550 A31 1.97091 0.00049 0.00000 -0.00019 -0.00023 1.97068 A32 1.93462 -0.00002 0.00000 0.00000 0.00002 1.93464 A33 1.85631 -0.00023 0.00000 0.00064 0.00064 1.85695 A34 1.94946 -0.00030 0.00000 0.00051 0.00038 1.94985 A35 1.90884 -0.00011 0.00000 -0.00382 -0.00366 1.90517 A36 1.83616 0.00015 0.00000 0.00298 0.00298 1.83913 A37 1.96457 -0.00103 0.00000 0.00384 0.00355 1.96813 A38 1.93077 0.00021 0.00000 0.00332 0.00342 1.93419 A39 1.86104 0.00049 0.00000 -0.00288 -0.00279 1.85825 A40 1.95033 0.00046 0.00000 -0.00110 -0.00115 1.94917 A41 1.90878 0.00002 0.00000 -0.00309 -0.00288 1.90590 A42 1.84192 -0.00009 0.00000 -0.00061 -0.00065 1.84126 A43 1.88963 -0.00014 0.00000 -0.00295 -0.00296 1.88667 A44 2.27326 -0.00008 0.00000 0.00249 0.00249 2.27574 A45 2.12001 0.00022 0.00000 0.00063 0.00062 2.12062 A46 1.88483 -0.00012 0.00000 0.00050 0.00042 1.88525 A47 2.27982 -0.00010 0.00000 -0.00227 -0.00223 2.27759 A48 2.11825 0.00022 0.00000 0.00189 0.00192 2.12017 A49 1.90100 -0.00016 0.00000 -0.00183 -0.00181 1.89919 D1 -0.00820 -0.00006 0.00000 0.00525 0.00519 -0.00300 D2 -2.89696 0.00006 0.00000 0.00454 0.00463 -2.89233 D3 2.88201 -0.00009 0.00000 0.00549 0.00533 2.88734 D4 -0.00676 0.00003 0.00000 0.00479 0.00477 -0.00199 D5 1.17425 0.00009 0.00000 0.00861 0.00823 1.18249 D6 -0.63848 -0.00054 0.00000 0.01265 0.01265 -0.62583 D7 2.98525 -0.00039 0.00000 -0.01277 -0.01294 2.97231 D8 -1.71475 0.00021 0.00000 0.00867 0.00841 -1.70634 D9 2.75570 -0.00042 0.00000 0.01271 0.01283 2.76853 D10 0.09624 -0.00026 0.00000 -0.01271 -0.01275 0.08349 D11 -1.18254 0.00001 0.00000 -0.00083 -0.00049 -1.18303 D12 0.62458 0.00050 0.00000 -0.00538 -0.00534 0.61924 D13 -2.95953 -0.00023 0.00000 -0.00476 -0.00462 -2.96415 D14 1.70493 0.00006 0.00000 -0.00010 0.00009 1.70502 D15 -2.77113 0.00055 0.00000 -0.00465 -0.00477 -2.77590 D16 -0.07206 -0.00018 0.00000 -0.00403 -0.00405 -0.07611 D17 -0.92981 0.00097 0.00000 -0.05844 -0.05832 -0.98813 D18 -2.88232 0.00058 0.00000 -0.05411 -0.05404 -2.93637 D19 1.31938 0.00048 0.00000 -0.06252 -0.06255 1.25683 D20 1.18016 -0.00023 0.00000 -0.06197 -0.06197 1.11819 D21 -0.77236 -0.00062 0.00000 -0.05764 -0.05770 -0.83005 D22 -2.85384 -0.00072 0.00000 -0.06605 -0.06620 -2.92004 D23 -3.03992 0.00015 0.00000 -0.05792 -0.05794 -3.09786 D24 1.29075 -0.00024 0.00000 -0.05359 -0.05366 1.23709 D25 -0.79073 -0.00034 0.00000 -0.06200 -0.06217 -0.85290 D26 0.63605 -0.00047 0.00000 -0.03125 -0.03116 0.60488 D27 2.83177 -0.00049 0.00000 -0.02717 -0.02726 2.80451 D28 -1.45700 -0.00022 0.00000 -0.02781 -0.02787 -1.48487 D29 -1.15100 0.00026 0.00000 -0.01128 -0.01088 -1.16188 D30 1.04472 0.00025 0.00000 -0.00720 -0.00698 1.03774 D31 3.03913 0.00052 0.00000 -0.00784 -0.00758 3.03155 D32 -2.97262 -0.00034 0.00000 -0.00604 -0.00589 -2.97851 D33 -0.77690 -0.00035 0.00000 -0.00196 -0.00199 -0.77889 D34 1.21752 -0.00009 0.00000 -0.00261 -0.00260 1.21492 D35 1.10383 0.00012 0.00000 -0.06008 -0.06037 1.04345 D36 3.03588 0.00049 0.00000 -0.05046 -0.05048 2.98540 D37 -1.15040 0.00035 0.00000 -0.05157 -0.05176 -1.20215 D38 -1.00399 -0.00037 0.00000 -0.06105 -0.06125 -1.06525 D39 0.92806 0.00000 0.00000 -0.05143 -0.05136 0.87670 D40 3.02497 -0.00013 0.00000 -0.05254 -0.05264 2.97233 D41 -3.06912 -0.00046 0.00000 -0.06159 -0.06179 -3.13091 D42 -1.13707 -0.00009 0.00000 -0.05197 -0.05190 -1.18897 D43 0.95984 -0.00023 0.00000 -0.05308 -0.05318 0.90666 D44 -0.56121 -0.00088 0.00000 -0.01232 -0.01236 -0.57358 D45 -2.76374 -0.00084 0.00000 -0.01285 -0.01271 -2.77645 D46 1.53250 -0.00089 0.00000 -0.01671 -0.01658 1.51592 D47 1.18464 0.00016 0.00000 -0.00433 -0.00480 1.17984 D48 -1.01789 0.00020 0.00000 -0.00486 -0.00515 -1.02304 D49 -3.00483 0.00015 0.00000 -0.00872 -0.00902 -3.01385 D50 3.00620 0.00004 0.00000 -0.01120 -0.01138 2.99482 D51 0.80368 0.00007 0.00000 -0.01173 -0.01174 0.79194 D52 -1.18327 0.00003 0.00000 -0.01559 -0.01560 -1.19887 D53 -0.09961 0.00120 0.00000 0.07018 0.06991 -0.02971 D54 -1.90451 0.00000 0.00000 0.03823 0.03795 -1.86656 D55 1.73886 0.00057 0.00000 0.04840 0.04800 1.78686 D56 1.78610 0.00124 0.00000 0.04485 0.04484 1.83094 D57 -0.01880 0.00004 0.00000 0.01290 0.01288 -0.00592 D58 -2.65861 0.00061 0.00000 0.02307 0.02293 -2.63568 D59 -1.92989 0.00102 0.00000 0.08236 0.08241 -1.84748 D60 2.54839 -0.00018 0.00000 0.05041 0.05046 2.59885 D61 -0.09142 0.00039 0.00000 0.06058 0.06051 -0.03091 D62 1.90230 -0.00006 0.00000 -0.02247 -0.02314 1.87917 D63 -1.21315 -0.00027 0.00000 -0.02989 -0.03042 -1.24357 D64 -0.05804 -0.00008 0.00000 -0.01137 -0.01120 -0.06924 D65 3.10969 -0.00029 0.00000 -0.01878 -0.01848 3.09121 D66 -2.67904 0.00037 0.00000 -0.04050 -0.04078 -2.71982 D67 0.48869 0.00016 0.00000 -0.04792 -0.04806 0.44063 D68 -1.82711 -0.00028 0.00000 -0.02638 -0.02569 -1.85280 D69 1.28824 -0.00013 0.00000 -0.02075 -0.02017 1.26808 D70 0.08923 0.00002 0.00000 -0.01007 -0.01016 0.07907 D71 -3.07860 0.00017 0.00000 -0.00445 -0.00464 -3.08324 D72 2.77046 -0.00045 0.00000 -0.01979 -0.01981 2.75065 D73 -0.39737 -0.00031 0.00000 -0.01417 -0.01429 -0.41166 D74 -0.04646 -0.00032 0.00000 0.02550 0.02549 -0.02097 D75 -2.23156 -0.00016 0.00000 0.01893 0.01905 -2.21251 D76 2.01875 -0.00033 0.00000 0.02225 0.02231 2.04106 D77 2.14810 -0.00020 0.00000 0.02575 0.02565 2.17375 D78 -0.03699 -0.00004 0.00000 0.01918 0.01920 -0.01779 D79 -2.06987 -0.00021 0.00000 0.02250 0.02247 -2.04741 D80 -2.10975 -0.00026 0.00000 0.02736 0.02727 -2.08248 D81 1.98834 -0.00010 0.00000 0.02079 0.02082 2.00917 D82 -0.04454 -0.00027 0.00000 0.02411 0.02409 -0.02045 D83 0.11546 0.00009 0.00000 0.00486 0.00459 0.12005 D84 -3.04951 0.00027 0.00000 0.01154 0.01113 -3.03838 D85 -0.12684 -0.00005 0.00000 0.00299 0.00322 -0.12362 D86 3.03807 -0.00018 0.00000 -0.00193 -0.00163 3.03644 Item Value Threshold Converged? Maximum Force 0.010241 0.000450 NO RMS Force 0.001163 0.000300 NO Maximum Displacement 0.201130 0.001800 NO RMS Displacement 0.040617 0.001200 NO Predicted change in Energy=-4.996930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724020 2.408735 0.692971 2 6 0 0.711099 2.404113 -0.710685 3 6 0 -0.093758 1.507097 1.368613 4 6 0 -0.114295 1.497731 -1.364841 5 6 0 1.058526 -0.350574 0.704693 6 6 0 1.081087 -0.345315 -0.693475 7 6 0 -1.459998 1.148338 -0.764572 8 1 0 -0.018915 1.361737 -2.440460 9 6 0 -1.453207 1.169637 0.793114 10 1 0 -1.824062 0.193899 -1.154592 11 1 0 -2.168522 1.902333 -1.132181 12 1 0 -1.830651 0.232649 1.211520 13 1 0 -2.142687 1.947532 1.146592 14 1 0 0.016969 1.384384 2.444571 15 6 0 0.108106 -1.405298 1.122704 16 1 0 1.878563 -0.093004 1.358946 17 6 0 0.153310 -1.399805 -1.154332 18 1 0 1.912412 -0.057715 -1.319918 19 8 0 -0.480917 -1.941093 -0.028706 20 1 0 1.519531 2.928873 1.221802 21 1 0 1.495533 2.922184 -1.257840 22 8 0 -0.101875 -1.784479 -2.264165 23 8 0 -0.191609 -1.793247 2.220240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403723 0.000000 3 C 1.392194 2.403313 0.000000 4 C 2.401518 1.389505 2.733547 0.000000 5 C 2.779536 3.116457 2.284621 3.012426 0.000000 6 C 3.103952 2.774264 3.010630 2.297060 1.398360 7 C 2.912553 2.508692 2.558476 1.514369 3.278482 8 H 3.386229 2.147461 3.812580 1.088370 3.739636 9 C 2.507131 2.910251 1.514325 2.560683 2.937288 10 H 3.848599 3.392512 3.329415 2.160437 3.473141 11 H 3.457517 2.953245 3.273351 2.106581 4.343218 12 H 3.395672 3.856244 2.160022 3.344240 2.990714 13 H 2.938790 3.435409 2.107460 3.259446 3.965392 14 H 2.148795 3.387817 1.088580 3.813358 2.668726 15 C 3.887270 4.270425 2.929721 3.829480 1.480026 16 H 2.834642 3.447019 2.539777 3.731077 1.080208 17 C 4.271208 3.870109 3.856991 2.917472 2.318680 18 H 3.398142 2.806228 3.701561 2.555185 2.216740 19 O 4.570962 4.557061 3.740642 3.707448 2.331847 20 H 1.087678 2.159500 2.155390 3.377614 3.351821 21 H 2.159752 1.087710 3.380321 2.152223 3.841023 22 O 5.197095 4.540763 4.902205 3.403210 3.495244 23 O 4.563724 5.198368 3.409855 4.867167 2.437422 6 7 8 9 10 6 C 0.000000 7 C 2.948417 0.000000 8 H 2.678803 2.220553 0.000000 9 C 3.305702 1.557846 3.542611 0.000000 10 H 2.990530 1.093441 2.505166 2.209787 0.000000 11 H 3.975467 1.098021 2.573839 2.180660 1.742958 12 H 3.527218 2.209256 4.230152 1.093378 2.366438 13 H 4.362993 2.181129 4.209573 1.097930 2.910705 14 H 3.737852 3.540587 4.885216 2.221451 4.214336 15 C 2.317060 3.541444 4.513176 3.029293 3.387740 16 H 2.216317 4.146837 4.489119 3.607648 4.484376 17 C 1.478211 3.041005 3.051213 3.602149 2.539665 18 H 1.079929 3.624379 2.645843 4.159169 3.748584 19 O 2.329867 3.323354 4.115664 3.361157 2.762218 20 H 3.818485 3.999198 4.270234 3.480784 4.930208 21 H 3.341680 3.482098 2.475306 3.996611 4.298129 22 O 2.436731 3.562961 3.152243 4.460924 2.847992 23 O 3.493708 4.378452 5.630797 3.522357 4.243012 11 12 13 14 15 11 H 0.000000 12 H 2.897401 0.000000 13 H 2.279368 1.744250 0.000000 14 H 4.223482 2.502122 2.581860 0.000000 15 C 4.605211 2.539594 4.038330 3.088359 0.000000 16 H 5.154220 3.726400 4.514348 2.612813 2.216404 17 C 4.036771 3.492602 4.665890 4.552187 2.277492 18 H 4.531121 4.528025 5.152525 4.454630 3.322334 19 O 4.340229 2.843430 4.389101 4.174181 1.399917 20 H 4.494080 4.300402 3.792167 2.477561 4.559275 21 H 3.805415 4.939113 4.468544 4.273035 5.130210 22 O 4.375500 4.374683 5.452163 5.676972 3.414492 23 O 5.366957 2.794321 4.353488 3.192360 1.202047 16 17 18 19 20 16 H 0.000000 17 C 3.316745 0.000000 18 H 2.679310 2.218798 0.000000 19 O 3.302750 1.400811 3.307924 0.000000 20 H 3.046220 5.123478 3.941370 5.411296 0.000000 21 H 4.010691 4.526795 3.009558 5.391529 2.479767 22 O 4.462080 1.202007 2.816145 2.272768 6.082484 23 O 2.813941 3.414894 4.468970 2.272293 5.120869 21 22 23 21 H 0.000000 22 O 5.071201 0.000000 23 O 6.097440 4.485311 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344334 0.645883 -0.726698 2 6 0 -2.317527 -0.756878 -0.682180 3 6 0 -1.437815 1.353674 0.057814 4 6 0 -1.385335 -1.378136 0.139877 5 6 0 0.407516 0.691858 -1.115320 6 6 0 0.423677 -0.706379 -1.106198 7 6 0 -1.019567 -0.742001 1.464588 8 1 0 -1.234404 -2.453467 0.066165 9 6 0 -1.065336 0.814619 1.423046 10 1 0 -0.052328 -1.109048 1.818618 11 1 0 -1.753967 -1.104713 2.195852 12 1 0 -0.127920 1.255734 1.772538 13 1 0 -1.835265 1.171923 2.119460 14 1 0 -1.334084 2.428557 -0.079559 15 6 0 1.473650 1.147475 -0.195403 16 1 0 0.124038 1.323192 -1.944723 17 6 0 1.502879 -1.129820 -0.189067 18 1 0 0.129978 -1.355972 -1.917380 19 8 0 2.038597 0.018113 0.408869 20 1 0 -2.887868 1.148415 -1.523616 21 1 0 -2.841964 -1.329641 -1.443771 22 8 0 1.909685 -2.227553 0.083536 23 8 0 1.850086 2.257346 0.071804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959075 0.8561377 0.6597741 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9258525885 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 -0.016662 0.003532 0.014022 Ang= -2.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679280554 A.U. after 13 cycles NFock= 13 Conv=0.57D-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 -0.000315261 -0.000341777 0.000200822 2 6 0.000890717 0.000928403 0.000841111 3 6 0.000554971 0.000517184 0.000668192 4 6 -0.000656281 -0.000894309 -0.001368184 5 6 0.000289565 0.000108190 -0.000500772 6 6 -0.000139198 0.000305556 0.000643330 7 6 -0.000042310 0.000045481 -0.000321720 8 1 -0.000181111 0.000103299 0.000581430 9 6 0.000058600 -0.000140360 0.000103909 10 1 0.000005071 -0.000134209 -0.000001397 11 1 0.000028278 -0.000076348 -0.000066055 12 1 0.000023299 -0.000113852 0.000050209 13 1 0.000017190 -0.000050222 0.000065404 14 1 -0.000272140 0.000060240 -0.000740117 15 6 0.000033637 -0.000208525 -0.000233036 16 1 -0.000009714 0.000139472 -0.000058137 17 6 -0.000122838 -0.000007472 0.000175554 18 1 0.000059226 -0.000369923 -0.000115915 19 8 -0.000031099 0.000130759 0.000044668 20 1 -0.000004994 -0.000005557 0.000024398 21 1 0.000037962 0.000004841 0.000043091 22 8 -0.000133696 -0.000020320 -0.000209216 23 8 -0.000089874 0.000019447 0.000172433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368184 RMS 0.000366395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001413809 RMS 0.000173668 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 20 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03129 0.00103 0.00386 0.00976 0.01290 Eigenvalues --- 0.01395 0.01620 0.01872 0.01995 0.02629 Eigenvalues --- 0.02826 0.02830 0.03078 0.03526 0.03744 Eigenvalues --- 0.03803 0.03959 0.04081 0.04129 0.04346 Eigenvalues --- 0.04476 0.04588 0.05749 0.05823 0.07011 Eigenvalues --- 0.07131 0.07254 0.07778 0.08006 0.08327 Eigenvalues --- 0.10583 0.10665 0.10843 0.10888 0.11620 Eigenvalues --- 0.12362 0.16077 0.16455 0.18623 0.21079 Eigenvalues --- 0.21270 0.22376 0.23687 0.24753 0.25416 Eigenvalues --- 0.27484 0.28438 0.28526 0.28939 0.28981 Eigenvalues --- 0.29220 0.29439 0.29458 0.30347 0.30536 Eigenvalues --- 0.32388 0.33021 0.34730 0.34978 0.37374 Eigenvalues --- 0.74361 0.78166 1.029291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D58 D60 D12 1 0.58885 0.55259 -0.14247 0.14119 -0.13277 D6 D44 D26 D15 D9 1 0.12766 0.12723 -0.12529 -0.12409 0.12010 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.29395 0.04196 0.00011 -0.03129 2 R2 -0.05394 -0.11777 0.00031 0.00103 3 R3 -0.00264 0.00266 -0.00027 0.00386 4 R4 -0.05600 -0.03352 0.00008 0.00976 5 R5 -0.00263 0.00005 -0.00001 0.01290 6 R6 -0.28375 0.55259 0.00006 0.01395 7 R7 -0.02608 0.00155 0.00008 0.01620 8 R8 -0.17035 0.02530 0.00006 0.01872 9 R9 -0.27782 0.58885 -0.00004 0.01995 10 R10 -0.02532 -0.01188 0.00012 0.02629 11 R11 -0.17045 0.02704 -0.00002 0.02826 12 R12 0.08283 -0.09068 -0.00010 0.02830 13 R13 -0.01388 -0.00377 0.00008 0.03078 14 R14 -0.01966 -0.00195 0.00003 0.03526 15 R15 -0.01478 -0.00622 -0.00003 0.03744 16 R16 -0.01979 -0.00267 -0.00008 0.03803 17 R17 0.02501 0.00737 0.00000 0.03959 18 R18 -0.01311 0.00289 -0.00008 0.04081 19 R19 -0.01017 0.00145 -0.00018 0.04129 20 R20 -0.01314 0.00108 -0.00022 0.04346 21 R21 -0.01022 0.00230 -0.00031 0.04476 22 R22 -0.09893 0.00376 0.00001 0.04588 23 R23 -0.05007 0.00380 0.00024 0.05749 24 R24 -0.09851 0.00918 0.00009 0.05823 25 R25 -0.05009 0.00350 -0.00014 0.07011 26 A1 -0.02147 0.03793 0.00000 0.07131 27 A2 0.00848 -0.02004 -0.00006 0.07254 28 A3 -0.00709 -0.01555 -0.00020 0.07778 29 A4 -0.02204 0.01748 0.00012 0.08006 30 A5 0.00906 -0.01260 -0.00018 0.08327 31 A6 -0.00721 -0.00251 -0.00016 0.10583 32 A7 -0.05669 -0.02900 -0.00015 0.10665 33 A8 0.01017 0.03184 0.00003 0.10843 34 A9 -0.10997 0.02352 -0.00022 0.10888 35 A10 0.00834 -0.06831 -0.00047 0.11620 36 A11 -0.01745 -0.02812 -0.00010 0.12362 37 A12 0.12752 0.00036 -0.00004 0.16077 38 A13 -0.06006 -0.04262 0.00032 0.16455 39 A14 0.01108 0.02143 0.00003 0.18623 40 A15 -0.10970 0.03217 0.00013 0.21079 41 A16 0.00871 -0.06940 0.00020 0.21270 42 A17 -0.01820 -0.01928 0.00002 0.22376 43 A18 0.12670 0.00298 -0.00004 0.23687 44 A19 0.02789 -0.01623 -0.00005 0.24753 45 A20 -0.05632 -0.05789 -0.00067 0.25416 46 A21 -0.07937 -0.05731 -0.00006 0.27484 47 A22 -0.03454 0.02013 0.00008 0.28438 48 A23 0.06905 0.02448 0.00011 0.28526 49 A24 0.02473 0.02574 0.00031 0.28939 50 A25 0.02548 -0.01865 -0.00001 0.28981 51 A26 -0.06318 -0.05230 -0.00005 0.29220 52 A27 -0.07622 -0.05794 -0.00002 0.29439 53 A28 -0.03368 0.01354 -0.00003 0.29458 54 A29 0.06789 0.02384 0.00025 0.30347 55 A30 0.02499 0.02922 -0.00013 0.30536 56 A31 0.02650 0.01554 0.00078 0.32388 57 A32 -0.07555 0.01125 -0.00144 0.33021 58 A33 0.05108 -0.01936 0.00006 0.34730 59 A34 0.05107 0.00333 0.00058 0.34978 60 A35 -0.04738 -0.01443 -0.00013 0.37374 61 A36 -0.00823 0.00074 -0.00005 0.74361 62 A37 0.02496 0.02023 0.00021 0.78166 63 A38 -0.07579 0.00758 -0.00002 1.02929 64 A39 0.05220 -0.01670 0.000001000.00000 65 A40 0.05158 -0.00160 0.000001000.00000 66 A41 -0.04742 -0.01187 0.000001000.00000 67 A42 -0.00780 -0.00034 0.000001000.00000 68 A43 0.01162 -0.00998 0.000001000.00000 69 A44 -0.19894 0.01475 0.000001000.00000 70 A45 0.18508 -0.00466 0.000001000.00000 71 A46 0.01107 -0.00615 0.000001000.00000 72 A47 -0.19844 0.01355 0.000001000.00000 73 A48 0.18491 -0.00746 0.000001000.00000 74 A49 0.03428 -0.00929 0.000001000.00000 75 D1 -0.00100 0.00435 0.000001000.00000 76 D2 0.08882 -0.00576 0.000001000.00000 77 D3 -0.09055 0.01246 0.000001000.00000 78 D4 -0.00073 0.00235 0.000001000.00000 79 D5 0.01140 0.03788 0.000001000.00000 80 D6 0.03312 0.12766 0.000001000.00000 81 D7 -0.06702 -0.00730 0.000001000.00000 82 D8 0.09921 0.03032 0.000001000.00000 83 D9 0.12092 0.12010 0.000001000.00000 84 D10 0.02078 -0.01486 0.000001000.00000 85 D11 -0.01146 -0.03077 0.000001000.00000 86 D12 -0.03487 -0.13277 0.000001000.00000 87 D13 0.06770 0.01082 0.000001000.00000 88 D14 -0.09933 -0.02208 0.000001000.00000 89 D15 -0.12274 -0.12409 0.000001000.00000 90 D16 -0.02017 0.01951 0.000001000.00000 91 D17 -0.03328 0.00216 0.000001000.00000 92 D18 0.01842 0.00856 0.000001000.00000 93 D19 0.01636 0.00100 0.000001000.00000 94 D20 -0.03487 0.01426 0.000001000.00000 95 D21 0.01683 0.02066 0.000001000.00000 96 D22 0.01476 0.01310 0.000001000.00000 97 D23 0.09585 -0.01017 0.000001000.00000 98 D24 0.14755 -0.00377 0.000001000.00000 99 D25 0.14549 -0.01133 0.000001000.00000 100 D26 -0.01262 -0.12529 0.000001000.00000 101 D27 0.01521 -0.10570 0.000001000.00000 102 D28 -0.00282 -0.11153 0.000001000.00000 103 D29 0.04633 -0.05888 0.000001000.00000 104 D30 0.07416 -0.03929 0.000001000.00000 105 D31 0.05614 -0.04513 0.000001000.00000 106 D32 0.02464 0.01090 0.000001000.00000 107 D33 0.05247 0.03049 0.000001000.00000 108 D34 0.03444 0.02465 0.000001000.00000 109 D35 0.04629 -0.01854 0.000001000.00000 110 D36 -0.00706 -0.02919 0.000001000.00000 111 D37 -0.00316 -0.01628 0.000001000.00000 112 D38 0.04743 -0.01756 0.000001000.00000 113 D39 -0.00592 -0.02820 0.000001000.00000 114 D40 -0.00201 -0.01530 0.000001000.00000 115 D41 -0.08228 0.00194 0.000001000.00000 116 D42 -0.13562 -0.00870 0.000001000.00000 117 D43 -0.13172 0.00420 0.000001000.00000 118 D44 0.02037 0.12723 0.000001000.00000 119 D45 -0.00801 0.10160 0.000001000.00000 120 D46 0.01087 0.10581 0.000001000.00000 121 D47 -0.04222 0.04079 0.000001000.00000 122 D48 -0.07060 0.01516 0.000001000.00000 123 D49 -0.05172 0.01937 0.000001000.00000 124 D50 -0.02155 -0.01849 0.000001000.00000 125 D51 -0.04992 -0.04413 0.000001000.00000 126 D52 -0.03105 -0.03991 0.000001000.00000 127 D53 -0.00913 0.00237 0.000001000.00000 128 D54 0.06462 0.06317 0.000001000.00000 129 D55 -0.05624 -0.07890 0.000001000.00000 130 D56 -0.07531 -0.06120 0.000001000.00000 131 D57 -0.00157 -0.00040 0.000001000.00000 132 D58 -0.12242 -0.14247 0.000001000.00000 133 D59 0.03905 0.08039 0.000001000.00000 134 D60 0.11280 0.14119 0.000001000.00000 135 D61 -0.00806 -0.00088 0.000001000.00000 136 D62 -0.04878 0.00067 0.000001000.00000 137 D63 0.08775 -0.00534 0.000001000.00000 138 D64 -0.04580 0.03542 0.000001000.00000 139 D65 0.09073 0.02941 0.000001000.00000 140 D66 -0.16834 -0.09375 0.000001000.00000 141 D67 -0.03181 -0.09977 0.000001000.00000 142 D68 0.05539 0.00215 0.000001000.00000 143 D69 -0.08163 -0.00126 0.000001000.00000 144 D70 0.04855 -0.03484 0.000001000.00000 145 D71 -0.08846 -0.03826 0.000001000.00000 146 D72 0.17608 0.09417 0.000001000.00000 147 D73 0.03906 0.09075 0.000001000.00000 148 D74 -0.00583 0.00633 0.000001000.00000 149 D75 0.03484 -0.01851 0.000001000.00000 150 D76 0.04342 -0.00985 0.000001000.00000 151 D77 -0.04519 0.03652 0.000001000.00000 152 D78 -0.00452 0.01168 0.000001000.00000 153 D79 0.00406 0.02033 0.000001000.00000 154 D80 -0.05462 0.03050 0.000001000.00000 155 D81 -0.01395 0.00565 0.000001000.00000 156 D82 -0.00537 0.01431 0.000001000.00000 157 D83 0.08141 -0.05957 0.000001000.00000 158 D84 -0.04531 -0.05394 0.000001000.00000 159 D85 -0.08255 0.05908 0.000001000.00000 160 D86 0.04484 0.06183 0.000001000.00000 RFO step: Lambda0=3.783724245D-07 Lambda=-1.26669086D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03351144 RMS(Int)= 0.00039481 Iteration 2 RMS(Cart)= 0.00052743 RMS(Int)= 0.00011750 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65265 -0.00002 0.00000 -0.00131 -0.00118 2.65147 R2 2.63086 -0.00038 0.00000 0.00042 0.00045 2.63132 R3 2.05541 0.00000 0.00000 0.00011 0.00011 2.05552 R4 2.62578 0.00141 0.00000 0.01198 0.01206 2.63785 R5 2.05547 0.00001 0.00000 -0.00014 -0.00014 2.05533 R6 4.31731 -0.00001 0.00000 0.00681 0.00680 4.32411 R7 2.86166 0.00010 0.00000 0.00108 0.00108 2.86274 R8 2.05712 -0.00077 0.00000 -0.00460 -0.00460 2.05252 R9 4.34081 -0.00009 0.00000 -0.02525 -0.02527 4.31554 R10 2.86174 -0.00010 0.00000 0.00194 0.00188 2.86363 R11 2.05672 -0.00060 0.00000 -0.00311 -0.00311 2.05361 R12 2.64252 -0.00042 0.00000 -0.00202 -0.00208 2.64044 R13 2.79684 0.00015 0.00000 -0.00105 -0.00105 2.79579 R14 2.04130 -0.00001 0.00000 -0.00012 -0.00012 2.04117 R15 2.79341 0.00015 0.00000 0.00422 0.00422 2.79763 R16 2.04077 0.00002 0.00000 0.00061 0.00061 2.04138 R17 2.94390 0.00027 0.00000 0.00144 0.00138 2.94528 R18 2.06630 0.00012 0.00000 0.00055 0.00055 2.06686 R19 2.07496 -0.00005 0.00000 -0.00039 -0.00039 2.07457 R20 2.06618 0.00011 0.00000 0.00031 0.00031 2.06650 R21 2.07479 -0.00003 0.00000 -0.00010 -0.00010 2.07469 R22 2.64546 -0.00008 0.00000 0.00014 0.00014 2.64560 R23 2.27154 0.00017 0.00000 0.00045 0.00045 2.27199 R24 2.64715 -0.00006 0.00000 -0.00153 -0.00152 2.64563 R25 2.27146 0.00023 0.00000 0.00053 0.00053 2.27200 A1 2.06888 0.00015 0.00000 0.00200 0.00188 2.07076 A2 2.08804 -0.00005 0.00000 -0.00009 -0.00004 2.08800 A3 2.09829 -0.00010 0.00000 -0.00235 -0.00228 2.09601 A4 2.06960 -0.00022 0.00000 -0.00139 -0.00148 2.06812 A5 2.08840 0.00005 0.00000 0.00025 0.00027 2.08868 A6 2.09701 0.00016 0.00000 0.00105 0.00109 2.09811 A7 1.66023 0.00019 0.00000 -0.00582 -0.00592 1.65430 A8 2.07969 0.00018 0.00000 0.00421 0.00416 2.08386 A9 2.08626 -0.00006 0.00000 0.00398 0.00403 2.09029 A10 1.73264 -0.00037 0.00000 -0.00503 -0.00511 1.72753 A11 1.71557 0.00012 0.00000 0.00241 0.00257 1.71814 A12 2.02843 -0.00009 0.00000 -0.00434 -0.00437 2.02406 A13 1.64753 0.00005 0.00000 0.01307 0.01292 1.66045 A14 2.08489 -0.00002 0.00000 -0.00679 -0.00683 2.07807 A15 2.08831 0.00015 0.00000 0.00472 0.00464 2.09295 A16 1.73297 -0.00022 0.00000 -0.00367 -0.00373 1.72924 A17 1.71428 0.00009 0.00000 0.00541 0.00554 1.71982 A18 2.02727 -0.00009 0.00000 -0.00431 -0.00430 2.02297 A19 1.87092 0.00012 0.00000 -0.00480 -0.00529 1.86563 A20 1.74518 -0.00015 0.00000 -0.02023 -0.02007 1.72511 A21 1.58379 -0.00001 0.00000 0.00937 0.00962 1.59341 A22 1.87071 -0.00004 0.00000 0.00275 0.00276 1.87347 A23 2.20489 0.00000 0.00000 0.00225 0.00222 2.20711 A24 2.07871 0.00006 0.00000 0.00199 0.00195 2.08066 A25 1.86174 0.00006 0.00000 0.00919 0.00869 1.87043 A26 1.72604 -0.00025 0.00000 0.00973 0.00999 1.73603 A27 1.58818 0.00014 0.00000 -0.00081 -0.00063 1.58755 A28 1.87435 0.00010 0.00000 -0.00268 -0.00270 1.87165 A29 2.20610 -0.00006 0.00000 0.00099 0.00095 2.20704 A30 2.08550 -0.00004 0.00000 -0.00737 -0.00745 2.07805 A31 1.97068 -0.00010 0.00000 -0.00032 -0.00062 1.97006 A32 1.93464 -0.00002 0.00000 -0.00117 -0.00108 1.93357 A33 1.85695 0.00006 0.00000 0.00007 0.00016 1.85712 A34 1.94985 0.00006 0.00000 -0.00122 -0.00119 1.94866 A35 1.90517 0.00003 0.00000 0.00098 0.00112 1.90629 A36 1.83913 -0.00002 0.00000 0.00195 0.00191 1.84104 A37 1.96813 0.00011 0.00000 0.00205 0.00183 1.96996 A38 1.93419 -0.00004 0.00000 -0.00088 -0.00080 1.93339 A39 1.85825 -0.00008 0.00000 0.00046 0.00051 1.85876 A40 1.94917 -0.00003 0.00000 -0.00027 -0.00028 1.94890 A41 1.90590 0.00001 0.00000 0.00082 0.00095 1.90685 A42 1.84126 0.00001 0.00000 -0.00240 -0.00244 1.83883 A43 1.88667 0.00003 0.00000 -0.00105 -0.00109 1.88558 A44 2.27574 -0.00004 0.00000 0.00126 0.00127 2.27701 A45 2.12062 0.00001 0.00000 -0.00029 -0.00028 2.12034 A46 1.88525 -0.00006 0.00000 0.00090 0.00087 1.88612 A47 2.27759 0.00005 0.00000 -0.00096 -0.00095 2.27664 A48 2.12017 0.00001 0.00000 0.00004 0.00005 2.12022 A49 1.89919 -0.00004 0.00000 0.00008 0.00009 1.89928 D1 -0.00300 0.00001 0.00000 0.00755 0.00754 0.00454 D2 -2.89233 0.00002 0.00000 0.00781 0.00787 -2.88446 D3 2.88734 0.00000 0.00000 0.00532 0.00525 2.89259 D4 -0.00199 0.00000 0.00000 0.00557 0.00557 0.00359 D5 1.18249 -0.00019 0.00000 -0.00428 -0.00447 1.17802 D6 -0.62583 0.00009 0.00000 0.00410 0.00411 -0.62172 D7 2.97231 0.00005 0.00000 -0.00409 -0.00416 2.96815 D8 -1.70634 -0.00018 0.00000 -0.00237 -0.00250 -1.70884 D9 2.76853 0.00010 0.00000 0.00601 0.00608 2.77461 D10 0.08349 0.00006 0.00000 -0.00218 -0.00219 0.08130 D11 -1.18303 0.00015 0.00000 0.00342 0.00366 -1.17937 D12 0.61924 -0.00008 0.00000 0.00551 0.00551 0.62475 D13 -2.96415 -0.00002 0.00000 -0.01167 -0.01164 -2.97579 D14 1.70502 0.00012 0.00000 0.00304 0.00320 1.70823 D15 -2.77590 -0.00011 0.00000 0.00513 0.00506 -2.77084 D16 -0.07611 -0.00005 0.00000 -0.01205 -0.01209 -0.08819 D17 -0.98813 -0.00013 0.00000 -0.04353 -0.04336 -1.03149 D18 -2.93637 -0.00006 0.00000 -0.03688 -0.03687 -2.97323 D19 1.25683 -0.00010 0.00000 -0.03855 -0.03847 1.21836 D20 1.11819 0.00002 0.00000 -0.04160 -0.04149 1.07670 D21 -0.83005 0.00009 0.00000 -0.03496 -0.03499 -0.86504 D22 -2.92004 0.00005 0.00000 -0.03662 -0.03660 -2.95664 D23 -3.09786 -0.00013 0.00000 -0.04678 -0.04667 3.13865 D24 1.23709 -0.00006 0.00000 -0.04014 -0.04018 1.19691 D25 -0.85290 -0.00010 0.00000 -0.04180 -0.04178 -0.89468 D26 0.60488 -0.00001 0.00000 -0.02970 -0.02967 0.57521 D27 2.80451 0.00001 0.00000 -0.02918 -0.02925 2.77525 D28 -1.48487 -0.00004 0.00000 -0.03220 -0.03224 -1.51711 D29 -1.16188 -0.00006 0.00000 -0.02100 -0.02075 -1.18263 D30 1.03774 -0.00004 0.00000 -0.02047 -0.02033 1.01741 D31 3.03155 -0.00009 0.00000 -0.02349 -0.02332 3.00823 D32 -2.97851 0.00003 0.00000 -0.01974 -0.01966 -2.99817 D33 -0.77889 0.00005 0.00000 -0.01921 -0.01924 -0.79812 D34 1.21492 0.00001 0.00000 -0.02223 -0.02223 1.19269 D35 1.04345 -0.00020 0.00000 -0.04735 -0.04747 0.99599 D36 2.98540 -0.00017 0.00000 -0.04392 -0.04396 2.94145 D37 -1.20215 -0.00021 0.00000 -0.05050 -0.05055 -1.25270 D38 -1.06525 -0.00015 0.00000 -0.04275 -0.04278 -1.10802 D39 0.87670 -0.00012 0.00000 -0.03932 -0.03927 0.83744 D40 2.97233 -0.00016 0.00000 -0.04590 -0.04586 2.92647 D41 -3.13091 -0.00003 0.00000 -0.03876 -0.03879 3.11348 D42 -1.18897 0.00001 0.00000 -0.03532 -0.03528 -1.22425 D43 0.90666 -0.00003 0.00000 -0.04191 -0.04187 0.86479 D44 -0.57358 0.00011 0.00000 -0.03120 -0.03119 -0.60477 D45 -2.77645 0.00013 0.00000 -0.02837 -0.02826 -2.80471 D46 1.51592 0.00013 0.00000 -0.03014 -0.03007 1.48586 D47 1.17984 0.00003 0.00000 -0.01984 -0.02006 1.15978 D48 -1.02304 0.00005 0.00000 -0.01701 -0.01713 -1.04017 D49 -3.01385 0.00005 0.00000 -0.01878 -0.01894 -3.03278 D50 2.99482 -0.00001 0.00000 -0.01686 -0.01696 2.97785 D51 0.79194 0.00001 0.00000 -0.01404 -0.01403 0.77791 D52 -1.19887 0.00002 0.00000 -0.01580 -0.01584 -1.21471 D53 -0.02971 -0.00003 0.00000 0.04891 0.04899 0.01928 D54 -1.86656 0.00019 0.00000 0.03533 0.03531 -1.83125 D55 1.78686 0.00018 0.00000 0.05599 0.05592 1.84278 D56 1.83094 -0.00017 0.00000 0.02528 0.02539 1.85633 D57 -0.00592 0.00005 0.00000 0.01171 0.01171 0.00579 D58 -2.63568 0.00004 0.00000 0.03236 0.03232 -2.60336 D59 -1.84748 -0.00012 0.00000 0.03923 0.03941 -1.80806 D60 2.59885 0.00010 0.00000 0.02566 0.02573 2.62458 D61 -0.03091 0.00009 0.00000 0.04632 0.04634 0.01543 D62 1.87917 -0.00001 0.00000 -0.02263 -0.02298 1.85619 D63 -1.24357 0.00009 0.00000 -0.01693 -0.01723 -1.26080 D64 -0.06924 -0.00007 0.00000 -0.01010 -0.01005 -0.07929 D65 3.09121 0.00003 0.00000 -0.00440 -0.00430 3.08691 D66 -2.71982 -0.00010 0.00000 -0.02293 -0.02294 -2.74276 D67 0.44063 0.00000 0.00000 -0.01723 -0.01719 0.42344 D68 -1.85280 -0.00001 0.00000 -0.02243 -0.02208 -1.87488 D69 1.26808 -0.00005 0.00000 -0.02383 -0.02354 1.24454 D70 0.07907 -0.00001 0.00000 -0.00938 -0.00946 0.06961 D71 -3.08324 -0.00005 0.00000 -0.01078 -0.01092 -3.09416 D72 2.75065 -0.00001 0.00000 -0.02557 -0.02549 2.72516 D73 -0.41166 -0.00005 0.00000 -0.02697 -0.02695 -0.43861 D74 -0.02097 0.00008 0.00000 0.04140 0.04142 0.02045 D75 -2.21251 0.00006 0.00000 0.04119 0.04126 -2.17125 D76 2.04106 0.00006 0.00000 0.04379 0.04382 2.08488 D77 2.17375 0.00002 0.00000 0.03859 0.03852 2.21227 D78 -0.01779 0.00000 0.00000 0.03837 0.03836 0.02057 D79 -2.04741 -0.00001 0.00000 0.04097 0.04093 -2.00648 D80 -2.08248 0.00005 0.00000 0.04087 0.04085 -2.04163 D81 2.00917 0.00003 0.00000 0.04065 0.04069 2.04986 D82 -0.02045 0.00002 0.00000 0.04325 0.04326 0.02281 D83 0.12005 0.00007 0.00000 0.00418 0.00405 0.12410 D84 -3.03838 -0.00003 0.00000 -0.00089 -0.00106 -3.03944 D85 -0.12362 -0.00003 0.00000 0.00293 0.00305 -0.12057 D86 3.03644 0.00001 0.00000 0.00418 0.00437 3.04081 Item Value Threshold Converged? Maximum Force 0.001414 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.160933 0.001800 NO RMS Displacement 0.033504 0.001200 NO Predicted change in Energy=-6.800079D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713843 2.409221 0.705750 2 6 0 0.724216 2.412053 -0.697306 3 6 0 -0.106408 1.497662 1.365387 4 6 0 -0.093514 1.503345 -1.371153 5 6 0 1.076757 -0.342964 0.695938 6 6 0 1.063099 -0.348328 -0.701243 7 6 0 -1.450132 1.161516 -0.788853 8 1 0 0.007532 1.376683 -2.445729 9 6 0 -1.453213 1.142591 0.769604 10 1 0 -1.825384 0.222029 -1.204550 11 1 0 -2.143311 1.935974 -1.142290 12 1 0 -1.810456 0.186022 1.161000 13 1 0 -2.165106 1.892138 1.139364 14 1 0 -0.011832 1.366074 2.439376 15 6 0 0.139252 -1.393494 1.150143 16 1 0 1.908213 -0.068981 1.328649 17 6 0 0.109759 -1.398042 -1.126633 18 1 0 1.886223 -0.092002 -1.352176 19 8 0 -0.490149 -1.930523 0.020794 20 1 0 1.497159 2.931616 1.250439 21 1 0 1.516979 2.933543 -1.228833 22 8 0 -0.187038 -1.782751 -2.226364 23 8 0 -0.127829 -1.774669 2.258683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403097 0.000000 3 C 1.392434 2.404319 0.000000 4 C 2.405403 1.395888 2.736576 0.000000 5 C 2.776027 3.107336 2.288218 3.008531 0.000000 6 C 3.115395 2.781108 3.007721 2.283687 1.397258 7 C 2.910911 2.509983 2.561121 1.515366 3.294425 8 H 3.390698 2.154672 3.814737 1.086723 3.737713 9 C 2.510889 2.916257 1.514898 2.561595 2.934800 10 H 3.857555 3.399112 3.344651 2.160764 3.514754 11 H 3.435484 2.940642 3.260297 2.107419 4.352181 12 H 3.394401 3.851374 2.160082 3.330921 2.971887 13 H 2.956983 3.462925 2.108302 3.278011 3.962573 14 H 2.149470 3.387420 1.086146 3.813876 2.673091 15 C 3.871470 4.270532 2.909546 3.847439 1.479470 16 H 2.820639 3.414948 2.552335 3.710532 1.080143 17 C 4.268232 3.883131 3.826486 2.918760 2.317335 18 H 3.444656 2.837148 3.725957 2.542607 2.216526 19 O 4.555452 4.565996 3.702383 3.726431 2.330528 20 H 1.087734 2.158958 2.154267 3.382742 3.347698 21 H 2.159294 1.087633 3.380402 2.158567 3.825446 22 O 5.194373 4.556839 4.865006 3.396846 3.494283 23 O 4.541470 5.195430 3.392135 4.891039 2.437822 6 7 8 9 10 6 C 0.000000 7 C 2.933196 0.000000 8 H 2.670789 2.217278 0.000000 9 C 3.273845 1.558575 3.539342 0.000000 10 H 2.986965 1.093733 2.496664 2.209803 0.000000 11 H 3.961518 1.097816 2.576410 2.181978 1.744293 12 H 3.465660 2.209831 4.210849 1.093544 2.365871 13 H 4.339220 2.182434 4.223618 1.097877 2.898035 14 H 3.736060 3.540060 4.885155 2.217130 4.228003 15 C 2.318081 3.579654 4.541093 3.018689 3.466163 16 H 2.216464 4.156492 4.466370 3.616576 4.521231 17 C 1.480444 3.016404 3.074015 3.534603 2.524972 18 H 1.080254 3.608311 2.623428 4.144636 3.727792 19 O 2.331793 3.337334 4.155603 3.306394 2.813859 20 H 3.841289 3.997311 4.277670 3.483749 4.940458 21 H 3.354852 3.483879 2.486580 4.002912 4.303985 22 O 2.438525 3.511489 3.173012 4.374546 2.783420 23 O 3.494842 4.433638 5.663995 3.533328 4.343095 11 12 13 14 15 11 H 0.000000 12 H 2.911747 0.000000 13 H 2.282179 1.742721 0.000000 14 H 4.206700 2.502363 2.569702 0.000000 15 C 4.642273 2.509252 4.013173 3.049617 0.000000 16 H 5.151721 3.731170 4.524792 2.641906 2.217075 17 C 4.023958 3.380792 4.597286 4.513485 2.276972 18 H 4.515959 4.478704 5.153431 4.483800 3.317739 19 O 4.362970 2.742817 4.320812 4.116538 1.399992 20 H 4.468722 4.299605 3.808549 2.478214 4.534374 21 H 3.794781 4.932748 4.500071 4.272000 5.126491 22 O 4.339486 4.240965 5.361501 5.631601 3.414496 23 O 5.421960 2.807214 4.341525 3.148074 1.202284 16 17 18 19 20 16 H 0.000000 17 C 3.321032 0.000000 18 H 2.681014 2.216402 0.000000 19 O 3.305747 1.400005 3.303385 0.000000 20 H 3.029631 5.130428 4.008396 5.394610 0.000000 21 H 3.963449 4.555584 3.050488 5.408259 2.479352 22 O 4.468244 1.202288 2.814471 2.272318 6.095075 23 O 2.814214 3.414478 4.463863 2.272381 5.079986 21 22 23 21 H 0.000000 22 O 5.112942 0.000000 23 O 6.085673 4.485445 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326625 0.740454 -0.678779 2 6 0 -2.346883 -0.662149 -0.710039 3 6 0 -1.386721 1.376657 0.127881 4 6 0 -1.426208 -1.359109 0.074248 5 6 0 0.415235 0.703553 -1.111404 6 6 0 0.403846 -0.693640 -1.118764 7 6 0 -1.043267 -0.801652 1.430321 8 1 0 -1.315284 -2.433445 -0.046019 9 6 0 -1.005205 0.756244 1.456206 10 1 0 -0.099796 -1.234128 1.775399 11 1 0 -1.804312 -1.156410 2.137538 12 1 0 -0.035236 1.130781 1.794910 13 1 0 -1.732029 1.123967 2.192305 14 1 0 -1.244424 2.450328 0.046059 15 6 0 1.494491 1.130928 -0.194131 16 1 0 0.128188 1.352070 -1.926106 17 6 0 1.471923 -1.145928 -0.198785 18 1 0 0.118954 -1.328864 -1.944764 19 8 0 2.033323 -0.014173 0.404519 20 1 0 -2.861853 1.303176 -1.440384 21 1 0 -2.894611 -1.175309 -1.497190 22 8 0 1.850492 -2.254538 0.071706 23 8 0 1.895797 2.230671 0.079741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1964366 0.8599166 0.6617032 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.5544709275 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 -0.013864 -0.002094 0.011219 Ang= -2.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679273609 A.U. after 13 cycles NFock= 13 Conv=0.26D-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 0.000179503 -0.000222876 -0.000213481 2 6 -0.001773881 -0.002236294 -0.001307787 3 6 -0.000257135 -0.000337614 -0.001523780 4 6 0.001078159 0.001278794 0.002757881 5 6 -0.000344248 0.000079584 0.001561687 6 6 -0.000415019 0.000258046 -0.001687571 7 6 0.000085456 0.000146126 0.000050179 8 1 0.000578416 0.000198764 -0.000408648 9 6 0.000005890 0.000166926 -0.000088881 10 1 0.000050702 0.000206537 0.000031634 11 1 -0.000101483 0.000028618 -0.000009075 12 1 -0.000124078 0.000181440 0.000025371 13 1 0.000024725 0.000102249 -0.000075697 14 1 0.000334492 0.000010622 0.000865159 15 6 0.000095427 0.000105727 0.000267397 16 1 0.000110294 -0.000093238 -0.000103267 17 6 0.000162391 -0.000129529 -0.000144687 18 1 0.000095942 0.000086938 0.000187549 19 8 0.000062844 -0.000122900 -0.000128817 20 1 -0.000025617 0.000059921 -0.000029352 21 1 -0.000109692 0.000115769 -0.000058220 22 8 0.000169688 0.000097904 0.000260587 23 8 0.000117225 0.000018483 -0.000228182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002757881 RMS 0.000666100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002990364 RMS 0.000314778 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 20 22 23 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03023 0.00104 0.00359 0.00873 0.01273 Eigenvalues --- 0.01401 0.01645 0.01865 0.01991 0.02624 Eigenvalues --- 0.02782 0.02836 0.03096 0.03502 0.03781 Eigenvalues --- 0.03822 0.03942 0.04077 0.04150 0.04373 Eigenvalues --- 0.04563 0.04803 0.05748 0.05825 0.07064 Eigenvalues --- 0.07132 0.07257 0.07805 0.08014 0.08440 Eigenvalues --- 0.10605 0.10681 0.10843 0.10945 0.11632 Eigenvalues --- 0.12361 0.16075 0.16476 0.18660 0.21095 Eigenvalues --- 0.21275 0.22382 0.23692 0.24781 0.25594 Eigenvalues --- 0.27530 0.28459 0.28640 0.28965 0.28986 Eigenvalues --- 0.29225 0.29443 0.29470 0.30425 0.30528 Eigenvalues --- 0.33047 0.34060 0.34758 0.35392 0.37440 Eigenvalues --- 0.74361 0.78245 1.029991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D58 D44 D12 1 0.58999 0.55314 -0.14700 0.13569 -0.13508 D6 D60 D26 D9 D15 1 0.13210 0.12660 -0.12421 0.12293 -0.12166 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.29377 0.04117 -0.00043 -0.03023 2 R2 -0.05453 -0.11811 -0.00009 0.00104 3 R3 -0.00262 0.00242 -0.00006 0.00359 4 R4 -0.05232 -0.04907 0.00016 0.00873 5 R5 -0.00267 0.00028 -0.00006 0.01273 6 R6 -0.28179 0.55314 -0.00008 0.01401 7 R7 -0.02531 -0.00006 0.00001 0.01645 8 R8 -0.17158 0.02657 0.00012 0.01865 9 R9 -0.28387 0.58999 0.00003 0.01991 10 R10 -0.02549 -0.01312 -0.00017 0.02624 11 R11 -0.17130 0.02652 0.00015 0.02782 12 R12 0.08235 -0.08790 -0.00018 0.02836 13 R13 -0.01423 -0.00400 -0.00005 0.03096 14 R14 -0.01971 -0.00184 0.00001 0.03502 15 R15 -0.01370 -0.00894 -0.00005 0.03781 16 R16 -0.01966 -0.00270 0.00005 0.03822 17 R17 0.02520 0.00725 -0.00003 0.03942 18 R18 -0.01298 0.00235 0.00007 0.04077 19 R19 -0.01029 0.00179 0.00018 0.04150 20 R20 -0.01307 0.00086 0.00013 0.04373 21 R21 -0.01026 0.00224 -0.00006 0.04563 22 R22 -0.09888 0.00279 -0.00077 0.04803 23 R23 -0.04998 0.00296 -0.00031 0.05748 24 R24 -0.09885 0.00739 -0.00020 0.05825 25 R25 -0.04998 0.00267 0.00039 0.07064 26 A1 -0.02162 0.03657 0.00003 0.07132 27 A2 0.00878 -0.01935 0.00002 0.07257 28 A3 -0.00756 -0.01450 0.00034 0.07805 29 A4 -0.02180 0.01920 0.00016 0.08014 30 A5 0.00861 -0.01312 0.00059 0.08440 31 A6 -0.00712 -0.00261 0.00020 0.10605 32 A7 -0.05835 -0.03111 0.00036 0.10681 33 A8 0.01091 0.03186 -0.00003 0.10843 34 A9 -0.10878 0.01961 0.00061 0.10945 35 A10 0.00733 -0.06700 0.00056 0.11632 36 A11 -0.01649 -0.02697 0.00001 0.12361 37 A12 0.12591 0.00292 0.00003 0.16075 38 A13 -0.05666 -0.04712 -0.00055 0.16476 39 A14 0.00986 0.02821 -0.00019 0.18660 40 A15 -0.10794 0.02367 -0.00031 0.21095 41 A16 0.00736 -0.06838 -0.00026 0.21275 42 A17 -0.01584 -0.02108 -0.00001 0.22382 43 A18 0.12591 0.00893 -0.00009 0.23692 44 A19 0.02665 -0.01842 -0.00033 0.24781 45 A20 -0.06334 -0.05441 0.00127 0.25594 46 A21 -0.07574 -0.05419 0.00007 0.27530 47 A22 -0.03374 0.01710 -0.00015 0.28459 48 A23 0.06863 0.02414 0.00044 0.28640 49 A24 0.02433 0.02508 -0.00029 0.28965 50 A25 0.02789 -0.01945 0.00007 0.28986 51 A26 -0.05914 -0.04857 0.00015 0.29225 52 A27 -0.07840 -0.05507 -0.00005 0.29443 53 A28 -0.03436 0.01486 -0.00004 0.29470 54 A29 0.06945 0.02161 -0.00010 0.30425 55 A30 0.02415 0.02951 0.00010 0.30528 56 A31 0.02565 0.01445 -0.00109 0.33047 57 A32 -0.07607 0.01133 0.00208 0.34060 58 A33 0.05187 -0.01929 -0.00039 0.34758 59 A34 0.05148 0.00422 -0.00205 0.35392 60 A35 -0.04745 -0.01367 0.00076 0.37440 61 A36 -0.00788 0.00012 0.00008 0.74361 62 A37 0.02614 0.01898 -0.00022 0.78245 63 A38 -0.07573 0.00694 -0.00037 1.02999 64 A39 0.05159 -0.01636 0.000001000.00000 65 A40 0.05090 -0.00108 0.000001000.00000 66 A41 -0.04704 -0.01050 0.000001000.00000 67 A42 -0.00832 -0.00059 0.000001000.00000 68 A43 0.01095 -0.00772 0.000001000.00000 69 A44 -0.19869 0.01206 0.000001000.00000 70 A45 0.18479 -0.00423 0.000001000.00000 71 A46 0.01136 -0.00605 0.000001000.00000 72 A47 -0.19883 0.01241 0.000001000.00000 73 A48 0.18483 -0.00641 0.000001000.00000 74 A49 0.03444 -0.00960 0.000001000.00000 75 D1 0.00138 0.00183 0.000001000.00000 76 D2 0.09149 -0.01304 0.000001000.00000 77 D3 -0.08899 0.01163 0.000001000.00000 78 D4 0.00112 -0.00324 0.000001000.00000 79 D5 0.01036 0.04214 0.000001000.00000 80 D6 0.03433 0.13210 0.000001000.00000 81 D7 -0.06743 -0.00408 0.000001000.00000 82 D8 0.09874 0.03297 0.000001000.00000 83 D9 0.12270 0.12293 0.000001000.00000 84 D10 0.02095 -0.01325 0.000001000.00000 85 D11 -0.01075 -0.03377 0.000001000.00000 86 D12 -0.03354 -0.13508 0.000001000.00000 87 D13 0.06669 0.01449 0.000001000.00000 88 D14 -0.09904 -0.02036 0.000001000.00000 89 D15 -0.12183 -0.12166 0.000001000.00000 90 D16 -0.02159 0.02790 0.000001000.00000 91 D17 -0.04355 0.00529 0.000001000.00000 92 D18 0.00987 0.01304 0.000001000.00000 93 D19 0.00696 0.00419 0.000001000.00000 94 D20 -0.04455 0.01800 0.000001000.00000 95 D21 0.00888 0.02575 0.000001000.00000 96 D22 0.00597 0.01690 0.000001000.00000 97 D23 0.08443 -0.00286 0.000001000.00000 98 D24 0.13785 0.00488 0.000001000.00000 99 D25 0.13494 -0.00397 0.000001000.00000 100 D26 -0.02003 -0.12421 0.000001000.00000 101 D27 0.00776 -0.10538 0.000001000.00000 102 D28 -0.01119 -0.11161 0.000001000.00000 103 D29 0.04140 -0.05564 0.000001000.00000 104 D30 0.06919 -0.03682 0.000001000.00000 105 D31 0.05024 -0.04304 0.000001000.00000 106 D32 0.02054 0.01077 0.000001000.00000 107 D33 0.04832 0.02960 0.000001000.00000 108 D34 0.02938 0.02337 0.000001000.00000 109 D35 0.03529 -0.01163 0.000001000.00000 110 D36 -0.01724 -0.02061 0.000001000.00000 111 D37 -0.01517 -0.00715 0.000001000.00000 112 D38 0.03718 -0.01592 0.000001000.00000 113 D39 -0.01536 -0.02489 0.000001000.00000 114 D40 -0.01328 -0.01144 0.000001000.00000 115 D41 -0.09207 -0.00225 0.000001000.00000 116 D42 -0.14461 -0.01123 0.000001000.00000 117 D43 -0.14253 0.00222 0.000001000.00000 118 D44 0.01272 0.13569 0.000001000.00000 119 D45 -0.01519 0.10979 0.000001000.00000 120 D46 0.00316 0.11463 0.000001000.00000 121 D47 -0.04684 0.04708 0.000001000.00000 122 D48 -0.07474 0.02117 0.000001000.00000 123 D49 -0.05639 0.02602 0.000001000.00000 124 D50 -0.02485 -0.01157 0.000001000.00000 125 D51 -0.05275 -0.03747 0.000001000.00000 126 D52 -0.03441 -0.03263 0.000001000.00000 127 D53 0.00602 -0.00598 0.000001000.00000 128 D54 0.07515 0.05055 0.000001000.00000 129 D55 -0.04042 -0.08535 0.000001000.00000 130 D56 -0.06767 -0.06764 0.000001000.00000 131 D57 0.00146 -0.01111 0.000001000.00000 132 D58 -0.11411 -0.14700 0.000001000.00000 133 D59 0.05042 0.07007 0.000001000.00000 134 D60 0.11955 0.12660 0.000001000.00000 135 D61 0.00398 -0.00929 0.000001000.00000 136 D62 -0.05441 0.00889 0.000001000.00000 137 D63 0.08342 0.00353 0.000001000.00000 138 D64 -0.04877 0.04542 0.000001000.00000 139 D65 0.08906 0.04006 0.000001000.00000 140 D66 -0.17419 -0.08039 0.000001000.00000 141 D67 -0.03636 -0.08575 0.000001000.00000 142 D68 0.04965 0.00921 0.000001000.00000 143 D69 -0.08762 0.00684 0.000001000.00000 144 D70 0.04612 -0.02687 0.000001000.00000 145 D71 -0.09115 -0.02924 0.000001000.00000 146 D72 0.16976 0.09475 0.000001000.00000 147 D73 0.03249 0.09238 0.000001000.00000 148 D74 0.00568 -0.00226 0.000001000.00000 149 D75 0.04584 -0.02571 0.000001000.00000 150 D76 0.05518 -0.01791 0.000001000.00000 151 D77 -0.03484 0.02776 0.000001000.00000 152 D78 0.00531 0.00431 0.000001000.00000 153 D79 0.01465 0.01211 0.000001000.00000 154 D80 -0.04356 0.02197 0.000001000.00000 155 D81 -0.00340 -0.00148 0.000001000.00000 156 D82 0.00594 0.00632 0.000001000.00000 157 D83 0.08302 -0.06460 0.000001000.00000 158 D84 -0.04614 -0.05954 0.000001000.00000 159 D85 -0.08191 0.05743 0.000001000.00000 160 D86 0.04617 0.05926 0.000001000.00000 RFO step: Lambda0=6.076588201D-06 Lambda=-8.82479003D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01010223 RMS(Int)= 0.00004056 Iteration 2 RMS(Cart)= 0.00005084 RMS(Int)= 0.00001090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65147 -0.00034 0.00000 0.00084 0.00084 2.65231 R2 2.63132 -0.00038 0.00000 -0.00292 -0.00292 2.62840 R3 2.05552 -0.00001 0.00000 -0.00006 -0.00006 2.05546 R4 2.63785 -0.00299 0.00000 -0.01020 -0.01019 2.62766 R5 2.05533 0.00000 0.00000 0.00017 0.00017 2.05550 R6 4.32411 -0.00021 0.00000 0.00492 0.00492 4.32903 R7 2.86274 -0.00017 0.00000 -0.00075 -0.00075 2.86199 R8 2.05252 0.00088 0.00000 0.00269 0.00269 2.05521 R9 4.31554 -0.00023 0.00000 0.01291 0.01291 4.32845 R10 2.86363 -0.00013 0.00000 -0.00201 -0.00203 2.86160 R11 2.05361 0.00043 0.00000 0.00122 0.00122 2.05482 R12 2.64044 0.00087 0.00000 0.00212 0.00211 2.64255 R13 2.79579 -0.00024 0.00000 -0.00051 -0.00051 2.79529 R14 2.04117 0.00000 0.00000 -0.00015 -0.00015 2.04102 R15 2.79763 -0.00026 0.00000 -0.00188 -0.00188 2.79575 R16 2.04138 -0.00002 0.00000 -0.00028 -0.00028 2.04110 R17 2.94528 -0.00032 0.00000 -0.00056 -0.00057 2.94471 R18 2.06686 -0.00021 0.00000 -0.00050 -0.00050 2.06636 R19 2.07457 0.00009 0.00000 0.00025 0.00025 2.07482 R20 2.06650 -0.00011 0.00000 -0.00011 -0.00011 2.06639 R21 2.07469 0.00003 0.00000 0.00011 0.00011 2.07479 R22 2.64560 0.00022 0.00000 0.00061 0.00061 2.64621 R23 2.27199 -0.00024 0.00000 -0.00035 -0.00035 2.27164 R24 2.64563 0.00008 0.00000 0.00021 0.00021 2.64584 R25 2.27200 -0.00031 0.00000 -0.00030 -0.00030 2.27170 A1 2.07076 -0.00020 0.00000 -0.00150 -0.00152 2.06924 A2 2.08800 0.00007 0.00000 0.00045 0.00046 2.08845 A3 2.09601 0.00015 0.00000 0.00167 0.00168 2.09769 A4 2.06812 0.00050 0.00000 0.00139 0.00138 2.06950 A5 2.08868 -0.00019 0.00000 -0.00078 -0.00078 2.08790 A6 2.09811 -0.00028 0.00000 -0.00006 -0.00006 2.09804 A7 1.65430 -0.00038 0.00000 -0.00130 -0.00131 1.65299 A8 2.08386 -0.00023 0.00000 -0.00066 -0.00067 2.08319 A9 2.09029 0.00009 0.00000 -0.00216 -0.00216 2.08813 A10 1.72753 0.00070 0.00000 0.00464 0.00464 1.73217 A11 1.71814 -0.00019 0.00000 -0.00263 -0.00263 1.71551 A12 2.02406 0.00009 0.00000 0.00250 0.00250 2.02656 A13 1.66045 -0.00017 0.00000 -0.00514 -0.00516 1.65529 A14 2.07807 0.00012 0.00000 0.00451 0.00450 2.08257 A15 2.09295 -0.00035 0.00000 -0.00584 -0.00588 2.08707 A16 1.72924 0.00056 0.00000 0.00217 0.00217 1.73141 A17 1.71982 -0.00023 0.00000 -0.00376 -0.00378 1.71604 A18 2.02297 0.00016 0.00000 0.00433 0.00434 2.02730 A19 1.86563 -0.00029 0.00000 0.00028 0.00025 1.86588 A20 1.72511 0.00035 0.00000 0.00716 0.00716 1.73227 A21 1.59341 0.00008 0.00000 -0.00503 -0.00502 1.58838 A22 1.87347 0.00000 0.00000 -0.00080 -0.00080 1.87267 A23 2.20711 -0.00007 0.00000 -0.00181 -0.00182 2.20529 A24 2.08066 0.00002 0.00000 0.00207 0.00207 2.08273 A25 1.87043 -0.00019 0.00000 -0.00326 -0.00329 1.86714 A26 1.73603 0.00042 0.00000 -0.00046 -0.00043 1.73560 A27 1.58755 -0.00004 0.00000 -0.00066 -0.00066 1.58689 A28 1.87165 -0.00009 0.00000 0.00047 0.00046 1.87212 A29 2.20704 -0.00002 0.00000 -0.00145 -0.00145 2.20559 A30 2.07805 0.00004 0.00000 0.00348 0.00348 2.08153 A31 1.97006 -0.00006 0.00000 -0.00103 -0.00108 1.96898 A32 1.93357 0.00008 0.00000 0.00088 0.00090 1.93446 A33 1.85712 -0.00002 0.00000 0.00039 0.00041 1.85753 A34 1.94866 0.00003 0.00000 0.00084 0.00085 1.94951 A35 1.90629 0.00001 0.00000 -0.00013 -0.00011 1.90618 A36 1.84104 -0.00003 0.00000 -0.00100 -0.00101 1.84004 A37 1.96996 -0.00025 0.00000 -0.00035 -0.00038 1.96958 A38 1.93339 0.00008 0.00000 0.00101 0.00103 1.93441 A39 1.85876 0.00011 0.00000 -0.00120 -0.00120 1.85756 A40 1.94890 0.00014 0.00000 0.00061 0.00061 1.94950 A41 1.90685 -0.00002 0.00000 -0.00081 -0.00080 1.90605 A42 1.83883 -0.00005 0.00000 0.00069 0.00069 1.83951 A43 1.88558 -0.00007 0.00000 0.00022 0.00022 1.88579 A44 2.27701 0.00003 0.00000 -0.00028 -0.00028 2.27673 A45 2.12034 0.00004 0.00000 0.00014 0.00014 2.12048 A46 1.88612 0.00003 0.00000 0.00006 0.00006 1.88617 A47 2.27664 -0.00009 0.00000 -0.00035 -0.00035 2.27629 A48 2.12022 0.00006 0.00000 0.00031 0.00031 2.12052 A49 1.89928 0.00015 0.00000 -0.00012 -0.00011 1.89916 D1 0.00454 -0.00002 0.00000 -0.00317 -0.00318 0.00136 D2 -2.88446 -0.00013 0.00000 -0.00553 -0.00554 -2.89000 D3 2.89259 0.00009 0.00000 -0.00022 -0.00022 2.89237 D4 0.00359 -0.00001 0.00000 -0.00257 -0.00258 0.00101 D5 1.17802 0.00042 0.00000 0.00490 0.00490 1.18291 D6 -0.62172 -0.00011 0.00000 0.00040 0.00040 -0.62132 D7 2.96815 -0.00001 0.00000 0.00057 0.00058 2.96873 D8 -1.70884 0.00032 0.00000 0.00212 0.00211 -1.70673 D9 2.77461 -0.00022 0.00000 -0.00239 -0.00239 2.77223 D10 0.08130 -0.00011 0.00000 -0.00221 -0.00221 0.07909 D11 -1.17937 -0.00039 0.00000 -0.00305 -0.00302 -1.18239 D12 0.62475 0.00019 0.00000 -0.00255 -0.00256 0.62219 D13 -2.97579 0.00005 0.00000 0.00583 0.00581 -2.96998 D14 1.70823 -0.00027 0.00000 -0.00078 -0.00076 1.70747 D15 -2.77084 0.00031 0.00000 -0.00029 -0.00029 -2.77114 D16 -0.08819 0.00018 0.00000 0.00810 0.00808 -0.08012 D17 -1.03149 0.00018 0.00000 0.00920 0.00922 -1.02227 D18 -2.97323 0.00013 0.00000 0.00723 0.00724 -2.96600 D19 1.21836 0.00006 0.00000 0.00527 0.00528 1.22364 D20 1.07670 -0.00001 0.00000 0.00911 0.00911 1.08582 D21 -0.86504 -0.00006 0.00000 0.00713 0.00713 -0.85791 D22 -2.95664 -0.00013 0.00000 0.00517 0.00518 -2.95146 D23 3.13865 0.00021 0.00000 0.01221 0.01222 -3.13231 D24 1.19691 0.00016 0.00000 0.01024 0.01023 1.20714 D25 -0.89468 0.00009 0.00000 0.00828 0.00828 -0.88640 D26 0.57521 -0.00004 0.00000 0.00941 0.00941 0.58463 D27 2.77525 0.00001 0.00000 0.01075 0.01075 2.78600 D28 -1.51711 0.00005 0.00000 0.01140 0.01140 -1.50571 D29 -1.18263 0.00004 0.00000 0.00831 0.00834 -1.17429 D30 1.01741 0.00010 0.00000 0.00966 0.00967 1.02708 D31 3.00823 0.00014 0.00000 0.01031 0.01033 3.01856 D32 -2.99817 -0.00014 0.00000 0.00811 0.00811 -2.99005 D33 -0.79812 -0.00008 0.00000 0.00945 0.00945 -0.78868 D34 1.19269 -0.00004 0.00000 0.01010 0.01010 1.20280 D35 0.99599 0.00022 0.00000 0.01305 0.01304 1.00903 D36 2.94145 0.00023 0.00000 0.01240 0.01239 2.95384 D37 -1.25270 0.00031 0.00000 0.01577 0.01576 -1.23694 D38 -1.10802 0.00002 0.00000 0.00919 0.00920 -1.09882 D39 0.83744 0.00003 0.00000 0.00854 0.00855 0.84598 D40 2.92647 0.00012 0.00000 0.01191 0.01192 2.93839 D41 3.11348 -0.00022 0.00000 0.00510 0.00511 3.11859 D42 -1.22425 -0.00022 0.00000 0.00445 0.00446 -1.21979 D43 0.86479 -0.00013 0.00000 0.00782 0.00783 0.87262 D44 -0.60477 -0.00013 0.00000 0.01256 0.01256 -0.59221 D45 -2.80471 -0.00018 0.00000 0.01153 0.01155 -2.79316 D46 1.48586 -0.00017 0.00000 0.01206 0.01207 1.49792 D47 1.15978 0.00004 0.00000 0.00903 0.00901 1.16879 D48 -1.04017 -0.00001 0.00000 0.00800 0.00800 -1.03217 D49 -3.03278 0.00000 0.00000 0.00853 0.00852 -3.02426 D50 2.97785 0.00013 0.00000 0.00712 0.00710 2.98496 D51 0.77791 0.00008 0.00000 0.00610 0.00609 0.78400 D52 -1.21471 0.00008 0.00000 0.00662 0.00661 -1.20810 D53 0.01928 0.00004 0.00000 -0.01197 -0.01195 0.00734 D54 -1.83125 -0.00032 0.00000 -0.01031 -0.01030 -1.84155 D55 1.84278 -0.00019 0.00000 -0.01634 -0.01633 1.82645 D56 1.85633 0.00031 0.00000 -0.00415 -0.00414 1.85219 D57 0.00579 -0.00005 0.00000 -0.00249 -0.00249 0.00330 D58 -2.60336 0.00008 0.00000 -0.00852 -0.00852 -2.61188 D59 -1.80806 0.00022 0.00000 -0.00452 -0.00450 -1.81257 D60 2.62458 -0.00014 0.00000 -0.00286 -0.00285 2.62173 D61 0.01543 -0.00001 0.00000 -0.00889 -0.00889 0.00655 D62 1.85619 -0.00010 0.00000 0.00417 0.00415 1.86034 D63 -1.26080 -0.00020 0.00000 0.00064 0.00062 -1.26018 D64 -0.07929 0.00008 0.00000 0.00129 0.00129 -0.07800 D65 3.08691 -0.00002 0.00000 -0.00224 -0.00224 3.08467 D66 -2.74276 0.00019 0.00000 0.00291 0.00292 -2.73984 D67 0.42344 0.00009 0.00000 -0.00062 -0.00061 0.42283 D68 -1.87488 0.00007 0.00000 0.00648 0.00650 -1.86838 D69 1.24454 0.00013 0.00000 0.00717 0.00719 1.25172 D70 0.06961 0.00000 0.00000 0.00289 0.00289 0.07250 D71 -3.09416 0.00006 0.00000 0.00358 0.00357 -3.09059 D72 2.72516 -0.00013 0.00000 0.00671 0.00672 2.73188 D73 -0.43861 -0.00008 0.00000 0.00740 0.00741 -0.43120 D74 0.02045 -0.00010 0.00000 -0.01542 -0.01541 0.00503 D75 -2.17125 -0.00012 0.00000 -0.01699 -0.01698 -2.18823 D76 2.08488 -0.00012 0.00000 -0.01769 -0.01768 2.06720 D77 2.21227 -0.00002 0.00000 -0.01437 -0.01438 2.19789 D78 0.02057 -0.00004 0.00000 -0.01594 -0.01594 0.00463 D79 -2.00648 -0.00004 0.00000 -0.01664 -0.01665 -2.02313 D80 -2.04163 -0.00004 0.00000 -0.01518 -0.01518 -2.05681 D81 2.04986 -0.00006 0.00000 -0.01675 -0.01675 2.03311 D82 0.02281 -0.00006 0.00000 -0.01745 -0.01745 0.00536 D83 0.12410 -0.00007 0.00000 0.00056 0.00056 0.12466 D84 -3.03944 0.00003 0.00000 0.00371 0.00370 -3.03574 D85 -0.12057 0.00003 0.00000 -0.00208 -0.00208 -0.12264 D86 3.04081 -0.00001 0.00000 -0.00269 -0.00268 3.03813 Item Value Threshold Converged? Maximum Force 0.002990 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.047377 0.001800 NO RMS Displacement 0.010105 0.001200 NO Predicted change in Energy=-4.141908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716559 2.406251 0.703097 2 6 0 0.719237 2.407116 -0.700445 3 6 0 -0.105430 1.500929 1.365893 4 6 0 -0.101093 1.504120 -1.367629 5 6 0 1.073031 -0.346668 0.698448 6 6 0 1.067995 -0.348949 -0.699918 7 6 0 -1.454908 1.160037 -0.782926 8 1 0 0.003106 1.377080 -2.442510 9 6 0 -1.456300 1.154361 0.775336 10 1 0 -1.826262 0.215970 -1.190985 11 1 0 -2.152555 1.927992 -1.142126 12 1 0 -1.824001 0.205622 1.175836 13 1 0 -2.158713 1.915958 1.138715 14 1 0 -0.005382 1.370825 2.441007 15 6 0 0.135144 -1.400463 1.143328 16 1 0 1.901066 -0.072114 1.335248 17 6 0 0.123146 -1.401427 -1.133873 18 1 0 1.893035 -0.081948 -1.343847 19 8 0 -0.484474 -1.937246 0.008064 20 1 0 1.504300 2.926718 1.243167 21 1 0 1.509819 2.927626 -1.236346 22 8 0 -0.161967 -1.786587 -2.236361 23 8 0 -0.136690 -1.786490 2.248828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403544 0.000000 3 C 1.390889 2.402292 0.000000 4 C 2.402145 1.390496 2.733528 0.000000 5 C 2.775906 3.108922 2.290822 3.012085 0.000000 6 C 3.111765 2.778044 3.011071 2.290517 1.398377 7 C 2.911456 2.507771 2.560219 1.514294 3.294709 8 H 3.385712 2.146767 3.811962 1.087366 3.739207 9 C 2.508737 2.912094 1.514502 2.559535 2.942196 10 H 3.853675 3.394307 3.339162 2.160264 3.506055 11 H 3.444617 2.944797 3.265465 2.106897 4.355019 12 H 3.394215 3.851632 2.160423 3.335225 2.987594 13 H 2.949125 3.450557 2.107090 3.268818 3.969569 14 H 2.147938 3.386398 1.087570 3.812170 2.673812 15 C 3.875941 4.270635 2.919843 3.846728 1.479201 16 H 2.818681 3.418677 2.549790 3.714660 1.080063 17 C 4.269075 3.879199 3.837283 2.923547 2.317801 18 H 3.430045 2.826165 3.720491 2.548082 2.216630 19 O 4.559771 4.563375 3.715968 3.725924 2.330749 20 H 1.087703 2.159615 2.153873 3.378954 3.346306 21 H 2.159290 1.087722 3.378778 2.153751 3.828212 22 O 5.195393 4.552220 4.877211 3.403990 3.494523 23 O 4.549329 5.197803 3.404067 4.889595 2.437251 6 7 8 9 10 6 C 0.000000 7 C 2.940913 0.000000 8 H 2.673909 2.219715 0.000000 9 C 3.287611 1.558273 3.540340 0.000000 10 H 2.989482 1.093471 2.502215 2.209947 0.000000 11 H 3.968872 1.097948 2.577087 2.181728 1.743523 12 H 3.491367 2.209951 4.219368 1.093485 2.366844 13 H 4.349945 2.181619 4.217704 1.097933 2.903099 14 H 3.738338 3.541088 4.883529 2.219568 4.223821 15 C 2.318070 3.576994 4.537667 3.032365 3.450940 16 H 2.216427 4.155409 4.469214 3.617963 4.511964 17 C 1.479448 3.028947 3.073605 3.559745 2.533659 18 H 1.080104 3.614676 2.628242 4.151800 3.734339 19 O 2.331112 3.340744 4.150640 3.330343 2.806146 20 H 3.833528 3.997890 4.270735 3.482135 4.936182 21 H 3.349464 3.481316 2.475723 3.998649 4.299368 22 O 2.437266 3.530830 3.174671 4.403952 2.805873 23 O 3.494695 4.428459 5.660068 3.544172 4.323981 11 12 13 14 15 11 H 0.000000 12 H 2.906450 0.000000 13 H 2.280881 1.743175 0.000000 14 H 4.214218 2.503145 2.574873 0.000000 15 C 4.640633 2.533538 4.032425 3.063292 0.000000 16 H 5.154575 3.738807 4.524695 2.634259 2.218068 17 C 4.032854 3.421804 4.623481 4.525668 2.277233 18 H 4.521874 4.499761 5.154746 4.476567 3.318840 19 O 4.364114 2.783865 4.350704 4.134256 1.400316 20 H 4.478801 4.299591 3.801343 2.476845 4.539719 21 H 3.797516 4.933790 4.485812 4.271111 5.126884 22 O 4.354065 4.286530 5.393234 5.645489 3.414625 23 O 5.418455 2.822559 4.362229 3.165882 1.202098 16 17 18 19 20 16 H 0.000000 17 C 3.320336 0.000000 18 H 2.679125 2.217571 0.000000 19 O 3.306197 1.400116 3.304896 0.000000 20 H 3.026367 5.127450 3.986957 5.398041 0.000000 21 H 3.970467 4.546874 3.035778 5.403030 2.479519 22 O 4.466757 1.202131 2.815210 2.272478 6.090878 23 O 2.815344 3.414448 4.464589 2.272598 5.091024 21 22 23 21 H 0.000000 22 O 5.100852 0.000000 23 O 6.089361 4.485261 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327556 0.718917 -0.696895 2 6 0 -2.336248 -0.684552 -0.708631 3 6 0 -1.401733 1.371391 0.110385 4 6 0 -1.420147 -1.361987 0.088440 5 6 0 0.417313 0.701745 -1.110480 6 6 0 0.411956 -0.696616 -1.114535 7 6 0 -1.044842 -0.788071 1.438570 8 1 0 -1.301248 -2.436829 -0.025323 9 6 0 -1.030511 0.770095 1.449920 10 1 0 -0.095553 -1.203657 1.787593 11 1 0 -1.800146 -1.147700 2.149676 12 1 0 -0.072151 1.163037 1.800423 13 1 0 -1.775359 1.132952 2.170332 14 1 0 -1.267781 2.446422 0.014610 15 6 0 1.492771 1.134746 -0.191821 16 1 0 0.129183 1.345453 -1.928500 17 6 0 1.481376 -1.142456 -0.194571 18 1 0 0.124349 -1.333651 -1.937999 19 8 0 2.035990 -0.007452 0.409162 20 1 0 -2.861244 1.266961 -1.470150 21 1 0 -2.875993 -1.212421 -1.491682 22 8 0 1.866254 -2.248861 0.075347 23 8 0 1.890465 2.236333 0.079081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958853 0.8571445 0.6603866 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1040472341 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003165 0.001658 -0.002526 Ang= 0.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679307401 A.U. after 12 cycles NFock= 12 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 0.000173712 0.000320897 -0.000183594 2 6 0.000416919 0.000503651 0.000413407 3 6 -0.000178164 -0.000212874 0.000406270 4 6 -0.000233811 -0.000324437 -0.000529006 5 6 0.000024915 0.000068663 -0.000557113 6 6 0.000003370 0.000021421 0.000513880 7 6 -0.000045471 -0.000027819 0.000020645 8 1 -0.000110659 -0.000052814 -0.000083495 9 6 -0.000007616 -0.000012063 0.000038910 10 1 0.000044201 -0.000064984 -0.000001650 11 1 -0.000005900 -0.000014940 0.000001226 12 1 0.000015461 -0.000068674 -0.000008521 13 1 0.000013181 0.000002117 0.000008316 14 1 -0.000047186 0.000034900 -0.000054560 15 6 -0.000039841 0.000050624 -0.000023088 16 1 0.000012507 -0.000154429 0.000058663 17 6 0.000012807 0.000040023 0.000001332 18 1 -0.000011597 0.000013602 -0.000016122 19 8 0.000032909 -0.000019858 0.000023536 20 1 0.000031749 -0.000050075 -0.000008460 21 1 0.000003901 -0.000033221 -0.000014943 22 8 -0.000035290 -0.000039915 -0.000043549 23 8 -0.000070096 0.000020204 0.000037916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557113 RMS 0.000175509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000702696 RMS 0.000083449 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 20 22 23 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02891 -0.00065 0.00381 0.00978 0.01323 Eigenvalues --- 0.01397 0.01648 0.01841 0.01976 0.02613 Eigenvalues --- 0.02785 0.02910 0.03028 0.03491 0.03768 Eigenvalues --- 0.03810 0.03938 0.04076 0.04118 0.04376 Eigenvalues --- 0.04557 0.04893 0.05706 0.05831 0.07062 Eigenvalues --- 0.07132 0.07252 0.07807 0.08013 0.08468 Eigenvalues --- 0.10626 0.10688 0.10846 0.11023 0.11648 Eigenvalues --- 0.12359 0.16075 0.16602 0.18667 0.21103 Eigenvalues --- 0.21279 0.22388 0.23697 0.24828 0.25769 Eigenvalues --- 0.27566 0.28468 0.28846 0.28977 0.29040 Eigenvalues --- 0.29281 0.29443 0.29474 0.30491 0.30541 Eigenvalues --- 0.33499 0.34361 0.34791 0.35921 0.37592 Eigenvalues --- 0.74361 0.78279 1.024341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D58 D44 D12 1 0.59019 0.54191 -0.15936 0.14719 -0.13733 D6 D46 D60 D45 D15 1 0.12990 0.12741 0.12596 0.12290 -0.11998 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.29411 0.03374 0.00006 -0.02891 2 R2 -0.05520 -0.10153 -0.00011 -0.00065 3 R3 -0.00264 0.00208 -0.00005 0.00381 4 R4 -0.05517 -0.04039 0.00008 0.00978 5 R5 -0.00263 0.00031 0.00003 0.01323 6 R6 -0.28021 0.54191 0.00000 0.01397 7 R7 -0.02557 0.00087 0.00001 0.01648 8 R8 -0.17096 0.01673 0.00003 0.01841 9 R9 -0.28031 0.59019 0.00000 0.01976 10 R10 -0.02586 -0.01141 0.00004 0.02613 11 R11 -0.17106 0.02101 -0.00003 0.02785 12 R12 0.08276 -0.09899 -0.00009 0.02910 13 R13 -0.01435 -0.00287 -0.00001 0.03028 14 R14 -0.01978 -0.00228 0.00004 0.03491 15 R15 -0.01418 -0.00802 0.00002 0.03768 16 R16 -0.01976 -0.00228 -0.00001 0.03810 17 R17 0.02526 0.00938 0.00004 0.03938 18 R18 -0.01313 0.00321 -0.00002 0.04076 19 R19 -0.01024 0.00149 -0.00004 0.04118 20 R20 -0.01312 0.00281 -0.00001 0.04376 21 R21 -0.01024 0.00192 -0.00001 0.04557 22 R22 -0.09883 0.00096 0.00014 0.04893 23 R23 -0.05010 0.00318 0.00005 0.05706 24 R24 -0.09889 0.00639 0.00003 0.05831 25 R25 -0.05008 0.00322 -0.00008 0.07062 26 A1 -0.02183 0.03571 -0.00001 0.07132 27 A2 0.00888 -0.01811 0.00001 0.07252 28 A3 -0.00706 -0.01406 -0.00010 0.07807 29 A4 -0.02156 0.02274 -0.00003 0.08013 30 A5 0.00862 -0.01180 -0.00017 0.08468 31 A6 -0.00704 -0.00667 0.00006 0.10626 32 A7 -0.05875 -0.02618 -0.00011 0.10688 33 A8 0.01087 0.02623 0.00002 0.10846 34 A9 -0.10959 0.02575 -0.00021 0.11023 35 A10 0.00838 -0.07139 -0.00014 0.11648 36 A11 -0.01776 -0.02267 0.00004 0.12359 37 A12 0.12680 0.00044 0.00000 0.16075 38 A13 -0.05809 -0.04251 0.00019 0.16602 39 A14 0.01078 0.02710 0.00000 0.18667 40 A15 -0.10986 0.02754 0.00008 0.21103 41 A16 0.00811 -0.07956 0.00004 0.21279 42 A17 -0.01755 -0.01582 0.00001 0.22388 43 A18 0.12711 0.00585 0.00004 0.23697 44 A19 0.02660 -0.01224 0.00010 0.24828 45 A20 -0.06104 -0.06272 -0.00035 0.25769 46 A21 -0.07725 -0.05662 -0.00009 0.27566 47 A22 -0.03404 0.01676 0.00000 0.28468 48 A23 0.06843 0.02592 0.00013 0.28846 49 A24 0.02503 0.02589 -0.00002 0.28977 50 A25 0.02694 -0.01915 0.00001 0.29040 51 A26 -0.05971 -0.05363 -0.00010 0.29281 52 A27 -0.07805 -0.05865 0.00004 0.29443 53 A28 -0.03424 0.01729 0.00002 0.29474 54 A29 0.06879 0.02404 0.00000 0.30491 55 A30 0.02487 0.02820 -0.00001 0.30541 56 A31 0.02556 0.01455 0.00056 0.33499 57 A32 -0.07572 0.00817 -0.00023 0.34361 58 A33 0.05172 -0.01629 0.00019 0.34791 59 A34 0.05146 0.00483 0.00042 0.35921 60 A35 -0.04732 -0.01429 -0.00036 0.37592 61 A36 -0.00811 0.00034 -0.00002 0.74361 62 A37 0.02595 0.02170 0.00003 0.78279 63 A38 -0.07567 0.00622 -0.00001 1.02434 64 A39 0.05151 -0.01893 0.000001000.00000 65 A40 0.05127 -0.00107 0.000001000.00000 66 A41 -0.04731 -0.01205 0.000001000.00000 67 A42 -0.00821 0.00127 0.000001000.00000 68 A43 0.01114 -0.00802 0.000001000.00000 69 A44 -0.19879 0.01066 0.000001000.00000 70 A45 0.18514 -0.00260 0.000001000.00000 71 A46 0.01135 -0.00828 0.000001000.00000 72 A47 -0.19897 0.01366 0.000001000.00000 73 A48 0.18506 -0.00538 0.000001000.00000 74 A49 0.03428 -0.01130 0.000001000.00000 75 D1 0.00039 -0.00035 0.000001000.00000 76 D2 0.08985 -0.01831 0.000001000.00000 77 D3 -0.08917 0.01334 0.000001000.00000 78 D4 0.00029 -0.00462 0.000001000.00000 79 D5 0.01161 0.03660 0.000001000.00000 80 D6 0.03456 0.12990 0.000001000.00000 81 D7 -0.06729 -0.00026 0.000001000.00000 82 D8 0.09932 0.02338 0.000001000.00000 83 D9 0.12227 0.11668 0.000001000.00000 84 D10 0.02042 -0.01348 0.000001000.00000 85 D11 -0.01144 -0.02498 0.000001000.00000 86 D12 -0.03430 -0.13733 0.000001000.00000 87 D13 0.06720 0.01320 0.000001000.00000 88 D14 -0.09914 -0.00764 0.000001000.00000 89 D15 -0.12200 -0.11998 0.000001000.00000 90 D16 -0.02051 0.03054 0.000001000.00000 91 D17 -0.04135 0.01291 0.000001000.00000 92 D18 0.01161 0.02278 0.000001000.00000 93 D19 0.00836 0.01476 0.000001000.00000 94 D20 -0.04253 0.01995 0.000001000.00000 95 D21 0.01043 0.02982 0.000001000.00000 96 D22 0.00718 0.02180 0.000001000.00000 97 D23 0.08733 -0.00364 0.000001000.00000 98 D24 0.14029 0.00623 0.000001000.00000 99 D25 0.13705 -0.00179 0.000001000.00000 100 D26 -0.01786 -0.11275 0.000001000.00000 101 D27 0.01032 -0.09231 0.000001000.00000 102 D28 -0.00840 -0.09814 0.000001000.00000 103 D29 0.04339 -0.04595 0.000001000.00000 104 D30 0.07158 -0.02550 0.000001000.00000 105 D31 0.05285 -0.03133 0.000001000.00000 106 D32 0.02244 0.01900 0.000001000.00000 107 D33 0.05062 0.03944 0.000001000.00000 108 D34 0.03190 0.03362 0.000001000.00000 109 D35 0.03825 -0.01319 0.000001000.00000 110 D36 -0.01443 -0.02120 0.000001000.00000 111 D37 -0.01156 -0.01035 0.000001000.00000 112 D38 0.03942 -0.01547 0.000001000.00000 113 D39 -0.01325 -0.02348 0.000001000.00000 114 D40 -0.01038 -0.01263 0.000001000.00000 115 D41 -0.09076 0.00277 0.000001000.00000 116 D42 -0.14343 -0.00525 0.000001000.00000 117 D43 -0.14057 0.00561 0.000001000.00000 118 D44 0.01602 0.14719 0.000001000.00000 119 D45 -0.01212 0.12290 0.000001000.00000 120 D46 0.00641 0.12741 0.000001000.00000 121 D47 -0.04463 0.05648 0.000001000.00000 122 D48 -0.07277 0.03218 0.000001000.00000 123 D49 -0.05424 0.03670 0.000001000.00000 124 D50 -0.02355 -0.00355 0.000001000.00000 125 D51 -0.05169 -0.02785 0.000001000.00000 126 D52 -0.03315 -0.02333 0.000001000.00000 127 D53 0.00227 -0.00819 0.000001000.00000 128 D54 0.07220 0.05289 0.000001000.00000 129 D55 -0.04520 -0.09072 0.000001000.00000 130 D56 -0.06909 -0.07683 0.000001000.00000 131 D57 0.00083 -0.01575 0.000001000.00000 132 D58 -0.11657 -0.15936 0.000001000.00000 133 D59 0.04916 0.06488 0.000001000.00000 134 D60 0.11908 0.12596 0.000001000.00000 135 D61 0.00168 -0.01765 0.000001000.00000 136 D62 -0.05359 0.00651 0.000001000.00000 137 D63 0.08358 0.00431 0.000001000.00000 138 D64 -0.04831 0.03976 0.000001000.00000 139 D65 0.08886 0.03756 0.000001000.00000 140 D66 -0.17387 -0.09043 0.000001000.00000 141 D67 -0.03670 -0.09263 0.000001000.00000 142 D68 0.05147 0.02348 0.000001000.00000 143 D69 -0.08569 0.02279 0.000001000.00000 144 D70 0.04682 -0.01354 0.000001000.00000 145 D71 -0.09034 -0.01424 0.000001000.00000 146 D72 0.17178 0.11681 0.000001000.00000 147 D73 0.03463 0.11611 0.000001000.00000 148 D74 0.00143 -0.01762 0.000001000.00000 149 D75 0.04131 -0.04231 0.000001000.00000 150 D76 0.05050 -0.03583 0.000001000.00000 151 D77 -0.03870 0.00875 0.000001000.00000 152 D78 0.00118 -0.01594 0.000001000.00000 153 D79 0.01037 -0.00946 0.000001000.00000 154 D80 -0.04767 0.00319 0.000001000.00000 155 D81 -0.00778 -0.02150 0.000001000.00000 156 D82 0.00141 -0.01502 0.000001000.00000 157 D83 0.08303 -0.05050 0.000001000.00000 158 D84 -0.04472 -0.04833 0.000001000.00000 159 D85 -0.08239 0.04064 0.000001000.00000 160 D86 0.04549 0.04098 0.000001000.00000 RFO step: Lambda0=1.174738279D-07 Lambda=-6.65980636D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08079100 RMS(Int)= 0.00264562 Iteration 2 RMS(Cart)= 0.00337409 RMS(Int)= 0.00067563 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.00067561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65231 0.00000 0.00000 0.00171 0.00244 2.65475 R2 2.62840 0.00043 0.00000 0.02050 0.02092 2.64932 R3 2.05546 -0.00001 0.00000 -0.00035 -0.00035 2.05511 R4 2.62766 0.00070 0.00000 0.02370 0.02397 2.65163 R5 2.05550 -0.00001 0.00000 -0.00053 -0.00053 2.05497 R6 4.32903 0.00003 0.00000 -0.07911 -0.07916 4.24987 R7 2.86199 0.00002 0.00000 0.00263 0.00217 2.86417 R8 2.05521 -0.00006 0.00000 -0.00629 -0.00629 2.04892 R9 4.32845 0.00000 0.00000 -0.00075 -0.00089 4.32756 R10 2.86160 0.00007 0.00000 0.00298 0.00316 2.86476 R11 2.05482 0.00008 0.00000 -0.00103 -0.00103 2.05379 R12 2.64255 -0.00031 0.00000 -0.00665 -0.00699 2.63556 R13 2.79529 0.00002 0.00000 0.00805 0.00808 2.80337 R14 2.04102 0.00001 0.00000 0.00067 0.00067 2.04169 R15 2.79575 0.00004 0.00000 -0.00282 -0.00283 2.79292 R16 2.04110 0.00001 0.00000 -0.00009 -0.00009 2.04101 R17 2.94471 0.00008 0.00000 0.00245 0.00206 2.94677 R18 2.06636 0.00004 0.00000 0.00062 0.00062 2.06698 R19 2.07482 -0.00001 0.00000 -0.00083 -0.00083 2.07399 R20 2.06639 0.00005 0.00000 0.00157 0.00157 2.06796 R21 2.07479 0.00000 0.00000 -0.00044 -0.00044 2.07435 R22 2.64621 -0.00006 0.00000 -0.00492 -0.00494 2.64127 R23 2.27164 0.00004 0.00000 0.00116 0.00116 2.27280 R24 2.64584 -0.00003 0.00000 0.00201 0.00195 2.64779 R25 2.27170 0.00006 0.00000 0.00105 0.00105 2.27275 A1 2.06924 -0.00001 0.00000 -0.00374 -0.00451 2.06473 A2 2.08845 0.00000 0.00000 -0.00039 -0.00002 2.08843 A3 2.09769 0.00000 0.00000 0.00366 0.00400 2.10169 A4 2.06950 -0.00007 0.00000 0.00003 -0.00089 2.06861 A5 2.08790 0.00006 0.00000 0.00399 0.00437 2.09227 A6 2.09804 0.00001 0.00000 -0.00594 -0.00546 2.09259 A7 1.65299 0.00008 0.00000 0.02850 0.02826 1.68125 A8 2.08319 0.00005 0.00000 -0.02139 -0.02229 2.06090 A9 2.08813 -0.00002 0.00000 0.00444 0.00434 2.09247 A10 1.73217 -0.00018 0.00000 0.00986 0.00952 1.74169 A11 1.71551 0.00007 0.00000 -0.00002 0.00057 1.71608 A12 2.02656 -0.00001 0.00000 0.00006 0.00032 2.02688 A13 1.65529 0.00006 0.00000 -0.01084 -0.01109 1.64420 A14 2.08257 -0.00001 0.00000 0.00750 0.00675 2.08933 A15 2.08707 0.00005 0.00000 0.00937 0.00972 2.09679 A16 1.73141 -0.00018 0.00000 -0.01520 -0.01577 1.71564 A17 1.71604 0.00007 0.00000 -0.00012 0.00060 1.71665 A18 2.02730 -0.00002 0.00000 -0.00527 -0.00521 2.02209 A19 1.86588 0.00007 0.00000 0.02450 0.02203 1.88791 A20 1.73227 -0.00012 0.00000 0.02164 0.02292 1.75519 A21 1.58838 0.00002 0.00000 -0.01780 -0.01698 1.57141 A22 1.87267 0.00004 0.00000 -0.00520 -0.00535 1.86732 A23 2.20529 0.00001 0.00000 0.00206 0.00229 2.20757 A24 2.08273 -0.00004 0.00000 -0.01029 -0.01054 2.07220 A25 1.86714 0.00008 0.00000 -0.01322 -0.01553 1.85161 A26 1.73560 -0.00010 0.00000 -0.03768 -0.03701 1.69859 A27 1.58689 0.00001 0.00000 0.01518 0.01648 1.60337 A28 1.87212 0.00002 0.00000 0.00634 0.00638 1.87849 A29 2.20559 -0.00001 0.00000 0.00503 0.00487 2.21046 A30 2.08153 -0.00001 0.00000 0.00497 0.00466 2.08620 A31 1.96898 0.00003 0.00000 0.00340 0.00111 1.97009 A32 1.93446 -0.00004 0.00000 -0.00837 -0.00749 1.92697 A33 1.85753 0.00001 0.00000 0.01098 0.01155 1.86908 A34 1.94951 -0.00001 0.00000 -0.00034 -0.00003 1.94948 A35 1.90618 -0.00001 0.00000 -0.00075 0.00023 1.90641 A36 1.84004 0.00002 0.00000 -0.00478 -0.00510 1.83493 A37 1.96958 0.00005 0.00000 0.00059 -0.00262 1.96697 A38 1.93441 -0.00003 0.00000 -0.00029 0.00073 1.93515 A39 1.85756 -0.00001 0.00000 -0.00605 -0.00507 1.85249 A40 1.94950 -0.00003 0.00000 0.00007 0.00089 1.95039 A41 1.90605 0.00000 0.00000 -0.00448 -0.00343 1.90262 A42 1.83951 0.00002 0.00000 0.01040 0.00992 1.84943 A43 1.88579 0.00000 0.00000 0.00204 0.00196 1.88775 A44 2.27673 0.00002 0.00000 -0.00309 -0.00304 2.27368 A45 2.12048 -0.00002 0.00000 0.00108 0.00111 2.12158 A46 1.88617 -0.00001 0.00000 -0.00331 -0.00346 1.88271 A47 2.27629 0.00004 0.00000 0.00482 0.00490 2.28119 A48 2.12052 -0.00003 0.00000 -0.00162 -0.00157 2.11896 A49 1.89916 -0.00005 0.00000 0.00012 0.00013 1.89929 D1 0.00136 -0.00001 0.00000 -0.02577 -0.02556 -0.02420 D2 -2.89000 0.00003 0.00000 -0.01642 -0.01613 -2.90612 D3 2.89237 -0.00005 0.00000 -0.02732 -0.02732 2.86504 D4 0.00101 -0.00001 0.00000 -0.01797 -0.01789 -0.01688 D5 1.18291 -0.00012 0.00000 -0.00393 -0.00485 1.17806 D6 -0.62132 0.00004 0.00000 -0.02781 -0.02731 -0.64863 D7 2.96873 0.00001 0.00000 0.01409 0.01401 2.98274 D8 -1.70673 -0.00008 0.00000 -0.00177 -0.00248 -1.70920 D9 2.77223 0.00008 0.00000 -0.02565 -0.02493 2.74729 D10 0.07909 0.00005 0.00000 0.01625 0.01639 0.09548 D11 -1.18239 0.00012 0.00000 0.01809 0.01882 -1.16357 D12 0.62219 -0.00005 0.00000 -0.00448 -0.00483 0.61735 D13 -2.96998 -0.00001 0.00000 0.02275 0.02282 -2.94716 D14 1.70747 0.00009 0.00000 0.01016 0.01083 1.71830 D15 -2.77114 -0.00008 0.00000 -0.01242 -0.01282 -2.78396 D16 -0.08012 -0.00004 0.00000 0.01482 0.01483 -0.06529 D17 -1.02227 -0.00001 0.00000 0.09632 0.09674 -0.92552 D18 -2.96600 -0.00003 0.00000 0.08632 0.08631 -2.87968 D19 1.22364 0.00003 0.00000 0.09787 0.09806 1.32170 D20 1.08582 0.00002 0.00000 0.08296 0.08275 1.16857 D21 -0.85791 0.00001 0.00000 0.07296 0.07232 -0.78559 D22 -2.95146 0.00006 0.00000 0.08451 0.08407 -2.86739 D23 -3.13231 -0.00002 0.00000 0.08551 0.08568 -3.04663 D24 1.20714 -0.00003 0.00000 0.07552 0.07525 1.28239 D25 -0.88640 0.00002 0.00000 0.08707 0.08700 -0.79941 D26 0.58463 0.00000 0.00000 0.11477 0.11458 0.69921 D27 2.78600 -0.00002 0.00000 0.11510 0.11432 2.90032 D28 -1.50571 -0.00002 0.00000 0.12389 0.12358 -1.38213 D29 -1.17429 0.00001 0.00000 0.08104 0.08206 -1.09223 D30 1.02708 -0.00002 0.00000 0.08137 0.08180 1.10888 D31 3.01856 -0.00001 0.00000 0.09017 0.09106 3.10962 D32 -2.99005 0.00003 0.00000 0.07566 0.07609 -2.91396 D33 -0.78868 0.00000 0.00000 0.07599 0.07583 -0.71285 D34 1.20280 0.00001 0.00000 0.08479 0.08509 1.28788 D35 1.00903 -0.00002 0.00000 0.09040 0.08946 1.09850 D36 2.95384 -0.00002 0.00000 0.07853 0.07823 3.03206 D37 -1.23694 -0.00004 0.00000 0.08235 0.08181 -1.15513 D38 -1.09882 0.00001 0.00000 0.08822 0.08793 -1.01089 D39 0.84598 0.00002 0.00000 0.07635 0.07669 0.92268 D40 2.93839 -0.00001 0.00000 0.08016 0.08028 3.01867 D41 3.11859 0.00006 0.00000 0.09761 0.09713 -3.06747 D42 -1.21979 0.00006 0.00000 0.08574 0.08589 -1.13390 D43 0.87262 0.00004 0.00000 0.08956 0.08948 0.96209 D44 -0.59221 0.00003 0.00000 0.09069 0.09041 -0.50180 D45 -2.79316 0.00005 0.00000 0.09518 0.09554 -2.69762 D46 1.49792 0.00004 0.00000 0.09891 0.09898 1.59690 D47 1.16879 -0.00001 0.00000 0.07079 0.06957 1.23837 D48 -1.03217 0.00001 0.00000 0.07528 0.07471 -0.95746 D49 -3.02426 0.00000 0.00000 0.07901 0.07814 -2.94612 D50 2.98496 -0.00003 0.00000 0.06081 0.06030 3.04525 D51 0.78400 -0.00001 0.00000 0.06529 0.06543 0.84943 D52 -1.20810 -0.00002 0.00000 0.06902 0.06886 -1.13924 D53 0.00734 -0.00001 0.00000 -0.10533 -0.10590 -0.09856 D54 -1.84155 0.00006 0.00000 -0.06016 -0.06075 -1.90230 D55 1.82645 0.00006 0.00000 -0.09355 -0.09446 1.73199 D56 1.85219 -0.00011 0.00000 -0.07312 -0.07312 1.77907 D57 0.00330 -0.00003 0.00000 -0.02795 -0.02797 -0.02467 D58 -2.61188 -0.00003 0.00000 -0.06134 -0.06168 -2.67356 D59 -1.81257 -0.00010 0.00000 -0.10303 -0.10278 -1.91534 D60 2.62173 -0.00003 0.00000 -0.05786 -0.05763 2.56410 D61 0.00655 -0.00003 0.00000 -0.09125 -0.09134 -0.08479 D62 1.86034 0.00007 0.00000 0.05650 0.05476 1.91510 D63 -1.26018 0.00007 0.00000 0.05469 0.05326 -1.20691 D64 -0.07800 0.00003 0.00000 0.02280 0.02313 -0.05488 D65 3.08467 0.00003 0.00000 0.02099 0.02163 3.10630 D66 -2.73984 0.00001 0.00000 0.04598 0.04568 -2.69417 D67 0.42283 0.00001 0.00000 0.04417 0.04418 0.46700 D68 -1.86838 -0.00003 0.00000 0.05114 0.05289 -1.81549 D69 1.25172 -0.00004 0.00000 0.04512 0.04660 1.29832 D70 0.07250 0.00003 0.00000 0.02364 0.02337 0.09587 D71 -3.09059 0.00002 0.00000 0.01762 0.01708 -3.07350 D72 2.73188 0.00003 0.00000 0.05420 0.05427 2.78615 D73 -0.43120 0.00002 0.00000 0.04818 0.04798 -0.38322 D74 0.00503 0.00000 0.00000 -0.13570 -0.13580 -0.13077 D75 -2.18823 0.00003 0.00000 -0.13584 -0.13543 -2.32366 D76 2.06720 0.00002 0.00000 -0.14586 -0.14598 1.92122 D77 2.19789 -0.00003 0.00000 -0.14451 -0.14500 2.05289 D78 0.00463 -0.00001 0.00000 -0.14465 -0.14462 -0.14000 D79 -2.02313 -0.00002 0.00000 -0.15468 -0.15518 -2.17831 D80 -2.05681 -0.00002 0.00000 -0.15103 -0.15112 -2.20793 D81 2.03311 0.00000 0.00000 -0.15117 -0.15075 1.88236 D82 0.00536 -0.00001 0.00000 -0.16120 -0.16131 -0.15595 D83 0.12466 -0.00001 0.00000 -0.00777 -0.00836 0.11630 D84 -3.03574 -0.00001 0.00000 -0.00621 -0.00708 -3.04282 D85 -0.12264 -0.00001 0.00000 -0.00917 -0.00854 -0.13119 D86 3.03813 0.00000 0.00000 -0.00389 -0.00305 3.03508 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.334733 0.001800 NO RMS Displacement 0.080711 0.001200 NO Predicted change in Energy=-2.643645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745599 2.413841 0.686031 2 6 0 0.696400 2.413107 -0.717941 3 6 0 -0.059358 1.499381 1.379784 4 6 0 -0.131946 1.479308 -1.358866 5 6 0 1.029302 -0.349735 0.706518 6 6 0 1.101605 -0.329030 -0.686132 7 6 0 -1.453879 1.089567 -0.727402 8 1 0 -0.057552 1.330527 -2.432880 9 6 0 -1.439158 1.201478 0.827872 10 1 0 -1.754976 0.091402 -1.058166 11 1 0 -2.216598 1.767493 -1.131380 12 1 0 -1.865353 0.312283 1.302447 13 1 0 -2.077312 2.041241 1.132020 14 1 0 0.064426 1.373662 2.449572 15 6 0 0.042854 -1.395054 1.073858 16 1 0 1.832142 -0.128492 1.394849 17 6 0 0.193484 -1.377139 -1.197135 18 1 0 1.946582 -0.019334 -1.283314 19 8 0 -0.497660 -1.917324 -0.104550 20 1 0 1.553223 2.933897 1.195919 21 1 0 1.455561 2.944640 -1.286870 22 8 0 -0.014903 -1.755272 -2.319653 23 8 0 -0.313824 -1.781735 2.155421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404833 0.000000 3 C 1.401958 2.409671 0.000000 4 C 2.413512 1.403183 2.739685 0.000000 5 C 2.778176 3.126213 2.248933 2.993277 0.000000 6 C 3.087542 2.772097 2.993147 2.290044 1.394679 7 C 2.930734 2.524985 2.559858 1.515966 3.208412 8 H 3.397974 2.163664 3.816402 1.086820 3.722950 9 C 2.502620 2.901411 1.515652 2.562774 2.917924 10 H 3.832600 3.393422 3.286507 2.156601 3.325795 11 H 3.534878 3.012193 3.321372 2.116737 4.289101 12 H 3.407871 3.880465 2.162591 3.383672 3.028601 13 H 2.882111 3.354715 2.104076 3.210098 3.943205 14 H 2.157788 3.393078 1.084239 3.814961 2.634259 15 C 3.892550 4.259079 2.912352 3.769702 1.483479 16 H 2.854200 3.494784 2.495591 3.745078 1.080417 17 C 4.268803 3.853377 3.870247 2.879470 2.319061 18 H 3.352764 2.792736 3.663657 2.563575 2.215852 19 O 4.574900 4.533725 3.750898 3.639253 2.333834 20 H 1.087520 2.160608 2.166116 3.388591 3.360989 21 H 2.162899 1.087444 3.390398 2.161610 3.874042 22 O 5.195576 4.521817 4.927533 3.376288 3.496228 23 O 4.569939 5.183962 3.381137 4.797676 2.440068 6 7 8 9 10 6 C 0.000000 7 C 2.923118 0.000000 8 H 2.673744 2.217306 0.000000 9 C 3.330186 1.559365 3.543725 0.000000 10 H 2.911224 1.093800 2.511278 2.211142 0.000000 11 H 3.950205 1.097507 2.558578 2.182533 1.740039 12 H 3.628852 2.212187 4.272895 1.094318 2.373493 13 H 4.362267 2.179863 4.158492 1.097701 2.950032 14 H 3.715850 3.532581 4.884166 2.218180 4.154352 15 C 2.314071 3.414394 4.442532 2.999808 3.160264 16 H 2.214584 4.097018 4.511230 3.576547 4.351213 17 C 1.477951 3.003180 2.986895 3.662709 2.443853 18 H 1.080058 3.619646 2.675852 4.172616 3.710052 19 O 2.327781 3.216162 4.020368 3.388622 2.554449 20 H 3.793780 4.017882 4.281772 3.477222 4.909670 21 H 3.347101 3.495589 2.491628 3.986244 4.301258 22 O 2.439088 3.563569 3.088171 4.547284 2.833621 23 O 3.491162 4.225491 5.550168 3.453741 3.989073 11 12 13 14 15 11 H 0.000000 12 H 2.857363 0.000000 13 H 2.284145 1.750220 0.000000 14 H 4.263964 2.483237 2.601662 0.000000 15 C 4.468769 2.570701 4.038144 3.091738 0.000000 16 H 5.135065 3.724821 4.478912 2.548280 2.215574 17 C 3.962515 3.652515 4.718770 4.569686 2.276054 18 H 4.532980 4.618114 5.125576 4.406517 3.327619 19 O 4.193686 2.970080 4.437865 4.203578 1.397701 20 H 4.581306 4.309393 3.739211 2.494493 4.586494 21 H 3.859353 4.966119 4.375883 4.285351 5.138261 22 O 4.320802 4.562736 5.530017 5.704563 3.413065 23 O 5.198137 2.742210 4.332711 3.191571 1.202713 16 17 18 19 20 16 H 0.000000 17 C 3.310997 0.000000 18 H 2.682828 2.219102 0.000000 19 O 3.297893 1.401150 3.311521 0.000000 20 H 3.081493 5.114746 3.875939 5.425098 0.000000 21 H 4.096043 4.503184 3.004373 5.371373 2.484733 22 O 4.455953 1.202688 2.816896 2.272883 6.066843 23 O 2.813690 3.414776 4.476649 2.271487 5.161753 21 22 23 21 H 0.000000 22 O 5.031708 0.000000 23 O 6.108904 4.485125 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383558 0.491013 -0.753039 2 6 0 -2.286072 -0.901926 -0.598849 3 6 0 -1.495429 1.303112 -0.033867 4 6 0 -1.287353 -1.414597 0.242965 5 6 0 0.362889 0.670574 -1.131249 6 6 0 0.434714 -0.721864 -1.098269 7 6 0 -0.903337 -0.659023 1.499862 8 1 0 -1.068201 -2.479092 0.244229 9 6 0 -1.120975 0.879816 1.372478 10 1 0 0.123270 -0.899515 1.790790 11 1 0 -1.529934 -1.046593 2.313304 12 1 0 -0.254108 1.443033 1.731450 13 1 0 -1.960652 1.176547 2.014226 14 1 0 -1.446271 2.366119 -0.241650 15 6 0 1.408931 1.180484 -0.211196 16 1 0 0.072302 1.279049 -1.975416 17 6 0 1.540915 -1.091646 -0.190569 18 1 0 0.141986 -1.401353 -1.885117 19 8 0 2.025419 0.083957 0.398017 20 1 0 -2.960166 0.902017 -1.578447 21 1 0 -2.799470 -1.561230 -1.294748 22 8 0 2.000263 -2.167592 0.088354 23 8 0 1.731429 2.309306 0.050101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1992100 0.8649628 0.6643424 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.6309470337 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.82D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999079 0.030313 -0.004098 -0.030084 Ang= 4.92 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678677085 A.U. after 13 cycles NFock= 13 Conv=0.74D-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 -0.002905387 -0.004073924 -0.001345091 2 6 -0.004117320 -0.004704249 0.000058778 3 6 0.002586000 0.002155851 -0.006387914 4 6 0.003605279 0.002731429 0.006234621 5 6 -0.001682873 0.001344711 0.006621463 6 6 -0.001392026 0.001362417 -0.006606995 7 6 0.000271850 -0.000201546 -0.000039541 8 1 0.000638877 0.000834793 -0.000365091 9 6 -0.000037053 0.000461979 -0.000838924 10 1 -0.000871717 0.001075876 0.000232108 11 1 0.000284739 0.000605969 0.000085553 12 1 0.000322259 0.000373542 -0.000610478 13 1 -0.000527635 -0.000298235 0.000273113 14 1 0.000506549 0.000426747 0.002039076 15 6 0.000913993 -0.000595104 0.001523538 16 1 0.000588358 -0.000425315 -0.000563709 17 6 0.000844852 -0.000371962 -0.000998441 18 1 0.000411375 -0.001013651 0.000190100 19 8 0.000166711 -0.000803099 0.000009178 20 1 -0.000196807 0.000243789 0.000120321 21 1 0.000087358 0.000132283 0.000136195 22 8 0.000194525 0.000485407 0.001008462 23 8 0.000308093 0.000252291 -0.000776322 ------------------------------------------------------------------- Cartesian Forces: Max 0.006621463 RMS 0.002064208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006757243 RMS 0.001004011 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03038 0.00150 0.00390 0.00997 0.01297 Eigenvalues --- 0.01397 0.01666 0.01837 0.01966 0.02609 Eigenvalues --- 0.02783 0.02911 0.03042 0.03496 0.03751 Eigenvalues --- 0.03812 0.03936 0.04077 0.04122 0.04377 Eigenvalues --- 0.04548 0.04917 0.05701 0.05837 0.07066 Eigenvalues --- 0.07132 0.07247 0.07833 0.08017 0.08510 Eigenvalues --- 0.10604 0.10711 0.10839 0.11047 0.11679 Eigenvalues --- 0.12350 0.16065 0.16616 0.18646 0.21106 Eigenvalues --- 0.21285 0.22383 0.23639 0.24822 0.25919 Eigenvalues --- 0.27606 0.28469 0.28866 0.28977 0.29024 Eigenvalues --- 0.29302 0.29441 0.29479 0.30512 0.30540 Eigenvalues --- 0.33698 0.34384 0.34818 0.35966 0.37725 Eigenvalues --- 0.74361 0.78339 1.025011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D58 D44 D12 1 0.58376 0.55288 -0.14600 0.13953 -0.13881 D60 D6 D26 D46 D15 1 0.13805 0.13123 -0.12153 0.12124 -0.12122 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.28794 0.03699 -0.00160 -0.03038 2 R2 -0.04505 -0.09591 0.00105 0.00150 3 R3 -0.00252 0.00190 0.00041 0.00390 4 R4 -0.04673 -0.03315 0.00075 0.00997 5 R5 -0.00255 0.00012 -0.00003 0.01297 6 R6 -0.31579 0.55288 0.00022 0.01397 7 R7 -0.02553 0.00333 -0.00038 0.01666 8 R8 -0.16889 0.01441 0.00015 0.01837 9 R9 -0.29765 0.58376 0.00022 0.01966 10 R10 -0.02277 -0.01317 -0.00021 0.02609 11 R11 -0.16774 0.02087 0.00019 0.02783 12 R12 0.08427 -0.10434 0.00028 0.02911 13 R13 -0.01126 -0.00554 0.00064 0.03042 14 R14 -0.01813 -0.00268 0.00000 0.03496 15 R15 -0.01402 -0.00548 0.00043 0.03751 16 R16 -0.01829 -0.00189 0.00009 0.03812 17 R17 0.02364 0.01082 -0.00025 0.03936 18 R18 -0.01199 0.00396 -0.00019 0.04077 19 R19 -0.00966 0.00128 0.00021 0.04122 20 R20 -0.01176 0.00298 0.00025 0.04377 21 R21 -0.00958 0.00180 -0.00017 0.04548 22 R22 -0.09802 0.00076 -0.00111 0.04917 23 R23 -0.04852 0.00282 -0.00095 0.05701 24 R24 -0.09666 0.00464 -0.00037 0.05837 25 R25 -0.04853 0.00308 0.00046 0.07066 26 A1 -0.02254 0.03334 0.00017 0.07132 27 A2 0.00951 -0.01697 0.00009 0.07247 28 A3 -0.00624 -0.01302 0.00110 0.07833 29 A4 -0.02367 0.02525 0.00049 0.08017 30 A5 0.01189 -0.01241 0.00183 0.08510 31 A6 -0.00821 -0.00831 -0.00044 0.10604 32 A7 -0.04828 -0.03269 0.00136 0.10711 33 A8 0.00490 0.03120 -0.00025 0.10839 34 A9 -0.10709 0.02962 0.00197 0.11047 35 A10 0.01108 -0.07334 0.00173 0.11679 36 A11 -0.01310 -0.02172 0.00023 0.12350 37 A12 0.12509 -0.00010 -0.00041 0.16065 38 A13 -0.05725 -0.03806 -0.00164 0.16616 39 A14 0.00917 0.02317 0.00048 0.18646 40 A15 -0.10664 0.02452 -0.00094 0.21106 41 A16 0.00708 -0.08109 -0.00075 0.21285 42 A17 -0.01269 -0.01456 -0.00037 0.22383 43 A18 0.12219 0.00702 -0.00018 0.23639 44 A19 0.03194 -0.01136 -0.00037 0.24822 45 A20 -0.04684 -0.07263 0.00471 0.25919 46 A21 -0.07925 -0.05379 0.00133 0.27606 47 A22 -0.03577 0.02053 -0.00018 0.28469 48 A23 0.06739 0.02584 -0.00235 0.28866 49 A24 0.02216 0.02844 0.00022 0.28977 50 A25 0.02342 -0.01767 -0.00043 0.29024 51 A26 -0.06797 -0.05163 0.00185 0.29302 52 A27 -0.06516 -0.05581 -0.00028 0.29441 53 A28 -0.03253 0.01419 0.00001 0.29479 54 A29 0.06338 0.02381 -0.00084 0.30512 55 A30 0.02271 0.02389 0.00106 0.30540 56 A31 0.02604 0.01334 -0.00492 0.33698 57 A32 -0.07527 0.00765 0.00278 0.34384 58 A33 0.05237 -0.01511 -0.00213 0.34818 59 A34 0.04836 0.00493 -0.00439 0.35966 60 A35 -0.04553 -0.01309 0.00557 0.37725 61 A36 -0.00808 -0.00007 0.00020 0.74361 62 A37 0.02189 0.02625 -0.00086 0.78339 63 A38 -0.07553 0.00393 -0.00344 1.02501 64 A39 0.05254 -0.01958 0.000001000.00000 65 A40 0.05236 -0.00152 0.000001000.00000 66 A41 -0.04742 -0.01310 0.000001000.00000 67 A42 -0.00559 0.00094 0.000001000.00000 68 A43 0.01252 -0.00973 0.000001000.00000 69 A44 -0.19573 0.01130 0.000001000.00000 70 A45 0.18094 -0.00154 0.000001000.00000 71 A46 0.01021 -0.00669 0.000001000.00000 72 A47 -0.19369 0.01116 0.000001000.00000 73 A48 0.18021 -0.00452 0.000001000.00000 74 A49 0.03434 -0.01227 0.000001000.00000 75 D1 -0.00679 0.00176 0.000001000.00000 76 D2 0.08013 -0.01645 0.000001000.00000 77 D3 -0.09194 0.01454 0.000001000.00000 78 D4 -0.00501 -0.00367 0.000001000.00000 79 D5 0.00761 0.03499 0.000001000.00000 80 D6 0.02153 0.13123 0.000001000.00000 81 D7 -0.06453 -0.00339 0.000001000.00000 82 D8 0.09110 0.02263 0.000001000.00000 83 D9 0.10501 0.11887 0.000001000.00000 84 D10 0.01895 -0.01575 0.000001000.00000 85 D11 -0.00470 -0.02585 0.000001000.00000 86 D12 -0.02892 -0.13881 0.000001000.00000 87 D13 0.06651 0.00953 0.000001000.00000 88 D14 -0.08857 -0.00826 0.000001000.00000 89 D15 -0.11280 -0.12122 0.000001000.00000 90 D16 -0.01736 0.02712 0.000001000.00000 91 D17 -0.01959 0.00309 0.000001000.00000 92 D18 0.02934 0.01538 0.000001000.00000 93 D19 0.02858 0.00547 0.000001000.00000 94 D20 -0.02469 0.01024 0.000001000.00000 95 D21 0.02425 0.02253 0.000001000.00000 96 D22 0.02349 0.01261 0.000001000.00000 97 D23 0.10562 -0.01493 0.000001000.00000 98 D24 0.15456 -0.00264 0.000001000.00000 99 D25 0.15380 -0.01256 0.000001000.00000 100 D26 0.01479 -0.12153 0.000001000.00000 101 D27 0.04151 -0.10003 0.000001000.00000 102 D28 0.02668 -0.10781 0.000001000.00000 103 D29 0.06342 -0.04955 0.000001000.00000 104 D30 0.09014 -0.02805 0.000001000.00000 105 D31 0.07531 -0.03582 0.000001000.00000 106 D32 0.03443 0.01595 0.000001000.00000 107 D33 0.06115 0.03745 0.000001000.00000 108 D34 0.04632 0.02967 0.000001000.00000 109 D35 0.05670 -0.02181 0.000001000.00000 110 D36 0.00340 -0.02944 0.000001000.00000 111 D37 0.00791 -0.02034 0.000001000.00000 112 D38 0.05832 -0.02341 0.000001000.00000 113 D39 0.00502 -0.03104 0.000001000.00000 114 D40 0.00954 -0.02194 0.000001000.00000 115 D41 -0.06733 -0.00745 0.000001000.00000 116 D42 -0.12062 -0.01509 0.000001000.00000 117 D43 -0.11611 -0.00598 0.000001000.00000 118 D44 0.03022 0.13953 0.000001000.00000 119 D45 0.00555 0.11678 0.000001000.00000 120 D46 0.02436 0.12124 0.000001000.00000 121 D47 -0.03065 0.05145 0.000001000.00000 122 D48 -0.05532 0.02869 0.000001000.00000 123 D49 -0.03651 0.03315 0.000001000.00000 124 D50 -0.00879 -0.00659 0.000001000.00000 125 D51 -0.03347 -0.02935 0.000001000.00000 126 D52 -0.01466 -0.02489 0.000001000.00000 127 D53 -0.02913 0.01021 0.000001000.00000 128 D54 0.04939 0.06940 0.000001000.00000 129 D55 -0.06526 -0.06780 0.000001000.00000 130 D56 -0.08450 -0.06798 0.000001000.00000 131 D57 -0.00599 -0.00880 0.000001000.00000 132 D58 -0.12063 -0.14600 0.000001000.00000 133 D59 0.01552 0.07886 0.000001000.00000 134 D60 0.09404 0.13805 0.000001000.00000 135 D61 -0.02061 0.00085 0.000001000.00000 136 D62 -0.03629 -0.00213 0.000001000.00000 137 D63 0.09754 -0.00352 0.000001000.00000 138 D64 -0.04026 0.03332 0.000001000.00000 139 D65 0.09357 0.03193 0.000001000.00000 140 D66 -0.15001 -0.09934 0.000001000.00000 141 D67 -0.01619 -0.10073 0.000001000.00000 142 D68 0.05976 0.01656 0.000001000.00000 143 D69 -0.07608 0.01394 0.000001000.00000 144 D70 0.05091 -0.01872 0.000001000.00000 145 D71 -0.08492 -0.02134 0.000001000.00000 146 D72 0.17103 0.10717 0.000001000.00000 147 D73 0.03520 0.10455 0.000001000.00000 148 D74 -0.03366 -0.00618 0.000001000.00000 149 D75 0.00845 -0.03099 0.000001000.00000 150 D76 0.01399 -0.02311 0.000001000.00000 151 D77 -0.07553 0.01842 0.000001000.00000 152 D78 -0.03342 -0.00638 0.000001000.00000 153 D79 -0.02787 0.00150 0.000001000.00000 154 D80 -0.08516 0.01320 0.000001000.00000 155 D81 -0.04305 -0.01160 0.000001000.00000 156 D82 -0.03751 -0.00373 0.000001000.00000 157 D83 0.07718 -0.04718 0.000001000.00000 158 D84 -0.04750 -0.04576 0.000001000.00000 159 D85 -0.08162 0.04206 0.000001000.00000 160 D86 0.04585 0.04408 0.000001000.00000 RFO step: Lambda0=8.399802663D-05 Lambda=-1.13732783D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04505751 RMS(Int)= 0.00084246 Iteration 2 RMS(Cart)= 0.00105151 RMS(Int)= 0.00020845 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00020845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65475 -0.00321 0.00000 -0.00274 -0.00253 2.65222 R2 2.64932 -0.00531 0.00000 -0.02226 -0.02214 2.62718 R3 2.05511 0.00003 0.00000 0.00041 0.00041 2.05553 R4 2.65163 -0.00676 0.00000 -0.02275 -0.02267 2.62896 R5 2.05497 0.00005 0.00000 0.00047 0.00047 2.05544 R6 4.24987 -0.00074 0.00000 0.05607 0.05607 4.30593 R7 2.86417 -0.00016 0.00000 -0.00111 -0.00132 2.86285 R8 2.04892 0.00202 0.00000 0.00794 0.00794 2.05685 R9 4.32756 -0.00023 0.00000 0.02288 0.02283 4.35038 R10 2.86476 -0.00060 0.00000 -0.00358 -0.00345 2.86131 R11 2.05379 0.00029 0.00000 0.00225 0.00225 2.05604 R12 2.63556 0.00397 0.00000 0.00786 0.00777 2.64334 R13 2.80337 -0.00052 0.00000 -0.00483 -0.00482 2.79855 R14 2.04169 -0.00001 0.00000 -0.00016 -0.00016 2.04153 R15 2.79292 -0.00075 0.00000 -0.00032 -0.00033 2.79260 R16 2.04101 -0.00007 0.00000 -0.00015 -0.00015 2.04086 R17 2.94677 -0.00174 0.00000 -0.00281 -0.00293 2.94384 R18 2.06698 -0.00081 0.00000 -0.00114 -0.00114 2.06584 R19 2.07399 0.00014 0.00000 0.00088 0.00088 2.07486 R20 2.06796 -0.00069 0.00000 -0.00159 -0.00159 2.06637 R21 2.07435 0.00015 0.00000 0.00051 0.00051 2.07486 R22 2.64127 0.00092 0.00000 0.00293 0.00293 2.64420 R23 2.27280 -0.00087 0.00000 -0.00113 -0.00113 2.27167 R24 2.64779 0.00097 0.00000 0.00071 0.00069 2.64848 R25 2.27275 -0.00113 0.00000 -0.00128 -0.00128 2.27147 A1 2.06473 0.00077 0.00000 0.00475 0.00448 2.06921 A2 2.08843 -0.00022 0.00000 -0.00057 -0.00043 2.08800 A3 2.10169 -0.00045 0.00000 -0.00316 -0.00305 2.09863 A4 2.06861 0.00086 0.00000 0.00141 0.00111 2.06973 A5 2.09227 -0.00056 0.00000 -0.00357 -0.00346 2.08881 A6 2.09259 -0.00020 0.00000 0.00403 0.00418 2.09677 A7 1.68125 -0.00076 0.00000 -0.01730 -0.01735 1.66390 A8 2.06090 -0.00067 0.00000 0.01505 0.01472 2.07561 A9 2.09247 0.00021 0.00000 -0.00543 -0.00549 2.08698 A10 1.74169 0.00219 0.00000 -0.00439 -0.00445 1.73724 A11 1.71608 -0.00080 0.00000 -0.00068 -0.00056 1.71552 A12 2.02688 0.00018 0.00000 0.00109 0.00122 2.02809 A13 1.64420 -0.00077 0.00000 0.00123 0.00116 1.64536 A14 2.08933 -0.00013 0.00000 -0.00072 -0.00092 2.08840 A15 2.09679 -0.00014 0.00000 -0.00701 -0.00689 2.08991 A16 1.71564 0.00216 0.00000 0.01033 0.01014 1.72578 A17 1.71665 -0.00062 0.00000 -0.00029 -0.00010 1.71654 A18 2.02209 -0.00003 0.00000 0.00311 0.00313 2.02522 A19 1.88791 -0.00117 0.00000 -0.01260 -0.01329 1.87462 A20 1.75519 0.00146 0.00000 -0.00772 -0.00728 1.74790 A21 1.57141 0.00043 0.00000 0.01149 0.01162 1.58303 A22 1.86732 -0.00005 0.00000 0.00285 0.00281 1.87013 A23 2.20757 -0.00016 0.00000 -0.00390 -0.00378 2.20379 A24 2.07220 -0.00013 0.00000 0.00533 0.00527 2.07746 A25 1.85161 -0.00096 0.00000 0.00673 0.00610 1.85770 A26 1.69859 0.00168 0.00000 0.02572 0.02581 1.72440 A27 1.60337 0.00008 0.00000 -0.01095 -0.01054 1.59283 A28 1.87849 -0.00029 0.00000 -0.00354 -0.00354 1.87496 A29 2.21046 0.00002 0.00000 -0.00396 -0.00404 2.20643 A30 2.08620 -0.00003 0.00000 -0.00133 -0.00141 2.08478 A31 1.97009 -0.00062 0.00000 0.00032 -0.00039 1.96969 A32 1.92697 0.00068 0.00000 0.00637 0.00666 1.93363 A33 1.86908 -0.00002 0.00000 -0.00878 -0.00862 1.86046 A34 1.94948 0.00014 0.00000 -0.00010 -0.00001 1.94947 A35 1.90641 0.00002 0.00000 -0.00070 -0.00040 1.90601 A36 1.83493 -0.00018 0.00000 0.00252 0.00243 1.83736 A37 1.96697 -0.00055 0.00000 0.00267 0.00157 1.96853 A38 1.93515 0.00049 0.00000 0.00052 0.00085 1.93600 A39 1.85249 0.00012 0.00000 0.00194 0.00228 1.85478 A40 1.95039 0.00018 0.00000 -0.00198 -0.00168 1.94871 A41 1.90262 -0.00006 0.00000 0.00258 0.00291 1.90553 A42 1.84943 -0.00018 0.00000 -0.00600 -0.00617 1.84326 A43 1.88775 -0.00030 0.00000 -0.00080 -0.00081 1.88694 A44 2.27368 0.00013 0.00000 0.00138 0.00139 2.27507 A45 2.12158 0.00017 0.00000 -0.00061 -0.00061 2.12098 A46 1.88271 -0.00006 0.00000 0.00235 0.00229 1.88501 A47 2.28119 -0.00008 0.00000 -0.00241 -0.00239 2.27880 A48 2.11896 0.00015 0.00000 0.00021 0.00022 2.11918 A49 1.89929 0.00074 0.00000 0.00066 0.00065 1.89994 D1 -0.02420 0.00011 0.00000 0.01543 0.01554 -0.00866 D2 -2.90612 -0.00030 0.00000 0.00680 0.00691 -2.89921 D3 2.86504 0.00050 0.00000 0.01945 0.01950 2.88454 D4 -0.01688 0.00008 0.00000 0.01082 0.01088 -0.00600 D5 1.17806 0.00149 0.00000 0.00766 0.00740 1.18546 D6 -0.64863 -0.00045 0.00000 0.01897 0.01917 -0.62947 D7 2.98274 0.00014 0.00000 -0.00518 -0.00514 2.97760 D8 -1.70920 0.00107 0.00000 0.00322 0.00301 -1.70619 D9 2.74729 -0.00087 0.00000 0.01453 0.01478 2.76207 D10 0.09548 -0.00029 0.00000 -0.00962 -0.00953 0.08595 D11 -1.16357 -0.00147 0.00000 -0.01532 -0.01513 -1.17871 D12 0.61735 0.00056 0.00000 -0.00266 -0.00277 0.61459 D13 -2.94716 -0.00024 0.00000 -0.01432 -0.01434 -2.96150 D14 1.71830 -0.00111 0.00000 -0.00785 -0.00764 1.71066 D15 -2.78396 0.00092 0.00000 0.00481 0.00473 -2.77923 D16 -0.06529 0.00012 0.00000 -0.00685 -0.00684 -0.07213 D17 -0.92552 0.00024 0.00000 -0.05173 -0.05163 -0.97715 D18 -2.87968 0.00005 0.00000 -0.04736 -0.04734 -2.92703 D19 1.32170 -0.00006 0.00000 -0.05446 -0.05441 1.26729 D20 1.16857 -0.00016 0.00000 -0.04163 -0.04178 1.12679 D21 -0.78559 -0.00034 0.00000 -0.03726 -0.03749 -0.82308 D22 -2.86739 -0.00046 0.00000 -0.04436 -0.04456 -2.91195 D23 -3.04663 0.00038 0.00000 -0.04182 -0.04181 -3.08844 D24 1.28239 0.00019 0.00000 -0.03745 -0.03752 1.24487 D25 -0.79941 0.00008 0.00000 -0.04455 -0.04459 -0.84400 D26 0.69921 -0.00023 0.00000 -0.06909 -0.06916 0.63005 D27 2.90032 -0.00002 0.00000 -0.06924 -0.06951 2.83081 D28 -1.38213 0.00008 0.00000 -0.07500 -0.07510 -1.45723 D29 -1.09223 -0.00043 0.00000 -0.05072 -0.05043 -1.14266 D30 1.10888 -0.00022 0.00000 -0.05087 -0.05078 1.05810 D31 3.10962 -0.00012 0.00000 -0.05662 -0.05637 3.05325 D32 -2.91396 -0.00077 0.00000 -0.04785 -0.04770 -2.96166 D33 -0.71285 -0.00057 0.00000 -0.04800 -0.04804 -0.76089 D34 1.28788 -0.00047 0.00000 -0.05375 -0.05363 1.23425 D35 1.09850 -0.00023 0.00000 -0.04523 -0.04553 1.05296 D36 3.03206 -0.00018 0.00000 -0.03816 -0.03826 2.99380 D37 -1.15513 -0.00001 0.00000 -0.03846 -0.03865 -1.19378 D38 -1.01089 -0.00030 0.00000 -0.04654 -0.04663 -1.05752 D39 0.92268 -0.00025 0.00000 -0.03947 -0.03936 0.88332 D40 3.01867 -0.00008 0.00000 -0.03977 -0.03976 2.97892 D41 -3.06747 -0.00064 0.00000 -0.05221 -0.05237 -3.11983 D42 -1.13390 -0.00059 0.00000 -0.04514 -0.04509 -1.17899 D43 0.96209 -0.00043 0.00000 -0.04544 -0.04549 0.91661 D44 -0.50180 -0.00021 0.00000 -0.04552 -0.04562 -0.54741 D45 -2.69762 -0.00046 0.00000 -0.05066 -0.05058 -2.74820 D46 1.59690 -0.00058 0.00000 -0.05206 -0.05206 1.54484 D47 1.23837 0.00016 0.00000 -0.03801 -0.03834 1.20003 D48 -0.95746 -0.00009 0.00000 -0.04315 -0.04331 -1.00076 D49 -2.94612 -0.00021 0.00000 -0.04454 -0.04478 -2.99091 D50 3.04525 0.00059 0.00000 -0.03200 -0.03215 3.01311 D51 0.84943 0.00034 0.00000 -0.03714 -0.03711 0.81232 D52 -1.13924 0.00022 0.00000 -0.03854 -0.03859 -1.17783 D53 -0.09856 0.00030 0.00000 0.05628 0.05596 -0.04260 D54 -1.90230 -0.00109 0.00000 0.02631 0.02608 -1.87622 D55 1.73199 -0.00040 0.00000 0.04532 0.04499 1.77698 D56 1.77907 0.00144 0.00000 0.04343 0.04334 1.82241 D57 -0.02467 0.00006 0.00000 0.01346 0.01346 -0.01121 D58 -2.67356 0.00074 0.00000 0.03247 0.03237 -2.64120 D59 -1.91534 0.00079 0.00000 0.05348 0.05345 -1.86189 D60 2.56410 -0.00059 0.00000 0.02351 0.02357 2.58767 D61 -0.08479 0.00009 0.00000 0.04252 0.04248 -0.04232 D62 1.91510 -0.00058 0.00000 -0.02232 -0.02279 1.89231 D63 -1.20691 -0.00073 0.00000 -0.02038 -0.02077 -1.22768 D64 -0.05488 0.00012 0.00000 -0.00627 -0.00618 -0.06105 D65 3.10630 -0.00003 0.00000 -0.00434 -0.00416 3.10214 D66 -2.69417 0.00072 0.00000 -0.01202 -0.01211 -2.70628 D67 0.46700 0.00058 0.00000 -0.01009 -0.01009 0.45691 D68 -1.81549 0.00024 0.00000 -0.03237 -0.03188 -1.84737 D69 1.29832 0.00047 0.00000 -0.02620 -0.02577 1.27255 D70 0.09587 -0.00023 0.00000 -0.01615 -0.01622 0.07965 D71 -3.07350 0.00000 0.00000 -0.00998 -0.01012 -3.08362 D72 2.78615 -0.00084 0.00000 -0.03438 -0.03439 2.75176 D73 -0.38322 -0.00060 0.00000 -0.02820 -0.02828 -0.41151 D74 -0.13077 0.00014 0.00000 0.07643 0.07636 -0.05441 D75 -2.32366 -0.00023 0.00000 0.07521 0.07532 -2.24834 D76 1.92122 -0.00008 0.00000 0.08214 0.08207 2.00329 D77 2.05289 0.00067 0.00000 0.08513 0.08497 2.13786 D78 -0.14000 0.00030 0.00000 0.08391 0.08393 -0.05607 D79 -2.17831 0.00045 0.00000 0.09084 0.09068 -2.08763 D80 -2.20793 0.00055 0.00000 0.08773 0.08769 -2.12025 D81 1.88236 0.00018 0.00000 0.08651 0.08665 1.96901 D82 -0.15595 0.00033 0.00000 0.09344 0.09340 -0.06255 D83 0.11630 -0.00022 0.00000 -0.00395 -0.00410 0.11220 D84 -3.04282 -0.00009 0.00000 -0.00565 -0.00588 -3.04870 D85 -0.13119 0.00022 0.00000 0.01197 0.01216 -0.11903 D86 3.03508 0.00002 0.00000 0.00655 0.00678 3.04186 Item Value Threshold Converged? Maximum Force 0.006757 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.189620 0.001800 NO RMS Displacement 0.045044 0.001200 NO Predicted change in Energy=-6.253064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728409 2.406525 0.693693 2 6 0 0.706948 2.407310 -0.709637 3 6 0 -0.086050 1.505621 1.370303 4 6 0 -0.120345 1.499676 -1.363235 5 6 0 1.053350 -0.351762 0.704027 6 6 0 1.085401 -0.343848 -0.694377 7 6 0 -1.459380 1.135570 -0.757402 8 1 0 -0.030591 1.365330 -2.439182 9 6 0 -1.451320 1.180692 0.799738 10 1 0 -1.804529 0.168256 -1.131900 11 1 0 -2.184514 1.867836 -1.136225 12 1 0 -1.845550 0.256971 1.232191 13 1 0 -2.124978 1.977731 1.140986 14 1 0 0.027217 1.381901 2.445739 15 6 0 0.096506 -1.405508 1.112954 16 1 0 1.871928 -0.102379 1.363463 17 6 0 0.163936 -1.399320 -1.164177 18 1 0 1.920003 -0.052842 -1.314945 19 8 0 -0.477697 -1.944360 -0.043692 20 1 0 1.526909 2.925102 1.219668 21 1 0 1.485464 2.930960 -1.259887 22 8 0 -0.083473 -1.782816 -2.276181 23 8 0 -0.218981 -1.787934 2.208079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403495 0.000000 3 C 1.390242 2.401675 0.000000 4 C 2.402855 1.391188 2.733760 0.000000 5 C 2.777380 3.119442 2.278602 3.013130 0.000000 6 C 3.101408 2.777108 3.009275 2.302124 1.398793 7 C 2.916748 2.512485 2.559317 1.514140 3.265232 8 H 3.387488 2.149654 3.812471 1.088010 3.742070 9 C 2.503024 2.905327 1.514954 2.559628 2.937847 10 H 3.841668 3.391045 3.317037 2.159322 3.436352 11 H 3.481940 2.972131 3.288987 2.108997 4.335539 12 H 3.396443 3.861334 2.161953 3.355128 3.008842 13 H 2.919889 3.410154 2.105398 3.243179 3.964749 14 H 2.147368 3.386724 1.088438 3.813650 2.663099 15 C 3.886731 4.269902 2.928178 3.823432 1.480930 16 H 2.837398 3.457378 2.533651 3.737729 1.080333 17 C 4.272560 3.871938 3.863259 2.919695 2.319185 18 H 3.391609 2.808959 3.696432 2.564306 2.217360 19 O 4.574782 4.558937 3.749019 3.705439 2.332286 20 H 1.087738 2.159320 2.153893 3.378857 3.350818 21 H 2.159778 1.087691 3.379223 2.153574 3.849668 22 O 5.199027 4.542684 4.910262 3.407283 3.495986 23 O 4.558991 5.193311 3.401035 4.855140 2.437948 6 7 8 9 10 6 C 0.000000 7 C 2.944241 0.000000 8 H 2.685344 2.218695 0.000000 9 C 3.315351 1.557814 3.541632 0.000000 10 H 2.967385 1.093194 2.507754 2.209300 0.000000 11 H 3.972294 1.097971 2.567020 2.181213 1.741545 12 H 3.558528 2.208970 4.242819 1.093478 2.366111 13 H 4.366328 2.180856 4.192743 1.097969 2.922823 14 H 3.736079 3.539881 4.885291 2.221683 4.198538 15 C 2.317646 3.517967 4.506813 3.030232 3.336171 16 H 2.216222 4.138623 4.498206 3.606665 4.451563 17 C 1.477779 3.037481 3.050699 3.622496 2.516583 18 H 1.079976 3.625383 2.660816 4.166450 3.735576 19 O 2.329873 3.310446 4.110028 3.380128 2.721732 20 H 3.813729 4.003642 4.271519 3.476946 4.922251 21 H 3.347270 3.485401 2.477975 3.991265 4.298020 22 O 2.437006 3.566060 3.152806 4.484937 2.842199 23 O 3.494431 4.345059 5.619216 3.509248 4.182833 11 12 13 14 15 11 H 0.000000 12 H 2.884299 0.000000 13 H 2.280638 1.745684 0.000000 14 H 4.237730 2.499084 2.586375 0.000000 15 C 4.580026 2.559226 4.047478 3.090431 0.000000 16 H 5.156056 3.737112 4.511276 2.603337 2.216534 17 C 4.023718 3.538915 4.685870 4.559098 2.278138 18 H 4.535196 4.556674 5.149436 4.447906 3.324085 19 O 4.317371 2.888730 4.415857 4.185238 1.399250 20 H 4.521361 4.300297 3.773590 2.476650 4.561976 21 H 3.822861 4.945334 4.439385 4.272907 5.134641 22 O 4.363614 4.424288 5.475991 5.685438 3.414819 23 O 5.330323 2.789215 4.353360 3.188251 1.202115 16 17 18 19 20 16 H 0.000000 17 C 3.314854 0.000000 18 H 2.679297 2.217995 0.000000 19 O 3.300563 1.401517 3.308004 0.000000 20 H 3.050468 5.122600 3.930259 5.415365 0.000000 21 H 4.028954 4.528457 3.015780 5.394616 2.479909 22 O 4.460322 1.202012 2.816150 2.272777 6.081018 23 O 2.815381 3.416103 4.471855 2.271976 5.122284 21 22 23 21 H 0.000000 22 O 5.070907 0.000000 23 O 6.099171 4.486310 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350656 0.612044 -0.736038 2 6 0 -2.311378 -0.789235 -0.667679 3 6 0 -1.453230 1.340515 0.036443 4 6 0 -1.369399 -1.389075 0.161942 5 6 0 0.399243 0.687341 -1.118430 6 6 0 0.430196 -0.711031 -1.103558 7 6 0 -0.996037 -0.728278 1.472121 8 1 0 -1.206525 -2.463339 0.105422 9 6 0 -1.085273 0.825853 1.412967 10 1 0 -0.011869 -1.064028 1.809403 11 1 0 -1.702769 -1.102274 2.224581 12 1 0 -0.166490 1.296748 1.773230 13 1 0 -1.878100 1.167704 2.091273 14 1 0 -1.362207 2.414481 -0.115249 15 6 0 1.459809 1.157438 -0.197907 16 1 0 0.115132 1.311452 -1.953226 17 6 0 1.516602 -1.119975 -0.189056 18 1 0 0.140321 -1.367390 -1.910723 19 8 0 2.042409 0.036265 0.403300 20 1 0 -2.899633 1.096085 -1.540714 21 1 0 -2.834630 -1.379849 -1.416314 22 8 0 1.936190 -2.211936 0.087350 23 8 0 1.817338 2.272775 0.072785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1962449 0.8564353 0.6597864 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9709875741 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 -0.015703 0.004233 0.015903 Ang= -2.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679239478 A.U. after 13 cycles NFock= 13 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 0.000887109 0.000831845 -0.000558644 2 6 -0.000045345 0.000197804 -0.000065423 3 6 -0.000775093 -0.000829998 0.001314927 4 6 0.000069219 -0.000357211 -0.000415809 5 6 0.000259001 0.000071077 -0.000598951 6 6 -0.000066283 0.000149708 0.000751060 7 6 -0.000003035 0.000123994 0.000029892 8 1 0.000093926 0.000175542 0.000347763 9 6 0.000040183 -0.000016519 0.000070268 10 1 -0.000186563 -0.000106624 -0.000143843 11 1 0.000133719 0.000095837 -0.000013818 12 1 0.000206379 -0.000109049 0.000041844 13 1 -0.000121387 -0.000183838 0.000092494 14 1 -0.000249234 0.000047617 -0.000657031 15 6 -0.000026728 -0.000000517 -0.000235653 16 1 -0.000080494 0.000235712 -0.000065871 17 6 -0.000158446 -0.000133448 0.000380072 18 1 0.000016307 -0.000221200 -0.000092349 19 8 -0.000169214 0.000242327 -0.000092177 20 1 0.000037528 0.000009913 -0.000054521 21 1 0.000043977 -0.000101333 0.000005052 22 8 -0.000015036 0.000013932 -0.000162867 23 8 0.000109509 -0.000135571 0.000123588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314927 RMS 0.000332367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001268608 RMS 0.000152172 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 20 23 24 25 27 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02952 0.00089 0.00426 0.00996 0.01300 Eigenvalues --- 0.01398 0.01694 0.01835 0.01957 0.02601 Eigenvalues --- 0.02756 0.02919 0.03039 0.03494 0.03760 Eigenvalues --- 0.03819 0.03941 0.04075 0.04114 0.04377 Eigenvalues --- 0.04549 0.04926 0.05717 0.05838 0.07051 Eigenvalues --- 0.07132 0.07252 0.07816 0.08022 0.08521 Eigenvalues --- 0.10638 0.10716 0.10848 0.11077 0.11664 Eigenvalues --- 0.12370 0.16080 0.16633 0.18668 0.21114 Eigenvalues --- 0.21302 0.22391 0.23688 0.24848 0.26036 Eigenvalues --- 0.27642 0.28471 0.28931 0.28977 0.29056 Eigenvalues --- 0.29380 0.29444 0.29492 0.30529 0.30624 Eigenvalues --- 0.33831 0.34407 0.34833 0.36045 0.37858 Eigenvalues --- 0.74362 0.78425 1.025251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D58 D12 D44 1 0.58650 0.54923 -0.15018 -0.13932 0.13873 D60 D6 D26 D15 D9 1 0.13417 0.13197 -0.12330 -0.12319 0.12084 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.29370 0.03982 -0.00011 -0.02952 2 R2 -0.05473 -0.09402 0.00054 0.00089 3 R3 -0.00261 0.00191 -0.00008 0.00426 4 R4 -0.05513 -0.03874 -0.00015 0.00996 5 R5 -0.00263 0.00007 -0.00001 0.01300 6 R6 -0.28708 0.54923 0.00002 0.01398 7 R7 -0.02588 0.00050 -0.00004 0.01694 8 R8 -0.17034 0.01198 0.00008 0.01835 9 R9 -0.27578 0.58650 0.00003 0.01957 10 R10 -0.02524 -0.01137 -0.00005 0.02601 11 R11 -0.17054 0.01889 0.00000 0.02756 12 R12 0.08298 -0.10386 -0.00009 0.02919 13 R13 -0.01342 -0.00503 -0.00004 0.03039 14 R14 -0.01956 -0.00282 -0.00008 0.03494 15 R15 -0.01500 -0.00709 -0.00009 0.03760 16 R16 -0.01973 -0.00216 0.00011 0.03819 17 R17 0.02493 0.01023 -0.00005 0.03941 18 R18 -0.01320 0.00437 -0.00001 0.04075 19 R19 -0.01018 0.00117 0.00002 0.04114 20 R20 -0.01307 0.00221 -0.00008 0.04377 21 R21 -0.01018 0.00169 0.00002 0.04549 22 R22 -0.09912 0.00043 0.00002 0.04926 23 R23 -0.05001 0.00225 0.00005 0.05717 24 R24 -0.09810 0.00326 0.00010 0.05838 25 R25 -0.05006 0.00248 0.00012 0.07051 26 A1 -0.02140 0.03293 0.00003 0.07132 27 A2 0.00853 -0.01737 0.00002 0.07252 28 A3 -0.00680 -0.01255 -0.00015 0.07816 29 A4 -0.02206 0.02303 -0.00010 0.08022 30 A5 0.00936 -0.01241 -0.00008 0.08521 31 A6 -0.00728 -0.00660 -0.00002 0.10638 32 A7 -0.05576 -0.03179 -0.00013 0.10716 33 A8 0.00942 0.03050 0.00002 0.10848 34 A9 -0.10953 0.02674 -0.00014 0.11077 35 A10 0.00928 -0.07331 -0.00019 0.11664 36 A11 -0.01743 -0.02230 -0.00024 0.12370 37 A12 0.12752 0.00048 -0.00010 0.16080 38 A13 -0.06040 -0.04188 -0.00002 0.16633 39 A14 0.01149 0.02578 -0.00016 0.18668 40 A15 -0.10928 0.02354 0.00015 0.21114 41 A16 0.00720 -0.07783 0.00006 0.21302 42 A17 -0.01712 -0.01580 0.00010 0.22391 43 A18 0.12593 0.00788 0.00006 0.23688 44 A19 0.02877 -0.01064 -0.00013 0.24848 45 A20 -0.05493 -0.06825 -0.00078 0.26036 46 A21 -0.07992 -0.05470 -0.00019 0.27642 47 A22 -0.03459 0.01787 0.00014 0.28471 48 A23 0.06900 0.02567 0.00042 0.28931 49 A24 0.02463 0.02820 0.00002 0.28977 50 A25 0.02447 -0.01880 0.00043 0.29056 51 A26 -0.06405 -0.05599 -0.00073 0.29380 52 A27 -0.07448 -0.05481 -0.00004 0.29444 53 A28 -0.03345 0.01588 -0.00026 0.29492 54 A29 0.06756 0.02382 -0.00013 0.30529 55 A30 0.02489 0.02671 0.00066 0.30624 56 A31 0.02636 0.01471 0.00052 0.33831 57 A32 -0.07538 0.00859 -0.00005 0.34407 58 A33 0.05157 -0.01705 0.00023 0.34833 59 A34 0.05054 0.00408 -0.00011 0.36045 60 A35 -0.04698 -0.01281 -0.00076 0.37858 61 A36 -0.00856 -0.00022 0.00000 0.74362 62 A37 0.02474 0.02289 0.00016 0.78425 63 A38 -0.07565 0.00433 -0.00005 1.02525 64 A39 0.05177 -0.01760 0.000001000.00000 65 A40 0.05187 -0.00060 0.000001000.00000 66 A41 -0.04763 -0.01185 0.000001000.00000 67 A42 -0.00742 -0.00009 0.000001000.00000 68 A43 0.01183 -0.00823 0.000001000.00000 69 A44 -0.19917 0.00926 0.000001000.00000 70 A45 0.18477 -0.00098 0.000001000.00000 71 A46 0.01104 -0.00697 0.000001000.00000 72 A47 -0.19809 0.00967 0.000001000.00000 73 A48 0.18447 -0.00275 0.000001000.00000 74 A49 0.03469 -0.01312 0.000001000.00000 75 D1 -0.00269 0.00270 0.000001000.00000 76 D2 0.08669 -0.01419 0.000001000.00000 77 D3 -0.09144 0.01440 0.000001000.00000 78 D4 -0.00206 -0.00248 0.000001000.00000 79 D5 0.01202 0.03476 0.000001000.00000 80 D6 0.03205 0.13197 0.000001000.00000 81 D7 -0.06648 -0.00454 0.000001000.00000 82 D8 0.09911 0.02363 0.000001000.00000 83 D9 0.11914 0.12084 0.000001000.00000 84 D10 0.02061 -0.01567 0.000001000.00000 85 D11 -0.01040 -0.02849 0.000001000.00000 86 D12 -0.03590 -0.13932 0.000001000.00000 87 D13 0.06767 0.01043 0.000001000.00000 88 D14 -0.09776 -0.01236 0.000001000.00000 89 D15 -0.12326 -0.12319 0.000001000.00000 90 D16 -0.01968 0.02657 0.000001000.00000 91 D17 -0.03064 0.00725 0.000001000.00000 92 D18 0.02055 0.01896 0.000001000.00000 93 D19 0.01876 0.00971 0.000001000.00000 94 D20 -0.03292 0.01565 0.000001000.00000 95 D21 0.01827 0.02736 0.000001000.00000 96 D22 0.01648 0.01810 0.000001000.00000 97 D23 0.09814 -0.00871 0.000001000.00000 98 D24 0.14934 0.00300 0.000001000.00000 99 D25 0.14755 -0.00626 0.000001000.00000 100 D26 -0.00629 -0.12330 0.000001000.00000 101 D27 0.02186 -0.10280 0.000001000.00000 102 D28 0.00436 -0.11048 0.000001000.00000 103 D29 0.05113 -0.05068 0.000001000.00000 104 D30 0.07928 -0.03018 0.000001000.00000 105 D31 0.06178 -0.03786 0.000001000.00000 106 D32 0.02814 0.01524 0.000001000.00000 107 D33 0.05629 0.03574 0.000001000.00000 108 D34 0.03879 0.02806 0.000001000.00000 109 D35 0.04846 -0.01486 0.000001000.00000 110 D36 -0.00491 -0.02406 0.000001000.00000 111 D37 -0.00121 -0.01380 0.000001000.00000 112 D38 0.04904 -0.01780 0.000001000.00000 113 D39 -0.00433 -0.02701 0.000001000.00000 114 D40 -0.00062 -0.01675 0.000001000.00000 115 D41 -0.07967 -0.00252 0.000001000.00000 116 D42 -0.13304 -0.01172 0.000001000.00000 117 D43 -0.12934 -0.00146 0.000001000.00000 118 D44 0.02670 0.13873 0.000001000.00000 119 D45 -0.00107 0.11499 0.000001000.00000 120 D46 0.01810 0.12034 0.000001000.00000 121 D47 -0.03721 0.04885 0.000001000.00000 122 D48 -0.06497 0.02512 0.000001000.00000 123 D49 -0.04581 0.03047 0.000001000.00000 124 D50 -0.01749 -0.00923 0.000001000.00000 125 D51 -0.04525 -0.03297 0.000001000.00000 126 D52 -0.02609 -0.02762 0.000001000.00000 127 D53 -0.01320 0.00099 0.000001000.00000 128 D54 0.06158 0.06501 0.000001000.00000 129 D55 -0.05905 -0.07627 0.000001000.00000 130 D56 -0.07772 -0.07292 0.000001000.00000 131 D57 -0.00294 -0.00890 0.000001000.00000 132 D58 -0.12358 -0.15018 0.000001000.00000 133 D59 0.03474 0.07014 0.000001000.00000 134 D60 0.10952 0.13417 0.000001000.00000 135 D61 -0.01112 -0.00711 0.000001000.00000 136 D62 -0.04543 -0.00148 0.000001000.00000 137 D63 0.09157 -0.00369 0.000001000.00000 138 D64 -0.04369 0.03210 0.000001000.00000 139 D65 0.09331 0.02989 0.000001000.00000 140 D66 -0.16469 -0.09810 0.000001000.00000 141 D67 -0.02769 -0.10031 0.000001000.00000 142 D68 0.05689 0.02062 0.000001000.00000 143 D69 -0.08046 0.01746 0.000001000.00000 144 D70 0.04887 -0.01729 0.000001000.00000 145 D71 -0.08848 -0.02044 0.000001000.00000 146 D72 0.17603 0.11163 0.000001000.00000 147 D73 0.03868 0.10847 0.000001000.00000 148 D74 -0.01496 -0.00486 0.000001000.00000 149 D75 0.02538 -0.02829 0.000001000.00000 150 D76 0.03344 -0.02053 0.000001000.00000 151 D77 -0.05474 0.02160 0.000001000.00000 152 D78 -0.01440 -0.00184 0.000001000.00000 153 D79 -0.00634 0.00593 0.000001000.00000 154 D80 -0.06459 0.01585 0.000001000.00000 155 D81 -0.02425 -0.00758 0.000001000.00000 156 D82 -0.01619 0.00018 0.000001000.00000 157 D83 0.07922 -0.04507 0.000001000.00000 158 D84 -0.04871 -0.04293 0.000001000.00000 159 D85 -0.08143 0.03972 0.000001000.00000 160 D86 0.04628 0.04233 0.000001000.00000 RFO step: Lambda0=4.289443239D-07 Lambda=-2.72201423D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04831645 RMS(Int)= 0.00099119 Iteration 2 RMS(Cart)= 0.00125826 RMS(Int)= 0.00024328 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00024328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65222 -0.00003 0.00000 0.00207 0.00238 2.65460 R2 2.62718 0.00127 0.00000 0.01164 0.01178 2.63896 R3 2.05553 0.00000 0.00000 -0.00030 -0.00030 2.05523 R4 2.62896 0.00012 0.00000 0.00113 0.00128 2.63024 R5 2.05544 -0.00002 0.00000 -0.00005 -0.00005 2.05539 R6 4.30593 -0.00012 0.00000 0.03054 0.03048 4.33641 R7 2.86285 -0.00010 0.00000 -0.00135 -0.00140 2.86145 R8 2.05685 -0.00068 0.00000 -0.00732 -0.00732 2.04953 R9 4.35038 -0.00008 0.00000 -0.03202 -0.03204 4.31834 R10 2.86131 0.00011 0.00000 0.00124 0.00116 2.86247 R11 2.05604 -0.00036 0.00000 -0.00370 -0.00370 2.05234 R12 2.64334 -0.00058 0.00000 -0.00604 -0.00618 2.63716 R13 2.79855 0.00006 0.00000 -0.00363 -0.00364 2.79491 R14 2.04153 -0.00004 0.00000 -0.00098 -0.00098 2.04055 R15 2.79260 0.00010 0.00000 0.00511 0.00512 2.79772 R16 2.04086 0.00001 0.00000 0.00015 0.00015 2.04101 R17 2.94384 0.00019 0.00000 0.00224 0.00208 2.94592 R18 2.06584 0.00021 0.00000 0.00206 0.00206 2.06790 R19 2.07486 -0.00002 0.00000 -0.00026 -0.00026 2.07460 R20 2.06637 0.00004 0.00000 0.00026 0.00026 2.06663 R21 2.07486 -0.00003 0.00000 -0.00036 -0.00036 2.07450 R22 2.64420 -0.00008 0.00000 0.00242 0.00240 2.64660 R23 2.27167 0.00013 0.00000 0.00040 0.00040 2.27207 R24 2.64848 -0.00021 0.00000 -0.00517 -0.00517 2.64331 R25 2.27147 0.00015 0.00000 0.00090 0.00090 2.27237 A1 2.06921 -0.00021 0.00000 -0.00111 -0.00141 2.06780 A2 2.08800 0.00004 0.00000 0.00065 0.00078 2.08878 A3 2.09863 0.00016 0.00000 -0.00092 -0.00078 2.09785 A4 2.06973 0.00005 0.00000 0.00016 -0.00013 2.06959 A5 2.08881 -0.00001 0.00000 -0.00150 -0.00137 2.08744 A6 2.09677 -0.00004 0.00000 0.00020 0.00033 2.09710 A7 1.66390 -0.00004 0.00000 -0.01396 -0.01398 1.64992 A8 2.07561 0.00006 0.00000 0.01064 0.01025 2.08586 A9 2.08698 0.00005 0.00000 0.00401 0.00406 2.09104 A10 1.73724 -0.00015 0.00000 -0.01072 -0.01090 1.72635 A11 1.71552 0.00010 0.00000 0.00058 0.00083 1.71635 A12 2.02809 -0.00007 0.00000 -0.00362 -0.00360 2.02450 A13 1.64536 0.00012 0.00000 0.01326 0.01317 1.65852 A14 2.08840 0.00013 0.00000 -0.00862 -0.00897 2.07944 A15 2.08991 -0.00016 0.00000 -0.00451 -0.00443 2.08548 A16 1.72578 -0.00023 0.00000 0.00853 0.00840 1.73418 A17 1.71654 0.00009 0.00000 -0.00110 -0.00087 1.71567 A18 2.02522 0.00003 0.00000 0.00423 0.00428 2.02950 A19 1.87462 0.00015 0.00000 -0.00927 -0.01013 1.86449 A20 1.74790 -0.00018 0.00000 -0.02434 -0.02400 1.72391 A21 1.58303 0.00001 0.00000 0.00467 0.00511 1.58814 A22 1.87013 -0.00001 0.00000 0.00307 0.00292 1.87305 A23 2.20379 -0.00004 0.00000 0.00491 0.00486 2.20866 A24 2.07746 0.00005 0.00000 0.00646 0.00629 2.08375 A25 1.85770 0.00007 0.00000 0.01433 0.01351 1.87122 A26 1.72440 -0.00012 0.00000 0.00641 0.00681 1.73121 A27 1.59283 0.00000 0.00000 -0.00933 -0.00903 1.58380 A28 1.87496 0.00003 0.00000 -0.00324 -0.00322 1.87174 A29 2.20643 0.00000 0.00000 0.00175 0.00179 2.20822 A30 2.08478 -0.00002 0.00000 -0.00380 -0.00387 2.08091 A31 1.96969 0.00009 0.00000 0.00134 0.00028 1.96997 A32 1.93363 -0.00006 0.00000 0.00008 0.00044 1.93407 A33 1.86046 -0.00005 0.00000 -0.00516 -0.00484 1.85562 A34 1.94947 -0.00002 0.00000 -0.00063 -0.00039 1.94908 A35 1.90601 0.00004 0.00000 0.00057 0.00095 1.90696 A36 1.83736 0.00001 0.00000 0.00376 0.00359 1.84096 A37 1.96853 -0.00006 0.00000 0.00241 0.00139 1.96992 A38 1.93600 -0.00007 0.00000 -0.00527 -0.00490 1.93110 A39 1.85478 0.00005 0.00000 0.00598 0.00626 1.86103 A40 1.94871 0.00008 0.00000 0.00161 0.00181 1.95052 A41 1.90553 0.00002 0.00000 0.00051 0.00090 1.90643 A42 1.84326 -0.00003 0.00000 -0.00545 -0.00560 1.83766 A43 1.88694 0.00006 0.00000 -0.00135 -0.00149 1.88545 A44 2.27507 -0.00007 0.00000 0.00171 0.00179 2.27686 A45 2.12098 0.00000 0.00000 -0.00029 -0.00023 2.12075 A46 1.88501 0.00006 0.00000 0.00144 0.00132 1.88633 A47 2.27880 -0.00011 0.00000 -0.00428 -0.00422 2.27458 A48 2.11918 0.00005 0.00000 0.00287 0.00292 2.12210 A49 1.89994 -0.00016 0.00000 -0.00270 -0.00280 1.89714 D1 -0.00866 0.00001 0.00000 0.01329 0.01327 0.00460 D2 -2.89921 0.00006 0.00000 0.01831 0.01834 -2.88087 D3 2.88454 -0.00003 0.00000 0.00699 0.00693 2.89148 D4 -0.00600 0.00002 0.00000 0.01201 0.01200 0.00600 D5 1.18546 -0.00014 0.00000 -0.00597 -0.00626 1.17920 D6 -0.62947 0.00004 0.00000 0.01231 0.01251 -0.61696 D7 2.97760 -0.00004 0.00000 -0.01281 -0.01285 2.96475 D8 -1.70619 -0.00008 0.00000 0.00014 -0.00011 -1.70630 D9 2.76207 0.00010 0.00000 0.01843 0.01865 2.78072 D10 0.08595 0.00002 0.00000 -0.00670 -0.00670 0.07925 D11 -1.17871 0.00012 0.00000 -0.00456 -0.00432 -1.18303 D12 0.61459 -0.00005 0.00000 0.01160 0.01143 0.62601 D13 -2.96150 -0.00003 0.00000 -0.01034 -0.01028 -2.97178 D14 1.71066 0.00007 0.00000 -0.00986 -0.00967 1.70099 D15 -2.77923 -0.00010 0.00000 0.00630 0.00608 -2.77315 D16 -0.07213 -0.00007 0.00000 -0.01564 -0.01562 -0.08776 D17 -0.97715 -0.00004 0.00000 -0.05541 -0.05515 -1.03230 D18 -2.92703 0.00000 0.00000 -0.04588 -0.04578 -2.97280 D19 1.26729 -0.00004 0.00000 -0.05065 -0.05052 1.21677 D20 1.12679 -0.00001 0.00000 -0.05012 -0.05008 1.07672 D21 -0.82308 0.00002 0.00000 -0.04059 -0.04070 -0.86378 D22 -2.91195 -0.00001 0.00000 -0.04536 -0.04544 -2.95739 D23 -3.08844 -0.00010 0.00000 -0.05650 -0.05638 3.13837 D24 1.24487 -0.00006 0.00000 -0.04696 -0.04700 1.19787 D25 -0.84400 -0.00010 0.00000 -0.05174 -0.05174 -0.89574 D26 0.63005 -0.00012 0.00000 -0.06530 -0.06526 0.56479 D27 2.83081 -0.00011 0.00000 -0.06548 -0.06567 2.76514 D28 -1.45723 -0.00015 0.00000 -0.07120 -0.07126 -1.52848 D29 -1.14266 0.00000 0.00000 -0.04548 -0.04504 -1.18771 D30 1.05810 0.00001 0.00000 -0.04566 -0.04546 1.01264 D31 3.05325 -0.00003 0.00000 -0.05138 -0.05104 3.00220 D32 -2.96166 -0.00001 0.00000 -0.03918 -0.03901 -3.00067 D33 -0.76089 0.00000 0.00000 -0.03935 -0.03942 -0.80032 D34 1.23425 -0.00004 0.00000 -0.04507 -0.04501 1.18924 D35 1.05296 0.00004 0.00000 -0.05328 -0.05348 0.99948 D36 2.99380 0.00005 0.00000 -0.05034 -0.05045 2.94335 D37 -1.19378 0.00002 0.00000 -0.05526 -0.05538 -1.24916 D38 -1.05752 -0.00008 0.00000 -0.04897 -0.04894 -1.10646 D39 0.88332 -0.00006 0.00000 -0.04603 -0.04591 0.83741 D40 2.97892 -0.00010 0.00000 -0.05095 -0.05083 2.92808 D41 -3.11983 -0.00007 0.00000 -0.05523 -0.05531 3.10804 D42 -1.17899 -0.00006 0.00000 -0.05229 -0.05227 -1.23127 D43 0.91661 -0.00010 0.00000 -0.05721 -0.05720 0.85941 D44 -0.54741 -0.00009 0.00000 -0.06510 -0.06511 -0.61252 D45 -2.74820 -0.00008 0.00000 -0.06537 -0.06515 -2.81335 D46 1.54484 -0.00003 0.00000 -0.06701 -0.06695 1.47790 D47 1.20003 -0.00006 0.00000 -0.04653 -0.04693 1.15309 D48 -1.00076 -0.00005 0.00000 -0.04680 -0.04698 -1.04774 D49 -2.99091 0.00001 0.00000 -0.04844 -0.04877 -3.03968 D50 3.01311 -0.00007 0.00000 -0.04198 -0.04211 2.97099 D51 0.81232 -0.00006 0.00000 -0.04225 -0.04216 0.77016 D52 -1.17783 0.00000 0.00000 -0.04389 -0.04395 -1.22178 D53 -0.04260 0.00013 0.00000 0.06193 0.06198 0.01938 D54 -1.87622 0.00022 0.00000 0.05022 0.05013 -1.82609 D55 1.77698 0.00019 0.00000 0.06230 0.06212 1.83910 D56 1.82241 -0.00002 0.00000 0.03189 0.03203 1.85445 D57 -0.01121 0.00007 0.00000 0.02018 0.02018 0.00897 D58 -2.64120 0.00005 0.00000 0.03226 0.03218 -2.60902 D59 -1.86189 0.00001 0.00000 0.06092 0.06117 -1.80072 D60 2.58767 0.00010 0.00000 0.04921 0.04932 2.63699 D61 -0.04232 0.00008 0.00000 0.06129 0.06131 0.01900 D62 1.89231 -0.00004 0.00000 -0.04954 -0.05013 1.84217 D63 -1.22768 -0.00001 0.00000 -0.05338 -0.05389 -1.28157 D64 -0.06105 -0.00012 0.00000 -0.03052 -0.03042 -0.09147 D65 3.10214 -0.00010 0.00000 -0.03436 -0.03417 3.06797 D66 -2.70628 -0.00012 0.00000 -0.05659 -0.05666 -2.76294 D67 0.45691 -0.00009 0.00000 -0.06044 -0.06041 0.39650 D68 -1.84737 -0.00003 0.00000 -0.02015 -0.01951 -1.86688 D69 1.27255 -0.00006 0.00000 -0.01901 -0.01849 1.25406 D70 0.07965 0.00002 0.00000 -0.00299 -0.00307 0.07657 D71 -3.08362 -0.00002 0.00000 -0.00185 -0.00205 -3.08567 D72 2.75176 0.00004 0.00000 -0.01215 -0.01208 2.73968 D73 -0.41151 0.00000 0.00000 -0.01102 -0.01106 -0.42256 D74 -0.05441 0.00006 0.00000 0.08517 0.08518 0.03077 D75 -2.24834 0.00013 0.00000 0.08904 0.08921 -2.15912 D76 2.00329 0.00010 0.00000 0.09446 0.09446 2.09774 D77 2.13786 0.00003 0.00000 0.08584 0.08568 2.22354 D78 -0.05607 0.00010 0.00000 0.08971 0.08971 0.03364 D79 -2.08763 0.00007 0.00000 0.09512 0.09495 -1.99268 D80 -2.12025 0.00005 0.00000 0.09041 0.09043 -2.02981 D81 1.96901 0.00012 0.00000 0.09428 0.09446 2.06348 D82 -0.06255 0.00009 0.00000 0.09970 0.09971 0.03716 D83 0.11220 0.00012 0.00000 0.02872 0.02848 0.14068 D84 -3.04870 0.00010 0.00000 0.03219 0.03186 -3.01685 D85 -0.11903 -0.00008 0.00000 -0.01636 -0.01614 -0.13517 D86 3.04186 -0.00004 0.00000 -0.01727 -0.01696 3.02490 Item Value Threshold Converged? Maximum Force 0.001269 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.199409 0.001800 NO RMS Displacement 0.048293 0.001200 NO Predicted change in Energy=-1.657283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714613 2.410673 0.703865 2 6 0 0.723346 2.407599 -0.700859 3 6 0 -0.111026 1.500018 1.366571 4 6 0 -0.094675 1.501705 -1.369800 5 6 0 1.078970 -0.344275 0.697034 6 6 0 1.065312 -0.349152 -0.698415 7 6 0 -1.452624 1.165565 -0.788881 8 1 0 0.014238 1.374311 -2.442840 9 6 0 -1.455585 1.140981 0.769836 10 1 0 -1.834259 0.229785 -1.208561 11 1 0 -2.140156 1.946081 -1.140065 12 1 0 -1.806433 0.181239 1.159447 13 1 0 -2.172904 1.884090 1.141807 14 1 0 -0.016228 1.367637 2.438845 15 6 0 0.141290 -1.394458 1.150159 16 1 0 1.906805 -0.063582 1.330990 17 6 0 0.108288 -1.395382 -1.124267 18 1 0 1.886156 -0.088462 -1.350166 19 8 0 -0.499882 -1.919532 0.021152 20 1 0 1.500138 2.931972 1.246108 21 1 0 1.519328 2.922235 -1.234317 22 8 0 -0.182592 -1.782390 -2.224991 23 8 0 -0.113459 -1.787944 2.257345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404755 0.000000 3 C 1.396478 2.407104 0.000000 4 C 2.404424 1.391864 2.736420 0.000000 5 C 2.778946 3.106990 2.294730 3.009466 0.000000 6 C 3.115447 2.777881 3.011207 2.285169 1.395524 7 C 2.911271 2.507039 2.560804 1.514755 3.300989 8 H 3.386196 2.145930 3.813542 1.086051 3.734434 9 C 2.515199 2.918049 1.514213 2.561296 2.938581 10 H 3.861398 3.397349 3.348781 2.161002 3.528136 11 H 3.430106 2.933521 3.255697 2.105763 4.356998 12 H 3.396115 3.849311 2.157888 3.327286 2.969098 13 H 2.967631 3.472427 2.109353 3.282289 3.967130 14 H 2.152257 3.389135 1.084566 3.811811 2.676567 15 C 3.873873 4.268571 2.913500 3.846249 1.479003 16 H 2.817187 3.411117 2.552988 3.708141 1.079814 17 C 4.265648 3.875595 3.825665 2.914548 2.316071 18 H 3.440528 2.829143 3.727286 2.540219 2.215404 19 O 4.548820 4.554300 3.695224 3.715346 2.330456 20 H 1.087580 2.160800 2.158901 3.381134 3.348531 21 H 2.160049 1.087664 3.383101 2.154360 3.820225 22 O 5.192779 4.549694 4.866070 3.394755 3.492555 23 O 4.552734 5.201327 3.406490 4.896766 2.437342 6 7 8 9 10 6 C 0.000000 7 C 2.939822 0.000000 8 H 2.667977 2.220549 0.000000 9 C 3.275848 1.558913 3.540636 0.000000 10 H 3.000489 1.094286 2.500065 2.210821 0.000000 11 H 3.967136 1.097832 2.581774 2.182783 1.744688 12 H 3.461197 2.211348 4.208887 1.093615 2.368669 13 H 4.342790 2.182347 4.230030 1.097779 2.894069 14 H 3.736241 3.538684 4.881785 2.215562 4.231255 15 C 2.315968 3.585269 4.537826 3.020447 3.479155 16 H 2.215433 4.158175 4.459948 3.615457 4.531109 17 C 1.480487 3.017844 3.068987 3.530788 2.534120 18 H 1.080057 3.610413 2.614904 4.144053 3.736687 19 O 2.331031 3.328918 4.145477 3.292512 2.812884 20 H 3.838752 3.997521 4.271129 3.488665 4.944231 21 H 3.345936 3.480919 2.474245 4.004947 4.300755 22 O 2.437595 3.516509 3.170326 4.374425 2.794635 23 O 3.492298 4.449278 5.666384 3.548604 4.364046 11 12 13 14 15 11 H 0.000000 12 H 2.917840 0.000000 13 H 2.282948 1.741928 0.000000 14 H 4.201697 2.499846 2.569101 0.000000 15 C 4.648582 2.505300 4.013033 3.051997 0.000000 16 H 5.150023 3.725251 4.524736 2.640792 2.218327 17 C 4.027545 3.371534 4.592806 4.510603 2.274665 18 H 4.516049 4.472819 5.155275 4.482845 3.316897 19 O 4.356820 2.723239 4.303767 4.109092 1.400522 20 H 4.462907 4.302028 3.821017 2.483774 4.535820 21 H 3.788612 4.929893 4.511794 4.273971 5.120405 22 O 4.348634 4.236404 5.360946 5.630427 3.412774 23 O 5.439930 2.819437 4.355407 3.162291 1.202327 16 17 18 19 20 16 H 0.000000 17 C 3.322144 0.000000 18 H 2.681351 2.218081 0.000000 19 O 3.309436 1.398781 3.305527 0.000000 20 H 3.024223 5.126589 4.001584 5.388663 0.000000 21 H 3.955507 4.543672 3.035174 5.394081 2.480519 22 O 4.468208 1.202489 2.813260 2.272584 6.091414 23 O 2.813010 3.411536 4.461035 2.273148 5.089587 21 22 23 21 H 0.000000 22 O 5.100143 0.000000 23 O 6.086336 4.482873 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323942 0.749534 -0.681764 2 6 0 -2.344199 -0.654701 -0.714192 3 6 0 -1.383450 1.383227 0.133134 4 6 0 -1.430566 -1.352078 0.070809 5 6 0 0.421251 0.704720 -1.111241 6 6 0 0.403472 -0.690656 -1.121173 7 6 0 -1.053259 -0.800077 1.430006 8 1 0 -1.323436 -2.424993 -0.059118 9 6 0 -1.002956 0.757762 1.458599 10 1 0 -0.115850 -1.241237 1.782290 11 1 0 -1.823167 -1.150452 2.129802 12 1 0 -0.028992 1.125815 1.793153 13 1 0 -1.722870 1.129228 2.199447 14 1 0 -1.235687 2.454708 0.053279 15 6 0 1.500382 1.124722 -0.191173 16 1 0 0.131759 1.357249 -1.921426 17 6 0 1.464634 -1.149656 -0.196459 18 1 0 0.112973 -1.323919 -1.946467 19 8 0 2.021642 -0.023435 0.418323 20 1 0 -2.854462 1.313512 -1.445510 21 1 0 -2.886012 -1.166053 -1.506638 22 8 0 1.840163 -2.261295 0.066633 23 8 0 1.917889 2.220900 0.072783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959611 0.8594513 0.6620503 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.5433227686 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.69D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999650 -0.018438 -0.001095 0.018927 Ang= -3.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679221084 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 -0.002771997 -0.002825109 0.000820757 2 6 0.000099833 -0.000586698 0.001282620 3 6 0.002205205 0.002996107 -0.004111514 4 6 0.000113129 0.000789048 0.001234128 5 6 -0.000416997 -0.000085912 0.001807984 6 6 -0.000546731 -0.000051529 -0.001982086 7 6 -0.000099669 -0.000507124 -0.000222359 8 1 -0.000190221 -0.000261130 -0.000938274 9 6 0.000054137 0.000036026 -0.000238918 10 1 0.000194748 0.000412676 0.000272701 11 1 -0.000143904 -0.000002433 0.000102749 12 1 -0.000276549 0.000174323 -0.000203483 13 1 0.000096833 0.000245992 -0.000026689 14 1 0.000496074 0.000032295 0.001939266 15 6 0.000423852 -0.000094077 0.000854998 16 1 0.000285824 -0.000389411 0.000005897 17 6 0.000459771 0.000231837 -0.001132755 18 1 0.000159935 -0.000107932 0.000107908 19 8 0.000415481 -0.000702733 0.000214931 20 1 -0.000081685 -0.000029322 0.000123165 21 1 -0.000075908 0.000227984 0.000004718 22 8 -0.000111028 0.000125037 0.000512504 23 8 -0.000290130 0.000372084 -0.000428248 ------------------------------------------------------------------- Cartesian Forces: Max 0.004111514 RMS 0.001000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004052795 RMS 0.000454733 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 20 22 23 25 26 27 28 30 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03189 0.00158 0.00386 0.00986 0.01315 Eigenvalues --- 0.01404 0.01682 0.01828 0.01968 0.02621 Eigenvalues --- 0.02752 0.02916 0.03066 0.03492 0.03765 Eigenvalues --- 0.03815 0.03926 0.04075 0.04119 0.04372 Eigenvalues --- 0.04535 0.04943 0.05709 0.05828 0.07060 Eigenvalues --- 0.07130 0.07245 0.07804 0.08023 0.08542 Eigenvalues --- 0.10607 0.10717 0.10841 0.11078 0.11608 Eigenvalues --- 0.12361 0.16064 0.16702 0.18685 0.21125 Eigenvalues --- 0.21282 0.22384 0.23698 0.24849 0.26206 Eigenvalues --- 0.27647 0.28474 0.28949 0.28977 0.29116 Eigenvalues --- 0.29445 0.29476 0.29688 0.30534 0.30792 Eigenvalues --- 0.34017 0.34503 0.34886 0.36603 0.38048 Eigenvalues --- 0.74360 0.78454 1.025921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D58 D60 D12 1 0.57198 0.55205 -0.15252 0.14562 -0.13217 D44 D6 D67 D26 D15 1 0.12971 0.12919 -0.12790 -0.12460 -0.12448 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.29312 0.04190 0.00044 -0.03189 2 R2 -0.05165 -0.11257 -0.00027 0.00158 3 R3 -0.00265 0.00214 -0.00007 0.00386 4 R4 -0.05352 -0.04517 0.00045 0.00986 5 R5 -0.00261 0.00029 -0.00021 0.01315 6 R6 -0.28234 0.55205 0.00006 0.01404 7 R7 -0.02538 -0.00142 0.00001 0.01682 8 R8 -0.17154 0.02447 -0.00009 0.01828 9 R9 -0.28684 0.57198 -0.00018 0.01968 10 R10 -0.02561 -0.00902 0.00015 0.02621 11 R11 -0.17084 0.02364 0.00015 0.02752 12 R12 0.08237 -0.09503 0.00022 0.02916 13 R13 -0.01420 -0.00652 0.00028 0.03066 14 R14 -0.01955 -0.00219 0.00020 0.03492 15 R15 -0.01338 -0.00812 0.00026 0.03765 16 R16 -0.01943 -0.00186 -0.00027 0.03815 17 R17 0.02506 0.00900 0.00002 0.03926 18 R18 -0.01251 0.00256 0.00009 0.04075 19 R19 -0.01011 0.00140 -0.00015 0.04119 20 R20 -0.01283 0.00145 0.00019 0.04372 21 R21 -0.01014 0.00208 -0.00005 0.04535 22 R22 -0.09843 0.00244 -0.00001 0.04943 23 R23 -0.04968 0.00222 -0.00019 0.05709 24 R24 -0.09916 0.00495 -0.00027 0.05828 25 R25 -0.04960 0.00226 -0.00028 0.07060 26 A1 -0.02236 0.03660 -0.00006 0.07130 27 A2 0.00926 -0.02011 -0.00002 0.07245 28 A3 -0.00721 -0.01467 0.00047 0.07804 29 A4 -0.02169 0.01908 0.00028 0.08023 30 A5 0.00859 -0.01280 0.00031 0.08542 31 A6 -0.00741 -0.00408 0.00011 0.10607 32 A7 -0.05862 -0.03118 0.00035 0.10717 33 A8 0.01075 0.03071 -0.00009 0.10841 34 A9 -0.10880 0.02214 0.00044 0.11078 35 A10 0.00765 -0.07041 0.00042 0.11608 36 A11 -0.01638 -0.02762 0.00050 0.12361 37 A12 0.12543 0.00231 0.00002 0.16064 38 A13 -0.05652 -0.04398 0.00018 0.16702 39 A14 0.00976 0.02433 0.00044 0.18685 40 A15 -0.10996 0.02823 -0.00043 0.21125 41 A16 0.00913 -0.06638 -0.00018 0.21282 42 A17 -0.01695 -0.02104 -0.00013 0.22384 43 A18 0.12714 0.00592 -0.00007 0.23698 44 A19 0.02634 -0.01473 0.00022 0.24849 45 A20 -0.06261 -0.06126 0.00195 0.26206 46 A21 -0.07562 -0.06305 0.00035 0.27647 47 A22 -0.03417 0.01568 0.00025 0.28474 48 A23 0.06805 0.02867 -0.00059 0.28949 49 A24 0.02426 0.02716 -0.00010 0.28977 50 A25 0.02801 -0.01866 -0.00075 0.29116 51 A26 -0.05933 -0.06244 0.00006 0.29445 52 A27 -0.07799 -0.05483 -0.00040 0.29476 53 A28 -0.03454 0.01706 0.00250 0.29688 54 A29 0.06878 0.02588 0.00019 0.30534 55 A30 0.02394 0.02789 -0.00246 0.30792 56 A31 0.02536 0.01602 -0.00180 0.34017 57 A32 -0.07586 0.00955 0.00014 0.34503 58 A33 0.05153 -0.01905 -0.00099 0.34886 59 A34 0.05139 0.00608 0.00054 0.36603 60 A35 -0.04704 -0.01573 0.00269 0.38048 61 A36 -0.00780 0.00004 -0.00002 0.74360 62 A37 0.02598 0.01827 -0.00055 0.78454 63 A38 -0.07604 0.00798 -0.00088 1.02592 64 A39 0.05202 -0.01720 0.000001000.00000 65 A40 0.05094 0.00114 0.000001000.00000 66 A41 -0.04690 -0.01198 0.000001000.00000 67 A42 -0.00836 -0.00101 0.000001000.00000 68 A43 0.01083 -0.00780 0.000001000.00000 69 A44 -0.19754 0.01061 0.000001000.00000 70 A45 0.18462 -0.00267 0.000001000.00000 71 A46 0.01128 -0.00898 0.000001000.00000 72 A47 -0.19832 0.01260 0.000001000.00000 73 A48 0.18460 -0.00365 0.000001000.00000 74 A49 0.03330 -0.01169 0.000001000.00000 75 D1 0.00137 0.00231 0.000001000.00000 76 D2 0.09115 -0.00663 0.000001000.00000 77 D3 -0.08799 0.00815 0.000001000.00000 78 D4 0.00179 -0.00078 0.000001000.00000 79 D5 0.01017 0.03475 0.000001000.00000 80 D6 0.03407 0.12919 0.000001000.00000 81 D7 -0.06682 -0.01184 0.000001000.00000 82 D8 0.09755 0.02963 0.000001000.00000 83 D9 0.12145 0.12408 0.000001000.00000 84 D10 0.02056 -0.01695 0.000001000.00000 85 D11 -0.01096 -0.03403 0.000001000.00000 86 D12 -0.03174 -0.13217 0.000001000.00000 87 D13 0.06636 0.01081 0.000001000.00000 88 D14 -0.09886 -0.02633 0.000001000.00000 89 D15 -0.11963 -0.12448 0.000001000.00000 90 D16 -0.02154 0.01851 0.000001000.00000 91 D17 -0.04356 0.00899 0.000001000.00000 92 D18 0.01002 0.01972 0.000001000.00000 93 D19 0.00638 0.01061 0.000001000.00000 94 D20 -0.04455 0.02034 0.000001000.00000 95 D21 0.00903 0.03106 0.000001000.00000 96 D22 0.00538 0.02195 0.000001000.00000 97 D23 0.08394 -0.00193 0.000001000.00000 98 D24 0.13752 0.00879 0.000001000.00000 99 D25 0.13388 -0.00032 0.000001000.00000 100 D26 -0.02123 -0.12460 0.000001000.00000 101 D27 0.00619 -0.10260 0.000001000.00000 102 D28 -0.01289 -0.10922 0.000001000.00000 103 D29 0.04042 -0.05339 0.000001000.00000 104 D30 0.06785 -0.03139 0.000001000.00000 105 D31 0.04877 -0.03801 0.000001000.00000 106 D32 0.01971 0.01574 0.000001000.00000 107 D33 0.04714 0.03775 0.000001000.00000 108 D34 0.02806 0.03112 0.000001000.00000 109 D35 0.03594 -0.01069 0.000001000.00000 110 D36 -0.01686 -0.02237 0.000001000.00000 111 D37 -0.01398 -0.01130 0.000001000.00000 112 D38 0.03781 -0.01183 0.000001000.00000 113 D39 -0.01499 -0.02350 0.000001000.00000 114 D40 -0.01211 -0.01244 0.000001000.00000 115 D41 -0.09290 0.00457 0.000001000.00000 116 D42 -0.14570 -0.00711 0.000001000.00000 117 D43 -0.14281 0.00396 0.000001000.00000 118 D44 0.00961 0.12971 0.000001000.00000 119 D45 -0.01811 0.10149 0.000001000.00000 120 D46 0.00010 0.10719 0.000001000.00000 121 D47 -0.04878 0.04477 0.000001000.00000 122 D48 -0.07650 0.01655 0.000001000.00000 123 D49 -0.05829 0.02225 0.000001000.00000 124 D50 -0.02584 -0.01431 0.000001000.00000 125 D51 -0.05356 -0.04253 0.000001000.00000 126 D52 -0.03535 -0.03683 0.000001000.00000 127 D53 0.00597 -0.00788 0.000001000.00000 128 D54 0.07533 0.06298 0.000001000.00000 129 D55 -0.04030 -0.08415 0.000001000.00000 130 D56 -0.06710 -0.07625 0.000001000.00000 131 D57 0.00226 -0.00539 0.000001000.00000 132 D58 -0.11337 -0.15252 0.000001000.00000 133 D59 0.05119 0.07476 0.000001000.00000 134 D60 0.12055 0.14562 0.000001000.00000 135 D61 0.00491 -0.00151 0.000001000.00000 136 D62 -0.05677 -0.01552 0.000001000.00000 137 D63 0.07902 -0.02441 0.000001000.00000 138 D64 -0.05111 0.02004 0.000001000.00000 139 D65 0.08468 0.01116 0.000001000.00000 140 D66 -0.17635 -0.11901 0.000001000.00000 141 D67 -0.04056 -0.12790 0.000001000.00000 142 D68 0.05034 0.02896 0.000001000.00000 143 D69 -0.08565 0.02734 0.000001000.00000 144 D70 0.04710 -0.01106 0.000001000.00000 145 D71 -0.08889 -0.01268 0.000001000.00000 146 D72 0.17045 0.12296 0.000001000.00000 147 D73 0.03447 0.12135 0.000001000.00000 148 D74 0.00836 0.00249 0.000001000.00000 149 D75 0.04905 -0.02358 0.000001000.00000 150 D76 0.05840 -0.01564 0.000001000.00000 151 D77 -0.03216 0.03289 0.000001000.00000 152 D78 0.00853 0.00682 0.000001000.00000 153 D79 0.01788 0.01476 0.000001000.00000 154 D80 -0.04058 0.02681 0.000001000.00000 155 D81 0.00012 0.00074 0.000001000.00000 156 D82 0.00947 0.00868 0.000001000.00000 157 D83 0.08651 -0.02921 0.000001000.00000 158 D84 -0.03917 -0.02111 0.000001000.00000 159 D85 -0.08476 0.02572 0.000001000.00000 160 D86 0.04216 0.02693 0.000001000.00000 RFO step: Lambda0=5.976461768D-06 Lambda=-1.90822831D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01542339 RMS(Int)= 0.00011935 Iteration 2 RMS(Cart)= 0.00014606 RMS(Int)= 0.00002552 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65460 -0.00084 0.00000 -0.00256 -0.00253 2.65208 R2 2.63896 -0.00405 0.00000 -0.00995 -0.00993 2.62903 R3 2.05523 -0.00001 0.00000 0.00023 0.00023 2.05546 R4 2.63024 -0.00035 0.00000 -0.00096 -0.00094 2.62930 R5 2.05539 0.00005 0.00000 0.00006 0.00006 2.05545 R6 4.33641 0.00039 0.00000 -0.01064 -0.01065 4.32576 R7 2.86145 0.00017 0.00000 0.00053 0.00053 2.86198 R8 2.04953 0.00196 0.00000 0.00599 0.00599 2.05552 R9 4.31834 0.00018 0.00000 0.01082 0.01082 4.32917 R10 2.86247 -0.00028 0.00000 -0.00030 -0.00031 2.86216 R11 2.05234 0.00094 0.00000 0.00289 0.00289 2.05522 R12 2.63716 0.00151 0.00000 0.00500 0.00499 2.64214 R13 2.79491 -0.00024 0.00000 0.00079 0.00079 2.79570 R14 2.04055 0.00012 0.00000 0.00060 0.00060 2.04115 R15 2.79772 -0.00030 0.00000 -0.00215 -0.00215 2.79557 R16 2.04101 0.00003 0.00000 0.00014 0.00014 2.04115 R17 2.94592 -0.00055 0.00000 -0.00129 -0.00131 2.94461 R18 2.06790 -0.00052 0.00000 -0.00150 -0.00150 2.06640 R19 2.07460 0.00005 0.00000 0.00023 0.00023 2.07483 R20 2.06663 -0.00013 0.00000 -0.00028 -0.00028 2.06635 R21 2.07450 0.00009 0.00000 0.00030 0.00030 2.07480 R22 2.64660 0.00033 0.00000 -0.00060 -0.00061 2.64600 R23 2.27207 -0.00046 0.00000 -0.00043 -0.00043 2.27163 R24 2.64331 0.00061 0.00000 0.00286 0.00286 2.64618 R25 2.27237 -0.00048 0.00000 -0.00072 -0.00072 2.27166 A1 2.06780 0.00076 0.00000 0.00179 0.00176 2.06956 A2 2.08878 -0.00022 0.00000 -0.00061 -0.00060 2.08818 A3 2.09785 -0.00051 0.00000 -0.00044 -0.00043 2.09743 A4 2.06959 -0.00008 0.00000 -0.00024 -0.00027 2.06932 A5 2.08744 0.00001 0.00000 0.00091 0.00092 2.08836 A6 2.09710 0.00012 0.00000 0.00050 0.00051 2.09761 A7 1.64992 0.00002 0.00000 0.00459 0.00460 1.65452 A8 2.08586 -0.00005 0.00000 -0.00312 -0.00317 2.08269 A9 2.09104 -0.00018 0.00000 -0.00336 -0.00336 2.08769 A10 1.72635 0.00045 0.00000 0.00531 0.00529 1.73163 A11 1.71635 -0.00025 0.00000 -0.00020 -0.00018 1.71617 A12 2.02450 0.00013 0.00000 0.00228 0.00227 2.02677 A13 1.65852 -0.00035 0.00000 -0.00399 -0.00400 1.65453 A14 2.07944 -0.00039 0.00000 0.00297 0.00293 2.08237 A15 2.08548 0.00050 0.00000 0.00288 0.00290 2.08837 A16 1.73418 0.00071 0.00000 -0.00335 -0.00336 1.73082 A17 1.71567 -0.00024 0.00000 0.00130 0.00131 1.71698 A18 2.02950 -0.00015 0.00000 -0.00310 -0.00309 2.02641 A19 1.86449 -0.00040 0.00000 0.00266 0.00259 1.86708 A20 1.72391 0.00051 0.00000 0.00926 0.00929 1.73320 A21 1.58814 0.00003 0.00000 0.00051 0.00055 1.58869 A22 1.87305 0.00000 0.00000 -0.00053 -0.00057 1.87248 A23 2.20866 0.00005 0.00000 -0.00276 -0.00277 2.20588 A24 2.08375 -0.00011 0.00000 -0.00273 -0.00276 2.08099 A25 1.87122 -0.00034 0.00000 -0.00464 -0.00470 1.86652 A26 1.73121 0.00038 0.00000 0.00273 0.00277 1.73398 A27 1.58380 0.00014 0.00000 0.00393 0.00394 1.58774 A28 1.87174 0.00004 0.00000 0.00076 0.00076 1.87250 A29 2.20822 -0.00009 0.00000 -0.00222 -0.00220 2.20602 A30 2.08091 -0.00003 0.00000 0.00043 0.00041 2.08132 A31 1.96997 -0.00035 0.00000 -0.00021 -0.00034 1.96963 A32 1.93407 0.00017 0.00000 0.00001 0.00005 1.93412 A33 1.85562 0.00017 0.00000 0.00182 0.00186 1.85748 A34 1.94908 0.00020 0.00000 0.00038 0.00042 1.94950 A35 1.90696 -0.00014 0.00000 -0.00102 -0.00098 1.90598 A36 1.84096 -0.00004 0.00000 -0.00099 -0.00101 1.83995 A37 1.96992 0.00006 0.00000 -0.00046 -0.00058 1.96934 A38 1.93110 0.00024 0.00000 0.00316 0.00320 1.93430 A39 1.86103 -0.00014 0.00000 -0.00331 -0.00328 1.85776 A40 1.95052 -0.00014 0.00000 -0.00130 -0.00128 1.94924 A41 1.90643 -0.00005 0.00000 -0.00022 -0.00018 1.90624 A42 1.83766 0.00003 0.00000 0.00216 0.00214 1.83981 A43 1.88545 -0.00019 0.00000 0.00048 0.00043 1.88588 A44 2.27686 0.00022 0.00000 -0.00020 -0.00018 2.27667 A45 2.12075 -0.00003 0.00000 -0.00032 -0.00030 2.12045 A46 1.88633 -0.00026 0.00000 -0.00035 -0.00039 1.88594 A47 2.27458 0.00035 0.00000 0.00214 0.00216 2.27674 A48 2.12210 -0.00009 0.00000 -0.00180 -0.00178 2.12032 A49 1.89714 0.00045 0.00000 0.00212 0.00208 1.89922 D1 0.00460 0.00002 0.00000 -0.00370 -0.00371 0.00089 D2 -2.88087 -0.00019 0.00000 -0.00882 -0.00882 -2.88970 D3 2.89148 0.00013 0.00000 -0.00057 -0.00057 2.89090 D4 0.00600 -0.00007 0.00000 -0.00568 -0.00569 0.00031 D5 1.17920 0.00040 0.00000 0.00300 0.00298 1.18218 D6 -0.61696 -0.00012 0.00000 -0.00529 -0.00526 -0.62222 D7 2.96475 0.00009 0.00000 0.00484 0.00483 2.96959 D8 -1.70630 0.00025 0.00000 -0.00013 -0.00015 -1.70646 D9 2.78072 -0.00028 0.00000 -0.00842 -0.00839 2.77233 D10 0.07925 -0.00007 0.00000 0.00171 0.00170 0.08095 D11 -1.18303 -0.00045 0.00000 0.00106 0.00107 -1.18195 D12 0.62601 0.00008 0.00000 -0.00455 -0.00458 0.62144 D13 -2.97178 -0.00007 0.00000 0.00132 0.00132 -2.97046 D14 1.70099 -0.00026 0.00000 0.00627 0.00628 1.70727 D15 -2.77315 0.00027 0.00000 0.00065 0.00063 -2.77253 D16 -0.08776 0.00012 0.00000 0.00652 0.00652 -0.08123 D17 -1.03230 -0.00002 0.00000 0.01505 0.01507 -1.01724 D18 -2.97280 -0.00011 0.00000 0.01130 0.01132 -2.96148 D19 1.21677 -0.00006 0.00000 0.01298 0.01299 1.22977 D20 1.07672 0.00002 0.00000 0.01388 0.01388 1.09060 D21 -0.86378 -0.00007 0.00000 0.01014 0.01013 -0.85365 D22 -2.95739 -0.00002 0.00000 0.01181 0.01180 -2.94559 D23 3.13837 0.00020 0.00000 0.01753 0.01754 -3.12728 D24 1.19787 0.00012 0.00000 0.01379 0.01379 1.21166 D25 -0.89574 0.00016 0.00000 0.01547 0.01546 -0.88028 D26 0.56479 0.00012 0.00000 0.02288 0.02289 0.58768 D27 2.76514 0.00017 0.00000 0.02330 0.02329 2.78843 D28 -1.52848 0.00024 0.00000 0.02561 0.02561 -1.50288 D29 -1.18771 -0.00016 0.00000 0.01509 0.01513 -1.17258 D30 1.01264 -0.00011 0.00000 0.01551 0.01553 1.02817 D31 3.00220 -0.00004 0.00000 0.01781 0.01785 3.02005 D32 -3.00067 -0.00015 0.00000 0.01180 0.01181 -2.98885 D33 -0.80032 -0.00011 0.00000 0.01223 0.01221 -0.78810 D34 1.18924 -0.00004 0.00000 0.01453 0.01453 1.20377 D35 0.99948 -0.00041 0.00000 0.01398 0.01397 1.01345 D36 2.94335 -0.00032 0.00000 0.01452 0.01449 2.95785 D37 -1.24916 -0.00028 0.00000 0.01600 0.01600 -1.23316 D38 -1.10646 -0.00006 0.00000 0.01255 0.01257 -1.09390 D39 0.83741 0.00003 0.00000 0.01309 0.01309 0.85050 D40 2.92808 0.00007 0.00000 0.01458 0.01460 2.94268 D41 3.10804 -0.00002 0.00000 0.01630 0.01630 3.12435 D42 -1.23127 0.00007 0.00000 0.01684 0.01683 -1.21444 D43 0.85941 0.00010 0.00000 0.01833 0.01833 0.87774 D44 -0.61252 0.00028 0.00000 0.02316 0.02317 -0.58935 D45 -2.81335 0.00015 0.00000 0.02281 0.02283 -2.79052 D46 1.47790 0.00002 0.00000 0.02297 0.02298 1.50087 D47 1.15309 0.00018 0.00000 0.01727 0.01724 1.17034 D48 -1.04774 0.00005 0.00000 0.01692 0.01691 -1.03083 D49 -3.03968 -0.00008 0.00000 0.01708 0.01705 -3.02263 D50 2.97099 0.00026 0.00000 0.01601 0.01601 2.98700 D51 0.77016 0.00013 0.00000 0.01566 0.01567 0.78583 D52 -1.22178 -0.00001 0.00000 0.01582 0.01582 -1.20596 D53 0.01938 -0.00018 0.00000 -0.01727 -0.01726 0.00211 D54 -1.82609 -0.00049 0.00000 -0.01875 -0.01876 -1.84485 D55 1.83910 -0.00033 0.00000 -0.01703 -0.01704 1.82206 D56 1.85445 0.00023 0.00000 -0.00602 -0.00601 1.84844 D57 0.00897 -0.00008 0.00000 -0.00750 -0.00750 0.00147 D58 -2.60902 0.00009 0.00000 -0.00578 -0.00579 -2.61481 D59 -1.80072 0.00009 0.00000 -0.01881 -0.01879 -1.81951 D60 2.63699 -0.00022 0.00000 -0.02029 -0.02028 2.61671 D61 0.01900 -0.00005 0.00000 -0.01857 -0.01856 0.00043 D62 1.84217 0.00002 0.00000 0.02178 0.02174 1.86391 D63 -1.28157 -0.00001 0.00000 0.02481 0.02477 -1.25679 D64 -0.09147 0.00025 0.00000 0.01541 0.01541 -0.07606 D65 3.06797 0.00022 0.00000 0.01844 0.01845 3.08642 D66 -2.76294 0.00032 0.00000 0.02719 0.02718 -2.73577 D67 0.39650 0.00030 0.00000 0.03021 0.03021 0.42671 D68 -1.86688 0.00008 0.00000 0.00076 0.00081 -1.86607 D69 1.25406 0.00016 0.00000 0.00018 0.00023 1.25428 D70 0.07657 -0.00012 0.00000 -0.00298 -0.00298 0.07360 D71 -3.08567 -0.00004 0.00000 -0.00355 -0.00357 -3.08923 D72 2.73968 -0.00029 0.00000 -0.00550 -0.00549 2.73419 D73 -0.42256 -0.00021 0.00000 -0.00607 -0.00608 -0.42864 D74 0.03077 0.00002 0.00000 -0.02944 -0.02944 0.00133 D75 -2.15912 -0.00023 0.00000 -0.03227 -0.03226 -2.19138 D76 2.09774 -0.00015 0.00000 -0.03402 -0.03402 2.06372 D77 2.22354 0.00014 0.00000 -0.02929 -0.02930 2.19423 D78 0.03364 -0.00012 0.00000 -0.03212 -0.03212 0.00152 D79 -1.99268 -0.00004 0.00000 -0.03387 -0.03389 -2.02656 D80 -2.02981 0.00011 0.00000 -0.03091 -0.03090 -2.06071 D81 2.06348 -0.00014 0.00000 -0.03374 -0.03372 2.02976 D82 0.03716 -0.00006 0.00000 -0.03549 -0.03548 0.00168 D83 0.14068 -0.00028 0.00000 -0.01724 -0.01727 0.12341 D84 -3.01685 -0.00026 0.00000 -0.01994 -0.01998 -3.03682 D85 -0.13517 0.00024 0.00000 0.01264 0.01266 -0.12251 D86 3.02490 0.00016 0.00000 0.01310 0.01313 3.03804 Item Value Threshold Converged? Maximum Force 0.004053 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.065622 0.001800 NO RMS Displacement 0.015431 0.001200 NO Predicted change in Energy=-9.499833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717590 2.407091 0.701847 2 6 0 0.718419 2.407699 -0.701571 3 6 0 -0.103225 1.501513 1.366447 4 6 0 -0.102609 1.503220 -1.367701 5 6 0 1.070862 -0.346686 0.698890 6 6 0 1.069753 -0.347989 -0.699271 7 6 0 -1.455086 1.157541 -0.780077 8 1 0 -0.001171 1.375263 -2.442950 9 6 0 -1.455219 1.155530 0.778143 10 1 0 -1.824719 0.211686 -1.185607 11 1 0 -2.154929 1.923014 -1.140310 12 1 0 -1.823510 0.207998 1.180901 13 1 0 -2.156331 1.918815 1.140498 14 1 0 -0.001653 1.372802 2.441753 15 6 0 0.130273 -1.399881 1.140199 16 1 0 1.897985 -0.076307 1.338768 17 6 0 0.126968 -1.400565 -1.137128 18 1 0 1.895894 -0.079187 -1.341076 19 8 0 -0.484781 -1.936765 0.002646 20 1 0 1.506482 2.927263 1.240521 21 1 0 1.508021 2.928032 -1.239033 22 8 0 -0.153951 -1.785999 -2.240572 23 8 0 -0.146403 -1.785374 2.244682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403418 0.000000 3 C 1.391223 2.402700 0.000000 4 C 2.402652 1.391366 2.734148 0.000000 5 C 2.776346 3.110007 2.289094 3.011642 0.000000 6 C 3.110887 2.777995 3.010602 2.290896 1.398162 7 C 2.911699 2.508621 2.559962 1.514592 3.290966 8 H 3.386892 2.148519 3.812854 1.087577 3.739723 9 C 2.508650 2.912419 1.514494 2.560290 2.940071 10 H 3.853002 3.394749 3.337690 2.160297 3.499643 11 H 3.446627 2.946785 3.266647 2.107119 4.352002 12 H 3.394509 3.852764 2.160322 3.336835 2.986202 13 H 2.947923 3.449118 2.107235 3.268265 3.967655 14 H 2.148101 3.386739 1.087735 3.813022 2.672919 15 C 3.876872 4.270328 2.919555 3.843409 1.479420 16 H 2.822458 3.424127 2.548553 3.717830 1.080130 17 C 4.269533 3.878453 3.839653 2.921958 2.317879 18 H 3.426882 2.824893 3.718302 2.549262 2.216686 19 O 4.561103 4.562672 3.718507 3.722552 2.330908 20 H 1.087704 2.159332 2.154014 3.379334 3.346920 21 H 2.159439 1.087697 3.379289 2.154246 3.830200 22 O 5.196097 4.551556 4.880666 3.403455 3.494600 23 O 4.550120 5.197132 3.402469 4.885292 2.437423 6 7 8 9 10 6 C 0.000000 7 C 2.940742 0.000000 8 H 2.675237 2.219554 0.000000 9 C 3.289195 1.558221 3.540902 0.000000 10 H 2.987930 1.093493 2.502030 2.209907 0.000000 11 H 3.968695 1.097951 2.575962 2.181534 1.743483 12 H 3.495016 2.209706 4.220868 1.093466 2.366511 13 H 4.350950 2.181717 4.216784 1.097936 2.904311 14 H 3.738324 3.541044 4.884704 2.219833 4.222500 15 C 2.317919 3.569486 4.534056 3.029025 3.439261 16 H 2.216616 4.153910 4.473840 3.616034 4.507099 17 C 1.479351 3.028909 3.070312 3.564436 2.531953 18 H 1.080129 3.615700 2.632187 4.152779 3.735203 19 O 2.330980 3.335997 4.145401 3.332481 2.797001 20 H 3.831554 3.998202 4.271965 3.482026 4.935318 21 H 3.348991 3.482138 2.477533 3.998945 4.299832 22 O 2.437403 3.534180 3.171416 4.411183 2.809834 23 O 3.494563 4.418435 5.655495 3.537323 4.309510 11 12 13 14 15 11 H 0.000000 12 H 2.905019 0.000000 13 H 2.280813 1.743358 0.000000 14 H 4.215508 2.503134 2.575661 0.000000 15 C 4.632980 2.530653 4.030174 3.065815 0.000000 16 H 5.154535 3.735677 4.522975 2.631562 2.217225 17 C 4.031531 3.430029 4.628101 4.529514 2.277329 18 H 4.523084 4.502979 5.154683 4.474232 3.319395 19 O 4.358168 2.789353 4.353652 4.139551 1.400201 20 H 4.481384 4.299629 3.800417 2.476647 4.541828 21 H 3.799607 4.934954 4.484213 4.271539 5.127355 22 O 4.355602 4.297666 5.400631 5.650256 3.414599 23 O 5.407817 2.813868 4.356610 3.167628 1.202097 16 17 18 19 20 16 H 0.000000 17 C 3.319673 0.000000 18 H 2.679847 2.217371 0.000000 19 O 3.305163 1.400297 3.305117 0.000000 20 H 3.030571 5.127024 3.981838 5.399651 0.000000 21 H 3.977837 4.544717 3.033847 5.401784 2.479555 22 O 4.466001 1.202108 2.814989 2.272489 6.090147 23 O 2.814447 3.414593 4.465391 2.272476 5.094048 21 22 23 21 H 0.000000 22 O 5.097776 0.000000 23 O 6.090122 4.485261 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331095 0.707134 -0.700095 2 6 0 -2.334376 -0.696276 -0.703643 3 6 0 -1.407024 1.368424 0.102581 4 6 0 -1.413918 -1.365709 0.096678 5 6 0 0.414543 0.699782 -1.111817 6 6 0 0.413224 -0.698379 -1.113458 7 6 0 -1.038467 -0.781414 1.442644 8 1 0 -1.290181 -2.440990 -0.009550 9 6 0 -1.033504 0.776796 1.445769 10 1 0 -0.085740 -1.189429 1.791302 11 1 0 -1.789576 -1.141620 2.157895 12 1 0 -0.077600 1.177066 1.794623 13 1 0 -1.781032 1.139169 2.163649 14 1 0 -1.278464 2.443690 0.000391 15 6 0 1.488321 1.137271 -0.192965 16 1 0 0.127862 1.341802 -1.931760 17 6 0 1.484765 -1.140056 -0.194111 18 1 0 0.125713 -1.338043 -1.934949 19 8 0 2.035998 -0.002494 0.408323 20 1 0 -2.866892 1.248336 -1.476703 21 1 0 -2.872386 -1.231204 -1.483054 22 8 0 1.873992 -2.244768 0.076404 23 8 0 1.881696 2.240486 0.077605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959440 0.8574330 0.6604970 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1430335011 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.005431 0.000791 -0.006371 Ang= 0.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679310472 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 0.000197501 0.000166702 -0.000155485 2 6 0.000019119 0.000021554 0.000028893 3 6 -0.000061018 -0.000171813 0.000357395 4 6 -0.000054563 -0.000082419 -0.000083260 5 6 -0.000003466 0.000046615 -0.000105211 6 6 -0.000033615 0.000107738 0.000122374 7 6 -0.000000020 0.000055967 -0.000093987 8 1 0.000010577 0.000009894 0.000081870 9 6 0.000005921 -0.000000188 0.000039393 10 1 0.000014526 -0.000037952 0.000007293 11 1 -0.000003025 -0.000017995 -0.000015267 12 1 -0.000001030 -0.000042626 0.000018575 13 1 0.000009771 -0.000002686 -0.000004660 14 1 -0.000067166 0.000016062 -0.000172480 15 6 0.000002708 -0.000041544 -0.000111638 16 1 0.000025663 -0.000039687 -0.000030782 17 6 -0.000013862 -0.000023753 0.000094995 18 1 0.000006024 -0.000017658 0.000022602 19 8 0.000010137 0.000016230 -0.000003917 20 1 0.000004721 -0.000001825 -0.000001288 21 1 -0.000002314 0.000011496 0.000003932 22 8 -0.000021489 -0.000000591 -0.000055970 23 8 -0.000045100 0.000028480 0.000056621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357395 RMS 0.000076995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257025 RMS 0.000035321 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 20 22 23 25 26 27 28 29 30 31 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02663 0.00097 0.00351 0.01079 0.01199 Eigenvalues --- 0.01396 0.01582 0.01921 0.02453 0.02568 Eigenvalues --- 0.02782 0.02924 0.03186 0.03488 0.03767 Eigenvalues --- 0.03838 0.03913 0.04007 0.04077 0.04373 Eigenvalues --- 0.04524 0.04985 0.05607 0.05832 0.07049 Eigenvalues --- 0.07128 0.07244 0.07774 0.08023 0.08561 Eigenvalues --- 0.10635 0.10711 0.10849 0.11103 0.11640 Eigenvalues --- 0.12370 0.16079 0.16715 0.18701 0.21135 Eigenvalues --- 0.21295 0.22398 0.23704 0.24887 0.26292 Eigenvalues --- 0.27678 0.28475 0.28955 0.28978 0.29147 Eigenvalues --- 0.29445 0.29475 0.29907 0.30533 0.31237 Eigenvalues --- 0.34272 0.34539 0.35000 0.36951 0.38337 Eigenvalues --- 0.74362 0.78471 0.981921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D9 D15 D6 1 0.56794 0.55670 0.14801 -0.14412 0.13865 D60 D12 D44 D58 D26 1 0.13782 -0.13675 0.13567 -0.13074 -0.12891 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.29411 0.05789 -0.00005 -0.02663 2 R2 -0.05500 -0.09635 -0.00003 0.00097 3 R3 -0.00264 0.00139 -0.00001 0.00351 4 R4 -0.05485 -0.06118 0.00004 0.01079 5 R5 -0.00264 0.00058 0.00004 0.01199 6 R6 -0.28088 0.56794 0.00000 0.01396 7 R7 -0.02567 -0.00377 0.00002 0.01582 8 R8 -0.17091 0.01083 0.00000 0.01921 9 R9 -0.27998 0.55670 -0.00001 0.02453 10 R10 -0.02566 -0.01200 0.00001 0.02568 11 R11 -0.17099 0.01049 -0.00004 0.02782 12 R12 0.08263 -0.10178 -0.00001 0.02924 13 R13 -0.01426 -0.00769 0.00001 0.03186 14 R14 -0.01976 -0.00233 0.00000 0.03488 15 R15 -0.01425 -0.00608 -0.00005 0.03767 16 R16 -0.01976 -0.00089 0.00003 0.03838 17 R17 0.02521 0.00813 0.00001 0.03913 18 R18 -0.01313 0.00211 0.00000 0.04007 19 R19 -0.01024 0.00113 -0.00001 0.04077 20 R20 -0.01314 0.00209 0.00000 0.04373 21 R21 -0.01025 0.00168 0.00002 0.04524 22 R22 -0.09887 0.00175 0.00000 0.04985 23 R23 -0.05011 0.00133 0.00006 0.05607 24 R24 -0.09880 -0.00072 0.00001 0.05832 25 R25 -0.05010 0.00180 -0.00001 0.07049 26 A1 -0.02169 0.02846 0.00000 0.07128 27 A2 0.00871 -0.02122 -0.00001 0.07244 28 A3 -0.00719 -0.00867 -0.00005 0.07774 29 A4 -0.02167 0.02292 -0.00002 0.08023 30 A5 0.00873 -0.01877 -0.00004 0.08561 31 A6 -0.00715 -0.00521 -0.00002 0.10635 32 A7 -0.05838 -0.04594 -0.00003 0.10711 33 A8 0.01081 0.03237 0.00000 0.10849 34 A9 -0.10965 0.02827 -0.00004 0.11103 35 A10 0.00820 -0.06821 -0.00009 0.11640 36 A11 -0.01754 -0.02702 -0.00002 0.12370 37 A12 0.12691 0.00129 0.00004 0.16079 38 A13 -0.05833 -0.04812 0.00000 0.16715 39 A14 0.01074 0.03114 -0.00007 0.18701 40 A15 -0.10947 0.01963 0.00004 0.21135 41 A16 0.00794 -0.06455 0.00002 0.21295 42 A17 -0.01727 -0.02574 0.00001 0.22398 43 A18 0.12682 0.00985 -0.00002 0.23704 44 A19 0.02693 -0.01642 -0.00003 0.24887 45 A20 -0.06070 -0.06320 -0.00015 0.26292 46 A21 -0.07748 -0.05646 -0.00005 0.27678 47 A22 -0.03407 0.01643 0.00001 0.28475 48 A23 0.06880 0.02527 0.00006 0.28955 49 A24 0.02472 0.02972 0.00001 0.28978 50 A25 0.02680 -0.01380 0.00001 0.29147 51 A26 -0.06037 -0.05627 0.00002 0.29445 52 A27 -0.07776 -0.04277 0.00001 0.29475 53 A28 -0.03414 0.01583 -0.00011 0.29907 54 A29 0.06884 0.02094 -0.00001 0.30533 55 A30 0.02476 0.02183 -0.00024 0.31237 56 A31 0.02583 0.01527 -0.00008 0.34272 57 A32 -0.07581 0.00728 -0.00003 0.34539 58 A33 0.05165 -0.01520 0.00007 0.35000 59 A34 0.05142 0.00453 0.00003 0.36951 60 A35 -0.04739 -0.01324 -0.00020 0.38337 61 A36 -0.00812 -0.00138 0.00000 0.74362 62 A37 0.02580 0.02234 0.00007 0.78471 63 A38 -0.07570 0.00426 -0.00002 0.98192 64 A39 0.05163 -0.01649 0.000001000.00000 65 A40 0.05128 0.00073 0.000001000.00000 66 A41 -0.04729 -0.01194 0.000001000.00000 67 A42 -0.00815 -0.00195 0.000001000.00000 68 A43 0.01119 -0.00739 0.000001000.00000 69 A44 -0.19884 0.00724 0.000001000.00000 70 A45 0.18517 0.00030 0.000001000.00000 71 A46 0.01128 -0.00752 0.000001000.00000 72 A47 -0.19887 0.00619 0.000001000.00000 73 A48 0.18507 0.00142 0.000001000.00000 74 A49 0.03431 -0.01339 0.000001000.00000 75 D1 0.00025 -0.00094 0.000001000.00000 76 D2 0.08999 0.00442 0.000001000.00000 77 D3 -0.08964 -0.00844 0.000001000.00000 78 D4 0.00010 -0.00308 0.000001000.00000 79 D5 0.01145 0.03866 0.000001000.00000 80 D6 0.03437 0.13865 0.000001000.00000 81 D7 -0.06726 -0.01456 0.000001000.00000 82 D8 0.09949 0.04802 0.000001000.00000 83 D9 0.12241 0.14801 0.000001000.00000 84 D10 0.02078 -0.00519 0.000001000.00000 85 D11 -0.01138 -0.03949 0.000001000.00000 86 D12 -0.03456 -0.13675 0.000001000.00000 87 D13 0.06712 0.01542 0.000001000.00000 88 D14 -0.09928 -0.04686 0.000001000.00000 89 D15 -0.12246 -0.14412 0.000001000.00000 90 D16 -0.02078 0.00805 0.000001000.00000 91 D17 -0.04019 0.00104 0.000001000.00000 92 D18 0.01266 0.01282 0.000001000.00000 93 D19 0.00985 0.00101 0.000001000.00000 94 D20 -0.04138 0.01022 0.000001000.00000 95 D21 0.01147 0.02200 0.000001000.00000 96 D22 0.00865 0.01019 0.000001000.00000 97 D23 0.08862 -0.01286 0.000001000.00000 98 D24 0.14147 -0.00108 0.000001000.00000 99 D25 0.13866 -0.01289 0.000001000.00000 100 D26 -0.01716 -0.12891 0.000001000.00000 101 D27 0.01092 -0.10717 0.000001000.00000 102 D28 -0.00771 -0.11641 0.000001000.00000 103 D29 0.04378 -0.04244 0.000001000.00000 104 D30 0.07185 -0.02070 0.000001000.00000 105 D31 0.05322 -0.02994 0.000001000.00000 106 D32 0.02266 0.02554 0.000001000.00000 107 D33 0.05074 0.04728 0.000001000.00000 108 D34 0.03211 0.03804 0.000001000.00000 109 D35 0.03933 -0.00731 0.000001000.00000 110 D36 -0.01348 -0.01625 0.000001000.00000 111 D37 -0.01064 -0.00895 0.000001000.00000 112 D38 0.04058 -0.01549 0.000001000.00000 113 D39 -0.01222 -0.02442 0.000001000.00000 114 D40 -0.00938 -0.01712 0.000001000.00000 115 D41 -0.08935 -0.00261 0.000001000.00000 116 D42 -0.14216 -0.01154 0.000001000.00000 117 D43 -0.13931 -0.00424 0.000001000.00000 118 D44 0.01676 0.13567 0.000001000.00000 119 D45 -0.01142 0.11193 0.000001000.00000 120 D46 0.00722 0.11830 0.000001000.00000 121 D47 -0.04428 0.04853 0.000001000.00000 122 D48 -0.07246 0.02479 0.000001000.00000 123 D49 -0.05382 0.03116 0.000001000.00000 124 D50 -0.02311 -0.01346 0.000001000.00000 125 D51 -0.05129 -0.03720 0.000001000.00000 126 D52 -0.03266 -0.03083 0.000001000.00000 127 D53 0.00067 -0.00133 0.000001000.00000 128 D54 0.07129 0.06109 0.000001000.00000 129 D55 -0.04651 -0.05970 0.000001000.00000 130 D56 -0.07026 -0.07237 0.000001000.00000 131 D57 0.00036 -0.00995 0.000001000.00000 132 D58 -0.11744 -0.13074 0.000001000.00000 133 D59 0.04726 0.07540 0.000001000.00000 134 D60 0.11789 0.13782 0.000001000.00000 135 D61 0.00009 0.01703 0.000001000.00000 136 D62 -0.05269 -0.01340 0.000001000.00000 137 D63 0.08443 -0.02173 0.000001000.00000 138 D64 -0.04782 0.02470 0.000001000.00000 139 D65 0.08931 0.01637 0.000001000.00000 140 D66 -0.17289 -0.10935 0.000001000.00000 141 D67 -0.03576 -0.11769 0.000001000.00000 142 D68 0.05210 0.02470 0.000001000.00000 143 D69 -0.08506 0.02963 0.000001000.00000 144 D70 0.04716 -0.00798 0.000001000.00000 145 D71 -0.09001 -0.00305 0.000001000.00000 146 D72 0.17246 0.10245 0.000001000.00000 147 D73 0.03530 0.10738 0.000001000.00000 148 D74 0.00039 -0.00205 0.000001000.00000 149 D75 0.04046 -0.02602 0.000001000.00000 150 D76 0.04955 -0.01672 0.000001000.00000 151 D77 -0.03966 0.02346 0.000001000.00000 152 D78 0.00040 -0.00051 0.000001000.00000 153 D79 0.00949 0.00879 0.000001000.00000 154 D80 -0.04871 0.01627 0.000001000.00000 155 D81 -0.00865 -0.00770 0.000001000.00000 156 D82 0.00044 0.00160 0.000001000.00000 157 D83 0.08269 -0.03179 0.000001000.00000 158 D84 -0.04496 -0.02424 0.000001000.00000 159 D85 -0.08242 0.02564 0.000001000.00000 160 D86 0.04534 0.02115 0.000001000.00000 RFO step: Lambda0=9.540216177D-08 Lambda=-2.10810559D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00324658 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65208 -0.00002 0.00000 0.00010 0.00010 2.65218 R2 2.62903 0.00026 0.00000 0.00106 0.00106 2.63010 R3 2.05546 0.00000 0.00000 -0.00002 -0.00002 2.05545 R4 2.62930 0.00007 0.00000 0.00016 0.00016 2.62946 R5 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R6 4.32576 -0.00003 0.00000 -0.00085 -0.00085 4.32492 R7 2.86198 0.00001 0.00000 0.00042 0.00042 2.86240 R8 2.05552 -0.00018 0.00000 -0.00100 -0.00100 2.05452 R9 4.32917 -0.00005 0.00000 0.00322 0.00322 4.33239 R10 2.86216 -0.00002 0.00000 -0.00046 -0.00046 2.86171 R11 2.05522 -0.00008 0.00000 -0.00030 -0.00030 2.05492 R12 2.64214 -0.00013 0.00000 -0.00068 -0.00068 2.64147 R13 2.79570 0.00002 0.00000 0.00038 0.00038 2.79607 R14 2.04115 -0.00001 0.00000 -0.00003 -0.00003 2.04112 R15 2.79557 0.00003 0.00000 -0.00024 -0.00024 2.79532 R16 2.04115 -0.00001 0.00000 -0.00011 -0.00011 2.04104 R17 2.94461 0.00007 0.00000 0.00029 0.00029 2.94490 R18 2.06640 0.00003 0.00000 0.00008 0.00008 2.06649 R19 2.07483 -0.00001 0.00000 -0.00005 -0.00005 2.07478 R20 2.06635 0.00005 0.00000 0.00014 0.00014 2.06649 R21 2.07480 -0.00001 0.00000 -0.00004 -0.00004 2.07476 R22 2.64600 -0.00003 0.00000 -0.00043 -0.00043 2.64556 R23 2.27163 0.00005 0.00000 0.00007 0.00007 2.27171 R24 2.64618 -0.00004 0.00000 -0.00010 -0.00010 2.64608 R25 2.27166 0.00006 0.00000 0.00006 0.00006 2.27172 A1 2.06956 -0.00005 0.00000 -0.00026 -0.00026 2.06930 A2 2.08818 0.00002 0.00000 0.00024 0.00024 2.08841 A3 2.09743 0.00003 0.00000 0.00021 0.00021 2.09764 A4 2.06932 0.00002 0.00000 0.00043 0.00043 2.06975 A5 2.08836 -0.00002 0.00000 -0.00020 -0.00020 2.08816 A6 2.09761 0.00000 0.00000 -0.00014 -0.00014 2.09747 A7 1.65452 0.00002 0.00000 0.00082 0.00082 1.65534 A8 2.08269 0.00000 0.00000 -0.00083 -0.00083 2.08186 A9 2.08769 0.00002 0.00000 0.00103 0.00103 2.08872 A10 1.73163 -0.00006 0.00000 -0.00015 -0.00015 1.73148 A11 1.71617 0.00003 0.00000 0.00041 0.00041 1.71658 A12 2.02677 -0.00002 0.00000 -0.00066 -0.00066 2.02611 A13 1.65453 0.00002 0.00000 -0.00085 -0.00085 1.65368 A14 2.08237 0.00004 0.00000 0.00104 0.00104 2.08340 A15 2.08837 -0.00003 0.00000 -0.00052 -0.00053 2.08785 A16 1.73082 -0.00006 0.00000 -0.00123 -0.00123 1.72959 A17 1.71698 0.00002 0.00000 -0.00025 -0.00025 1.71674 A18 2.02641 0.00000 0.00000 0.00050 0.00050 2.02691 A19 1.86708 0.00001 0.00000 0.00071 0.00070 1.86779 A20 1.73320 -0.00004 0.00000 0.00037 0.00037 1.73358 A21 1.58869 0.00002 0.00000 -0.00003 -0.00003 1.58866 A22 1.87248 0.00000 0.00000 -0.00025 -0.00025 1.87223 A23 2.20588 -0.00002 0.00000 -0.00044 -0.00044 2.20544 A24 2.08099 0.00002 0.00000 0.00018 0.00018 2.08117 A25 1.86652 0.00004 0.00000 -0.00045 -0.00045 1.86607 A26 1.73398 -0.00005 0.00000 -0.00155 -0.00155 1.73243 A27 1.58774 0.00001 0.00000 0.00041 0.00041 1.58815 A28 1.87250 0.00000 0.00000 0.00025 0.00025 1.87275 A29 2.20602 -0.00002 0.00000 0.00001 0.00001 2.20603 A30 2.08132 0.00001 0.00000 0.00049 0.00049 2.08181 A31 1.96963 0.00000 0.00000 -0.00021 -0.00022 1.96942 A32 1.93412 0.00000 0.00000 -0.00009 -0.00009 1.93403 A33 1.85748 0.00000 0.00000 0.00058 0.00058 1.85805 A34 1.94950 -0.00001 0.00000 -0.00032 -0.00032 1.94917 A35 1.90598 0.00001 0.00000 0.00035 0.00035 1.90633 A36 1.83995 0.00000 0.00000 -0.00024 -0.00024 1.83971 A37 1.96934 0.00001 0.00000 0.00051 0.00051 1.96985 A38 1.93430 -0.00002 0.00000 -0.00034 -0.00033 1.93397 A39 1.85776 0.00001 0.00000 -0.00028 -0.00028 1.85748 A40 1.94924 0.00001 0.00000 -0.00008 -0.00008 1.94916 A41 1.90624 -0.00001 0.00000 -0.00017 -0.00017 1.90607 A42 1.83981 0.00001 0.00000 0.00033 0.00033 1.84014 A43 1.88588 0.00001 0.00000 0.00024 0.00024 1.88612 A44 2.27667 -0.00002 0.00000 -0.00043 -0.00043 2.27624 A45 2.12045 0.00001 0.00000 0.00017 0.00017 2.12062 A46 1.88594 0.00001 0.00000 0.00004 0.00004 1.88598 A47 2.27674 -0.00002 0.00000 -0.00009 -0.00009 2.27665 A48 2.12032 0.00001 0.00000 0.00003 0.00003 2.12035 A49 1.89922 -0.00003 0.00000 -0.00014 -0.00014 1.89908 D1 0.00089 0.00000 0.00000 -0.00128 -0.00128 -0.00039 D2 -2.88970 0.00000 0.00000 -0.00165 -0.00165 -2.89135 D3 2.89090 0.00000 0.00000 -0.00044 -0.00044 2.89046 D4 0.00031 0.00000 0.00000 -0.00081 -0.00081 -0.00050 D5 1.18218 -0.00004 0.00000 0.00052 0.00051 1.18270 D6 -0.62222 0.00002 0.00000 0.00038 0.00038 -0.62183 D7 2.96959 0.00001 0.00000 0.00170 0.00170 2.97129 D8 -1.70646 -0.00004 0.00000 -0.00033 -0.00033 -1.70679 D9 2.77233 0.00003 0.00000 -0.00046 -0.00046 2.77187 D10 0.08095 0.00002 0.00000 0.00086 0.00086 0.08181 D11 -1.18195 0.00004 0.00000 0.00084 0.00085 -1.18110 D12 0.62144 0.00000 0.00000 -0.00087 -0.00087 0.62056 D13 -2.97046 0.00002 0.00000 0.00175 0.00175 -2.96870 D14 1.70727 0.00003 0.00000 0.00121 0.00121 1.70848 D15 -2.77253 -0.00001 0.00000 -0.00051 -0.00051 -2.77304 D16 -0.08123 0.00001 0.00000 0.00212 0.00212 -0.07912 D17 -1.01724 0.00002 0.00000 0.00373 0.00373 -1.01351 D18 -2.96148 0.00003 0.00000 0.00365 0.00365 -2.95783 D19 1.22977 0.00001 0.00000 0.00343 0.00343 1.23319 D20 1.09060 0.00001 0.00000 0.00304 0.00304 1.09363 D21 -0.85365 0.00002 0.00000 0.00296 0.00296 -0.85069 D22 -2.94559 0.00000 0.00000 0.00274 0.00274 -2.94285 D23 -3.12728 -0.00002 0.00000 0.00242 0.00242 -3.12486 D24 1.21166 -0.00001 0.00000 0.00234 0.00234 1.21400 D25 -0.88028 -0.00002 0.00000 0.00211 0.00211 -0.87816 D26 0.58768 -0.00002 0.00000 0.00348 0.00348 0.59116 D27 2.78843 -0.00002 0.00000 0.00351 0.00351 2.79194 D28 -1.50288 -0.00002 0.00000 0.00358 0.00358 -1.49930 D29 -1.17258 0.00000 0.00000 0.00284 0.00284 -1.16974 D30 1.02817 0.00000 0.00000 0.00286 0.00286 1.03103 D31 3.02005 0.00000 0.00000 0.00293 0.00293 3.02298 D32 -2.98885 0.00001 0.00000 0.00264 0.00264 -2.98621 D33 -0.78810 0.00000 0.00000 0.00266 0.00266 -0.78544 D34 1.20377 0.00000 0.00000 0.00273 0.00273 1.20651 D35 1.01345 0.00002 0.00000 0.00349 0.00349 1.01694 D36 2.95785 0.00001 0.00000 0.00303 0.00303 2.96087 D37 -1.23316 0.00002 0.00000 0.00343 0.00343 -1.22973 D38 -1.09390 -0.00002 0.00000 0.00286 0.00286 -1.09104 D39 0.85050 -0.00002 0.00000 0.00239 0.00239 0.85290 D40 2.94268 -0.00001 0.00000 0.00280 0.00280 2.94548 D41 3.12435 0.00000 0.00000 0.00272 0.00272 3.12707 D42 -1.21444 -0.00001 0.00000 0.00225 0.00225 -1.21218 D43 0.87774 0.00000 0.00000 0.00266 0.00266 0.88040 D44 -0.58935 0.00000 0.00000 0.00463 0.00463 -0.58472 D45 -2.79052 0.00001 0.00000 0.00530 0.00530 -2.78522 D46 1.50087 0.00001 0.00000 0.00531 0.00531 1.50618 D47 1.17034 0.00000 0.00000 0.00317 0.00317 1.17350 D48 -1.03083 0.00002 0.00000 0.00384 0.00384 -1.02700 D49 -3.02263 0.00002 0.00000 0.00385 0.00385 -3.01878 D50 2.98700 -0.00002 0.00000 0.00236 0.00236 2.98936 D51 0.78583 0.00000 0.00000 0.00303 0.00303 0.78886 D52 -1.20596 0.00000 0.00000 0.00304 0.00304 -1.20292 D53 0.00211 0.00000 0.00000 -0.00409 -0.00409 -0.00197 D54 -1.84485 0.00003 0.00000 -0.00227 -0.00227 -1.84712 D55 1.82206 0.00003 0.00000 -0.00391 -0.00391 1.81815 D56 1.84844 -0.00005 0.00000 -0.00349 -0.00349 1.84495 D57 0.00147 -0.00001 0.00000 -0.00167 -0.00167 -0.00020 D58 -2.61481 -0.00001 0.00000 -0.00330 -0.00330 -2.61811 D59 -1.81951 -0.00004 0.00000 -0.00442 -0.00442 -1.82393 D60 2.61671 0.00000 0.00000 -0.00260 -0.00260 2.61411 D61 0.00043 0.00000 0.00000 -0.00424 -0.00424 -0.00380 D62 1.86391 0.00000 0.00000 0.00280 0.00280 1.86671 D63 -1.25679 0.00002 0.00000 0.00376 0.00376 -1.25303 D64 -0.07606 0.00000 0.00000 0.00196 0.00196 -0.07410 D65 3.08642 0.00002 0.00000 0.00292 0.00292 3.08934 D66 -2.73577 0.00001 0.00000 0.00302 0.00302 -2.73274 D67 0.42671 0.00003 0.00000 0.00399 0.00399 0.43070 D68 -1.86607 -0.00001 0.00000 0.00184 0.00185 -1.86422 D69 1.25428 -0.00002 0.00000 0.00105 0.00106 1.25534 D70 0.07360 0.00002 0.00000 0.00082 0.00082 0.07441 D71 -3.08923 0.00000 0.00000 0.00003 0.00003 -3.08921 D72 2.73419 0.00000 0.00000 0.00215 0.00215 2.73634 D73 -0.42864 -0.00001 0.00000 0.00136 0.00136 -0.42728 D74 0.00133 0.00000 0.00000 -0.00562 -0.00562 -0.00429 D75 -2.19138 0.00001 0.00000 -0.00551 -0.00551 -2.19689 D76 2.06372 0.00000 0.00000 -0.00576 -0.00576 2.05796 D77 2.19423 -0.00002 0.00000 -0.00617 -0.00617 2.18806 D78 0.00152 0.00000 0.00000 -0.00606 -0.00606 -0.00454 D79 -2.02656 -0.00001 0.00000 -0.00631 -0.00631 -2.03288 D80 -2.06071 -0.00001 0.00000 -0.00644 -0.00644 -2.06715 D81 2.02976 0.00000 0.00000 -0.00633 -0.00633 2.02343 D82 0.00168 -0.00001 0.00000 -0.00658 -0.00658 -0.00490 D83 0.12341 0.00000 0.00000 -0.00146 -0.00146 0.12195 D84 -3.03682 -0.00002 0.00000 -0.00233 -0.00233 -3.03916 D85 -0.12251 -0.00001 0.00000 0.00044 0.00045 -0.12206 D86 3.03804 0.00000 0.00000 0.00115 0.00115 3.03919 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.015921 0.001800 NO RMS Displacement 0.003247 0.001200 NO Predicted change in Energy=-1.006411D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719283 2.407465 0.701176 2 6 0 0.717298 2.408121 -0.702293 3 6 0 -0.101229 1.501894 1.367338 4 6 0 -0.104348 1.503295 -1.367370 5 6 0 1.069711 -0.347552 0.699242 6 6 0 1.071334 -0.347781 -0.698560 7 6 0 -1.455174 1.154768 -0.778257 8 1 0 -0.003153 1.374990 -2.442441 9 6 0 -1.454290 1.157259 0.780117 10 1 0 -1.821407 0.206139 -1.180500 11 1 0 -2.158360 1.916140 -1.140590 12 1 0 -1.824366 0.211587 1.185797 13 1 0 -2.153374 1.923283 1.140538 14 1 0 0.000272 1.373334 2.442132 15 6 0 0.126432 -1.399855 1.137598 16 1 0 1.896505 -0.079631 1.340549 17 6 0 0.129692 -1.399959 -1.139386 18 1 0 1.898202 -0.077050 -1.338517 19 8 0 -0.485206 -1.936595 -0.001580 20 1 0 1.509040 2.927697 1.238505 21 1 0 1.505389 2.929328 -1.241129 22 8 0 -0.148762 -1.784330 -2.243862 23 8 0 -0.154828 -1.783834 2.241494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403471 0.000000 3 C 1.391786 2.403041 0.000000 4 C 2.403076 1.391452 2.734710 0.000000 5 C 2.777214 3.111628 2.288647 3.012463 0.000000 6 C 3.110398 2.778552 3.010670 2.292600 1.397803 7 C 2.913114 2.509243 2.560710 1.514351 3.288618 8 H 3.386775 2.148144 3.813153 1.087419 3.740102 9 C 2.508717 2.911699 1.514719 2.560036 2.939655 10 H 3.852486 3.394471 3.336087 2.160053 3.492645 11 H 3.451714 2.950180 3.270029 2.107329 4.350831 12 H 3.395127 3.853531 2.160335 3.338507 2.987482 13 H 2.946121 3.445556 2.107203 3.265655 3.967330 14 H 2.148798 3.387082 1.087205 3.813154 2.672604 15 C 3.877837 4.270246 2.919718 3.841407 1.479619 16 H 2.824941 3.428213 2.548113 3.720470 1.080114 17 C 4.269866 3.877861 3.841580 2.921581 2.317703 18 H 3.423888 2.824073 3.716509 2.551182 2.216311 19 O 4.562403 4.562190 3.720831 3.720656 2.331089 20 H 1.087695 2.159517 2.154642 3.379723 3.348294 21 H 2.159364 1.087698 3.379776 2.154242 3.833119 22 O 5.195950 4.550070 4.882857 3.402747 3.494406 23 O 4.550124 5.196053 3.400446 4.881768 2.437404 6 7 8 9 10 6 C 0.000000 7 C 2.940620 0.000000 8 H 2.676487 2.219543 0.000000 9 C 3.290958 1.558376 3.540916 0.000000 10 H 2.984467 1.093537 2.502949 2.209847 0.000000 11 H 3.968835 1.097927 2.575379 2.181910 1.743340 12 H 3.499824 2.209841 4.223083 1.093539 2.366305 13 H 4.351868 2.181713 4.214476 1.097914 2.906201 14 H 3.738096 3.540763 4.884575 2.219174 4.219518 15 C 2.317580 3.563435 4.531361 3.027425 3.427371 16 H 2.216028 4.152931 4.476119 3.615495 4.501136 17 C 1.479221 3.028010 3.068541 3.568312 2.527455 18 H 1.080070 3.616130 2.634809 4.153472 3.733719 19 O 2.330865 3.331755 4.142074 3.334982 2.786862 20 H 3.830478 3.999647 4.271650 3.482226 4.934607 21 H 3.349959 3.482563 2.476856 3.998170 4.299652 22 O 2.437266 3.534545 3.168902 4.416084 2.808994 23 O 3.494229 4.409668 5.651585 3.531890 4.295058 11 12 13 14 15 11 H 0.000000 12 H 2.903296 0.000000 13 H 2.281145 1.743616 0.000000 14 H 4.217847 2.501467 2.575807 0.000000 15 C 4.626688 2.530747 4.029983 3.067295 0.000000 16 H 5.155685 3.735457 4.522520 2.630645 2.217508 17 C 4.028858 3.438298 4.631887 4.531575 2.276986 18 H 4.524122 4.506992 5.153864 4.472031 3.319658 19 O 4.352052 2.796051 4.357279 4.142831 1.399971 20 H 4.487000 4.300189 3.798911 2.478133 4.544171 21 H 3.802593 4.935924 4.480068 4.272342 5.128517 22 O 4.353065 4.307423 5.405463 5.652574 3.414356 23 O 5.398374 2.807767 4.353045 3.167337 1.202136 16 17 18 19 20 16 H 0.000000 17 C 3.318881 0.000000 18 H 2.679068 2.217514 0.000000 19 O 3.304872 1.400243 3.305442 0.000000 20 H 3.033902 5.126946 3.977561 5.401497 0.000000 21 H 3.983951 4.543745 3.033495 5.401496 2.479637 22 O 4.465100 1.202142 2.815052 2.272490 6.089203 23 O 2.814956 3.414478 4.465929 2.272414 5.096368 21 22 23 21 H 0.000000 22 O 5.095121 0.000000 23 O 6.090885 4.485360 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333584 0.698559 -0.702967 2 6 0 -2.332965 -0.704907 -0.699203 3 6 0 -1.410924 1.366537 0.096766 4 6 0 -1.409856 -1.368165 0.103355 5 6 0 0.413138 0.698520 -1.113380 6 6 0 0.414558 -0.699283 -1.113249 7 6 0 -1.032476 -0.777030 1.445519 8 1 0 -1.282844 -2.443254 0.000740 9 6 0 -1.036354 0.781338 1.442728 10 1 0 -0.075735 -1.177999 1.791486 11 1 0 -1.778017 -1.139113 2.165594 12 1 0 -0.083195 1.188294 1.791586 13 1 0 -1.787270 1.142000 2.157895 14 1 0 -1.285551 2.441310 -0.008866 15 6 0 1.485372 1.138975 -0.193822 16 1 0 0.126691 1.338543 -1.934942 17 6 0 1.487404 -1.138011 -0.194219 18 1 0 0.126425 -1.340525 -1.933212 19 8 0 2.036321 0.001036 0.407400 20 1 0 -2.871383 1.234436 -1.481869 21 1 0 -2.870757 -1.245191 -1.475063 22 8 0 1.878725 -2.241803 0.077177 23 8 0 1.874423 2.243554 0.077609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959230 0.8576873 0.6606342 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1748897122 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001169 -0.000176 -0.001158 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310268 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 -0.000185831 -0.000172279 0.000116033 2 6 -0.000037683 -0.000030781 0.000045568 3 6 0.000034322 0.000157826 -0.000365324 4 6 0.000139283 0.000036832 0.000036650 5 6 -0.000001653 0.000010847 0.000033775 6 6 -0.000012692 0.000010845 -0.000053675 7 6 -0.000010074 -0.000030179 0.000025970 8 1 -0.000031470 -0.000010485 -0.000032256 9 6 0.000025566 0.000007404 0.000036735 10 1 -0.000012286 0.000026910 -0.000015802 11 1 0.000003041 0.000017191 0.000011242 12 1 -0.000001107 0.000011056 -0.000009264 13 1 -0.000009009 -0.000005180 0.000014992 14 1 0.000065595 0.000010785 0.000162985 15 6 0.000021671 0.000035633 0.000074272 16 1 -0.000003633 0.000001189 0.000027266 17 6 0.000000221 0.000057623 -0.000081360 18 1 0.000016136 -0.000024740 -0.000022223 19 8 0.000000417 -0.000001553 0.000010905 20 1 0.000006302 -0.000004597 -0.000004214 21 1 0.000011521 -0.000025857 -0.000009166 22 8 -0.000009352 -0.000041903 -0.000011861 23 8 -0.000009287 -0.000036587 0.000008750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365324 RMS 0.000069266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254683 RMS 0.000031004 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 20 22 23 24 25 26 27 28 29 30 31 32 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02752 0.00096 0.00371 0.01085 0.01244 Eigenvalues --- 0.01410 0.01546 0.01934 0.02330 0.02581 Eigenvalues --- 0.02804 0.02912 0.03263 0.03479 0.03824 Eigenvalues --- 0.03849 0.03949 0.04006 0.04083 0.04373 Eigenvalues --- 0.04519 0.04995 0.05617 0.05836 0.07052 Eigenvalues --- 0.07127 0.07241 0.07770 0.08021 0.08571 Eigenvalues --- 0.10647 0.10720 0.10850 0.11116 0.11655 Eigenvalues --- 0.12377 0.16093 0.16770 0.18719 0.21151 Eigenvalues --- 0.21296 0.22404 0.23708 0.24903 0.26373 Eigenvalues --- 0.27696 0.28476 0.28961 0.28978 0.29162 Eigenvalues --- 0.29447 0.29480 0.30025 0.30532 0.31701 Eigenvalues --- 0.34382 0.34557 0.35104 0.37222 0.38585 Eigenvalues --- 0.74362 0.78522 0.981261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D15 D9 D12 1 0.56305 0.56289 -0.14736 0.14720 -0.14209 D44 D6 D58 D26 D60 1 0.14066 0.13807 -0.13363 -0.12941 0.12749 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.29417 0.05529 0.00001 -0.02752 2 R2 -0.05472 -0.10395 0.00002 0.00096 3 R3 -0.00264 0.00157 0.00001 0.00371 4 R4 -0.05487 -0.06403 0.00001 0.01085 5 R5 -0.00264 0.00048 -0.00002 0.01244 6 R6 -0.28101 0.56289 0.00002 0.01410 7 R7 -0.02560 -0.00561 0.00000 0.01546 8 R8 -0.17119 0.01405 -0.00002 0.01934 9 R9 -0.27906 0.56305 0.00000 0.02330 10 R10 -0.02575 -0.00977 0.00002 0.02581 11 R11 -0.17109 0.01002 0.00005 0.02804 12 R12 0.08244 -0.10035 0.00001 0.02912 13 R13 -0.01415 -0.00737 -0.00001 0.03263 14 R14 -0.01978 -0.00183 -0.00002 0.03479 15 R15 -0.01433 -0.00735 0.00005 0.03824 16 R16 -0.01980 -0.00071 -0.00002 0.03849 17 R17 0.02531 0.00775 0.00001 0.03949 18 R18 -0.01311 0.00228 -0.00001 0.04006 19 R19 -0.01026 0.00140 0.00002 0.04083 20 R20 -0.01311 0.00159 0.00000 0.04373 21 R21 -0.01026 0.00188 -0.00001 0.04519 22 R22 -0.09899 0.00171 0.00001 0.04995 23 R23 -0.05010 0.00122 -0.00002 0.05617 24 R24 -0.09885 0.00154 -0.00001 0.05836 25 R25 -0.05009 0.00142 0.00001 0.07052 26 A1 -0.02171 0.03138 0.00000 0.07127 27 A2 0.00875 -0.02287 0.00001 0.07241 28 A3 -0.00710 -0.00984 0.00002 0.07770 29 A4 -0.02158 0.02246 0.00001 0.08021 30 A5 0.00872 -0.01724 0.00002 0.08571 31 A6 -0.00718 -0.00586 0.00005 0.10647 32 A7 -0.05820 -0.04604 0.00002 0.10720 33 A8 0.01065 0.03370 0.00000 0.10850 34 A9 -0.10935 0.02395 0.00002 0.11116 35 A10 0.00812 -0.06769 0.00003 0.11655 36 A11 -0.01736 -0.02544 0.00004 0.12377 37 A12 0.12678 0.00352 -0.00006 0.16093 38 A13 -0.05856 -0.05020 0.00008 0.16770 39 A14 0.01091 0.03065 0.00005 0.18719 40 A15 -0.10968 0.02417 -0.00007 0.21151 41 A16 0.00769 -0.06672 0.00002 0.21296 42 A17 -0.01734 -0.02160 0.00001 0.22404 43 A18 0.12694 0.00561 0.00003 0.23708 44 A19 0.02710 -0.01460 -0.00001 0.24903 45 A20 -0.06047 -0.06309 0.00011 0.26373 46 A21 -0.07763 -0.05325 0.00000 0.27696 47 A22 -0.03412 0.01744 0.00000 0.28476 48 A23 0.06877 0.02456 -0.00002 0.28961 49 A24 0.02483 0.02657 -0.00001 0.28978 50 A25 0.02670 -0.01655 -0.00002 0.29162 51 A26 -0.06094 -0.05174 -0.00002 0.29447 52 A27 -0.07755 -0.04329 -0.00003 0.29480 53 A28 -0.03406 0.01595 0.00013 0.30025 54 A29 0.06875 0.02023 0.00000 0.30532 55 A30 0.02478 0.02185 0.00020 0.31701 56 A31 0.02583 0.01646 0.00006 0.34382 57 A32 -0.07576 0.00707 0.00002 0.34557 58 A33 0.05170 -0.01681 -0.00009 0.35104 59 A34 0.05125 0.00600 -0.00001 0.37222 60 A35 -0.04727 -0.01403 0.00019 0.38585 61 A36 -0.00817 -0.00170 -0.00001 0.74362 62 A37 0.02589 0.02051 0.00004 0.78522 63 A38 -0.07586 0.00596 -0.00003 0.98126 64 A39 0.05166 -0.01627 0.000001000.00000 65 A40 0.05136 -0.00052 0.000001000.00000 66 A41 -0.04740 -0.00989 0.000001000.00000 67 A42 -0.00808 -0.00265 0.000001000.00000 68 A43 0.01128 -0.00872 0.000001000.00000 69 A44 -0.19903 0.00894 0.000001000.00000 70 A45 0.18514 -0.00010 0.000001000.00000 71 A46 0.01126 -0.00834 0.000001000.00000 72 A47 -0.19894 0.00838 0.000001000.00000 73 A48 0.18505 0.00010 0.000001000.00000 74 A49 0.03433 -0.01183 0.000001000.00000 75 D1 -0.00016 0.00092 0.000001000.00000 76 D2 0.08952 0.00452 0.000001000.00000 77 D3 -0.08987 -0.00629 0.000001000.00000 78 D4 -0.00019 -0.00269 0.000001000.00000 79 D5 0.01161 0.03901 0.000001000.00000 80 D6 0.03450 0.13807 0.000001000.00000 81 D7 -0.06705 -0.01341 0.000001000.00000 82 D8 0.09948 0.04814 0.000001000.00000 83 D9 0.12238 0.14720 0.000001000.00000 84 D10 0.02082 -0.00427 0.000001000.00000 85 D11 -0.01116 -0.04084 0.000001000.00000 86 D12 -0.03481 -0.14209 0.000001000.00000 87 D13 0.06735 0.00950 0.000001000.00000 88 D14 -0.09900 -0.04611 0.000001000.00000 89 D15 -0.12264 -0.14736 0.000001000.00000 90 D16 -0.02048 0.00423 0.000001000.00000 91 D17 -0.03932 0.00303 0.000001000.00000 92 D18 0.01351 0.01320 0.000001000.00000 93 D19 0.01064 0.00398 0.000001000.00000 94 D20 -0.04065 0.01361 0.000001000.00000 95 D21 0.01217 0.02377 0.000001000.00000 96 D22 0.00930 0.01455 0.000001000.00000 97 D23 0.08925 -0.00661 0.000001000.00000 98 D24 0.14207 0.00356 0.000001000.00000 99 D25 0.13920 -0.00566 0.000001000.00000 100 D26 -0.01634 -0.12941 0.000001000.00000 101 D27 0.01176 -0.10939 0.000001000.00000 102 D28 -0.00685 -0.11850 0.000001000.00000 103 D29 0.04445 -0.04359 0.000001000.00000 104 D30 0.07255 -0.02357 0.000001000.00000 105 D31 0.05395 -0.03267 0.000001000.00000 106 D32 0.02325 0.02158 0.000001000.00000 107 D33 0.05135 0.04160 0.000001000.00000 108 D34 0.03275 0.03250 0.000001000.00000 109 D35 0.04014 -0.00681 0.000001000.00000 110 D36 -0.01278 -0.01456 0.000001000.00000 111 D37 -0.00981 -0.00674 0.000001000.00000 112 D38 0.04123 -0.01375 0.000001000.00000 113 D39 -0.01169 -0.02150 0.000001000.00000 114 D40 -0.00871 -0.01368 0.000001000.00000 115 D41 -0.08870 0.00293 0.000001000.00000 116 D42 -0.14162 -0.00482 0.000001000.00000 117 D43 -0.13865 0.00300 0.000001000.00000 118 D44 0.01797 0.14066 0.000001000.00000 119 D45 -0.01004 0.11422 0.000001000.00000 120 D46 0.00863 0.12195 0.000001000.00000 121 D47 -0.04348 0.04950 0.000001000.00000 122 D48 -0.07149 0.02306 0.000001000.00000 123 D49 -0.05281 0.03080 0.000001000.00000 124 D50 -0.02270 -0.01015 0.000001000.00000 125 D51 -0.05071 -0.03659 0.000001000.00000 126 D52 -0.03204 -0.02885 0.000001000.00000 127 D53 -0.00062 -0.00214 0.000001000.00000 128 D54 0.07061 0.05626 0.000001000.00000 129 D55 -0.04765 -0.06387 0.000001000.00000 130 D56 -0.07129 -0.07191 0.000001000.00000 131 D57 -0.00007 -0.01350 0.000001000.00000 132 D58 -0.11832 -0.13363 0.000001000.00000 133 D59 0.04600 0.06908 0.000001000.00000 134 D60 0.11723 0.12749 0.000001000.00000 135 D61 -0.00103 0.00735 0.000001000.00000 136 D62 -0.05199 -0.00548 0.000001000.00000 137 D63 0.08534 -0.01201 0.000001000.00000 138 D64 -0.04735 0.03029 0.000001000.00000 139 D65 0.08998 0.02376 0.000001000.00000 140 D66 -0.17224 -0.09836 0.000001000.00000 141 D67 -0.03491 -0.10489 0.000001000.00000 142 D68 0.05261 0.02614 0.000001000.00000 143 D69 -0.08477 0.03332 0.000001000.00000 144 D70 0.04745 -0.00768 0.000001000.00000 145 D71 -0.08992 -0.00050 0.000001000.00000 146 D72 0.17311 0.10192 0.000001000.00000 147 D73 0.03574 0.10909 0.000001000.00000 148 D74 -0.00117 -0.00378 0.000001000.00000 149 D75 0.03897 -0.02760 0.000001000.00000 150 D76 0.04800 -0.01797 0.000001000.00000 151 D77 -0.04132 0.02354 0.000001000.00000 152 D78 -0.00119 -0.00028 0.000001000.00000 153 D79 0.00784 0.00935 0.000001000.00000 154 D80 -0.05044 0.01633 0.000001000.00000 155 D81 -0.01030 -0.00749 0.000001000.00000 156 D82 -0.00128 0.00214 0.000001000.00000 157 D83 0.08234 -0.03713 0.000001000.00000 158 D84 -0.04580 -0.03114 0.000001000.00000 159 D85 -0.08239 0.02876 0.000001000.00000 160 D86 0.04577 0.02221 0.000001000.00000 RFO step: Lambda0=5.039649262D-09 Lambda=-1.24606103D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00209418 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65218 -0.00002 0.00000 0.00003 0.00003 2.65221 R2 2.63010 -0.00025 0.00000 -0.00062 -0.00062 2.62948 R3 2.05545 0.00000 0.00000 0.00001 0.00001 2.05546 R4 2.62946 -0.00008 0.00000 -0.00009 -0.00009 2.62937 R5 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R6 4.32492 0.00000 0.00000 0.00145 0.00145 4.32637 R7 2.86240 -0.00004 0.00000 -0.00026 -0.00026 2.86214 R8 2.05452 0.00017 0.00000 0.00049 0.00049 2.05501 R9 4.33239 -0.00002 0.00000 -0.00191 -0.00191 4.33048 R10 2.86171 0.00003 0.00000 0.00025 0.00025 2.86196 R11 2.05492 0.00003 0.00000 0.00009 0.00009 2.05502 R12 2.64147 0.00008 0.00000 0.00016 0.00016 2.64163 R13 2.79607 0.00000 0.00000 -0.00022 -0.00022 2.79585 R14 2.04112 0.00001 0.00000 0.00002 0.00002 2.04114 R15 2.79532 0.00000 0.00000 0.00024 0.00024 2.79556 R16 2.04104 0.00002 0.00000 0.00008 0.00008 2.04112 R17 2.94490 0.00000 0.00000 -0.00002 -0.00002 2.94489 R18 2.06649 -0.00001 0.00000 -0.00002 -0.00002 2.06646 R19 2.07478 0.00001 0.00000 0.00002 0.00002 2.07480 R20 2.06649 -0.00001 0.00000 -0.00003 -0.00003 2.06646 R21 2.07476 0.00001 0.00000 0.00002 0.00002 2.07478 R22 2.64556 0.00003 0.00000 0.00022 0.00022 2.64578 R23 2.27171 0.00002 0.00000 0.00000 0.00000 2.27171 R24 2.64608 0.00005 0.00000 0.00001 0.00001 2.64609 R25 2.27172 0.00003 0.00000 0.00001 0.00001 2.27173 A1 2.06930 0.00005 0.00000 0.00019 0.00019 2.06948 A2 2.08841 -0.00003 0.00000 -0.00018 -0.00018 2.08823 A3 2.09764 -0.00002 0.00000 -0.00014 -0.00014 2.09750 A4 2.06975 0.00000 0.00000 -0.00020 -0.00020 2.06955 A5 2.08816 0.00002 0.00000 0.00006 0.00006 2.08822 A6 2.09747 -0.00002 0.00000 0.00006 0.00006 2.09753 A7 1.65534 -0.00002 0.00000 -0.00064 -0.00065 1.65469 A8 2.08186 0.00002 0.00000 0.00067 0.00067 2.08253 A9 2.08872 -0.00003 0.00000 -0.00052 -0.00052 2.08820 A10 1.73148 0.00004 0.00000 -0.00032 -0.00032 1.73116 A11 1.71658 -0.00001 0.00000 -0.00009 -0.00009 1.71648 A12 2.02611 0.00001 0.00000 0.00031 0.00031 2.02642 A13 1.65368 -0.00002 0.00000 0.00052 0.00052 1.65420 A14 2.08340 -0.00004 0.00000 -0.00059 -0.00060 2.08281 A15 2.08785 0.00004 0.00000 0.00032 0.00032 2.08817 A16 1.72959 0.00004 0.00000 0.00065 0.00065 1.73024 A17 1.71674 -0.00001 0.00000 0.00012 0.00013 1.71686 A18 2.02691 -0.00001 0.00000 -0.00029 -0.00029 2.02662 A19 1.86779 -0.00001 0.00000 -0.00055 -0.00055 1.86723 A20 1.73358 0.00001 0.00000 -0.00064 -0.00064 1.73293 A21 1.58866 0.00000 0.00000 0.00033 0.00033 1.58900 A22 1.87223 0.00001 0.00000 0.00020 0.00020 1.87243 A23 2.20544 0.00000 0.00000 0.00021 0.00021 2.20565 A24 2.08117 -0.00001 0.00000 -0.00001 -0.00001 2.08117 A25 1.86607 -0.00003 0.00000 0.00047 0.00047 1.86653 A26 1.73243 0.00002 0.00000 0.00079 0.00079 1.73322 A27 1.58815 0.00001 0.00000 -0.00009 -0.00008 1.58807 A28 1.87275 0.00001 0.00000 -0.00014 -0.00014 1.87262 A29 2.20603 0.00000 0.00000 -0.00006 -0.00006 2.20597 A30 2.08181 -0.00001 0.00000 -0.00039 -0.00039 2.08142 A31 1.96942 -0.00001 0.00000 0.00012 0.00012 1.96953 A32 1.93403 -0.00001 0.00000 0.00003 0.00003 1.93406 A33 1.85805 0.00001 0.00000 -0.00031 -0.00031 1.85774 A34 1.94917 0.00002 0.00000 0.00013 0.00013 1.94930 A35 1.90633 -0.00001 0.00000 -0.00016 -0.00016 1.90617 A36 1.83971 0.00000 0.00000 0.00017 0.00017 1.83988 A37 1.96985 -0.00002 0.00000 -0.00023 -0.00023 1.96962 A38 1.93397 0.00002 0.00000 0.00013 0.00013 1.93410 A39 1.85748 0.00000 0.00000 0.00022 0.00022 1.85770 A40 1.94916 0.00000 0.00000 0.00003 0.00003 1.94919 A41 1.90607 0.00001 0.00000 0.00011 0.00011 1.90619 A42 1.84014 -0.00001 0.00000 -0.00026 -0.00026 1.83988 A43 1.88612 -0.00003 0.00000 -0.00015 -0.00015 1.88597 A44 2.27624 0.00005 0.00000 0.00027 0.00027 2.27652 A45 2.12062 -0.00001 0.00000 -0.00012 -0.00012 2.12050 A46 1.88598 -0.00004 0.00000 -0.00006 -0.00006 1.88593 A47 2.27665 0.00005 0.00000 0.00008 0.00008 2.27673 A48 2.12035 -0.00001 0.00000 -0.00002 -0.00002 2.12033 A49 1.89908 0.00005 0.00000 0.00010 0.00010 1.89918 D1 -0.00039 0.00000 0.00000 0.00078 0.00078 0.00039 D2 -2.89135 0.00000 0.00000 0.00112 0.00112 -2.89023 D3 2.89046 0.00000 0.00000 0.00018 0.00018 2.89064 D4 -0.00050 0.00000 0.00000 0.00052 0.00052 0.00002 D5 1.18270 0.00002 0.00000 -0.00037 -0.00037 1.18233 D6 -0.62183 -0.00002 0.00000 0.00024 0.00024 -0.62159 D7 2.97129 -0.00001 0.00000 -0.00098 -0.00098 2.97031 D8 -1.70679 0.00002 0.00000 0.00024 0.00024 -1.70655 D9 2.77187 -0.00001 0.00000 0.00085 0.00085 2.77272 D10 0.08181 -0.00001 0.00000 -0.00037 -0.00037 0.08143 D11 -1.18110 -0.00003 0.00000 -0.00055 -0.00055 -1.18166 D12 0.62056 -0.00001 0.00000 0.00038 0.00038 0.62095 D13 -2.96870 -0.00002 0.00000 -0.00108 -0.00108 -2.96979 D14 1.70848 -0.00003 0.00000 -0.00089 -0.00089 1.70759 D15 -2.77304 0.00000 0.00000 0.00005 0.00005 -2.77299 D16 -0.07912 -0.00001 0.00000 -0.00142 -0.00142 -0.08054 D17 -1.01351 -0.00001 0.00000 -0.00241 -0.00241 -1.01591 D18 -2.95783 -0.00003 0.00000 -0.00221 -0.00221 -2.96004 D19 1.23319 -0.00001 0.00000 -0.00219 -0.00219 1.23100 D20 1.09363 0.00001 0.00000 -0.00193 -0.00193 1.09170 D21 -0.85069 0.00000 0.00000 -0.00173 -0.00173 -0.85242 D22 -2.94285 0.00001 0.00000 -0.00171 -0.00172 -2.94457 D23 -3.12486 0.00003 0.00000 -0.00171 -0.00171 -3.12658 D24 1.21400 0.00001 0.00000 -0.00151 -0.00151 1.21249 D25 -0.87816 0.00003 0.00000 -0.00149 -0.00149 -0.87966 D26 0.59116 0.00000 0.00000 -0.00289 -0.00289 0.58828 D27 2.79194 0.00000 0.00000 -0.00292 -0.00292 2.78902 D28 -1.49930 0.00000 0.00000 -0.00304 -0.00304 -1.50234 D29 -1.16974 -0.00001 0.00000 -0.00211 -0.00211 -1.17185 D30 1.03103 0.00000 0.00000 -0.00215 -0.00215 1.02889 D31 3.02298 -0.00001 0.00000 -0.00227 -0.00226 3.02071 D32 -2.98621 -0.00001 0.00000 -0.00192 -0.00192 -2.98813 D33 -0.78544 -0.00001 0.00000 -0.00196 -0.00196 -0.78739 D34 1.20651 -0.00001 0.00000 -0.00207 -0.00207 1.20444 D35 1.01694 -0.00003 0.00000 -0.00232 -0.00232 1.01462 D36 2.96087 -0.00002 0.00000 -0.00202 -0.00202 2.95886 D37 -1.22973 -0.00003 0.00000 -0.00234 -0.00234 -1.23207 D38 -1.09104 0.00000 0.00000 -0.00195 -0.00195 -1.09299 D39 0.85290 0.00001 0.00000 -0.00165 -0.00165 0.85125 D40 2.94548 0.00000 0.00000 -0.00198 -0.00198 2.94350 D41 3.12707 0.00000 0.00000 -0.00185 -0.00185 3.12522 D42 -1.21218 0.00001 0.00000 -0.00155 -0.00155 -1.21373 D43 0.88040 0.00000 0.00000 -0.00187 -0.00187 0.87853 D44 -0.58472 0.00001 0.00000 -0.00299 -0.00299 -0.58771 D45 -2.78522 -0.00001 0.00000 -0.00328 -0.00328 -2.78850 D46 1.50618 0.00000 0.00000 -0.00332 -0.00332 1.50286 D47 1.17350 0.00001 0.00000 -0.00214 -0.00214 1.17136 D48 -1.02700 -0.00001 0.00000 -0.00243 -0.00243 -1.02942 D49 -3.01878 -0.00001 0.00000 -0.00248 -0.00248 -3.02126 D50 2.98936 0.00001 0.00000 -0.00173 -0.00173 2.98763 D51 0.78886 -0.00001 0.00000 -0.00202 -0.00202 0.78684 D52 -1.20292 0.00000 0.00000 -0.00206 -0.00206 -1.20499 D53 -0.00197 0.00001 0.00000 0.00267 0.00267 0.00069 D54 -1.84712 0.00000 0.00000 0.00164 0.00164 -1.84548 D55 1.81815 0.00000 0.00000 0.00292 0.00292 1.82107 D56 1.84495 0.00002 0.00000 0.00180 0.00180 1.84675 D57 -0.00020 0.00001 0.00000 0.00078 0.00078 0.00058 D58 -2.61811 0.00001 0.00000 0.00205 0.00205 -2.61606 D59 -1.82393 0.00001 0.00000 0.00258 0.00258 -1.82135 D60 2.61411 0.00000 0.00000 0.00156 0.00156 2.61566 D61 -0.00380 0.00000 0.00000 0.00283 0.00283 -0.00098 D62 1.86671 0.00000 0.00000 -0.00161 -0.00161 1.86510 D63 -1.25303 -0.00001 0.00000 -0.00179 -0.00179 -1.25483 D64 -0.07410 0.00000 0.00000 -0.00081 -0.00081 -0.07491 D65 3.08934 -0.00001 0.00000 -0.00100 -0.00100 3.08835 D66 -2.73274 0.00000 0.00000 -0.00160 -0.00160 -2.73434 D67 0.43070 -0.00001 0.00000 -0.00178 -0.00178 0.42892 D68 -1.86422 0.00001 0.00000 -0.00126 -0.00126 -1.86548 D69 1.25534 0.00003 0.00000 -0.00082 -0.00081 1.25452 D70 0.07441 -0.00001 0.00000 -0.00048 -0.00048 0.07394 D71 -3.08921 0.00000 0.00000 -0.00003 -0.00003 -3.08924 D72 2.73634 -0.00001 0.00000 -0.00153 -0.00153 2.73481 D73 -0.42728 0.00000 0.00000 -0.00109 -0.00109 -0.42837 D74 -0.00429 0.00001 0.00000 0.00401 0.00401 -0.00028 D75 -2.19689 0.00000 0.00000 0.00399 0.00399 -2.19289 D76 2.05796 0.00000 0.00000 0.00422 0.00422 2.06218 D77 2.18806 0.00002 0.00000 0.00425 0.00425 2.19231 D78 -0.00454 0.00000 0.00000 0.00423 0.00423 -0.00031 D79 -2.03288 0.00001 0.00000 0.00446 0.00446 -2.02842 D80 -2.06715 0.00002 0.00000 0.00443 0.00443 -2.06272 D81 2.02343 0.00000 0.00000 0.00442 0.00442 2.02785 D82 -0.00490 0.00001 0.00000 0.00464 0.00464 -0.00026 D83 0.12195 0.00000 0.00000 0.00052 0.00052 0.12247 D84 -3.03916 0.00001 0.00000 0.00069 0.00069 -3.03847 D85 -0.12206 0.00001 0.00000 -0.00005 -0.00005 -0.12211 D86 3.03919 -0.00001 0.00000 -0.00045 -0.00045 3.03875 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.008706 0.001800 NO RMS Displacement 0.002094 0.001200 NO Predicted change in Energy=-6.205277D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718228 2.407397 0.701648 2 6 0 0.718028 2.407931 -0.701841 3 6 0 -0.102532 1.501896 1.366914 4 6 0 -0.103217 1.503330 -1.367620 5 6 0 1.070674 -0.347103 0.698918 6 6 0 1.070366 -0.347883 -0.698971 7 6 0 -1.455033 1.156421 -0.779480 8 1 0 -0.001795 1.375228 -2.442742 9 6 0 -1.454718 1.155813 0.778886 10 1 0 -1.823288 0.209502 -1.183868 11 1 0 -2.156225 1.920315 -1.140391 12 1 0 -1.823115 0.208652 1.182575 13 1 0 -2.155554 1.919594 1.140693 14 1 0 -0.001155 1.373297 2.441980 15 6 0 0.128699 -1.399587 1.139239 16 1 0 1.897879 -0.077879 1.339168 17 6 0 0.127744 -1.400143 -1.137926 18 1 0 1.896827 -0.078631 -1.340149 19 8 0 -0.485106 -1.936456 0.001144 20 1 0 1.507513 2.927538 1.239768 21 1 0 1.507173 2.928473 -1.239778 22 8 0 -0.152513 -1.785042 -2.241766 23 8 0 -0.150221 -1.783949 2.243597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403489 0.000000 3 C 1.391459 2.402908 0.000000 4 C 2.402910 1.391405 2.734535 0.000000 5 C 2.776957 3.110739 2.289417 3.012092 0.000000 6 C 3.110836 2.778248 3.010856 2.291589 1.397889 7 C 2.912343 2.508884 2.560394 1.514484 3.290203 8 H 3.386886 2.148339 3.813093 1.087467 3.739872 9 C 2.508809 2.912246 1.514581 2.560237 2.939856 10 H 3.852949 3.394662 3.337330 2.160186 3.497099 11 H 3.448599 2.948123 3.267921 2.107215 4.351680 12 H 3.394730 3.852955 2.160293 3.337325 2.986101 13 H 2.947768 3.448316 2.107260 3.267568 3.967572 14 H 2.148402 3.386931 1.087466 3.813185 2.673361 15 C 3.877133 4.270139 2.919574 3.842533 1.479501 16 H 2.823934 3.425933 2.549138 3.719047 1.080126 17 C 4.269668 3.878149 3.840453 2.921688 2.317759 18 H 3.426130 2.824889 3.718023 2.550203 2.216394 19 O 4.561553 4.562392 3.719402 3.721758 2.330961 20 H 1.087700 2.159427 2.154267 3.379540 3.347629 21 H 2.159418 1.087699 3.379514 2.154236 3.831249 22 O 5.196001 4.550851 4.881499 3.402934 3.494493 23 O 4.549636 5.196280 3.401121 4.883575 2.437446 6 7 8 9 10 6 C 0.000000 7 C 2.940587 0.000000 8 H 2.675702 2.219509 0.000000 9 C 3.289561 1.558366 3.540907 0.000000 10 H 2.986476 1.093525 2.502303 2.209921 0.000000 11 H 3.968686 1.097936 2.575813 2.181789 1.743451 12 H 3.496023 2.209843 4.221496 1.093524 2.366443 13 H 4.351135 2.181795 4.216162 1.097924 2.904892 14 H 3.738475 3.540988 4.884723 2.219465 4.221535 15 C 2.317722 3.566913 4.532904 3.027727 3.434567 16 H 2.216233 4.153815 4.474721 3.616050 4.505040 17 C 1.479347 3.028149 3.069529 3.565286 2.529742 18 H 1.080113 3.615891 2.633284 4.152953 3.734529 19 O 2.330926 3.334069 4.144082 3.332740 2.792869 20 H 3.831213 3.998862 4.271834 3.482274 4.935177 21 H 3.349296 3.482342 2.477233 3.998766 4.299756 22 O 2.437433 3.533701 3.170239 4.412336 2.808709 23 O 3.494399 4.414443 5.653690 3.534019 4.303547 11 12 13 14 15 11 H 0.000000 12 H 2.904638 0.000000 13 H 2.281084 1.743443 0.000000 14 H 4.216270 2.502406 2.575504 0.000000 15 C 4.630264 2.529405 4.029241 3.066412 0.000000 16 H 5.155265 3.735294 4.523231 2.632193 2.217404 17 C 4.030132 3.432025 4.628846 4.530377 2.277166 18 H 4.523597 4.503847 5.154540 4.473805 3.319423 19 O 4.355505 2.790615 4.354089 4.140815 1.400088 20 H 4.483596 4.299848 3.800504 2.477308 4.542604 21 H 3.800888 4.935184 4.483308 4.271881 5.127574 22 O 4.354029 4.300214 5.401623 5.651150 3.414507 23 O 5.403425 2.809769 4.353618 3.166983 1.202139 16 17 18 19 20 16 H 0.000000 17 C 3.319300 0.000000 18 H 2.679317 2.217418 0.000000 19 O 3.305031 1.400249 3.305175 0.000000 20 H 3.032293 5.126989 3.980527 5.400292 0.000000 21 H 3.980172 4.544240 3.033905 5.401536 2.479546 22 O 4.465603 1.202146 2.815058 2.272485 6.089761 23 O 2.814850 3.414568 4.465619 2.272444 5.094494 21 22 23 21 H 0.000000 22 O 5.096643 0.000000 23 O 6.089974 4.485364 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332244 0.703760 -0.700863 2 6 0 -2.333868 -0.699727 -0.701662 3 6 0 -1.408677 1.367731 0.100589 4 6 0 -1.412226 -1.366801 0.099336 5 6 0 0.413981 0.699187 -1.112835 6 6 0 0.413679 -0.698701 -1.113551 7 6 0 -1.035687 -0.779922 1.443751 8 1 0 -1.287185 -2.441946 -0.005608 9 6 0 -1.033872 0.778443 1.444544 10 1 0 -0.081336 -1.185303 1.791138 11 1 0 -1.784510 -1.140766 2.161050 12 1 0 -0.078647 1.181137 1.792649 13 1 0 -1.782026 1.140317 2.162005 14 1 0 -1.281464 2.442772 -0.002774 15 6 0 1.486945 1.138012 -0.193541 16 1 0 0.127419 1.340252 -1.933561 17 6 0 1.485748 -1.139154 -0.194237 18 1 0 0.126106 -1.339065 -1.934454 19 8 0 2.036084 -0.000945 0.407683 20 1 0 -2.868924 1.242859 -1.478320 21 1 0 -2.871783 -1.236685 -1.479744 22 8 0 1.875762 -2.243493 0.076831 23 8 0 1.878113 2.241870 0.077791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958989 0.8576503 0.6606150 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1690010951 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000722 0.000049 0.000673 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310917 A.U. after 8 cycles NFock= 8 Conv=0.76D-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 0.000009293 -0.000010020 -0.000035295 2 6 -0.000014137 -0.000024909 0.000031394 3 6 -0.000014381 0.000005099 -0.000003714 4 6 0.000031554 0.000005977 0.000011452 5 6 0.000007242 -0.000009845 0.000004716 6 6 -0.000004736 0.000018575 -0.000028024 7 6 -0.000002067 0.000009338 -0.000006330 8 1 -0.000001310 -0.000001637 0.000005084 9 6 0.000001263 -0.000002093 0.000013544 10 1 0.000002250 0.000002027 0.000000170 11 1 -0.000002164 0.000000331 -0.000000834 12 1 -0.000002180 0.000004538 0.000001102 13 1 0.000002893 0.000002683 -0.000000031 14 1 0.000003151 0.000006252 -0.000002416 15 6 -0.000002905 0.000004468 0.000009184 16 1 -0.000001260 -0.000003386 0.000004891 17 6 -0.000007284 0.000004380 -0.000007083 18 1 0.000001029 -0.000005142 0.000001541 19 8 -0.000002061 0.000000930 -0.000001222 20 1 -0.000000219 0.000001138 0.000000026 21 1 0.000000005 -0.000001527 -0.000002359 22 8 0.000001112 -0.000002400 0.000002314 23 8 -0.000005089 -0.000004776 0.000001891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035295 RMS 0.000009940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031105 RMS 0.000004600 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 20 22 23 25 26 27 28 29 30 31 32 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02607 0.00123 0.00354 0.01127 0.01221 Eigenvalues --- 0.01411 0.01544 0.01938 0.02331 0.02573 Eigenvalues --- 0.02824 0.02914 0.03264 0.03462 0.03816 Eigenvalues --- 0.03884 0.03921 0.03978 0.04084 0.04373 Eigenvalues --- 0.04512 0.04996 0.05583 0.05847 0.07054 Eigenvalues --- 0.07126 0.07238 0.07774 0.08021 0.08580 Eigenvalues --- 0.10652 0.10720 0.10851 0.11123 0.11664 Eigenvalues --- 0.12383 0.16106 0.16770 0.18736 0.21164 Eigenvalues --- 0.21298 0.22407 0.23711 0.24917 0.26443 Eigenvalues --- 0.27714 0.28476 0.28966 0.28979 0.29173 Eigenvalues --- 0.29449 0.29484 0.30110 0.30533 0.32117 Eigenvalues --- 0.34462 0.34576 0.35239 0.37464 0.38941 Eigenvalues --- 0.74362 0.78538 0.980431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D15 D9 D12 1 0.56592 0.55606 -0.14580 0.14531 -0.14255 D44 D6 D58 D26 D60 1 0.14156 0.13837 -0.13311 -0.12837 0.12819 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.29417 0.06207 -0.00001 -0.02607 2 R2 -0.05489 -0.09928 0.00000 0.00123 3 R3 -0.00264 0.00128 0.00000 0.00354 4 R4 -0.05486 -0.07075 0.00000 0.01127 5 R5 -0.00264 0.00054 0.00000 0.01221 6 R6 -0.28065 0.56592 0.00000 0.01411 7 R7 -0.02564 -0.00703 0.00000 0.01544 8 R8 -0.17106 0.00936 -0.00001 0.01938 9 R9 -0.27957 0.55606 0.00000 0.02331 10 R10 -0.02571 -0.00971 0.00001 0.02573 11 R11 -0.17106 0.00535 0.00000 0.02824 12 R12 0.08249 -0.10075 0.00000 0.02914 13 R13 -0.01421 -0.00726 0.00000 0.03264 14 R14 -0.01977 -0.00184 0.00000 0.03462 15 R15 -0.01427 -0.00723 0.00000 0.03816 16 R16 -0.01978 -0.00069 0.00000 0.03884 17 R17 0.02530 0.00836 0.00000 0.03921 18 R18 -0.01312 0.00211 0.00000 0.03978 19 R19 -0.01025 0.00125 0.00000 0.04084 20 R20 -0.01312 0.00137 0.00000 0.04373 21 R21 -0.01026 0.00160 0.00000 0.04512 22 R22 -0.09893 0.00138 0.00000 0.04996 23 R23 -0.05009 0.00085 0.00001 0.05583 24 R24 -0.09884 -0.00074 -0.00001 0.05847 25 R25 -0.05009 0.00109 0.00000 0.07054 26 A1 -0.02169 0.02844 0.00000 0.07126 27 A2 0.00871 -0.02232 0.00000 0.07238 28 A3 -0.00716 -0.00696 -0.00001 0.07774 29 A4 -0.02162 0.02323 0.00000 0.08021 30 A5 0.00870 -0.01784 0.00000 0.08580 31 A6 -0.00717 -0.00555 0.00001 0.10652 32 A7 -0.05835 -0.05032 0.00000 0.10720 33 A8 0.01078 0.03396 0.00000 0.10851 34 A9 -0.10951 0.02382 0.00000 0.11123 35 A10 0.00807 -0.06510 0.00000 0.11664 36 A11 -0.01742 -0.02647 0.00001 0.12383 37 A12 0.12683 0.00446 -0.00001 0.16106 38 A13 -0.05843 -0.05179 0.00000 0.16770 39 A14 0.01081 0.03274 0.00000 0.18736 40 A15 -0.10956 0.02222 0.00000 0.21164 41 A16 0.00782 -0.06425 0.00000 0.21298 42 A17 -0.01730 -0.02517 0.00000 0.22407 43 A18 0.12688 0.00682 0.00000 0.23711 44 A19 0.02697 -0.01503 0.00000 0.24917 45 A20 -0.06074 -0.06478 0.00001 0.26443 46 A21 -0.07746 -0.05337 0.00000 0.27714 47 A22 -0.03407 0.01702 0.00000 0.28476 48 A23 0.06876 0.02572 0.00000 0.28966 49 A24 0.02478 0.02683 0.00000 0.28979 50 A25 0.02681 -0.01554 0.00000 0.29173 51 A26 -0.06063 -0.05191 0.00000 0.29449 52 A27 -0.07767 -0.04261 -0.00001 0.29484 53 A28 -0.03409 0.01538 0.00001 0.30110 54 A29 0.06881 0.02076 0.00000 0.30533 55 A30 0.02476 0.02115 -0.00001 0.32117 56 A31 0.02582 0.01666 0.00000 0.34462 57 A32 -0.07580 0.00599 0.00000 0.34576 58 A33 0.05168 -0.01519 0.00000 0.35239 59 A34 0.05134 0.00521 -0.00002 0.37464 60 A35 -0.04734 -0.01322 0.00002 0.38941 61 A36 -0.00814 -0.00237 0.00000 0.74362 62 A37 0.02586 0.02057 0.00000 0.78538 63 A38 -0.07579 0.00549 -0.00003 0.98043 64 A39 0.05166 -0.01589 0.000001000.00000 65 A40 0.05130 -0.00047 0.000001000.00000 66 A41 -0.04733 -0.00953 0.000001000.00000 67 A42 -0.00814 -0.00303 0.000001000.00000 68 A43 0.01123 -0.00849 0.000001000.00000 69 A44 -0.19894 0.00780 0.000001000.00000 70 A45 0.18513 0.00082 0.000001000.00000 71 A46 0.01126 -0.00759 0.000001000.00000 72 A47 -0.19890 0.00570 0.000001000.00000 73 A48 0.18507 0.00206 0.000001000.00000 74 A49 0.03434 -0.01240 0.000001000.00000 75 D1 0.00009 0.00066 0.000001000.00000 76 D2 0.08985 0.00211 0.000001000.00000 77 D3 -0.08976 -0.00402 0.000001000.00000 78 D4 -0.00001 -0.00257 0.000001000.00000 79 D5 0.01150 0.03976 0.000001000.00000 80 D6 0.03455 0.13837 0.000001000.00000 81 D7 -0.06715 -0.01643 0.000001000.00000 82 D8 0.09951 0.04669 0.000001000.00000 83 D9 0.12256 0.14531 0.000001000.00000 84 D10 0.02086 -0.00949 0.000001000.00000 85 D11 -0.01131 -0.04375 0.000001000.00000 86 D12 -0.03470 -0.14255 0.000001000.00000 87 D13 0.06721 0.01214 0.000001000.00000 88 D14 -0.09922 -0.04700 0.000001000.00000 89 D15 -0.12262 -0.14580 0.000001000.00000 90 D16 -0.02071 0.00889 0.000001000.00000 91 D17 -0.03988 0.00083 0.000001000.00000 92 D18 0.01299 0.01217 0.000001000.00000 93 D19 0.01012 0.00289 0.000001000.00000 94 D20 -0.04110 0.01123 0.000001000.00000 95 D21 0.01177 0.02257 0.000001000.00000 96 D22 0.00890 0.01329 0.000001000.00000 97 D23 0.08882 -0.00759 0.000001000.00000 98 D24 0.14169 0.00376 0.000001000.00000 99 D25 0.13882 -0.00553 0.000001000.00000 100 D26 -0.01705 -0.12837 0.000001000.00000 101 D27 0.01103 -0.10862 0.000001000.00000 102 D28 -0.00761 -0.11820 0.000001000.00000 103 D29 0.04393 -0.03905 0.000001000.00000 104 D30 0.07201 -0.01931 0.000001000.00000 105 D31 0.05337 -0.02889 0.000001000.00000 106 D32 0.02285 0.02564 0.000001000.00000 107 D33 0.05093 0.04538 0.000001000.00000 108 D34 0.03228 0.03580 0.000001000.00000 109 D35 0.03960 -0.00442 0.000001000.00000 110 D36 -0.01325 -0.01262 0.000001000.00000 111 D37 -0.01037 -0.00544 0.000001000.00000 112 D38 0.04078 -0.01350 0.000001000.00000 113 D39 -0.01207 -0.02171 0.000001000.00000 114 D40 -0.00919 -0.01453 0.000001000.00000 115 D41 -0.08915 0.00227 0.000001000.00000 116 D42 -0.14200 -0.00593 0.000001000.00000 117 D43 -0.13912 0.00124 0.000001000.00000 118 D44 0.01721 0.14156 0.000001000.00000 119 D45 -0.01088 0.11687 0.000001000.00000 120 D46 0.00776 0.12503 0.000001000.00000 121 D47 -0.04401 0.05065 0.000001000.00000 122 D48 -0.07210 0.02596 0.000001000.00000 123 D49 -0.05346 0.03412 0.000001000.00000 124 D50 -0.02303 -0.01140 0.000001000.00000 125 D51 -0.05112 -0.03609 0.000001000.00000 126 D52 -0.03248 -0.02793 0.000001000.00000 127 D53 0.00022 -0.00141 0.000001000.00000 128 D54 0.07111 0.05702 0.000001000.00000 129 D55 -0.04681 -0.06111 0.000001000.00000 130 D56 -0.07075 -0.07341 0.000001000.00000 131 D57 0.00014 -0.01499 0.000001000.00000 132 D58 -0.11779 -0.13311 0.000001000.00000 133 D59 0.04675 0.06976 0.000001000.00000 134 D60 0.11764 0.12819 0.000001000.00000 135 D61 -0.00028 0.01006 0.000001000.00000 136 D62 -0.05239 -0.00805 0.000001000.00000 137 D63 0.08490 -0.01538 0.000001000.00000 138 D64 -0.04755 0.02898 0.000001000.00000 139 D65 0.08974 0.02165 0.000001000.00000 140 D66 -0.17260 -0.10199 0.000001000.00000 141 D67 -0.03531 -0.10932 0.000001000.00000 142 D68 0.05228 0.02916 0.000001000.00000 143 D69 -0.08499 0.03854 0.000001000.00000 144 D70 0.04730 -0.00381 0.000001000.00000 145 D71 -0.08998 0.00557 0.000001000.00000 146 D72 0.17270 0.10435 0.000001000.00000 147 D73 0.03543 0.11373 0.000001000.00000 148 D74 -0.00006 -0.00584 0.000001000.00000 149 D75 0.04004 -0.02910 0.000001000.00000 150 D76 0.04913 -0.01926 0.000001000.00000 151 D77 -0.04018 0.01958 0.000001000.00000 152 D78 -0.00008 -0.00368 0.000001000.00000 153 D79 0.00901 0.00616 0.000001000.00000 154 D80 -0.04925 0.01159 0.000001000.00000 155 D81 -0.00915 -0.01167 0.000001000.00000 156 D82 -0.00007 -0.00182 0.000001000.00000 157 D83 0.08248 -0.03338 0.000001000.00000 158 D84 -0.04555 -0.02672 0.000001000.00000 159 D85 -0.08237 0.02405 0.000001000.00000 160 D86 0.04558 0.01561 0.000001000.00000 RFO step: Lambda0=1.388830405D-09 Lambda=-2.59071997D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025641 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65221 -0.00003 0.00000 -0.00001 -0.00001 2.65220 R2 2.62948 0.00000 0.00000 -0.00003 -0.00003 2.62945 R3 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R4 2.62937 -0.00002 0.00000 -0.00010 -0.00010 2.62928 R5 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R6 4.32637 0.00001 0.00000 0.00025 0.00025 4.32662 R7 2.86214 -0.00001 0.00000 -0.00007 -0.00007 2.86207 R8 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R9 4.33048 -0.00002 0.00000 -0.00004 -0.00004 4.33043 R10 2.86196 0.00000 0.00000 0.00005 0.00005 2.86201 R11 2.05502 -0.00001 0.00000 -0.00002 -0.00002 2.05499 R12 2.64163 0.00001 0.00000 0.00003 0.00003 2.64166 R13 2.79585 0.00000 0.00000 0.00001 0.00001 2.79586 R14 2.04114 0.00000 0.00000 0.00000 0.00000 2.04115 R15 2.79556 0.00000 0.00000 0.00000 0.00000 2.79556 R16 2.04112 0.00000 0.00000 0.00000 0.00000 2.04112 R17 2.94489 0.00000 0.00000 0.00003 0.00003 2.94492 R18 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R19 2.07480 0.00000 0.00000 0.00000 0.00000 2.07479 R20 2.06646 0.00000 0.00000 -0.00001 -0.00001 2.06645 R21 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 R22 2.64578 0.00001 0.00000 0.00002 0.00002 2.64580 R23 2.27171 0.00000 0.00000 0.00000 0.00000 2.27171 R24 2.64609 0.00000 0.00000 -0.00001 -0.00001 2.64607 R25 2.27173 0.00000 0.00000 -0.00001 -0.00001 2.27172 A1 2.06948 0.00000 0.00000 0.00001 0.00001 2.06949 A2 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A3 2.09750 0.00000 0.00000 0.00002 0.00002 2.09752 A4 2.06955 0.00001 0.00000 0.00000 0.00000 2.06955 A5 2.08822 0.00000 0.00000 0.00004 0.00004 2.08826 A6 2.09753 -0.00001 0.00000 -0.00003 -0.00003 2.09750 A7 1.65469 -0.00001 0.00000 -0.00002 -0.00002 1.65467 A8 2.08253 0.00000 0.00000 0.00004 0.00004 2.08256 A9 2.08820 0.00000 0.00000 -0.00013 -0.00013 2.08807 A10 1.73116 0.00001 0.00000 -0.00002 -0.00002 1.73114 A11 1.71648 0.00000 0.00000 0.00000 0.00000 1.71648 A12 2.02642 0.00000 0.00000 0.00011 0.00011 2.02653 A13 1.65420 0.00000 0.00000 -0.00008 -0.00008 1.65413 A14 2.08281 0.00000 0.00000 0.00002 0.00002 2.08283 A15 2.08817 0.00000 0.00000 0.00005 0.00005 2.08822 A16 1.73024 0.00001 0.00000 0.00007 0.00007 1.73031 A17 1.71686 0.00000 0.00000 -0.00005 -0.00005 1.71681 A18 2.02662 0.00000 0.00000 -0.00005 -0.00005 2.02657 A19 1.86723 0.00000 0.00000 0.00001 0.00001 1.86724 A20 1.73293 0.00000 0.00000 0.00008 0.00008 1.73301 A21 1.58900 0.00000 0.00000 -0.00009 -0.00009 1.58891 A22 1.87243 0.00000 0.00000 -0.00001 -0.00001 1.87242 A23 2.20565 0.00000 0.00000 0.00006 0.00006 2.20572 A24 2.08117 0.00000 0.00000 -0.00005 -0.00005 2.08111 A25 1.86653 0.00000 0.00000 -0.00004 -0.00004 1.86649 A26 1.73322 0.00000 0.00000 -0.00017 -0.00017 1.73305 A27 1.58807 0.00000 0.00000 0.00009 0.00009 1.58816 A28 1.87262 0.00000 0.00000 0.00001 0.00001 1.87262 A29 2.20597 0.00000 0.00000 0.00002 0.00002 2.20599 A30 2.08142 0.00000 0.00000 0.00002 0.00002 2.08144 A31 1.96953 0.00000 0.00000 0.00003 0.00003 1.96956 A32 1.93406 0.00000 0.00000 -0.00004 -0.00004 1.93403 A33 1.85774 0.00000 0.00000 0.00003 0.00003 1.85777 A34 1.94930 0.00000 0.00000 -0.00002 -0.00002 1.94929 A35 1.90617 0.00000 0.00000 0.00001 0.00001 1.90618 A36 1.83988 0.00000 0.00000 -0.00003 -0.00003 1.83985 A37 1.96962 -0.00001 0.00000 -0.00006 -0.00006 1.96956 A38 1.93410 0.00000 0.00000 0.00002 0.00002 1.93412 A39 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A40 1.94919 0.00000 0.00000 0.00001 0.00001 1.94921 A41 1.90619 0.00000 0.00000 0.00001 0.00001 1.90620 A42 1.83988 0.00000 0.00000 0.00000 0.00000 1.83988 A43 1.88597 -0.00001 0.00000 -0.00001 -0.00001 1.88596 A44 2.27652 0.00001 0.00000 0.00002 0.00002 2.27654 A45 2.12050 0.00000 0.00000 -0.00002 -0.00002 2.12049 A46 1.88593 0.00000 0.00000 -0.00001 -0.00001 1.88592 A47 2.27673 0.00000 0.00000 -0.00001 -0.00001 2.27673 A48 2.12033 0.00000 0.00000 0.00001 0.00001 2.12034 A49 1.89918 0.00001 0.00000 0.00002 0.00002 1.89920 D1 0.00039 0.00000 0.00000 -0.00004 -0.00004 0.00035 D2 -2.89023 0.00000 0.00000 -0.00012 -0.00012 -2.89035 D3 2.89064 0.00000 0.00000 0.00011 0.00011 2.89075 D4 0.00002 0.00000 0.00000 0.00003 0.00003 0.00004 D5 1.18233 0.00000 0.00000 -0.00003 -0.00003 1.18229 D6 -0.62159 0.00000 0.00000 -0.00001 -0.00001 -0.62160 D7 2.97031 0.00000 0.00000 -0.00007 -0.00007 2.97023 D8 -1.70655 0.00000 0.00000 -0.00017 -0.00017 -1.70672 D9 2.77272 0.00000 0.00000 -0.00015 -0.00015 2.77257 D10 0.08143 0.00000 0.00000 -0.00022 -0.00022 0.08122 D11 -1.18166 -0.00001 0.00000 -0.00013 -0.00013 -1.18179 D12 0.62095 0.00000 0.00000 -0.00008 -0.00008 0.62087 D13 -2.96979 0.00000 0.00000 -0.00004 -0.00004 -2.96982 D14 1.70759 0.00000 0.00000 -0.00004 -0.00004 1.70755 D15 -2.77299 0.00000 0.00000 0.00001 0.00001 -2.77298 D16 -0.08054 0.00000 0.00000 0.00005 0.00005 -0.08049 D17 -1.01591 0.00000 0.00000 0.00033 0.00033 -1.01559 D18 -2.96004 0.00000 0.00000 0.00030 0.00030 -2.95974 D19 1.23100 0.00000 0.00000 0.00036 0.00036 1.23137 D20 1.09170 0.00000 0.00000 0.00035 0.00035 1.09206 D21 -0.85242 0.00000 0.00000 0.00033 0.00033 -0.85209 D22 -2.94457 0.00000 0.00000 0.00039 0.00039 -2.94418 D23 -3.12658 0.00000 0.00000 0.00047 0.00047 -3.12611 D24 1.21249 0.00000 0.00000 0.00044 0.00044 1.21293 D25 -0.87966 0.00000 0.00000 0.00050 0.00050 -0.87916 D26 0.58828 0.00000 0.00000 0.00010 0.00010 0.58838 D27 2.78902 0.00000 0.00000 0.00009 0.00009 2.78911 D28 -1.50234 0.00000 0.00000 0.00011 0.00011 -1.50223 D29 -1.17185 0.00000 0.00000 0.00013 0.00013 -1.17172 D30 1.02889 0.00000 0.00000 0.00012 0.00012 1.02901 D31 3.02071 0.00000 0.00000 0.00014 0.00014 3.02086 D32 -2.98813 0.00000 0.00000 0.00011 0.00011 -2.98802 D33 -0.78739 0.00000 0.00000 0.00010 0.00010 -0.78729 D34 1.20444 0.00000 0.00000 0.00012 0.00012 1.20455 D35 1.01462 0.00000 0.00000 0.00036 0.00036 1.01498 D36 2.95886 0.00000 0.00000 0.00029 0.00029 2.95915 D37 -1.23207 0.00000 0.00000 0.00031 0.00031 -1.23176 D38 -1.09299 0.00000 0.00000 0.00034 0.00034 -1.09265 D39 0.85125 0.00000 0.00000 0.00027 0.00027 0.85152 D40 2.94350 0.00000 0.00000 0.00029 0.00029 2.94379 D41 3.12522 0.00000 0.00000 0.00039 0.00039 3.12561 D42 -1.21373 0.00000 0.00000 0.00032 0.00032 -1.21341 D43 0.87853 0.00000 0.00000 0.00034 0.00034 0.87886 D44 -0.58771 0.00000 0.00000 0.00019 0.00019 -0.58752 D45 -2.78850 0.00000 0.00000 0.00021 0.00021 -2.78829 D46 1.50286 0.00000 0.00000 0.00024 0.00024 1.50310 D47 1.17136 0.00000 0.00000 0.00015 0.00015 1.17151 D48 -1.02942 0.00000 0.00000 0.00017 0.00017 -1.02925 D49 -3.02126 0.00000 0.00000 0.00020 0.00020 -3.02105 D50 2.98763 0.00000 0.00000 0.00012 0.00012 2.98775 D51 0.78684 0.00000 0.00000 0.00014 0.00014 0.78699 D52 -1.20499 0.00000 0.00000 0.00017 0.00017 -1.20481 D53 0.00069 0.00000 0.00000 -0.00036 -0.00036 0.00033 D54 -1.84548 0.00000 0.00000 -0.00016 -0.00016 -1.84564 D55 1.82107 0.00000 0.00000 -0.00026 -0.00026 1.82081 D56 1.84675 0.00000 0.00000 -0.00027 -0.00027 1.84648 D57 0.00058 0.00000 0.00000 -0.00006 -0.00006 0.00051 D58 -2.61606 0.00000 0.00000 -0.00017 -0.00017 -2.61623 D59 -1.82135 0.00000 0.00000 -0.00028 -0.00028 -1.82163 D60 2.61566 0.00000 0.00000 -0.00008 -0.00008 2.61558 D61 -0.00098 0.00000 0.00000 -0.00018 -0.00018 -0.00116 D62 1.86510 0.00000 0.00000 0.00013 0.00013 1.86523 D63 -1.25483 0.00000 0.00000 0.00008 0.00008 -1.25475 D64 -0.07491 0.00000 0.00000 0.00009 0.00009 -0.07482 D65 3.08835 0.00000 0.00000 0.00004 0.00004 3.08838 D66 -2.73434 0.00000 0.00000 0.00006 0.00006 -2.73428 D67 0.42892 0.00000 0.00000 0.00001 0.00001 0.42893 D68 -1.86548 0.00000 0.00000 0.00013 0.00013 -1.86536 D69 1.25452 0.00000 0.00000 0.00018 0.00018 1.25470 D70 0.07394 0.00000 0.00000 0.00002 0.00002 0.07395 D71 -3.08924 0.00000 0.00000 0.00007 0.00007 -3.08918 D72 2.73481 0.00000 0.00000 0.00011 0.00011 2.73493 D73 -0.42837 0.00000 0.00000 0.00016 0.00016 -0.42820 D74 -0.00028 0.00000 0.00000 -0.00019 -0.00019 -0.00047 D75 -2.19289 0.00000 0.00000 -0.00018 -0.00018 -2.19308 D76 2.06218 0.00000 0.00000 -0.00020 -0.00020 2.06198 D77 2.19231 0.00000 0.00000 -0.00022 -0.00022 2.19209 D78 -0.00031 0.00000 0.00000 -0.00021 -0.00021 -0.00052 D79 -2.02842 0.00000 0.00000 -0.00023 -0.00023 -2.02865 D80 -2.06272 0.00000 0.00000 -0.00026 -0.00026 -2.06297 D81 2.02785 0.00000 0.00000 -0.00025 -0.00025 2.02760 D82 -0.00026 0.00000 0.00000 -0.00027 -0.00027 -0.00053 D83 0.12247 0.00000 0.00000 -0.00008 -0.00008 0.12239 D84 -3.03847 0.00000 0.00000 -0.00003 -0.00003 -3.03850 D85 -0.12211 0.00000 0.00000 0.00004 0.00004 -0.12207 D86 3.03875 0.00000 0.00000 0.00000 0.00000 3.03874 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000980 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-1.225920D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4035 1.1523 1.3441 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3915 1.5045 1.5045 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0877 1.0932 1.0932 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3914 1.5045 1.5045 -DE/DX = 0.0 ! ! R5 R(2,21) 1.0877 1.0932 1.0932 -DE/DX = 0.0 ! ! R6 R(3,5) 2.2894 2.0 1.5361 -DE/DX = 0.0 ! ! R7 R(3,9) 1.5146 1.5484 1.5351 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0875 1.2308 1.118 -DE/DX = 0.0 ! ! R9 R(4,6) 2.2916 2.0 1.5361 -DE/DX = 0.0 ! ! R10 R(4,7) 1.5145 1.5484 1.5351 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0875 1.2308 1.118 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3979 1.4347 1.5494 -DE/DX = 0.0 ! ! R13 R(5,15) 1.4795 1.511 1.511 -DE/DX = 0.0 ! ! R14 R(5,16) 1.0801 1.121 1.121 -DE/DX = 0.0 ! ! R15 R(6,17) 1.4793 1.511 1.511 -DE/DX = 0.0 ! ! R16 R(6,18) 1.0801 1.121 1.121 -DE/DX = 0.0 ! ! R17 R(7,9) 1.5584 1.5237 1.5254 -DE/DX = 0.0 ! ! R18 R(7,10) 1.0935 1.1206 1.1206 -DE/DX = 0.0 ! ! R19 R(7,11) 1.0979 1.1191 1.1191 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0935 1.1206 1.1206 -DE/DX = 0.0 ! ! R21 R(9,13) 1.0979 1.1191 1.1191 -DE/DX = 0.0 ! ! R22 R(15,19) 1.4001 1.4684 1.3985 -DE/DX = 0.0 ! ! R23 R(15,23) 1.2021 1.2498 1.2199 -DE/DX = 0.0 ! ! R24 R(17,19) 1.4002 1.4684 1.3985 -DE/DX = 0.0 ! ! R25 R(17,22) 1.2021 1.2498 1.2199 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.5725 117.7814 114.2288 -DE/DX = 0.0 ! ! A2 A(2,1,20) 119.6469 122.4953 126.1015 -DE/DX = 0.0 ! ! A3 A(3,1,20) 120.1778 119.6656 119.6656 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.5764 117.7814 114.2287 -DE/DX = 0.0 ! ! A5 A(1,2,21) 119.6462 122.4953 126.1016 -DE/DX = 0.0 ! ! A6 A(4,2,21) 120.1795 119.6656 119.6657 -DE/DX = 0.0 ! ! A7 A(1,3,5) 94.807 106.6505 106.6505 -DE/DX = 0.0 ! ! A8 A(1,3,9) 119.32 110.6153 107.4746 -DE/DX = 0.0 ! ! A9 A(1,3,14) 119.6449 122.271 112.6436 -DE/DX = 0.0 ! ! A10 A(5,3,9) 99.1882 105.2204 108.6536 -DE/DX = 0.0 ! ! A11 A(5,3,14) 98.3471 106.8531 110.3542 -DE/DX = 0.0 ! ! A12 A(9,3,14) 116.1054 104.0297 110.88 -DE/DX = 0.0 ! ! A13 A(2,4,6) 94.7789 106.6505 106.6506 -DE/DX = 0.0 ! ! A14 A(2,4,7) 119.3361 110.6153 107.4745 -DE/DX = 0.0 ! ! A15 A(2,4,8) 119.6434 122.271 112.6436 -DE/DX = 0.0 ! ! A16 A(6,4,7) 99.1352 105.2204 108.6536 -DE/DX = 0.0 ! ! A17 A(6,4,8) 98.369 106.8531 110.3542 -DE/DX = 0.0 ! ! A18 A(7,4,8) 116.1166 104.0297 110.88 -DE/DX = 0.0 ! ! A19 A(3,5,6) 106.9845 106.2611 109.5788 -DE/DX = 0.0 ! ! A20 A(3,5,15) 99.2897 113.1875 113.1875 -DE/DX = 0.0 ! ! A21 A(3,5,16) 91.0428 109.6943 109.6943 -DE/DX = 0.0 ! ! A22 A(6,5,15) 107.2822 107.7205 104.1079 -DE/DX = 0.0 ! ! A23 A(6,5,16) 126.3747 111.0675 111.2926 -DE/DX = 0.0 ! ! A24 A(15,5,16) 119.242 108.8933 108.8933 -DE/DX = 0.0 ! ! A25 A(4,6,5) 106.9445 106.2611 109.5787 -DE/DX = 0.0 ! ! A26 A(4,6,17) 99.3062 113.1875 113.1876 -DE/DX = 0.0 ! ! A27 A(4,6,18) 90.9897 109.6943 109.6943 -DE/DX = 0.0 ! ! A28 A(5,6,17) 107.2931 107.7205 104.1079 -DE/DX = 0.0 ! ! A29 A(5,6,18) 126.3925 111.0675 111.2925 -DE/DX = 0.0 ! ! A30 A(17,6,18) 119.2568 108.8933 108.8934 -DE/DX = 0.0 ! ! A31 A(4,7,9) 112.8458 109.4481 110.0687 -DE/DX = 0.0 ! ! A32 A(4,7,10) 110.8137 115.5428 109.3215 -DE/DX = 0.0 ! ! A33 A(4,7,11) 106.4408 104.027 109.0557 -DE/DX = 0.0 ! ! A34 A(9,7,10) 111.6868 106.8298 110.4116 -DE/DX = 0.0 ! ! A35 A(9,7,11) 109.2153 113.5778 110.3307 -DE/DX = 0.0 ! ! A36 A(10,7,11) 105.4172 107.602 107.602 -DE/DX = 0.0 ! ! A37 A(3,9,7) 112.851 109.4481 110.0688 -DE/DX = 0.0 ! ! A38 A(3,9,12) 110.8155 115.5428 109.3216 -DE/DX = 0.0 ! ! A39 A(3,9,13) 106.4385 104.027 109.0557 -DE/DX = 0.0 ! ! A40 A(7,9,12) 111.6806 106.8298 110.4117 -DE/DX = 0.0 ! ! A41 A(7,9,13) 109.2164 113.5778 110.3306 -DE/DX = 0.0 ! ! A42 A(12,9,13) 105.4174 107.602 107.602 -DE/DX = 0.0 ! ! A43 A(5,15,19) 108.0581 108.9084 111.0686 -DE/DX = 0.0 ! ! A44 A(5,15,23) 130.4347 147.5329 133.2204 -DE/DX = 0.0 ! ! A45 A(19,15,23) 121.4957 102.9306 115.702 -DE/DX = 0.0 ! ! A46 A(6,17,19) 108.0556 108.9084 111.0686 -DE/DX = 0.0 ! ! A47 A(6,17,22) 130.4473 147.5329 133.2203 -DE/DX = 0.0 ! ! A48 A(19,17,22) 121.4858 102.9306 115.702 -DE/DX = 0.0 ! ! A49 A(15,19,17) 108.8148 106.5957 109.6308 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0226 0.0 -0.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,21) -165.598 177.2269 179.2612 -DE/DX = 0.0 ! ! D3 D(20,1,2,4) 165.6215 -177.2269 -179.2611 -DE/DX = 0.0 ! ! D4 D(20,1,2,21) 0.001 0.0 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,3,5) 67.7423 60.7968 58.7923 -DE/DX = 0.0 ! ! D6 D(2,1,3,9) -35.6146 -53.1116 -57.5765 -DE/DX = 0.0 ! ! D7 D(2,1,3,14) 170.1861 -176.0592 179.9989 -DE/DX = 0.0 ! ! D8 D(20,1,3,5) -97.778 -121.8949 -121.8949 -DE/DX = 0.0 ! ! D9 D(20,1,3,9) 158.8652 124.1968 121.7363 -DE/DX = 0.0 ! ! D10 D(20,1,3,14) 4.6659 1.2491 -0.6883 -DE/DX = 0.0 ! ! D11 D(1,2,4,6) -67.7041 -60.7968 -58.7922 -DE/DX = 0.0 ! ! D12 D(1,2,4,7) 35.5776 53.1116 57.5767 -DE/DX = 0.0 ! ! D13 D(1,2,4,8) -170.1563 176.0592 -179.9988 -DE/DX = 0.0 ! ! D14 D(21,2,4,6) 97.8376 121.8949 121.8947 -DE/DX = 0.0 ! ! D15 D(21,2,4,7) -158.8807 -124.1968 -121.7364 -DE/DX = 0.0 ! ! D16 D(21,2,4,8) -4.6146 -1.2491 0.6881 -DE/DX = 0.0 ! ! D17 D(1,3,5,6) -58.2075 -53.5582 -55.8752 -DE/DX = 0.0 ! ! D18 D(1,3,5,15) -169.5976 -171.5834 -171.5834 -DE/DX = 0.0 ! ! D19 D(1,3,5,16) 70.5314 66.582 66.582 -DE/DX = 0.0 ! ! D20 D(9,3,5,6) 62.5499 63.9729 59.7043 -DE/DX = 0.0 ! ! D21 D(9,3,5,15) -48.8401 -54.0523 -56.0039 -DE/DX = 0.0 ! ! D22 D(9,3,5,16) -168.7112 -175.8869 -177.8386 -DE/DX = 0.0 ! ! D23 D(14,3,5,6) -179.1396 174.1506 -178.529 -DE/DX = 0.0 ! ! D24 D(14,3,5,15) 69.4704 56.1254 65.7628 -DE/DX = 0.0 ! ! D25 D(14,3,5,16) -50.4007 -65.7092 -56.0718 -DE/DX = 0.0 ! ! D26 D(1,3,9,7) 33.7059 48.6277 55.0363 -DE/DX = 0.0 ! ! D27 D(1,3,9,12) 159.7989 169.2285 176.4733 -DE/DX = 0.0 ! ! D28 D(1,3,9,13) -86.0777 -73.0708 -66.1306 -DE/DX = 0.0 ! ! D29 D(5,3,9,7) -67.1423 -66.1825 -60.0084 -DE/DX = 0.0 ! ! D30 D(5,3,9,12) 58.9508 54.4182 61.4287 -DE/DX = 0.0 ! ! D31 D(5,3,9,13) 173.0742 172.1189 178.8248 -DE/DX = 0.0 ! ! D32 D(14,3,9,7) -171.2074 -178.3728 178.5463 -DE/DX = 0.0 ! ! D33 D(14,3,9,12) -45.1143 -57.772 -60.0166 -DE/DX = 0.0 ! ! D34 D(14,3,9,13) 69.0091 59.9287 57.3795 -DE/DX = 0.0 ! ! D35 D(2,4,6,5) 58.1335 53.5582 55.8752 -DE/DX = 0.0 ! ! D36 D(2,4,6,17) 169.53 171.5834 171.5835 -DE/DX = 0.0 ! ! D37 D(2,4,6,18) -70.5925 -66.582 -66.5818 -DE/DX = 0.0 ! ! D38 D(7,4,6,5) -62.6237 -63.9729 -59.7042 -DE/DX = 0.0 ! ! D39 D(7,4,6,17) 48.7728 54.0523 56.0041 -DE/DX = 0.0 ! ! D40 D(7,4,6,18) 168.6504 175.8869 177.8388 -DE/DX = 0.0 ! ! D41 D(8,4,6,5) 179.0619 -174.1506 178.529 -DE/DX = 0.0 ! ! D42 D(8,4,6,17) -69.5416 -56.1254 -65.7627 -DE/DX = 0.0 ! ! D43 D(8,4,6,18) 50.336 65.7092 56.072 -DE/DX = 0.0 ! ! D44 D(2,4,7,9) -33.6733 -48.6277 -55.0362 -DE/DX = 0.0 ! ! D45 D(2,4,7,10) -159.7691 -169.2285 -176.4732 -DE/DX = 0.0 ! ! D46 D(2,4,7,11) 86.1074 73.0708 66.1307 -DE/DX = 0.0 ! ! D47 D(6,4,7,9) 67.1141 66.1825 60.0085 -DE/DX = 0.0 ! ! D48 D(6,4,7,10) -58.9817 -54.4182 -61.4284 -DE/DX = 0.0 ! ! D49 D(6,4,7,11) -173.1052 -172.1189 -178.8246 -DE/DX = 0.0 ! ! D50 D(8,4,7,9) 171.1786 178.3728 -178.5462 -DE/DX = 0.0 ! ! D51 D(8,4,7,10) 45.0828 57.772 60.0168 -DE/DX = 0.0 ! ! D52 D(8,4,7,11) -69.0407 -59.9287 -57.3793 -DE/DX = 0.0 ! ! D53 D(3,5,6,4) 0.0396 0.0 0.0 -DE/DX = 0.0 ! ! D54 D(3,5,6,17) -105.7381 -121.5863 -121.3518 -DE/DX = 0.0 ! ! D55 D(3,5,6,18) 104.3394 119.2455 121.5001 -DE/DX = 0.0 ! ! D56 D(15,5,6,4) 105.8108 121.5863 121.3517 -DE/DX = 0.0 ! ! D57 D(15,5,6,17) 0.0331 0.0 -0.0001 -DE/DX = 0.0 ! ! D58 D(15,5,6,18) -149.8894 -119.1682 -117.1481 -DE/DX = 0.0 ! ! D59 D(16,5,6,4) -104.3558 -119.2455 -121.5004 -DE/DX = 0.0 ! ! D60 D(16,5,6,17) 149.8665 119.1682 117.1479 -DE/DX = 0.0 ! ! D61 D(16,5,6,18) -0.056 0.0 -0.0002 -DE/DX = 0.0 ! ! D62 D(3,5,15,19) 106.8622 119.5319 119.6841 -DE/DX = 0.0 ! ! D63 D(3,5,15,23) -71.8964 -72.2353 -61.4875 -DE/DX = 0.0 ! ! D64 D(6,5,15,19) -4.2921 2.3597 0.767 -DE/DX = 0.0 ! ! D65 D(6,5,15,23) 176.9493 170.5925 179.5954 -DE/DX = 0.0 ! ! D66 D(16,5,15,19) -156.6663 -118.1857 -118.0335 -DE/DX = 0.0 ! ! D67 D(16,5,15,23) 24.5751 50.0471 60.7948 -DE/DX = 0.0 ! ! D68 D(4,6,17,19) -106.8844 -119.5319 -119.6839 -DE/DX = 0.0 ! ! D69 D(4,6,17,22) 71.8789 72.2353 61.4878 -DE/DX = 0.0 ! ! D70 D(5,6,17,19) 4.2362 -2.3597 -0.7668 -DE/DX = 0.0 ! ! D71 D(5,6,17,22) -177.0005 -170.5925 -179.5952 -DE/DX = 0.0 ! ! D72 D(18,6,17,19) 156.6932 118.1857 118.0337 -DE/DX = 0.0 ! ! D73 D(18,6,17,22) -24.5435 -50.0471 -60.7946 -DE/DX = 0.0 ! ! D74 D(4,7,9,3) -0.0159 0.0 0.0 -DE/DX = 0.0 ! ! D75 D(4,7,9,12) -125.6436 -125.7708 -120.7844 -DE/DX = 0.0 ! ! D76 D(4,7,9,13) 118.1542 115.7574 120.4008 -DE/DX = 0.0 ! ! D77 D(10,7,9,3) 125.6101 125.7708 120.7842 -DE/DX = 0.0 ! ! D78 D(10,7,9,12) -0.0175 0.0 -0.0002 -DE/DX = 0.0 ! ! D79 D(10,7,9,13) -116.2197 -118.4718 -118.8149 -DE/DX = 0.0 ! ! D80 D(11,7,9,3) -118.185 -115.7574 -120.401 -DE/DX = 0.0 ! ! D81 D(11,7,9,12) 116.1873 118.4718 118.8146 -DE/DX = 0.0 ! ! D82 D(11,7,9,13) -0.0149 0.0 -0.0001 -DE/DX = 0.0 ! ! D83 D(5,15,19,17) 7.0168 -3.7626 -1.291 -DE/DX = 0.0 ! ! D84 D(23,15,19,17) -174.0914 -177.3133 179.6566 -DE/DX = 0.0 ! ! D85 D(6,17,19,15) -6.9963 3.7626 1.2909 -DE/DX = 0.0 ! ! D86 D(22,17,19,15) 174.1073 177.3133 -179.6567 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718228 2.407397 0.701648 2 6 0 0.718028 2.407931 -0.701841 3 6 0 -0.102532 1.501896 1.366914 4 6 0 -0.103217 1.503330 -1.367620 5 6 0 1.070674 -0.347103 0.698918 6 6 0 1.070366 -0.347883 -0.698971 7 6 0 -1.455033 1.156421 -0.779480 8 1 0 -0.001795 1.375228 -2.442742 9 6 0 -1.454718 1.155813 0.778886 10 1 0 -1.823288 0.209502 -1.183868 11 1 0 -2.156225 1.920315 -1.140391 12 1 0 -1.823115 0.208652 1.182575 13 1 0 -2.155554 1.919594 1.140693 14 1 0 -0.001155 1.373297 2.441980 15 6 0 0.128699 -1.399587 1.139239 16 1 0 1.897879 -0.077879 1.339168 17 6 0 0.127744 -1.400143 -1.137926 18 1 0 1.896827 -0.078631 -1.340149 19 8 0 -0.485106 -1.936456 0.001144 20 1 0 1.507513 2.927538 1.239768 21 1 0 1.507173 2.928473 -1.239778 22 8 0 -0.152513 -1.785042 -2.241766 23 8 0 -0.150221 -1.783949 2.243597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403489 0.000000 3 C 1.391459 2.402908 0.000000 4 C 2.402910 1.391405 2.734535 0.000000 5 C 2.776957 3.110739 2.289417 3.012092 0.000000 6 C 3.110836 2.778248 3.010856 2.291589 1.397889 7 C 2.912343 2.508884 2.560394 1.514484 3.290203 8 H 3.386886 2.148339 3.813093 1.087467 3.739872 9 C 2.508809 2.912246 1.514581 2.560237 2.939856 10 H 3.852949 3.394662 3.337330 2.160186 3.497099 11 H 3.448599 2.948123 3.267921 2.107215 4.351680 12 H 3.394730 3.852955 2.160293 3.337325 2.986101 13 H 2.947768 3.448316 2.107260 3.267568 3.967572 14 H 2.148402 3.386931 1.087466 3.813185 2.673361 15 C 3.877133 4.270139 2.919574 3.842533 1.479501 16 H 2.823934 3.425933 2.549138 3.719047 1.080126 17 C 4.269668 3.878149 3.840453 2.921688 2.317759 18 H 3.426130 2.824889 3.718023 2.550203 2.216394 19 O 4.561553 4.562392 3.719402 3.721758 2.330961 20 H 1.087700 2.159427 2.154267 3.379540 3.347629 21 H 2.159418 1.087699 3.379514 2.154236 3.831249 22 O 5.196001 4.550851 4.881499 3.402934 3.494493 23 O 4.549636 5.196280 3.401121 4.883575 2.437446 6 7 8 9 10 6 C 0.000000 7 C 2.940587 0.000000 8 H 2.675702 2.219509 0.000000 9 C 3.289561 1.558366 3.540907 0.000000 10 H 2.986476 1.093525 2.502303 2.209921 0.000000 11 H 3.968686 1.097936 2.575813 2.181789 1.743451 12 H 3.496023 2.209843 4.221496 1.093524 2.366443 13 H 4.351135 2.181795 4.216162 1.097924 2.904892 14 H 3.738475 3.540988 4.884723 2.219465 4.221535 15 C 2.317722 3.566913 4.532904 3.027727 3.434567 16 H 2.216233 4.153815 4.474721 3.616050 4.505040 17 C 1.479347 3.028149 3.069529 3.565286 2.529742 18 H 1.080113 3.615891 2.633284 4.152953 3.734529 19 O 2.330926 3.334069 4.144082 3.332740 2.792869 20 H 3.831213 3.998862 4.271834 3.482274 4.935177 21 H 3.349296 3.482342 2.477233 3.998766 4.299756 22 O 2.437433 3.533701 3.170239 4.412336 2.808709 23 O 3.494399 4.414443 5.653690 3.534019 4.303547 11 12 13 14 15 11 H 0.000000 12 H 2.904638 0.000000 13 H 2.281084 1.743443 0.000000 14 H 4.216270 2.502406 2.575504 0.000000 15 C 4.630264 2.529405 4.029241 3.066412 0.000000 16 H 5.155265 3.735294 4.523231 2.632193 2.217404 17 C 4.030132 3.432025 4.628846 4.530377 2.277166 18 H 4.523597 4.503847 5.154540 4.473805 3.319423 19 O 4.355505 2.790615 4.354089 4.140815 1.400088 20 H 4.483596 4.299848 3.800504 2.477308 4.542604 21 H 3.800888 4.935184 4.483308 4.271881 5.127574 22 O 4.354029 4.300214 5.401623 5.651150 3.414507 23 O 5.403425 2.809769 4.353618 3.166983 1.202139 16 17 18 19 20 16 H 0.000000 17 C 3.319300 0.000000 18 H 2.679317 2.217418 0.000000 19 O 3.305031 1.400249 3.305175 0.000000 20 H 3.032293 5.126989 3.980527 5.400292 0.000000 21 H 3.980172 4.544240 3.033905 5.401536 2.479546 22 O 4.465603 1.202146 2.815058 2.272485 6.089761 23 O 2.814850 3.414568 4.465619 2.272444 5.094494 21 22 23 21 H 0.000000 22 O 5.096643 0.000000 23 O 6.089974 4.485364 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332244 0.703760 -0.700863 2 6 0 -2.333868 -0.699727 -0.701662 3 6 0 -1.408677 1.367731 0.100589 4 6 0 -1.412226 -1.366801 0.099336 5 6 0 0.413981 0.699187 -1.112835 6 6 0 0.413679 -0.698701 -1.113551 7 6 0 -1.035687 -0.779922 1.443751 8 1 0 -1.287185 -2.441946 -0.005608 9 6 0 -1.033872 0.778443 1.444544 10 1 0 -0.081336 -1.185303 1.791138 11 1 0 -1.784510 -1.140766 2.161050 12 1 0 -0.078647 1.181137 1.792649 13 1 0 -1.782026 1.140317 2.162005 14 1 0 -1.281464 2.442772 -0.002774 15 6 0 1.486945 1.138012 -0.193541 16 1 0 0.127419 1.340252 -1.933561 17 6 0 1.485748 -1.139154 -0.194237 18 1 0 0.126106 -1.339065 -1.934454 19 8 0 2.036084 -0.000945 0.407683 20 1 0 -2.868924 1.242859 -1.478320 21 1 0 -2.871783 -1.236685 -1.479744 22 8 0 1.875762 -2.243493 0.076831 23 8 0 1.878113 2.241870 0.077791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958989 0.8576503 0.6606150 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15156 -19.15154 -10.32739 -10.32735 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21123 Alpha occ. eigenvalues -- -10.21071 -10.20925 -10.20908 -1.12481 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76793 Alpha occ. eigenvalues -- -0.68534 -0.63850 -0.62134 -0.61582 -0.57097 Alpha occ. eigenvalues -- -0.53391 -0.50647 -0.50299 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39233 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05187 0.03437 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09412 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15048 0.17167 0.17418 0.18641 Alpha virt. eigenvalues -- 0.19721 0.21328 0.21437 0.22504 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27931 0.32355 0.32748 0.39009 Alpha virt. eigenvalues -- 0.40196 0.42383 0.44883 0.45761 0.46692 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52322 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56003 0.57677 0.58960 0.60040 0.60798 Alpha virt. eigenvalues -- 0.61605 0.63703 0.64179 0.64839 0.67739 Alpha virt. eigenvalues -- 0.69909 0.69964 0.73253 0.76276 0.76493 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82585 0.83833 0.84026 0.85383 0.86171 Alpha virt. eigenvalues -- 0.86523 0.88675 0.89331 0.91081 0.93355 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03242 1.07039 1.07686 1.10062 1.10348 Alpha virt. eigenvalues -- 1.13319 1.16467 1.17527 1.21532 1.22879 Alpha virt. eigenvalues -- 1.24039 1.27617 1.33208 1.35505 1.38809 Alpha virt. eigenvalues -- 1.38851 1.39704 1.43765 1.47162 1.47353 Alpha virt. eigenvalues -- 1.48139 1.50626 1.51623 1.60111 1.62370 Alpha virt. eigenvalues -- 1.68561 1.70753 1.71615 1.73487 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78513 1.80425 1.80957 1.83290 Alpha virt. eigenvalues -- 1.84634 1.85162 1.85176 1.87088 1.89812 Alpha virt. eigenvalues -- 1.94858 1.95139 1.95989 1.98227 1.98762 Alpha virt. eigenvalues -- 2.04132 2.04612 2.06700 2.09127 2.09855 Alpha virt. eigenvalues -- 2.14602 2.15957 2.22482 2.22932 2.25723 Alpha virt. eigenvalues -- 2.25855 2.28492 2.29264 2.30830 2.36273 Alpha virt. eigenvalues -- 2.36521 2.40350 2.42318 2.44865 2.50044 Alpha virt. eigenvalues -- 2.52770 2.55807 2.58301 2.62663 2.64354 Alpha virt. eigenvalues -- 2.65717 2.65991 2.67469 2.69509 2.70049 Alpha virt. eigenvalues -- 2.72313 2.81563 2.82334 2.90360 2.91249 Alpha virt. eigenvalues -- 2.99703 3.02483 3.09363 3.14511 3.23548 Alpha virt. eigenvalues -- 4.04691 4.11118 4.12093 4.20149 4.28984 Alpha virt. eigenvalues -- 4.29800 4.37615 4.39941 4.48851 4.55242 Alpha virt. eigenvalues -- 4.58705 4.73812 4.97424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899237 0.514815 0.538737 -0.039104 -0.010329 -0.028576 2 C 0.514815 4.898966 -0.039103 0.538907 -0.028547 -0.010209 3 C 0.538737 -0.039103 4.979993 -0.022521 0.099174 -0.016577 4 C -0.039104 0.538907 -0.022521 4.979599 -0.016516 0.098953 5 C -0.010329 -0.028547 0.099174 -0.016516 5.385662 0.356839 6 C -0.028576 -0.010209 -0.016577 0.098953 0.356839 5.385297 7 C -0.029362 -0.031817 -0.033535 0.381334 -0.009475 -0.004615 8 H 0.006558 -0.039228 0.000205 0.364992 0.001318 -0.011768 9 C -0.031824 -0.029366 0.381279 -0.033538 -0.004681 -0.009499 10 H 0.000809 0.003524 0.001459 -0.031101 0.000911 -0.008224 11 H 0.001709 -0.006104 0.001987 -0.038422 0.000118 0.001862 12 H 0.003527 0.000809 -0.031122 0.001458 -0.008219 0.000915 13 H -0.006107 0.001710 -0.038397 0.001984 0.001868 0.000118 14 H -0.039208 0.006560 0.364973 0.000205 -0.011847 0.001328 15 C 0.000633 0.000413 -0.002003 -0.000143 0.327171 -0.029115 16 H -0.004753 -0.000018 -0.010250 0.000916 0.365880 -0.031305 17 C 0.000410 0.000625 -0.000148 -0.001978 -0.029135 0.327495 18 H -0.000015 -0.004723 0.000914 -0.010165 -0.031300 0.365864 19 O -0.000002 -0.000002 -0.001354 -0.001337 -0.098213 -0.098239 20 H 0.370490 -0.047976 -0.048887 0.005577 0.000789 -0.000162 21 H -0.047984 0.370490 0.005575 -0.048881 -0.000162 0.000791 22 O 0.000003 0.000156 0.000014 -0.000622 0.003830 -0.074046 23 O 0.000157 0.000003 -0.000624 0.000013 -0.074063 0.003834 7 8 9 10 11 12 1 C -0.029362 0.006558 -0.031824 0.000809 0.001709 0.003527 2 C -0.031817 -0.039228 -0.029366 0.003524 -0.006104 0.000809 3 C -0.033535 0.000205 0.381279 0.001459 0.001987 -0.031122 4 C 0.381334 0.364992 -0.033538 -0.031101 -0.038422 0.001458 5 C -0.009475 0.001318 -0.004681 0.000911 0.000118 -0.008219 6 C -0.004615 -0.011768 -0.009499 -0.008224 0.001862 0.000915 7 C 5.081229 -0.045515 0.321505 0.360070 0.376824 -0.026271 8 H -0.045515 0.562658 0.004806 -0.000901 -0.000805 -0.000129 9 C 0.321505 0.004806 5.081327 -0.026269 -0.032836 0.360099 10 H 0.360070 -0.000901 -0.026269 0.544460 -0.035944 -0.008527 11 H 0.376824 -0.000805 -0.032836 -0.035944 0.572311 0.003827 12 H -0.026271 -0.000129 0.360099 -0.008527 0.003827 0.544444 13 H -0.032825 -0.000103 0.376811 0.003827 -0.012212 -0.035929 14 H 0.004806 -0.000003 -0.045507 -0.000129 -0.000103 -0.000896 15 C 0.000599 -0.000007 -0.004086 -0.000192 -0.000058 0.007970 16 H 0.000096 -0.000033 0.000913 -0.000021 0.000005 0.000149 17 C -0.004075 -0.000328 0.000601 0.007960 0.000186 -0.000193 18 H 0.000903 -0.000681 0.000096 0.000148 -0.000035 -0.000021 19 O 0.001211 0.000042 0.001229 -0.000011 0.000040 0.000002 20 H -0.000144 -0.000125 0.005150 0.000013 -0.000004 -0.000168 21 H 0.005150 -0.006819 -0.000144 -0.000168 -0.000045 0.000013 22 O -0.003714 0.002148 0.000024 0.004267 -0.000021 -0.000014 23 O 0.000025 0.000000 -0.003708 -0.000013 -0.000001 0.004234 13 14 15 16 17 18 1 C -0.006107 -0.039208 0.000633 -0.004753 0.000410 -0.000015 2 C 0.001710 0.006560 0.000413 -0.000018 0.000625 -0.004723 3 C -0.038397 0.364973 -0.002003 -0.010250 -0.000148 0.000914 4 C 0.001984 0.000205 -0.000143 0.000916 -0.001978 -0.010165 5 C 0.001868 -0.011847 0.327171 0.365880 -0.029135 -0.031300 6 C 0.000118 0.001328 -0.029115 -0.031305 0.327495 0.365864 7 C -0.032825 0.004806 0.000599 0.000096 -0.004075 0.000903 8 H -0.000103 -0.000003 -0.000007 -0.000033 -0.000328 -0.000681 9 C 0.376811 -0.045507 -0.004086 0.000913 0.000601 0.000096 10 H 0.003827 -0.000129 -0.000192 -0.000021 0.007960 0.000148 11 H -0.012212 -0.000103 -0.000058 0.000005 0.000186 -0.000035 12 H -0.035929 -0.000896 0.007970 0.000149 -0.000193 -0.000021 13 H 0.572275 -0.000814 0.000184 -0.000035 -0.000058 0.000005 14 H -0.000814 0.562627 -0.000331 -0.000687 -0.000007 -0.000033 15 C 0.000184 -0.000331 4.324218 -0.029702 -0.024540 0.004090 16 H -0.000035 -0.000687 -0.029702 0.528313 0.004090 -0.002776 17 C -0.000058 -0.000007 -0.024540 0.004090 4.324025 -0.029697 18 H 0.000005 -0.000033 0.004090 -0.002776 -0.029697 0.528246 19 O 0.000040 0.000042 0.209122 0.002656 0.209096 0.002656 20 H -0.000045 -0.006819 -0.000021 0.000778 0.000006 -0.000002 21 H -0.000004 -0.000125 0.000006 -0.000002 -0.000021 0.000774 22 O -0.000001 0.000000 -0.000006 -0.000034 0.590907 0.000188 23 O -0.000022 0.002173 0.590943 0.000191 -0.000009 -0.000034 19 20 21 22 23 1 C -0.000002 0.370490 -0.047984 0.000003 0.000157 2 C -0.000002 -0.047976 0.370490 0.000156 0.000003 3 C -0.001354 -0.048887 0.005575 0.000014 -0.000624 4 C -0.001337 0.005577 -0.048881 -0.000622 0.000013 5 C -0.098213 0.000789 -0.000162 0.003830 -0.074063 6 C -0.098239 -0.000162 0.000791 -0.074046 0.003834 7 C 0.001211 -0.000144 0.005150 -0.003714 0.000025 8 H 0.000042 -0.000125 -0.006819 0.002148 0.000000 9 C 0.001229 0.005150 -0.000144 0.000024 -0.003708 10 H -0.000011 0.000013 -0.000168 0.004267 -0.000013 11 H 0.000040 -0.000004 -0.000045 -0.000021 -0.000001 12 H 0.000002 -0.000168 0.000013 -0.000014 0.004234 13 H 0.000040 -0.000045 -0.000004 -0.000001 -0.000022 14 H 0.000042 -0.006819 -0.000125 0.000000 0.002173 15 C 0.209122 -0.000021 0.000006 -0.000006 0.590943 16 H 0.002656 0.000778 -0.000002 -0.000034 0.000191 17 C 0.209096 0.000006 -0.000021 0.590907 -0.000009 18 H 0.002656 -0.000002 0.000774 0.000188 -0.000034 19 O 8.376138 0.000000 0.000000 -0.063854 -0.063849 20 H 0.000000 0.585929 -0.006811 0.000000 -0.000001 21 H 0.000000 -0.006811 0.585937 -0.000001 0.000000 22 O -0.063854 0.000000 -0.000001 7.998552 -0.000030 23 O -0.063849 -0.000001 0.000000 -0.000030 7.998490 Mulliken charges: 1 1 C -0.099820 2 C -0.099883 3 C -0.129791 4 C -0.129610 5 C -0.221073 6 C -0.220961 7 C -0.312404 8 H 0.163718 9 C -0.312381 10 H 0.184052 11 H 0.167724 12 H 0.184042 13 H 0.167729 14 H 0.163793 15 C 0.624855 16 H 0.175630 17 C 0.624788 18 H 0.175597 19 O -0.475413 20 H 0.142433 21 H 0.142431 22 O -0.457746 23 O -0.457709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042613 2 C 0.042548 3 C 0.034002 4 C 0.034108 5 C -0.045443 6 C -0.045365 7 C 0.039372 9 C 0.039390 15 C 0.624855 17 C 0.624788 19 O -0.475413 22 O -0.457746 23 O -0.457709 Electronic spatial extent (au): = 1897.9420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3047 Y= 0.0034 Z= -1.6315 Tot= 5.5499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4260 YY= -81.7953 ZZ= -68.4207 XY= 0.0024 XZ= -1.7987 YZ= -0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2120 YY= -4.5813 ZZ= 8.7933 XY= 0.0024 XZ= -1.7987 YZ= -0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6042 YYY= 0.0360 ZZZ= 0.8651 XYY= -26.9231 XXY= -0.0324 XXZ= -10.7857 XZZ= 0.2132 YZZ= -0.0005 YYZ= -4.0874 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9109 YYYY= -844.9401 ZZZZ= -410.8668 XXXY= -0.0317 XXXZ= 8.2194 YYYX= 0.0451 YYYZ= -0.0199 ZZZX= 4.2203 ZZZY= 0.0076 XXYY= -374.7194 XXZZ= -253.6026 YYZZ= -189.1874 XXYZ= -0.0206 YYXZ= 0.9350 ZZXY= 0.0002 N-N= 8.141690010951D+02 E-N=-3.055690937411D+03 KE= 6.071045238210D+02 1\1\GINC-CX1-29-9-3\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\13-Mar-20 14\0\\# opt=(calcfc,qst2) freq b3lyp/6-31g(d) geom=connectivity\\Endo TS\\0,1\C,0.718228002,2.407396653,0.7016478888\C,0.7180280775,2.407931 4485,-0.7018407326\C,-0.1025323058,1.5018960647,1.3669140636\C,-0.1032 166075,1.5033303056,-1.3676200592\C,1.0706735337,-0.3471028546,0.69891 77784\C,1.0703661511,-0.3478830766,-0.698970947\C,-1.455032707,1.15642 07937,-0.7794795765\H,-0.0017949909,1.3752275615,-2.4427424456\C,-1.45 47176723,1.1558127016,0.7788863185\H,-1.8232881265,0.2095017138,-1.183 8677297\H,-2.1562253721,1.9203152468,-1.1403907058\H,-1.8231147931,0.2 08651883,1.1825747158\H,-2.155554239,1.9195937964,1.1406933123\H,-0.00 11552057,1.3732973029,2.4419799332\C,0.1286994523,-1.3995872772,1.1392 394325\H,1.8978793879,-0.0778791477,1.3391679416\C,0.1277444608,-1.400 1430538,-1.1379261634\H,1.8968274638,-0.0786310897,-1.3401489856\O,-0. 4851057884,-1.9364555162,0.0011440506\H,1.5075128325,2.9275383677,1.23 97683267\H,1.5071730784,2.9284732632,-1.2397775989\O,-0.1525133918,-1. 7850424239,-2.2417661947\O,-0.1502206899,-1.7839492127,2.243597377\\Ve rsion=ES64L-G09RevD.01\State=1-A\HF=-612.6793109\RMSD=7.623e-09\RMSF=9 .940e-06\Dipole=0.6869109,2.0726489,-0.0007418\Quadrupole=6.4751928,-3 .0691223,-3.4060705,-1.5452429,-0.0032534,-0.0009976\PG=C01 [X(C10H10O 3)]\\@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 2 hours 13 minutes 48.6 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 13:14:34 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------- Endo TS ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.718228002,2.407396653,0.7016478888 C,0,0.7180280775,2.4079314485,-0.7018407326 C,0,-0.1025323058,1.5018960647,1.3669140636 C,0,-0.1032166075,1.5033303056,-1.3676200592 C,0,1.0706735337,-0.3471028546,0.6989177784 C,0,1.0703661511,-0.3478830766,-0.698970947 C,0,-1.455032707,1.1564207937,-0.7794795765 H,0,-0.0017949909,1.3752275615,-2.4427424456 C,0,-1.4547176723,1.1558127016,0.7788863185 H,0,-1.8232881265,0.2095017138,-1.1838677297 H,0,-2.1562253721,1.9203152468,-1.1403907058 H,0,-1.8231147931,0.208651883,1.1825747158 H,0,-2.155554239,1.9195937964,1.1406933123 H,0,-0.0011552057,1.3732973029,2.4419799332 C,0,0.1286994523,-1.3995872772,1.1392394325 H,0,1.8978793879,-0.0778791477,1.3391679416 C,0,0.1277444608,-1.4001430538,-1.1379261634 H,0,1.8968274638,-0.0786310897,-1.3401489856 O,0,-0.4851057884,-1.9364555162,0.0011440506 H,0,1.5075128325,2.9275383677,1.2397683267 H,0,1.5071730784,2.9284732632,-1.2397775989 O,0,-0.1525133918,-1.7850424239,-2.2417661947 O,0,-0.1502206899,-1.7839492127,2.243597377 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4035 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3915 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.3914 calculate D2E/DX2 analytically ! ! R5 R(2,21) 1.0877 calculate D2E/DX2 analytically ! ! R6 R(3,5) 2.2894 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0875 calculate D2E/DX2 analytically ! ! R9 R(4,6) 2.2916 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.5145 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0875 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3979 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.4795 calculate D2E/DX2 analytically ! ! R14 R(5,16) 1.0801 calculate D2E/DX2 analytically ! ! R15 R(6,17) 1.4793 calculate D2E/DX2 analytically ! ! R16 R(6,18) 1.0801 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.5584 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.0935 calculate D2E/DX2 analytically ! ! R19 R(7,11) 1.0979 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0935 calculate D2E/DX2 analytically ! ! R21 R(9,13) 1.0979 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.4001 calculate D2E/DX2 analytically ! ! R23 R(15,23) 1.2021 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.4002 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.2021 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.5725 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 119.6469 calculate D2E/DX2 analytically ! ! A3 A(3,1,20) 120.1778 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.5764 calculate D2E/DX2 analytically ! ! A5 A(1,2,21) 119.6462 calculate D2E/DX2 analytically ! ! A6 A(4,2,21) 120.1795 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 94.807 calculate D2E/DX2 analytically ! ! A8 A(1,3,9) 119.32 calculate D2E/DX2 analytically ! ! A9 A(1,3,14) 119.6449 calculate D2E/DX2 analytically ! ! A10 A(5,3,9) 99.1882 calculate D2E/DX2 analytically ! ! A11 A(5,3,14) 98.3471 calculate D2E/DX2 analytically ! ! A12 A(9,3,14) 116.1054 calculate D2E/DX2 analytically ! ! A13 A(2,4,6) 94.7789 calculate D2E/DX2 analytically ! ! A14 A(2,4,7) 119.3361 calculate D2E/DX2 analytically ! ! A15 A(2,4,8) 119.6434 calculate D2E/DX2 analytically ! ! A16 A(6,4,7) 99.1352 calculate D2E/DX2 analytically ! ! A17 A(6,4,8) 98.369 calculate D2E/DX2 analytically ! ! A18 A(7,4,8) 116.1166 calculate D2E/DX2 analytically ! ! A19 A(3,5,6) 106.9845 calculate D2E/DX2 analytically ! ! A20 A(3,5,15) 99.2897 calculate D2E/DX2 analytically ! ! A21 A(3,5,16) 91.0428 calculate D2E/DX2 analytically ! ! A22 A(6,5,15) 107.2822 calculate D2E/DX2 analytically ! ! A23 A(6,5,16) 126.3747 calculate D2E/DX2 analytically ! ! A24 A(15,5,16) 119.242 calculate D2E/DX2 analytically ! ! A25 A(4,6,5) 106.9445 calculate D2E/DX2 analytically ! ! A26 A(4,6,17) 99.3062 calculate D2E/DX2 analytically ! ! A27 A(4,6,18) 90.9897 calculate D2E/DX2 analytically ! ! A28 A(5,6,17) 107.2931 calculate D2E/DX2 analytically ! ! A29 A(5,6,18) 126.3925 calculate D2E/DX2 analytically ! ! A30 A(17,6,18) 119.2568 calculate D2E/DX2 analytically ! ! A31 A(4,7,9) 112.8458 calculate D2E/DX2 analytically ! ! A32 A(4,7,10) 110.8137 calculate D2E/DX2 analytically ! ! A33 A(4,7,11) 106.4408 calculate D2E/DX2 analytically ! ! A34 A(9,7,10) 111.6868 calculate D2E/DX2 analytically ! ! A35 A(9,7,11) 109.2153 calculate D2E/DX2 analytically ! ! A36 A(10,7,11) 105.4172 calculate D2E/DX2 analytically ! ! A37 A(3,9,7) 112.851 calculate D2E/DX2 analytically ! ! A38 A(3,9,12) 110.8155 calculate D2E/DX2 analytically ! ! A39 A(3,9,13) 106.4385 calculate D2E/DX2 analytically ! ! A40 A(7,9,12) 111.6806 calculate D2E/DX2 analytically ! ! A41 A(7,9,13) 109.2164 calculate D2E/DX2 analytically ! ! A42 A(12,9,13) 105.4174 calculate D2E/DX2 analytically ! ! A43 A(5,15,19) 108.0581 calculate D2E/DX2 analytically ! ! A44 A(5,15,23) 130.4347 calculate D2E/DX2 analytically ! ! A45 A(19,15,23) 121.4957 calculate D2E/DX2 analytically ! ! A46 A(6,17,19) 108.0556 calculate D2E/DX2 analytically ! ! A47 A(6,17,22) 130.4473 calculate D2E/DX2 analytically ! ! A48 A(19,17,22) 121.4858 calculate D2E/DX2 analytically ! ! A49 A(15,19,17) 108.8148 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0226 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,21) -165.598 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,4) 165.6215 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,21) 0.001 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,5) 67.7423 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,9) -35.6146 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,14) 170.1861 calculate D2E/DX2 analytically ! ! D8 D(20,1,3,5) -97.778 calculate D2E/DX2 analytically ! ! D9 D(20,1,3,9) 158.8652 calculate D2E/DX2 analytically ! ! D10 D(20,1,3,14) 4.6659 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,6) -67.7041 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,7) 35.5776 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,8) -170.1563 calculate D2E/DX2 analytically ! ! D14 D(21,2,4,6) 97.8376 calculate D2E/DX2 analytically ! ! D15 D(21,2,4,7) -158.8807 calculate D2E/DX2 analytically ! ! D16 D(21,2,4,8) -4.6146 calculate D2E/DX2 analytically ! ! D17 D(1,3,5,6) -58.2075 calculate D2E/DX2 analytically ! ! D18 D(1,3,5,15) -169.5976 calculate D2E/DX2 analytically ! ! D19 D(1,3,5,16) 70.5314 calculate D2E/DX2 analytically ! ! D20 D(9,3,5,6) 62.5499 calculate D2E/DX2 analytically ! ! D21 D(9,3,5,15) -48.8401 calculate D2E/DX2 analytically ! ! D22 D(9,3,5,16) -168.7112 calculate D2E/DX2 analytically ! ! D23 D(14,3,5,6) -179.1396 calculate D2E/DX2 analytically ! ! D24 D(14,3,5,15) 69.4704 calculate D2E/DX2 analytically ! ! D25 D(14,3,5,16) -50.4007 calculate D2E/DX2 analytically ! ! D26 D(1,3,9,7) 33.7059 calculate D2E/DX2 analytically ! ! D27 D(1,3,9,12) 159.7989 calculate D2E/DX2 analytically ! ! D28 D(1,3,9,13) -86.0777 calculate D2E/DX2 analytically ! ! D29 D(5,3,9,7) -67.1423 calculate D2E/DX2 analytically ! ! D30 D(5,3,9,12) 58.9508 calculate D2E/DX2 analytically ! ! D31 D(5,3,9,13) 173.0742 calculate D2E/DX2 analytically ! ! D32 D(14,3,9,7) -171.2074 calculate D2E/DX2 analytically ! ! D33 D(14,3,9,12) -45.1143 calculate D2E/DX2 analytically ! ! D34 D(14,3,9,13) 69.0091 calculate D2E/DX2 analytically ! ! D35 D(2,4,6,5) 58.1335 calculate D2E/DX2 analytically ! ! D36 D(2,4,6,17) 169.53 calculate D2E/DX2 analytically ! ! D37 D(2,4,6,18) -70.5925 calculate D2E/DX2 analytically ! ! D38 D(7,4,6,5) -62.6237 calculate D2E/DX2 analytically ! ! D39 D(7,4,6,17) 48.7728 calculate D2E/DX2 analytically ! ! D40 D(7,4,6,18) 168.6504 calculate D2E/DX2 analytically ! ! D41 D(8,4,6,5) 179.0619 calculate D2E/DX2 analytically ! ! D42 D(8,4,6,17) -69.5416 calculate D2E/DX2 analytically ! ! D43 D(8,4,6,18) 50.336 calculate D2E/DX2 analytically ! ! D44 D(2,4,7,9) -33.6733 calculate D2E/DX2 analytically ! ! D45 D(2,4,7,10) -159.7691 calculate D2E/DX2 analytically ! ! D46 D(2,4,7,11) 86.1074 calculate D2E/DX2 analytically ! ! D47 D(6,4,7,9) 67.1141 calculate D2E/DX2 analytically ! ! D48 D(6,4,7,10) -58.9817 calculate D2E/DX2 analytically ! ! D49 D(6,4,7,11) -173.1052 calculate D2E/DX2 analytically ! ! D50 D(8,4,7,9) 171.1786 calculate D2E/DX2 analytically ! ! D51 D(8,4,7,10) 45.0828 calculate D2E/DX2 analytically ! ! D52 D(8,4,7,11) -69.0407 calculate D2E/DX2 analytically ! ! D53 D(3,5,6,4) 0.0396 calculate D2E/DX2 analytically ! ! D54 D(3,5,6,17) -105.7381 calculate D2E/DX2 analytically ! ! D55 D(3,5,6,18) 104.3394 calculate D2E/DX2 analytically ! ! D56 D(15,5,6,4) 105.8108 calculate D2E/DX2 analytically ! ! D57 D(15,5,6,17) 0.0331 calculate D2E/DX2 analytically ! ! D58 D(15,5,6,18) -149.8894 calculate D2E/DX2 analytically ! ! D59 D(16,5,6,4) -104.3558 calculate D2E/DX2 analytically ! ! D60 D(16,5,6,17) 149.8665 calculate D2E/DX2 analytically ! ! D61 D(16,5,6,18) -0.056 calculate D2E/DX2 analytically ! ! D62 D(3,5,15,19) 106.8622 calculate D2E/DX2 analytically ! ! D63 D(3,5,15,23) -71.8964 calculate D2E/DX2 analytically ! ! D64 D(6,5,15,19) -4.2921 calculate D2E/DX2 analytically ! ! D65 D(6,5,15,23) 176.9493 calculate D2E/DX2 analytically ! ! D66 D(16,5,15,19) -156.6663 calculate D2E/DX2 analytically ! ! D67 D(16,5,15,23) 24.5751 calculate D2E/DX2 analytically ! ! D68 D(4,6,17,19) -106.8844 calculate D2E/DX2 analytically ! ! D69 D(4,6,17,22) 71.8789 calculate D2E/DX2 analytically ! ! D70 D(5,6,17,19) 4.2362 calculate D2E/DX2 analytically ! ! D71 D(5,6,17,22) -177.0005 calculate D2E/DX2 analytically ! ! D72 D(18,6,17,19) 156.6932 calculate D2E/DX2 analytically ! ! D73 D(18,6,17,22) -24.5435 calculate D2E/DX2 analytically ! ! D74 D(4,7,9,3) -0.0159 calculate D2E/DX2 analytically ! ! D75 D(4,7,9,12) -125.6436 calculate D2E/DX2 analytically ! ! D76 D(4,7,9,13) 118.1542 calculate D2E/DX2 analytically ! ! D77 D(10,7,9,3) 125.6101 calculate D2E/DX2 analytically ! ! D78 D(10,7,9,12) -0.0175 calculate D2E/DX2 analytically ! ! D79 D(10,7,9,13) -116.2197 calculate D2E/DX2 analytically ! ! D80 D(11,7,9,3) -118.185 calculate D2E/DX2 analytically ! ! D81 D(11,7,9,12) 116.1873 calculate D2E/DX2 analytically ! ! D82 D(11,7,9,13) -0.0149 calculate D2E/DX2 analytically ! ! D83 D(5,15,19,17) 7.0168 calculate D2E/DX2 analytically ! ! D84 D(23,15,19,17) -174.0914 calculate D2E/DX2 analytically ! ! D85 D(6,17,19,15) -6.9963 calculate D2E/DX2 analytically ! ! D86 D(22,17,19,15) 174.1073 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718228 2.407397 0.701648 2 6 0 0.718028 2.407931 -0.701841 3 6 0 -0.102532 1.501896 1.366914 4 6 0 -0.103217 1.503330 -1.367620 5 6 0 1.070674 -0.347103 0.698918 6 6 0 1.070366 -0.347883 -0.698971 7 6 0 -1.455033 1.156421 -0.779480 8 1 0 -0.001795 1.375228 -2.442742 9 6 0 -1.454718 1.155813 0.778886 10 1 0 -1.823288 0.209502 -1.183868 11 1 0 -2.156225 1.920315 -1.140391 12 1 0 -1.823115 0.208652 1.182575 13 1 0 -2.155554 1.919594 1.140693 14 1 0 -0.001155 1.373297 2.441980 15 6 0 0.128699 -1.399587 1.139239 16 1 0 1.897879 -0.077879 1.339168 17 6 0 0.127744 -1.400143 -1.137926 18 1 0 1.896827 -0.078631 -1.340149 19 8 0 -0.485106 -1.936456 0.001144 20 1 0 1.507513 2.927538 1.239768 21 1 0 1.507173 2.928473 -1.239778 22 8 0 -0.152513 -1.785042 -2.241766 23 8 0 -0.150221 -1.783949 2.243597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403489 0.000000 3 C 1.391459 2.402908 0.000000 4 C 2.402910 1.391405 2.734535 0.000000 5 C 2.776957 3.110739 2.289417 3.012092 0.000000 6 C 3.110836 2.778248 3.010856 2.291589 1.397889 7 C 2.912343 2.508884 2.560394 1.514484 3.290203 8 H 3.386886 2.148339 3.813093 1.087467 3.739872 9 C 2.508809 2.912246 1.514581 2.560237 2.939856 10 H 3.852949 3.394662 3.337330 2.160186 3.497099 11 H 3.448599 2.948123 3.267921 2.107215 4.351680 12 H 3.394730 3.852955 2.160293 3.337325 2.986101 13 H 2.947768 3.448316 2.107260 3.267568 3.967572 14 H 2.148402 3.386931 1.087466 3.813185 2.673361 15 C 3.877133 4.270139 2.919574 3.842533 1.479501 16 H 2.823934 3.425933 2.549138 3.719047 1.080126 17 C 4.269668 3.878149 3.840453 2.921688 2.317759 18 H 3.426130 2.824889 3.718023 2.550203 2.216394 19 O 4.561553 4.562392 3.719402 3.721758 2.330961 20 H 1.087700 2.159427 2.154267 3.379540 3.347629 21 H 2.159418 1.087699 3.379514 2.154236 3.831249 22 O 5.196001 4.550851 4.881499 3.402934 3.494493 23 O 4.549636 5.196280 3.401121 4.883575 2.437446 6 7 8 9 10 6 C 0.000000 7 C 2.940587 0.000000 8 H 2.675702 2.219509 0.000000 9 C 3.289561 1.558366 3.540907 0.000000 10 H 2.986476 1.093525 2.502303 2.209921 0.000000 11 H 3.968686 1.097936 2.575813 2.181789 1.743451 12 H 3.496023 2.209843 4.221496 1.093524 2.366443 13 H 4.351135 2.181795 4.216162 1.097924 2.904892 14 H 3.738475 3.540988 4.884723 2.219465 4.221535 15 C 2.317722 3.566913 4.532904 3.027727 3.434567 16 H 2.216233 4.153815 4.474721 3.616050 4.505040 17 C 1.479347 3.028149 3.069529 3.565286 2.529742 18 H 1.080113 3.615891 2.633284 4.152953 3.734529 19 O 2.330926 3.334069 4.144082 3.332740 2.792869 20 H 3.831213 3.998862 4.271834 3.482274 4.935177 21 H 3.349296 3.482342 2.477233 3.998766 4.299756 22 O 2.437433 3.533701 3.170239 4.412336 2.808709 23 O 3.494399 4.414443 5.653690 3.534019 4.303547 11 12 13 14 15 11 H 0.000000 12 H 2.904638 0.000000 13 H 2.281084 1.743443 0.000000 14 H 4.216270 2.502406 2.575504 0.000000 15 C 4.630264 2.529405 4.029241 3.066412 0.000000 16 H 5.155265 3.735294 4.523231 2.632193 2.217404 17 C 4.030132 3.432025 4.628846 4.530377 2.277166 18 H 4.523597 4.503847 5.154540 4.473805 3.319423 19 O 4.355505 2.790615 4.354089 4.140815 1.400088 20 H 4.483596 4.299848 3.800504 2.477308 4.542604 21 H 3.800888 4.935184 4.483308 4.271881 5.127574 22 O 4.354029 4.300214 5.401623 5.651150 3.414507 23 O 5.403425 2.809769 4.353618 3.166983 1.202139 16 17 18 19 20 16 H 0.000000 17 C 3.319300 0.000000 18 H 2.679317 2.217418 0.000000 19 O 3.305031 1.400249 3.305175 0.000000 20 H 3.032293 5.126989 3.980527 5.400292 0.000000 21 H 3.980172 4.544240 3.033905 5.401536 2.479546 22 O 4.465603 1.202146 2.815058 2.272485 6.089761 23 O 2.814850 3.414568 4.465619 2.272444 5.094494 21 22 23 21 H 0.000000 22 O 5.096643 0.000000 23 O 6.089974 4.485364 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332244 0.703760 -0.700863 2 6 0 -2.333868 -0.699727 -0.701662 3 6 0 -1.408677 1.367731 0.100589 4 6 0 -1.412226 -1.366801 0.099336 5 6 0 0.413981 0.699187 -1.112835 6 6 0 0.413679 -0.698701 -1.113551 7 6 0 -1.035687 -0.779922 1.443751 8 1 0 -1.287185 -2.441946 -0.005608 9 6 0 -1.033872 0.778443 1.444544 10 1 0 -0.081336 -1.185303 1.791138 11 1 0 -1.784510 -1.140766 2.161050 12 1 0 -0.078647 1.181137 1.792649 13 1 0 -1.782026 1.140317 2.162005 14 1 0 -1.281464 2.442772 -0.002774 15 6 0 1.486945 1.138012 -0.193541 16 1 0 0.127419 1.340252 -1.933561 17 6 0 1.485748 -1.139154 -0.194237 18 1 0 0.126106 -1.339065 -1.934454 19 8 0 2.036084 -0.000945 0.407683 20 1 0 -2.868924 1.242859 -1.478320 21 1 0 -2.871783 -1.236685 -1.479744 22 8 0 1.875762 -2.243493 0.076831 23 8 0 1.878113 2.241870 0.077791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958989 0.8576503 0.6606150 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1690010951 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310917 A.U. after 1 cycles NFock= 1 Conv=0.53D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.62D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.07D-12 4.19D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.37D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 415 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15156 -19.15154 -10.32739 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21123 Alpha occ. eigenvalues -- -10.21071 -10.20925 -10.20908 -1.12481 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76793 Alpha occ. eigenvalues -- -0.68534 -0.63850 -0.62134 -0.61582 -0.57097 Alpha occ. eigenvalues -- -0.53391 -0.50647 -0.50299 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39233 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05187 0.03437 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09412 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15048 0.17167 0.17418 0.18641 Alpha virt. eigenvalues -- 0.19721 0.21328 0.21437 0.22504 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27931 0.32355 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40196 0.42383 0.44883 0.45761 0.46692 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52322 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56003 0.57677 0.58960 0.60040 0.60798 Alpha virt. eigenvalues -- 0.61605 0.63703 0.64179 0.64839 0.67739 Alpha virt. eigenvalues -- 0.69909 0.69964 0.73253 0.76276 0.76493 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82585 0.83833 0.84026 0.85383 0.86171 Alpha virt. eigenvalues -- 0.86523 0.88675 0.89331 0.91081 0.93355 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03242 1.07039 1.07686 1.10062 1.10348 Alpha virt. eigenvalues -- 1.13319 1.16467 1.17527 1.21532 1.22879 Alpha virt. eigenvalues -- 1.24039 1.27617 1.33208 1.35505 1.38809 Alpha virt. eigenvalues -- 1.38851 1.39704 1.43765 1.47162 1.47353 Alpha virt. eigenvalues -- 1.48139 1.50626 1.51623 1.60111 1.62370 Alpha virt. eigenvalues -- 1.68561 1.70753 1.71615 1.73487 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78513 1.80425 1.80957 1.83290 Alpha virt. eigenvalues -- 1.84634 1.85162 1.85176 1.87088 1.89812 Alpha virt. eigenvalues -- 1.94858 1.95139 1.95989 1.98227 1.98762 Alpha virt. eigenvalues -- 2.04132 2.04612 2.06700 2.09127 2.09855 Alpha virt. eigenvalues -- 2.14602 2.15957 2.22482 2.22932 2.25723 Alpha virt. eigenvalues -- 2.25855 2.28492 2.29264 2.30830 2.36273 Alpha virt. eigenvalues -- 2.36521 2.40350 2.42318 2.44865 2.50044 Alpha virt. eigenvalues -- 2.52770 2.55807 2.58301 2.62663 2.64354 Alpha virt. eigenvalues -- 2.65717 2.65991 2.67469 2.69509 2.70049 Alpha virt. eigenvalues -- 2.72313 2.81563 2.82334 2.90360 2.91249 Alpha virt. eigenvalues -- 2.99703 3.02483 3.09363 3.14511 3.23548 Alpha virt. eigenvalues -- 4.04691 4.11118 4.12093 4.20149 4.28984 Alpha virt. eigenvalues -- 4.29800 4.37615 4.39941 4.48851 4.55242 Alpha virt. eigenvalues -- 4.58705 4.73812 4.97424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899238 0.514815 0.538737 -0.039104 -0.010329 -0.028576 2 C 0.514815 4.898967 -0.039103 0.538907 -0.028547 -0.010209 3 C 0.538737 -0.039103 4.979994 -0.022521 0.099174 -0.016577 4 C -0.039104 0.538907 -0.022521 4.979598 -0.016516 0.098953 5 C -0.010329 -0.028547 0.099174 -0.016516 5.385663 0.356839 6 C -0.028576 -0.010209 -0.016577 0.098953 0.356839 5.385295 7 C -0.029362 -0.031817 -0.033535 0.381334 -0.009475 -0.004615 8 H 0.006558 -0.039228 0.000205 0.364992 0.001318 -0.011768 9 C -0.031824 -0.029366 0.381279 -0.033538 -0.004681 -0.009499 10 H 0.000809 0.003524 0.001459 -0.031101 0.000911 -0.008224 11 H 0.001709 -0.006104 0.001987 -0.038422 0.000118 0.001862 12 H 0.003527 0.000809 -0.031122 0.001458 -0.008219 0.000915 13 H -0.006107 0.001710 -0.038397 0.001984 0.001868 0.000118 14 H -0.039208 0.006560 0.364973 0.000205 -0.011847 0.001328 15 C 0.000633 0.000413 -0.002003 -0.000143 0.327171 -0.029115 16 H -0.004753 -0.000018 -0.010250 0.000916 0.365880 -0.031305 17 C 0.000410 0.000625 -0.000148 -0.001978 -0.029135 0.327495 18 H -0.000015 -0.004723 0.000914 -0.010165 -0.031300 0.365865 19 O -0.000002 -0.000002 -0.001354 -0.001337 -0.098213 -0.098239 20 H 0.370490 -0.047976 -0.048887 0.005577 0.000789 -0.000162 21 H -0.047984 0.370490 0.005575 -0.048881 -0.000162 0.000791 22 O 0.000003 0.000156 0.000014 -0.000622 0.003830 -0.074046 23 O 0.000157 0.000003 -0.000624 0.000013 -0.074063 0.003834 7 8 9 10 11 12 1 C -0.029362 0.006558 -0.031824 0.000809 0.001709 0.003527 2 C -0.031817 -0.039228 -0.029366 0.003524 -0.006104 0.000809 3 C -0.033535 0.000205 0.381279 0.001459 0.001987 -0.031122 4 C 0.381334 0.364992 -0.033538 -0.031101 -0.038422 0.001458 5 C -0.009475 0.001318 -0.004681 0.000911 0.000118 -0.008219 6 C -0.004615 -0.011768 -0.009499 -0.008224 0.001862 0.000915 7 C 5.081229 -0.045515 0.321505 0.360070 0.376824 -0.026271 8 H -0.045515 0.562658 0.004806 -0.000901 -0.000805 -0.000129 9 C 0.321505 0.004806 5.081327 -0.026269 -0.032836 0.360099 10 H 0.360070 -0.000901 -0.026269 0.544460 -0.035944 -0.008527 11 H 0.376824 -0.000805 -0.032836 -0.035944 0.572311 0.003827 12 H -0.026271 -0.000129 0.360099 -0.008527 0.003827 0.544444 13 H -0.032825 -0.000103 0.376811 0.003827 -0.012212 -0.035929 14 H 0.004806 -0.000003 -0.045507 -0.000129 -0.000103 -0.000896 15 C 0.000599 -0.000007 -0.004086 -0.000192 -0.000058 0.007970 16 H 0.000096 -0.000033 0.000913 -0.000021 0.000005 0.000149 17 C -0.004075 -0.000328 0.000601 0.007960 0.000186 -0.000193 18 H 0.000903 -0.000681 0.000096 0.000148 -0.000035 -0.000021 19 O 0.001211 0.000042 0.001229 -0.000011 0.000040 0.000002 20 H -0.000144 -0.000125 0.005150 0.000013 -0.000004 -0.000168 21 H 0.005150 -0.006819 -0.000144 -0.000168 -0.000045 0.000013 22 O -0.003714 0.002148 0.000024 0.004267 -0.000021 -0.000014 23 O 0.000025 0.000000 -0.003708 -0.000013 -0.000001 0.004234 13 14 15 16 17 18 1 C -0.006107 -0.039208 0.000633 -0.004753 0.000410 -0.000015 2 C 0.001710 0.006560 0.000413 -0.000018 0.000625 -0.004723 3 C -0.038397 0.364973 -0.002003 -0.010250 -0.000148 0.000914 4 C 0.001984 0.000205 -0.000143 0.000916 -0.001978 -0.010165 5 C 0.001868 -0.011847 0.327171 0.365880 -0.029135 -0.031300 6 C 0.000118 0.001328 -0.029115 -0.031305 0.327495 0.365865 7 C -0.032825 0.004806 0.000599 0.000096 -0.004075 0.000903 8 H -0.000103 -0.000003 -0.000007 -0.000033 -0.000328 -0.000681 9 C 0.376811 -0.045507 -0.004086 0.000913 0.000601 0.000096 10 H 0.003827 -0.000129 -0.000192 -0.000021 0.007960 0.000148 11 H -0.012212 -0.000103 -0.000058 0.000005 0.000186 -0.000035 12 H -0.035929 -0.000896 0.007970 0.000149 -0.000193 -0.000021 13 H 0.572275 -0.000814 0.000184 -0.000035 -0.000058 0.000005 14 H -0.000814 0.562627 -0.000331 -0.000687 -0.000007 -0.000033 15 C 0.000184 -0.000331 4.324217 -0.029702 -0.024540 0.004090 16 H -0.000035 -0.000687 -0.029702 0.528313 0.004090 -0.002776 17 C -0.000058 -0.000007 -0.024540 0.004090 4.324025 -0.029697 18 H 0.000005 -0.000033 0.004090 -0.002776 -0.029697 0.528246 19 O 0.000040 0.000042 0.209122 0.002656 0.209096 0.002656 20 H -0.000045 -0.006819 -0.000021 0.000778 0.000006 -0.000002 21 H -0.000004 -0.000125 0.000006 -0.000002 -0.000021 0.000774 22 O -0.000001 0.000000 -0.000006 -0.000034 0.590907 0.000188 23 O -0.000022 0.002173 0.590943 0.000191 -0.000009 -0.000034 19 20 21 22 23 1 C -0.000002 0.370490 -0.047984 0.000003 0.000157 2 C -0.000002 -0.047976 0.370490 0.000156 0.000003 3 C -0.001354 -0.048887 0.005575 0.000014 -0.000624 4 C -0.001337 0.005577 -0.048881 -0.000622 0.000013 5 C -0.098213 0.000789 -0.000162 0.003830 -0.074063 6 C -0.098239 -0.000162 0.000791 -0.074046 0.003834 7 C 0.001211 -0.000144 0.005150 -0.003714 0.000025 8 H 0.000042 -0.000125 -0.006819 0.002148 0.000000 9 C 0.001229 0.005150 -0.000144 0.000024 -0.003708 10 H -0.000011 0.000013 -0.000168 0.004267 -0.000013 11 H 0.000040 -0.000004 -0.000045 -0.000021 -0.000001 12 H 0.000002 -0.000168 0.000013 -0.000014 0.004234 13 H 0.000040 -0.000045 -0.000004 -0.000001 -0.000022 14 H 0.000042 -0.006819 -0.000125 0.000000 0.002173 15 C 0.209122 -0.000021 0.000006 -0.000006 0.590943 16 H 0.002656 0.000778 -0.000002 -0.000034 0.000191 17 C 0.209096 0.000006 -0.000021 0.590907 -0.000009 18 H 0.002656 -0.000002 0.000774 0.000188 -0.000034 19 O 8.376138 0.000000 0.000000 -0.063854 -0.063849 20 H 0.000000 0.585929 -0.006811 0.000000 -0.000001 21 H 0.000000 -0.006811 0.585937 -0.000001 0.000000 22 O -0.063854 0.000000 -0.000001 7.998552 -0.000030 23 O -0.063849 -0.000001 0.000000 -0.000030 7.998491 Mulliken charges: 1 1 C -0.099820 2 C -0.099884 3 C -0.129791 4 C -0.129610 5 C -0.221075 6 C -0.220959 7 C -0.312404 8 H 0.163718 9 C -0.312381 10 H 0.184052 11 H 0.167724 12 H 0.184042 13 H 0.167729 14 H 0.163793 15 C 0.624856 16 H 0.175630 17 C 0.624787 18 H 0.175596 19 O -0.475412 20 H 0.142433 21 H 0.142431 22 O -0.457746 23 O -0.457710 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042613 2 C 0.042547 3 C 0.034001 4 C 0.034109 5 C -0.045444 6 C -0.045363 7 C 0.039372 9 C 0.039390 15 C 0.624856 17 C 0.624787 19 O -0.475412 22 O -0.457746 23 O -0.457710 APT charges: 1 1 C -0.068431 2 C -0.068711 3 C 0.072783 4 C 0.073705 5 C -0.129072 6 C -0.130499 7 C 0.047594 8 H 0.003875 9 C 0.047761 10 H 0.012536 11 H -0.011313 12 H 0.012505 13 H -0.011307 14 H 0.004024 15 C 1.096631 16 H 0.019607 17 C 1.097154 18 H 0.019846 19 O -0.751419 20 H 0.031971 21 H 0.031949 22 O -0.700684 23 O -0.700507 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036460 2 C -0.036761 3 C 0.076807 4 C 0.077579 5 C -0.109465 6 C -0.110653 7 C 0.048817 9 C 0.048959 15 C 1.096631 17 C 1.097154 19 O -0.751419 22 O -0.700684 23 O -0.700507 Electronic spatial extent (au): = 1897.9420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3047 Y= 0.0034 Z= -1.6315 Tot= 5.5499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4260 YY= -81.7953 ZZ= -68.4207 XY= 0.0024 XZ= -1.7987 YZ= -0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2120 YY= -4.5813 ZZ= 8.7933 XY= 0.0024 XZ= -1.7987 YZ= -0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6041 YYY= 0.0359 ZZZ= 0.8651 XYY= -26.9231 XXY= -0.0325 XXZ= -10.7857 XZZ= 0.2132 YZZ= -0.0005 YYZ= -4.0874 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9110 YYYY= -844.9401 ZZZZ= -410.8668 XXXY= -0.0318 XXXZ= 8.2194 YYYX= 0.0450 YYYZ= -0.0199 ZZZX= 4.2203 ZZZY= 0.0076 XXYY= -374.7194 XXZZ= -253.6026 YYZZ= -189.1874 XXYZ= -0.0206 YYXZ= 0.9350 ZZXY= 0.0002 N-N= 8.141690010951D+02 E-N=-3.055690935210D+03 KE= 6.071045240333D+02 Exact polarizability: 125.195 -0.005 122.748 4.413 -0.003 86.864 Approx polarizability: 224.846 -0.047 242.568 7.537 0.001 134.565 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -448.5506 -13.8783 -11.6973 0.0008 0.0009 0.0011 Low frequencies --- 3.2713 53.3242 109.1164 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1543274 16.5048293 7.6584699 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -448.5506 53.2121 109.1120 Red. masses -- 7.7842 4.6180 5.9095 Frc consts -- 0.9228 0.0077 0.0415 IR Inten -- 5.5098 0.4097 0.0647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.03 -0.04 -0.09 -0.07 0.12 0.09 -0.05 2 6 -0.02 0.06 -0.02 0.04 -0.09 0.07 -0.12 0.09 0.05 3 6 0.33 -0.09 -0.18 -0.10 0.04 -0.11 0.26 -0.02 -0.11 4 6 0.33 0.09 -0.17 0.11 0.04 0.11 -0.26 -0.02 0.11 5 6 -0.29 0.08 0.24 0.02 0.02 0.03 -0.05 -0.09 0.01 6 6 -0.29 -0.08 0.24 -0.02 0.02 -0.03 0.05 -0.09 0.00 7 6 0.01 0.00 -0.02 0.10 0.19 0.05 -0.07 0.01 0.04 8 1 0.19 0.07 -0.10 0.17 0.04 0.21 -0.39 -0.03 0.14 9 6 0.01 0.00 -0.02 -0.10 0.19 -0.05 0.07 0.01 -0.04 10 1 -0.03 0.01 0.11 0.16 0.34 0.04 -0.07 -0.06 -0.04 11 1 -0.11 -0.03 -0.17 0.18 0.15 0.11 -0.02 0.12 0.15 12 1 -0.03 -0.01 0.11 -0.16 0.34 -0.04 0.07 -0.06 0.04 13 1 -0.11 0.03 -0.17 -0.18 0.15 -0.11 0.02 0.12 -0.15 14 1 0.19 -0.07 -0.10 -0.17 0.04 -0.21 0.39 -0.03 -0.14 15 6 -0.04 0.01 0.02 -0.01 -0.05 0.09 -0.08 -0.03 0.04 16 1 0.12 -0.07 -0.04 0.06 0.06 0.04 0.02 -0.12 -0.05 17 6 -0.04 -0.01 0.02 0.01 -0.05 -0.09 0.08 -0.03 -0.04 18 1 0.12 0.07 -0.04 -0.06 0.06 -0.04 -0.02 -0.12 0.05 19 8 -0.01 0.00 -0.03 0.00 -0.09 0.00 0.00 0.02 0.00 20 1 -0.20 0.01 0.15 -0.07 -0.20 -0.12 0.21 0.12 -0.09 21 1 -0.20 -0.01 0.15 0.07 -0.20 0.12 -0.21 0.12 0.09 22 8 0.02 0.00 -0.01 0.02 -0.07 -0.19 0.24 0.01 -0.10 23 8 0.02 0.00 -0.01 -0.02 -0.07 0.19 -0.24 0.01 0.10 4 5 6 A A A Frequencies -- 135.7083 161.6128 181.6100 Red. masses -- 8.0302 6.4368 13.9086 Frc consts -- 0.0871 0.0991 0.2703 IR Inten -- 5.7007 0.2086 1.0027 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.05 -0.07 0.13 0.08 0.05 0.00 0.03 2 6 0.08 0.00 0.05 0.07 0.13 -0.08 0.05 0.00 0.03 3 6 0.16 0.00 -0.03 -0.19 0.14 0.17 0.06 0.01 0.01 4 6 0.15 0.00 -0.03 0.19 0.14 -0.17 0.06 -0.01 0.01 5 6 0.04 0.00 -0.18 0.07 -0.18 -0.10 0.01 0.00 -0.08 6 6 0.04 0.00 -0.18 -0.07 -0.18 0.10 0.01 0.00 -0.08 7 6 0.25 0.00 -0.05 0.00 0.06 -0.06 0.11 0.00 0.00 8 1 0.17 0.01 -0.04 0.16 0.14 -0.17 0.05 -0.01 0.01 9 6 0.25 0.00 -0.05 0.00 0.06 0.06 0.11 0.00 0.00 10 1 0.26 -0.01 -0.10 -0.06 0.05 0.07 0.11 0.01 -0.01 11 1 0.28 0.00 -0.01 -0.13 0.02 -0.22 0.12 0.00 0.01 12 1 0.26 0.01 -0.10 0.06 0.05 -0.07 0.11 -0.01 -0.01 13 1 0.28 0.00 -0.01 0.13 0.02 0.22 0.12 0.00 0.01 14 1 0.17 -0.01 -0.04 -0.16 0.14 0.17 0.05 0.01 0.01 15 6 -0.12 0.01 -0.02 -0.07 -0.08 -0.07 -0.12 -0.01 0.05 16 1 0.05 0.02 -0.17 -0.07 -0.22 -0.08 0.10 -0.01 -0.12 17 6 -0.12 -0.01 -0.02 0.07 -0.08 0.07 -0.12 0.01 0.05 18 1 0.05 -0.02 -0.17 0.07 -0.22 0.08 0.10 0.01 -0.12 19 8 -0.14 0.00 -0.01 0.00 -0.05 0.00 -0.58 0.00 0.52 20 1 0.02 0.00 0.09 -0.12 0.16 0.13 0.04 0.00 0.04 21 1 0.02 0.00 0.09 0.12 0.16 -0.13 0.04 0.00 0.04 22 8 -0.29 -0.02 0.18 0.21 -0.05 0.00 0.18 0.05 -0.25 23 8 -0.29 0.02 0.18 -0.21 -0.05 0.00 0.18 -0.05 -0.25 7 8 9 A A A Frequencies -- 223.4430 237.9494 364.2404 Red. masses -- 1.8672 3.7382 3.1225 Frc consts -- 0.0549 0.1247 0.2441 IR Inten -- 0.0026 2.1621 3.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.02 0.22 0.00 -0.07 -0.08 0.00 0.13 2 6 -0.04 0.05 0.02 0.22 0.00 -0.07 -0.08 0.00 0.13 3 6 0.02 0.02 0.02 0.07 0.00 0.09 0.11 -0.02 -0.04 4 6 -0.02 0.02 -0.02 0.07 0.00 0.09 0.11 0.02 -0.04 5 6 -0.02 -0.02 0.01 -0.03 0.00 -0.03 0.09 0.01 -0.14 6 6 0.02 -0.02 -0.01 -0.03 0.00 -0.03 0.09 -0.01 -0.14 7 6 0.16 -0.02 -0.06 -0.12 0.00 0.15 -0.14 0.00 0.04 8 1 -0.07 0.01 -0.03 0.11 0.00 0.11 0.17 0.03 -0.08 9 6 -0.16 -0.02 0.05 -0.12 0.00 0.15 -0.14 0.00 0.04 10 1 0.32 0.14 -0.30 -0.15 0.01 0.27 -0.21 0.01 0.25 11 1 0.41 -0.22 0.10 -0.22 -0.02 0.04 -0.32 0.00 -0.15 12 1 -0.31 0.14 0.30 -0.16 -0.01 0.28 -0.21 -0.01 0.25 13 1 -0.41 -0.22 -0.10 -0.23 0.01 0.03 -0.32 0.00 -0.15 14 1 0.07 0.01 0.03 0.11 0.00 0.11 0.17 -0.03 -0.08 15 6 -0.01 -0.01 0.00 -0.04 0.00 -0.05 0.03 0.00 -0.05 16 1 -0.02 -0.02 0.02 -0.06 0.01 -0.01 0.11 0.00 -0.15 17 6 0.01 -0.01 0.00 -0.04 0.00 -0.05 0.03 0.00 -0.05 18 1 0.02 -0.02 -0.02 -0.06 -0.01 -0.01 0.11 0.00 -0.15 19 8 0.00 0.00 0.00 -0.03 0.00 -0.05 -0.05 0.00 -0.02 20 1 0.09 0.06 -0.06 0.40 0.00 -0.20 -0.22 -0.01 0.22 21 1 -0.09 0.06 0.06 0.40 0.00 -0.20 -0.22 0.01 0.22 22 8 0.00 -0.01 0.04 -0.07 -0.02 -0.06 0.04 0.02 0.05 23 8 0.00 -0.01 -0.04 -0.07 0.02 -0.06 0.04 -0.02 0.05 10 11 12 A A A Frequencies -- 406.8808 414.3028 527.9829 Red. masses -- 9.8414 5.9023 3.6653 Frc consts -- 0.9599 0.5969 0.6020 IR Inten -- 7.9804 0.1988 0.0281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.08 -0.07 0.00 0.10 0.21 -0.13 -0.03 2 6 -0.06 0.00 0.08 0.07 0.00 -0.10 -0.21 -0.13 0.03 3 6 0.06 0.00 -0.05 0.02 0.02 0.03 -0.01 -0.01 0.14 4 6 0.06 0.00 -0.05 -0.02 0.02 -0.03 0.01 -0.01 -0.14 5 6 0.17 -0.03 0.09 -0.26 0.02 0.26 0.02 -0.01 0.01 6 6 0.18 0.03 0.09 0.26 0.02 -0.26 -0.02 -0.01 -0.01 7 6 -0.04 0.00 -0.03 -0.03 0.10 -0.04 -0.03 0.12 -0.14 8 1 0.12 0.01 -0.10 0.06 0.03 0.01 0.03 -0.03 0.07 9 6 -0.04 0.01 -0.03 0.03 0.10 0.04 0.03 0.12 0.14 10 1 -0.08 0.00 0.08 -0.06 0.06 0.00 -0.09 0.06 -0.06 11 1 -0.12 0.01 -0.11 -0.08 0.12 -0.08 -0.12 0.08 -0.26 12 1 -0.08 0.00 0.08 0.07 0.06 0.00 0.09 0.06 0.06 13 1 -0.12 -0.01 -0.11 0.08 0.12 0.08 0.12 0.08 0.26 14 1 0.12 -0.01 -0.10 -0.07 0.03 -0.01 -0.03 -0.03 -0.07 15 6 0.07 0.02 0.10 -0.13 -0.07 0.11 0.01 0.01 0.02 16 1 0.24 0.01 0.11 -0.23 0.15 0.34 -0.03 0.02 0.06 17 6 0.07 -0.03 0.10 0.13 -0.07 -0.11 -0.01 0.01 -0.02 18 1 0.24 -0.01 0.10 0.22 0.15 -0.35 0.03 0.02 -0.06 19 8 0.21 0.00 0.24 0.00 -0.05 0.00 0.00 0.01 0.00 20 1 -0.18 -0.01 0.15 -0.14 0.04 0.18 0.48 -0.07 -0.18 21 1 -0.18 0.01 0.15 0.15 0.04 -0.18 -0.48 -0.07 0.18 22 8 -0.26 -0.23 -0.26 0.03 -0.05 0.13 -0.01 0.01 0.00 23 8 -0.26 0.23 -0.26 -0.03 -0.05 -0.13 0.01 0.01 0.00 13 14 15 A A A Frequencies -- 559.1929 592.3723 601.3749 Red. masses -- 3.5221 6.2087 4.8688 Frc consts -- 0.6489 1.2836 1.0374 IR Inten -- 0.1514 0.1999 10.0573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 0.21 0.15 0.03 0.18 -0.02 -0.04 0.07 2 6 0.06 -0.08 -0.21 0.15 -0.03 0.18 0.02 -0.04 -0.07 3 6 0.13 -0.06 0.02 0.01 0.33 -0.02 0.05 -0.02 -0.01 4 6 -0.13 -0.05 -0.02 0.01 -0.33 -0.02 -0.05 -0.02 0.01 5 6 0.00 -0.06 -0.06 -0.05 -0.02 0.04 0.21 0.12 0.04 6 6 0.00 -0.06 0.06 -0.05 0.02 0.04 -0.21 0.12 -0.04 7 6 -0.01 0.11 -0.08 -0.06 -0.06 -0.20 -0.01 0.03 -0.01 8 1 0.00 -0.05 0.07 0.04 -0.32 -0.09 0.04 -0.01 0.00 9 6 0.01 0.11 0.08 -0.06 0.06 -0.20 0.01 0.02 0.01 10 1 0.06 0.12 -0.27 -0.10 0.04 0.03 0.03 0.03 -0.10 11 1 0.18 0.06 0.09 -0.14 0.12 -0.20 0.07 0.01 0.06 12 1 -0.06 0.12 0.27 -0.10 -0.04 0.03 -0.03 0.03 0.10 13 1 -0.18 0.07 -0.09 -0.14 -0.12 -0.20 -0.07 0.01 -0.06 14 1 0.00 -0.05 -0.07 0.04 0.32 -0.09 -0.04 -0.01 0.00 15 6 0.03 0.04 -0.06 -0.06 -0.07 0.05 0.15 -0.11 0.10 16 1 -0.04 -0.16 -0.13 -0.07 0.02 0.09 0.40 0.32 0.13 17 6 -0.03 0.04 0.06 -0.06 0.07 0.05 -0.15 -0.11 -0.10 18 1 0.04 -0.16 0.13 -0.08 -0.02 0.09 -0.40 0.33 -0.13 19 8 0.00 0.05 0.00 0.04 0.00 -0.02 0.00 -0.13 0.00 20 1 -0.21 0.04 0.39 0.04 -0.22 0.08 -0.10 0.00 0.16 21 1 0.21 0.04 -0.39 0.04 0.22 0.08 0.10 0.00 -0.16 22 8 -0.04 0.00 -0.06 0.00 0.09 -0.02 0.14 0.06 0.12 23 8 0.04 0.00 0.06 0.00 -0.09 -0.02 -0.14 0.06 -0.12 16 17 18 A A A Frequencies -- 627.5937 708.6849 732.6080 Red. masses -- 9.6954 7.9192 5.8796 Frc consts -- 2.2499 2.3434 1.8593 IR Inten -- 3.0310 26.6613 5.3715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.03 0.05 -0.04 0.01 -0.04 0.01 0.02 2 6 -0.06 0.00 -0.03 -0.05 -0.04 -0.01 -0.04 -0.01 0.02 3 6 0.02 -0.13 -0.01 0.03 0.01 0.01 0.00 -0.04 -0.01 4 6 0.02 0.13 -0.01 -0.03 0.01 -0.01 0.00 0.04 -0.01 5 6 0.00 -0.05 -0.06 -0.13 0.35 -0.15 0.06 -0.02 -0.07 6 6 0.00 0.05 -0.06 0.13 0.35 0.15 0.06 0.02 -0.07 7 6 0.02 0.02 0.07 -0.01 0.00 -0.01 0.03 -0.01 0.02 8 1 0.13 0.14 -0.05 0.15 0.04 -0.08 0.22 0.08 -0.15 9 6 0.02 -0.02 0.07 0.01 0.00 0.01 0.03 0.01 0.02 10 1 0.01 -0.05 0.03 0.02 0.00 -0.09 -0.01 -0.06 0.06 11 1 0.01 -0.03 0.03 0.06 -0.01 0.05 -0.02 0.03 -0.02 12 1 0.01 0.05 0.03 -0.02 0.00 0.09 -0.01 0.06 0.07 13 1 0.00 0.03 0.03 -0.06 -0.01 -0.05 -0.02 -0.03 -0.02 14 1 0.13 -0.14 -0.05 -0.16 0.04 0.08 0.22 -0.08 -0.15 15 6 -0.03 -0.35 0.07 -0.09 -0.04 -0.28 -0.28 0.07 0.28 16 1 0.25 0.22 0.07 0.01 0.28 -0.26 0.30 -0.01 -0.16 17 6 -0.03 0.35 0.07 0.09 -0.04 0.28 -0.29 -0.07 0.28 18 1 0.25 -0.22 0.07 -0.01 0.28 0.26 0.30 0.01 -0.16 19 8 0.21 0.00 0.12 0.00 -0.11 0.00 0.08 0.00 -0.19 20 1 0.04 0.07 -0.05 0.07 -0.01 0.01 0.23 -0.01 -0.18 21 1 0.04 -0.07 -0.05 -0.07 -0.01 -0.01 0.23 0.01 -0.18 22 8 -0.10 0.36 -0.08 0.10 -0.17 0.01 0.09 -0.03 -0.05 23 8 -0.10 -0.36 -0.08 -0.10 -0.17 -0.01 0.09 0.03 -0.05 19 20 21 A A A Frequencies -- 744.3094 764.9944 827.1834 Red. masses -- 1.1993 7.0338 1.3153 Frc consts -- 0.3914 2.4253 0.5303 IR Inten -- 54.3668 5.7095 9.2504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.05 -0.04 0.03 -0.03 -0.01 0.00 0.00 2 6 -0.05 -0.01 0.05 0.04 0.03 0.03 -0.01 0.00 0.00 3 6 0.00 -0.02 0.00 -0.03 -0.03 0.01 0.01 0.06 -0.03 4 6 0.00 0.02 0.00 0.03 -0.03 -0.01 0.01 -0.06 -0.03 5 6 -0.01 -0.01 0.02 -0.12 -0.03 0.19 -0.02 0.02 -0.01 6 6 -0.01 0.01 0.02 0.12 -0.03 -0.18 -0.02 -0.02 -0.01 7 6 -0.01 -0.01 -0.02 0.04 0.01 -0.02 -0.05 -0.04 0.06 8 1 0.38 0.09 -0.24 -0.14 -0.05 0.05 0.02 -0.06 -0.08 9 6 -0.01 0.01 -0.02 -0.04 0.01 0.02 -0.05 0.04 0.06 10 1 0.02 0.01 -0.07 -0.01 0.02 0.14 0.15 0.21 -0.21 11 1 0.04 -0.01 0.03 -0.05 0.00 -0.12 0.24 -0.28 0.25 12 1 0.02 -0.01 -0.07 0.01 0.02 -0.14 0.15 -0.21 -0.20 13 1 0.04 0.01 0.03 0.06 0.00 0.12 0.24 0.27 0.25 14 1 0.37 -0.09 -0.23 0.14 -0.05 -0.05 0.02 0.06 -0.08 15 6 0.03 0.00 -0.02 0.36 -0.04 -0.27 0.01 0.00 -0.01 16 1 -0.19 0.01 0.10 -0.30 -0.07 0.23 0.32 -0.08 -0.22 17 6 0.03 0.00 -0.03 -0.36 -0.04 0.26 0.01 0.00 -0.01 18 1 -0.19 -0.01 0.10 0.30 -0.07 -0.23 0.33 0.08 -0.22 19 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 20 1 0.37 -0.07 -0.30 0.06 -0.02 -0.13 0.01 -0.07 -0.07 21 1 0.37 0.07 -0.30 -0.06 -0.02 0.13 0.01 0.07 -0.07 22 8 0.00 0.00 0.01 0.07 0.05 -0.07 0.00 0.00 0.00 23 8 0.00 0.00 0.01 -0.07 0.05 0.08 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 838.2109 838.6525 873.7396 Red. masses -- 2.4886 1.6053 1.4848 Frc consts -- 1.0302 0.6652 0.6679 IR Inten -- 0.5332 0.6127 8.0470 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.05 -0.10 0.04 0.01 0.02 0.01 -0.04 2 6 0.05 0.01 0.05 0.09 0.04 -0.01 0.02 -0.01 -0.04 3 6 0.03 -0.10 0.06 -0.02 -0.08 0.01 0.01 0.02 -0.04 4 6 0.03 0.09 0.06 0.02 -0.08 -0.01 0.01 -0.02 -0.04 5 6 0.01 0.00 -0.01 0.04 0.03 -0.03 0.07 -0.02 0.04 6 6 0.01 0.00 0.00 -0.04 0.03 0.03 0.08 0.02 0.04 7 6 -0.10 0.16 -0.12 0.03 0.02 -0.04 -0.02 -0.03 0.04 8 1 0.00 0.07 0.28 -0.50 -0.17 0.26 0.17 0.01 -0.15 9 6 -0.10 -0.16 -0.12 -0.03 0.03 0.05 -0.02 0.03 0.05 10 1 0.08 0.43 -0.31 -0.02 0.02 0.10 0.08 0.10 -0.08 11 1 0.18 -0.13 0.03 -0.07 0.04 -0.15 0.11 -0.18 0.12 12 1 0.08 -0.42 -0.32 0.02 0.04 -0.09 0.08 -0.10 -0.08 13 1 0.19 0.13 0.04 0.07 0.04 0.15 0.12 0.18 0.12 14 1 0.02 -0.08 0.26 0.50 -0.17 -0.27 0.17 -0.01 -0.16 15 6 -0.02 0.00 0.02 -0.04 0.02 0.00 -0.03 -0.01 0.02 16 1 -0.04 0.04 0.04 -0.10 0.08 0.06 -0.35 0.10 0.30 17 6 -0.02 0.00 0.02 0.04 0.02 0.00 -0.03 0.01 0.02 18 1 -0.04 -0.03 0.04 0.11 0.09 -0.07 -0.36 -0.10 0.31 19 8 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.05 0.00 -0.06 20 1 0.03 0.04 0.10 0.16 -0.01 -0.20 -0.28 0.04 0.19 21 1 0.02 -0.04 0.11 -0.16 -0.01 0.19 -0.28 -0.04 0.19 22 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 25 26 27 A A A Frequencies -- 893.1466 897.7855 910.5050 Red. masses -- 3.7171 3.8589 2.7023 Frc consts -- 1.7470 1.8325 1.3199 IR Inten -- 2.8681 102.0173 17.1408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.06 0.00 -0.03 0.05 0.03 0.04 2 6 -0.02 0.00 0.02 0.06 0.00 0.03 -0.05 0.03 -0.04 3 6 -0.02 -0.01 0.03 0.00 0.04 -0.04 -0.02 -0.10 0.08 4 6 -0.02 0.01 0.02 0.00 0.04 0.04 0.02 -0.10 -0.08 5 6 0.15 -0.01 0.19 -0.01 0.03 0.02 0.06 0.01 0.02 6 6 0.15 0.01 0.19 0.01 0.03 -0.01 -0.06 0.01 -0.02 7 6 0.01 0.02 -0.03 0.01 -0.01 -0.11 0.02 0.03 0.14 8 1 -0.03 0.01 0.05 -0.09 0.02 0.13 -0.01 -0.10 -0.19 9 6 0.01 -0.02 -0.03 -0.01 -0.01 0.11 -0.02 0.03 -0.14 10 1 -0.04 -0.07 0.02 -0.06 -0.12 -0.04 0.09 0.24 0.21 11 1 -0.05 0.11 -0.04 -0.08 -0.09 -0.24 0.06 0.16 0.24 12 1 -0.05 0.07 0.02 0.06 -0.12 0.04 -0.09 0.24 -0.21 13 1 -0.05 -0.10 -0.05 0.08 -0.10 0.24 -0.06 0.17 -0.24 14 1 -0.03 -0.01 0.06 0.09 0.02 -0.13 0.01 -0.10 0.19 15 6 0.02 -0.05 -0.05 0.04 -0.12 0.03 -0.01 -0.05 -0.01 16 1 0.52 -0.22 -0.09 0.47 -0.01 -0.19 -0.16 0.18 0.23 17 6 0.02 0.05 -0.05 -0.04 -0.12 -0.04 0.01 -0.05 0.01 18 1 0.55 0.22 -0.11 -0.44 0.00 0.18 0.16 0.18 -0.23 19 8 -0.20 -0.01 -0.18 0.00 0.34 0.00 0.00 0.18 0.00 20 1 0.12 -0.01 -0.08 -0.07 -0.13 -0.10 0.14 0.21 0.10 21 1 0.12 0.01 -0.08 0.08 -0.12 0.10 -0.15 0.21 -0.10 22 8 -0.04 0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 23 8 -0.04 -0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 957.0481 981.1311 985.6781 Red. masses -- 1.4995 1.7816 1.3185 Frc consts -- 0.8092 1.0104 0.7548 IR Inten -- 2.9183 8.9371 1.2066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.04 0.04 -0.13 0.01 0.04 -0.05 2 6 0.01 0.03 -0.01 -0.04 0.04 0.13 0.01 -0.04 -0.05 3 6 -0.01 -0.08 0.04 0.00 -0.09 0.00 -0.04 0.03 0.06 4 6 0.01 -0.08 -0.04 0.00 -0.09 0.00 -0.04 -0.03 0.06 5 6 -0.08 0.01 -0.01 0.01 0.00 -0.01 -0.03 -0.01 0.01 6 6 0.08 0.01 0.01 -0.01 0.00 0.01 -0.03 0.01 0.01 7 6 0.04 0.02 0.02 0.01 0.03 -0.07 0.01 0.05 -0.01 8 1 0.05 -0.06 -0.15 -0.02 -0.09 -0.05 0.53 0.06 -0.10 9 6 -0.04 0.02 -0.02 -0.01 0.03 0.07 0.01 -0.05 -0.01 10 1 0.01 0.11 0.18 -0.03 0.04 0.05 -0.02 0.00 0.02 11 1 -0.04 0.10 -0.03 -0.04 0.07 -0.11 -0.01 0.18 0.03 12 1 -0.01 0.11 -0.18 0.03 0.04 -0.05 -0.02 0.00 0.02 13 1 0.04 0.10 0.03 0.04 0.06 0.12 -0.01 -0.18 0.03 14 1 -0.06 -0.06 0.15 0.02 -0.09 0.05 0.52 -0.06 -0.10 15 6 0.03 0.00 0.04 -0.01 0.00 -0.01 0.00 0.01 -0.01 16 1 0.42 -0.22 -0.38 -0.05 0.04 0.04 0.13 -0.17 -0.18 17 6 -0.03 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 -0.41 -0.22 0.38 0.05 0.04 -0.04 0.12 0.17 -0.17 19 8 0.00 -0.04 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 20 1 0.12 0.11 -0.03 -0.54 0.12 0.34 -0.23 0.11 0.16 21 1 -0.12 0.11 0.03 0.54 0.12 -0.34 -0.24 -0.11 0.16 22 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1023.5779 1026.6339 1054.1679 Red. masses -- 1.6780 2.5303 1.8295 Frc consts -- 1.0358 1.5713 1.1978 IR Inten -- 3.3564 5.1322 5.8491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 -0.04 -0.11 0.09 -0.05 0.02 -0.01 0.05 2 6 0.08 0.06 0.04 -0.11 -0.09 -0.05 -0.02 -0.01 -0.05 3 6 0.04 -0.08 -0.04 0.06 0.12 -0.03 0.08 0.02 -0.06 4 6 -0.04 -0.08 0.04 0.06 -0.13 -0.03 -0.08 0.02 0.06 5 6 0.03 -0.01 0.00 0.02 0.02 -0.01 0.02 0.00 -0.03 6 6 -0.03 -0.01 0.00 0.02 -0.02 -0.01 -0.02 0.00 0.03 7 6 -0.05 0.03 -0.07 0.03 0.14 0.06 0.15 -0.01 -0.01 8 1 0.47 0.02 -0.29 0.04 -0.17 0.32 0.21 0.07 -0.11 9 6 0.05 0.03 0.07 0.04 -0.14 0.06 -0.15 -0.01 0.01 10 1 -0.03 0.01 -0.14 0.04 0.31 0.25 -0.04 -0.12 0.39 11 1 0.04 0.03 0.02 0.00 0.14 0.03 -0.22 0.06 -0.36 12 1 0.03 0.02 0.14 0.04 -0.31 0.25 0.04 -0.12 -0.39 13 1 -0.04 0.03 -0.03 0.00 -0.14 0.02 0.22 0.06 0.36 14 1 -0.47 0.01 0.29 0.03 0.17 0.33 -0.21 0.07 0.11 15 6 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 16 1 -0.08 0.06 0.10 -0.05 0.18 0.14 -0.20 0.03 0.07 17 6 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 -0.01 18 1 0.08 0.06 -0.10 -0.04 -0.17 0.13 0.20 0.03 -0.07 19 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.19 -0.03 -0.29 0.08 0.04 -0.25 0.05 0.00 0.03 21 1 -0.19 -0.03 0.29 0.07 -0.04 -0.24 -0.05 0.00 -0.03 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1068.8628 1074.9346 1114.3380 Red. masses -- 1.2654 2.3385 1.7271 Frc consts -- 0.8518 1.5920 1.2636 IR Inten -- 9.0228 17.9054 0.9161 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.01 0.00 0.02 -0.05 0.10 -0.03 2 6 0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.05 -0.10 -0.03 3 6 -0.01 0.00 0.03 0.01 0.00 -0.01 0.05 0.01 0.06 4 6 -0.01 0.00 0.03 -0.01 0.00 0.01 0.05 -0.01 0.06 5 6 -0.02 0.08 -0.02 0.07 -0.06 0.13 0.00 0.00 0.00 6 6 -0.02 -0.08 -0.02 -0.07 -0.06 -0.13 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.02 0.03 0.00 0.00 -0.02 -0.11 -0.05 8 1 0.13 0.02 -0.03 0.03 0.01 0.02 0.08 -0.04 0.35 9 6 -0.01 0.02 -0.02 -0.03 0.00 0.00 -0.02 0.11 -0.05 10 1 -0.02 -0.09 -0.06 -0.01 -0.04 0.08 -0.01 -0.15 -0.12 11 1 0.01 0.06 0.03 -0.05 0.02 -0.07 -0.01 -0.27 -0.11 12 1 -0.02 0.09 -0.06 0.01 -0.04 -0.08 -0.01 0.15 -0.12 13 1 0.01 -0.06 0.03 0.05 0.02 0.07 -0.01 0.27 -0.11 14 1 0.13 -0.03 -0.03 -0.03 0.01 -0.02 0.08 0.04 0.35 15 6 0.03 -0.01 0.01 -0.10 0.08 -0.13 0.00 0.00 0.00 16 1 0.30 0.56 0.23 0.60 0.20 0.14 -0.01 -0.02 -0.01 17 6 0.03 0.01 0.01 0.10 0.08 0.13 0.00 0.00 0.00 18 1 0.29 -0.56 0.23 -0.60 0.21 -0.14 -0.01 0.02 -0.01 19 8 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 20 1 -0.04 -0.02 0.03 0.01 0.02 0.04 0.14 0.44 0.07 21 1 -0.04 0.02 0.03 -0.01 0.02 -0.04 0.14 -0.44 0.07 22 8 0.00 -0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 23 8 0.00 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.4266 1186.6222 1233.3482 Red. masses -- 1.1873 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0109 IR Inten -- 0.6786 2.1361 7.9208 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 0.01 0.02 0.01 0.00 0.02 0.01 2 6 -0.02 0.03 -0.02 0.01 -0.02 0.01 0.00 -0.02 0.01 3 6 -0.05 -0.03 -0.05 -0.02 0.00 -0.01 0.04 0.01 -0.02 4 6 0.05 -0.04 0.05 -0.02 0.00 -0.01 0.04 -0.01 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 7 6 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.04 0.01 0.00 8 1 0.28 -0.05 0.46 -0.17 0.02 -0.36 -0.12 -0.03 -0.05 9 6 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.04 -0.01 0.00 10 1 -0.01 -0.05 -0.04 0.05 0.27 0.19 -0.06 -0.22 -0.21 11 1 0.00 -0.11 -0.04 -0.02 0.00 -0.04 0.11 0.43 0.36 12 1 0.01 -0.05 0.04 0.05 -0.27 0.19 -0.06 0.22 -0.21 13 1 0.00 -0.11 0.04 -0.02 0.00 -0.04 0.11 -0.43 0.36 14 1 -0.28 -0.05 -0.47 -0.16 -0.02 -0.36 -0.12 0.03 -0.05 15 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.02 16 1 -0.01 -0.02 -0.01 0.07 0.06 0.02 -0.07 -0.04 -0.02 17 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.02 18 1 0.02 -0.02 0.01 0.07 -0.06 0.02 -0.07 0.04 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 20 1 0.17 0.36 0.15 0.18 0.40 0.16 0.08 0.19 0.07 21 1 -0.16 0.35 -0.15 0.18 -0.40 0.16 0.08 -0.19 0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1267.6215 1289.0020 1317.1228 Red. masses -- 7.3448 1.0896 2.0478 Frc consts -- 6.9536 1.0667 2.0931 IR Inten -- 296.3294 1.8950 7.0223 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.00 0.00 -0.01 0.05 0.06 0.05 2 6 0.03 -0.02 0.01 0.00 0.00 0.01 0.05 -0.06 0.05 3 6 -0.04 -0.01 -0.04 -0.02 0.00 0.01 -0.05 0.02 -0.10 4 6 -0.04 0.01 -0.04 0.02 0.00 -0.01 -0.05 -0.02 -0.10 5 6 -0.13 -0.08 -0.10 0.00 0.00 0.01 -0.01 -0.03 0.02 6 6 -0.13 0.08 -0.10 0.00 0.00 -0.01 -0.01 0.03 0.02 7 6 0.02 0.03 0.02 0.05 0.00 -0.01 0.01 0.12 0.08 8 1 0.10 0.02 0.08 0.00 -0.01 0.03 0.04 -0.01 -0.01 9 6 0.02 -0.03 0.02 -0.05 0.00 0.01 0.01 -0.12 0.08 10 1 -0.01 -0.04 0.03 -0.07 -0.43 -0.15 -0.08 -0.42 -0.30 11 1 -0.02 -0.27 -0.16 0.04 0.48 0.21 -0.05 -0.27 -0.19 12 1 -0.01 0.04 0.03 0.07 -0.43 0.15 -0.08 0.42 -0.30 13 1 -0.02 0.27 -0.16 -0.04 0.48 -0.21 -0.05 0.28 -0.19 14 1 0.10 -0.02 0.08 0.00 -0.01 -0.03 0.04 0.01 -0.01 15 6 0.29 -0.17 0.28 0.00 0.00 0.00 -0.02 0.02 -0.04 16 1 -0.15 -0.21 -0.21 -0.01 -0.03 -0.02 0.12 0.08 0.06 17 6 0.29 0.17 0.28 0.00 0.00 0.00 -0.02 -0.02 -0.04 18 1 -0.15 0.21 -0.21 0.01 -0.03 0.02 0.12 -0.08 0.06 19 8 -0.18 0.00 -0.18 0.00 0.00 0.00 0.01 0.00 0.02 20 1 -0.03 -0.03 0.02 0.02 0.03 0.00 0.09 0.14 0.09 21 1 -0.03 0.03 0.02 -0.02 0.04 0.00 0.09 -0.14 0.09 22 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 23 8 -0.03 0.08 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 43 44 45 A A A Frequencies -- 1342.3355 1369.9589 1405.9404 Red. masses -- 1.7266 1.3202 1.5947 Frc consts -- 1.8330 1.4598 1.8572 IR Inten -- 1.3354 1.0241 2.1887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 -0.03 -0.02 0.01 0.06 0.00 2 6 0.01 0.00 0.00 0.02 -0.03 0.02 -0.01 0.06 0.00 3 6 -0.01 0.00 0.00 -0.02 -0.01 -0.03 0.04 -0.04 0.09 4 6 0.01 0.00 0.00 0.02 -0.01 0.03 -0.04 -0.04 -0.09 5 6 -0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.08 0.06 0.03 0.05 0.09 8 1 0.00 0.00 0.02 -0.16 -0.01 -0.29 0.20 -0.05 0.30 9 6 0.00 0.00 0.00 -0.01 0.08 -0.06 -0.03 0.05 -0.09 10 1 -0.01 -0.04 -0.01 -0.06 -0.34 -0.23 -0.01 -0.24 -0.14 11 1 0.01 0.03 0.02 -0.04 -0.30 -0.18 -0.05 -0.19 -0.11 12 1 0.01 -0.04 0.01 0.06 -0.34 0.23 0.01 -0.24 0.14 13 1 -0.01 0.03 -0.02 0.04 -0.30 0.18 0.05 -0.19 0.11 14 1 0.00 0.00 -0.02 0.16 -0.01 0.29 -0.20 -0.05 -0.30 15 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.23 0.58 0.26 0.00 -0.01 0.00 0.02 0.00 -0.01 17 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 0.58 -0.26 0.00 -0.01 0.00 -0.01 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.03 0.00 0.11 0.24 0.09 -0.21 -0.38 -0.15 21 1 -0.02 0.03 0.00 -0.11 0.24 -0.09 0.20 -0.38 0.15 22 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.2881 1479.2534 1523.9900 Red. masses -- 2.9870 1.9502 1.1304 Frc consts -- 3.6002 2.5143 1.5469 IR Inten -- 19.7259 3.0380 8.9403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.02 -0.03 0.08 -0.04 0.03 0.02 0.02 2 6 -0.03 0.07 -0.02 -0.03 -0.08 -0.04 -0.03 0.02 -0.02 3 6 0.01 0.06 0.07 0.09 0.01 0.13 -0.02 -0.01 -0.01 4 6 0.01 -0.06 0.07 0.09 -0.01 0.13 0.02 -0.01 0.01 5 6 0.05 0.25 0.00 -0.01 -0.08 -0.01 0.00 0.00 0.00 6 6 0.05 -0.25 0.00 -0.01 0.08 -0.01 0.00 0.00 0.00 7 6 0.01 0.07 0.01 -0.01 0.04 -0.02 -0.01 0.04 -0.04 8 1 -0.03 -0.03 -0.27 -0.30 -0.01 -0.44 -0.02 -0.01 -0.03 9 6 0.01 -0.07 0.01 -0.01 -0.04 -0.02 0.01 0.04 0.04 10 1 -0.06 -0.20 -0.13 -0.05 -0.15 -0.14 -0.25 -0.23 0.38 11 1 -0.02 -0.23 -0.16 0.00 -0.12 -0.09 0.35 -0.23 0.23 12 1 -0.06 0.20 -0.13 -0.05 0.15 -0.14 0.25 -0.22 -0.38 13 1 -0.02 0.24 -0.16 0.00 0.12 -0.09 -0.35 -0.23 -0.23 14 1 -0.03 0.03 -0.27 -0.30 0.01 -0.44 0.02 -0.01 0.03 15 6 0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.32 -0.17 -0.22 0.07 0.03 0.06 0.00 0.00 0.00 17 6 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.32 0.17 -0.22 0.07 -0.03 0.06 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.07 0.10 0.02 -0.18 -0.20 -0.16 -0.02 -0.09 -0.02 21 1 0.07 -0.10 0.02 -0.18 0.20 -0.16 0.02 -0.09 0.02 22 8 -0.02 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 23 8 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.6434 1557.5318 1589.3178 Red. masses -- 1.8685 1.6714 3.1791 Frc consts -- 2.5962 2.3889 4.7312 IR Inten -- 8.5914 0.7891 10.4924 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.15 0.03 0.04 0.13 0.03 0.14 0.11 0.14 2 6 0.04 -0.15 0.03 0.04 -0.13 0.03 -0.14 0.11 -0.14 3 6 -0.02 -0.05 -0.02 -0.02 -0.05 -0.03 -0.13 -0.07 -0.15 4 6 -0.02 0.05 -0.02 -0.02 0.05 -0.03 0.13 -0.08 0.15 5 6 0.00 0.08 0.01 0.00 0.07 0.01 -0.01 0.00 0.00 6 6 0.00 -0.08 0.01 0.00 -0.07 0.01 0.01 0.00 0.00 7 6 0.01 -0.05 0.04 -0.01 0.00 -0.05 -0.02 0.00 -0.02 8 1 -0.06 0.05 -0.03 -0.04 0.06 -0.02 -0.13 -0.09 -0.23 9 6 0.01 0.05 0.04 -0.01 0.00 -0.05 0.02 0.00 0.02 10 1 0.23 0.24 -0.30 -0.21 -0.13 0.42 0.09 0.04 -0.28 11 1 -0.31 0.26 -0.17 0.32 -0.15 0.25 -0.15 0.10 -0.11 12 1 0.23 -0.24 -0.31 -0.21 0.13 0.42 -0.09 0.04 0.28 13 1 -0.31 -0.26 -0.18 0.33 0.15 0.25 0.15 0.10 0.11 14 1 -0.06 -0.05 -0.02 -0.04 -0.06 -0.02 0.13 -0.09 0.23 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 -0.04 -0.03 -0.08 -0.02 -0.02 -0.06 0.02 0.01 0.00 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.04 0.03 -0.08 -0.02 0.02 -0.06 -0.02 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.12 -0.15 -0.08 -0.10 -0.13 -0.06 -0.09 -0.42 -0.04 21 1 -0.12 0.15 -0.08 -0.10 0.13 -0.06 0.09 -0.42 0.04 22 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1846.9044 1905.2590 3035.2723 Red. masses -- 12.7125 12.5294 1.0748 Frc consts -- 25.5488 26.7971 5.8339 IR Inten -- 555.1285 253.6401 11.6367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 -0.03 -0.05 -0.03 -0.03 -0.04 -0.02 0.00 0.00 0.00 6 6 0.03 -0.05 0.03 -0.03 0.04 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.04 8 1 -0.04 0.00 0.00 0.03 0.00 -0.01 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.04 10 1 -0.01 0.02 0.03 -0.01 -0.03 -0.02 0.11 -0.04 0.02 11 1 0.02 -0.01 0.02 -0.01 -0.02 -0.01 -0.48 -0.22 0.45 12 1 0.01 0.02 -0.03 -0.01 0.03 -0.02 -0.11 -0.04 -0.02 13 1 -0.02 0.00 -0.02 -0.01 0.02 -0.01 0.48 -0.21 -0.45 14 1 0.04 0.00 0.00 0.03 0.00 -0.01 0.00 0.01 0.00 15 6 0.23 0.50 0.17 0.21 0.53 0.15 0.00 0.00 0.00 16 1 0.04 0.11 0.05 0.06 0.12 0.03 0.00 0.00 0.00 17 6 -0.23 0.50 -0.17 0.21 -0.53 0.15 0.00 0.00 0.00 18 1 -0.04 0.11 -0.05 0.06 -0.12 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 8 0.13 -0.34 0.09 -0.12 0.32 -0.08 0.00 0.00 0.00 23 8 -0.13 -0.34 -0.09 -0.12 -0.32 -0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4329 3102.2276 3115.5061 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8781 6.1823 6.2504 IR Inten -- 28.7484 3.3893 9.6825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.02 0.04 -0.06 0.02 -0.01 -0.06 0.02 -0.01 8 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 9 6 -0.03 0.02 0.04 0.06 0.02 0.01 -0.06 -0.02 -0.01 10 1 -0.17 0.06 -0.04 0.62 -0.25 0.21 0.60 -0.25 0.21 11 1 0.47 0.21 -0.44 0.06 0.04 -0.07 0.11 0.06 -0.12 12 1 -0.17 -0.06 -0.04 -0.61 -0.25 -0.21 0.60 0.25 0.21 13 1 0.48 -0.21 -0.44 -0.06 0.04 0.07 0.11 -0.06 -0.12 14 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.7125 3184.7713 3195.2163 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4397 6.5045 6.5728 IR Inten -- 1.0115 7.1968 15.7612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.02 -0.02 0.03 0.01 -0.01 0.02 2 6 0.03 0.03 0.04 0.02 0.02 0.03 -0.01 -0.01 -0.02 3 6 0.00 -0.02 0.00 0.00 0.04 0.00 -0.01 -0.06 0.00 4 6 0.00 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.06 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.29 0.03 -0.06 0.50 0.05 -0.08 0.63 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 14 1 0.04 0.29 -0.03 -0.06 -0.50 0.05 0.08 0.63 -0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.32 -0.32 0.46 -0.24 0.24 -0.34 -0.15 0.14 -0.21 21 1 -0.32 -0.32 -0.46 -0.24 -0.24 -0.35 0.15 0.14 0.21 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3201.7492 3266.1854 3279.3111 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6269 6.8491 6.9619 IR Inten -- 13.4047 1.4664 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 6 6 0.00 0.00 0.00 0.02 0.03 0.05 -0.02 -0.04 -0.05 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 0.48 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 -0.48 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.20 -0.42 0.54 0.20 -0.42 0.53 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.20 -0.41 -0.53 0.20 0.42 0.53 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.25 -0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.25 0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.108552104.285602731.91063 X 1.00000 0.00005 -0.00014 Y -0.00005 1.00000 -0.00004 Z 0.00014 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03170 Rotational constants (GHZ): 1.19590 0.85765 0.66062 1 imaginary frequencies ignored. Zero-point vibrational energy 475998.5 (Joules/Mol) 113.76637 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.56 156.99 195.25 232.52 261.30 (Kelvin) 321.48 342.36 524.06 585.41 596.09 759.65 804.55 852.29 865.24 902.97 1019.64 1054.06 1070.89 1100.65 1190.13 1206.00 1206.63 1257.11 1285.04 1291.71 1310.01 1376.98 1411.63 1418.17 1472.70 1477.10 1516.71 1537.85 1546.59 1603.28 1699.81 1707.28 1774.51 1823.82 1854.58 1895.04 1931.32 1971.06 2022.83 2057.86 2128.31 2192.68 2209.45 2240.94 2286.67 2657.28 2741.24 4367.07 4391.76 4463.41 4482.51 4566.26 4582.17 4597.20 4606.60 4699.31 4718.19 Zero-point correction= 0.181298 (Hartree/Particle) Thermal correction to Energy= 0.191649 Thermal correction to Enthalpy= 0.192593 Thermal correction to Gibbs Free Energy= 0.145047 Sum of electronic and zero-point Energies= -612.498013 Sum of electronic and thermal Energies= -612.487662 Sum of electronic and thermal Enthalpies= -612.486718 Sum of electronic and thermal Free Energies= -612.534264 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.071 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.484 34.843 28.093 Vibration 1 0.596 1.976 4.694 Vibration 2 0.606 1.942 3.285 Vibration 3 0.614 1.918 2.864 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192034D-66 -66.716621 -153.620697 Total V=0 0.472721D+17 16.674605 38.394697 Vib (Bot) 0.195016D-80 -80.709929 -185.841479 Vib (Bot) 1 0.388364D+01 0.589239 1.356773 Vib (Bot) 2 0.187743D+01 0.273564 0.629905 Vib (Bot) 3 0.150004D+01 0.176102 0.405491 Vib (Bot) 4 0.125030D+01 0.097015 0.223385 Vib (Bot) 5 0.110533D+01 0.043492 0.100143 Vib (Bot) 6 0.883968D+00 -0.053564 -0.123335 Vib (Bot) 7 0.824811D+00 -0.083645 -0.192601 Vib (Bot) 8 0.501787D+00 -0.299480 -0.689579 Vib (Bot) 9 0.435838D+00 -0.360675 -0.830484 Vib (Bot) 10 0.425657D+00 -0.370940 -0.854121 Vib (Bot) 11 0.303474D+00 -0.517878 -1.192458 Vib (Bot) 12 0.278159D+00 -0.555707 -1.279562 Vib (Bot) 13 0.254046D+00 -0.595087 -1.370239 Vib (Bot) 14 0.247946D+00 -0.605643 -1.394544 Vib (V=0) 0.480062D+03 2.681297 6.173915 Vib (V=0) 1 0.441569D+01 0.644999 1.485165 Vib (V=0) 2 0.244287D+01 0.387901 0.893174 Vib (V=0) 3 0.208118D+01 0.318309 0.732933 Vib (V=0) 4 0.184657D+01 0.266366 0.613331 Vib (V=0) 5 0.171316D+01 0.233797 0.538338 Vib (V=0) 6 0.151558D+01 0.180578 0.415797 Vib (V=0) 7 0.146453D+01 0.165698 0.381533 Vib (V=0) 8 0.120837D+01 0.082201 0.189274 Vib (V=0) 9 0.116329D+01 0.065688 0.151253 Vib (V=0) 10 0.115665D+01 0.063200 0.145524 Vib (V=0) 11 0.108489D+01 0.035386 0.081479 Vib (V=0) 12 0.107216D+01 0.030262 0.069680 Vib (V=0) 13 0.106084D+01 0.025649 0.059059 Vib (V=0) 14 0.105810D+01 0.024527 0.056476 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105437D+07 6.022992 13.868452 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009342 -0.000009939 -0.000035152 2 6 -0.000014135 -0.000024904 0.000031288 3 6 -0.000014437 0.000005072 -0.000003686 4 6 0.000031482 0.000005837 0.000011402 5 6 0.000007198 -0.000009915 0.000004585 6 6 -0.000004675 0.000018605 -0.000028050 7 6 -0.000002014 0.000009301 -0.000006342 8 1 -0.000001304 -0.000001613 0.000005116 9 6 0.000001217 -0.000002117 0.000013520 10 1 0.000002254 0.000002057 0.000000183 11 1 -0.000002176 0.000000350 -0.000000835 12 1 -0.000002168 0.000004555 0.000001104 13 1 0.000002901 0.000002693 -0.000000025 14 1 0.000003160 0.000006254 -0.000002395 15 6 -0.000002975 0.000004410 0.000008972 16 1 -0.000001230 -0.000003365 0.000004926 17 6 -0.000007259 0.000004424 -0.000007036 18 1 0.000000969 -0.000005151 0.000001592 19 8 -0.000002016 0.000000970 -0.000001050 20 1 -0.000000209 0.000001148 0.000000025 21 1 0.000000035 -0.000001508 -0.000002368 22 8 0.000001118 -0.000002389 0.000002325 23 8 -0.000005078 -0.000004776 0.000001901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035152 RMS 0.000009919 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030984 RMS 0.000004588 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02458 0.00152 0.00274 0.00493 0.01036 Eigenvalues --- 0.01330 0.01363 0.01476 0.01666 0.01679 Eigenvalues --- 0.02028 0.02285 0.02598 0.02790 0.03146 Eigenvalues --- 0.03371 0.03924 0.03995 0.04048 0.04303 Eigenvalues --- 0.04346 0.04576 0.04916 0.05188 0.05815 Eigenvalues --- 0.06219 0.07299 0.07360 0.08267 0.08858 Eigenvalues --- 0.09446 0.10769 0.11293 0.11881 0.11936 Eigenvalues --- 0.13453 0.14327 0.17468 0.19094 0.23432 Eigenvalues --- 0.24005 0.25082 0.25557 0.26362 0.27710 Eigenvalues --- 0.28981 0.32630 0.33004 0.33404 0.34281 Eigenvalues --- 0.34289 0.34508 0.35676 0.35821 0.35944 Eigenvalues --- 0.35993 0.37651 0.37710 0.40596 0.41695 Eigenvalues --- 0.44483 0.90756 0.91721 Eigenvectors required to have negative eigenvalues: R6 R9 D60 D58 D6 1 -0.56517 -0.56473 -0.14567 0.14564 -0.13617 D12 D26 D44 D9 D15 1 0.13610 0.12924 -0.12916 -0.12456 0.12452 Angle between quadratic step and forces= 72.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055294 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65221 -0.00003 0.00000 -0.00008 -0.00008 2.65213 R2 2.62948 0.00000 0.00000 -0.00009 -0.00009 2.62938 R3 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R4 2.62937 -0.00002 0.00000 0.00000 0.00000 2.62938 R5 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R6 4.32637 0.00001 0.00000 0.00215 0.00215 4.32852 R7 2.86214 -0.00001 0.00000 -0.00010 -0.00010 2.86205 R8 2.05501 0.00000 0.00000 -0.00001 -0.00001 2.05500 R9 4.33048 -0.00002 0.00000 -0.00189 -0.00189 4.32858 R10 2.86196 0.00000 0.00000 0.00008 0.00008 2.86205 R11 2.05502 -0.00001 0.00000 -0.00001 -0.00001 2.05500 R12 2.64163 0.00001 0.00000 0.00003 0.00003 2.64165 R13 2.79585 0.00000 0.00000 -0.00015 -0.00015 2.79571 R14 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R15 2.79556 0.00000 0.00000 0.00015 0.00015 2.79571 R16 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 R17 2.94489 0.00000 0.00000 0.00004 0.00004 2.94492 R18 2.06646 0.00000 0.00000 -0.00001 -0.00001 2.06646 R19 2.07480 0.00000 0.00000 -0.00001 -0.00001 2.07479 R20 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R21 2.07478 0.00000 0.00000 0.00001 0.00001 2.07479 R22 2.64578 0.00001 0.00000 0.00016 0.00016 2.64594 R23 2.27171 0.00000 0.00000 0.00001 0.00001 2.27172 R24 2.64609 0.00000 0.00000 -0.00014 -0.00014 2.64595 R25 2.27173 0.00000 0.00000 -0.00001 -0.00001 2.27172 A1 2.06948 0.00000 0.00000 0.00006 0.00006 2.06954 A2 2.08823 0.00000 0.00000 0.00002 0.00002 2.08825 A3 2.09750 0.00000 0.00000 -0.00001 -0.00001 2.09749 A4 2.06955 0.00001 0.00000 -0.00001 -0.00001 2.06954 A5 2.08822 0.00000 0.00000 0.00003 0.00003 2.08825 A6 2.09753 -0.00001 0.00000 -0.00004 -0.00004 2.09749 A7 1.65469 -0.00001 0.00000 -0.00033 -0.00033 1.65437 A8 2.08253 0.00000 0.00000 0.00016 0.00016 2.08269 A9 2.08820 0.00000 0.00000 -0.00003 -0.00003 2.08817 A10 1.73116 0.00001 0.00000 -0.00042 -0.00042 1.73074 A11 1.71648 0.00000 0.00000 0.00020 0.00020 1.71669 A12 2.02642 0.00000 0.00000 0.00010 0.00010 2.02652 A13 1.65420 0.00000 0.00000 0.00017 0.00017 1.65438 A14 2.08281 0.00000 0.00000 -0.00010 -0.00010 2.08271 A15 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A16 1.73024 0.00001 0.00000 0.00046 0.00046 1.73070 A17 1.71686 0.00000 0.00000 -0.00016 -0.00016 1.71670 A18 2.02662 0.00000 0.00000 -0.00010 -0.00010 2.02652 A19 1.86723 0.00000 0.00000 -0.00035 -0.00035 1.86688 A20 1.73293 0.00000 0.00000 0.00007 0.00007 1.73301 A21 1.58900 0.00000 0.00000 -0.00044 -0.00044 1.58856 A22 1.87243 0.00000 0.00000 0.00010 0.00010 1.87253 A23 2.20565 0.00000 0.00000 0.00018 0.00018 2.20583 A24 2.08117 0.00000 0.00000 0.00012 0.00012 2.08129 A25 1.86653 0.00000 0.00000 0.00033 0.00033 1.86686 A26 1.73322 0.00000 0.00000 -0.00018 -0.00018 1.73304 A27 1.58807 0.00000 0.00000 0.00048 0.00048 1.58855 A28 1.87262 0.00000 0.00000 -0.00010 -0.00010 1.87252 A29 2.20597 0.00000 0.00000 -0.00014 -0.00014 2.20583 A30 2.08142 0.00000 0.00000 -0.00013 -0.00013 2.08129 A31 1.96953 0.00000 0.00000 0.00003 0.00003 1.96957 A32 1.93406 0.00000 0.00000 0.00001 0.00001 1.93407 A33 1.85774 0.00000 0.00000 0.00000 0.00000 1.85774 A34 1.94930 0.00000 0.00000 -0.00005 -0.00005 1.94925 A35 1.90617 0.00000 0.00000 0.00001 0.00001 1.90618 A36 1.83988 0.00000 0.00000 0.00000 0.00000 1.83987 A37 1.96962 -0.00001 0.00000 -0.00005 -0.00005 1.96957 A38 1.93410 0.00000 0.00000 -0.00001 -0.00001 1.93409 A39 1.85770 0.00000 0.00000 0.00002 0.00002 1.85772 A40 1.94919 0.00000 0.00000 0.00005 0.00005 1.94925 A41 1.90619 0.00000 0.00000 0.00000 0.00000 1.90618 A42 1.83988 0.00000 0.00000 -0.00001 -0.00001 1.83987 A43 1.88597 -0.00001 0.00000 -0.00003 -0.00003 1.88594 A44 2.27652 0.00001 0.00000 0.00012 0.00012 2.27664 A45 2.12050 0.00000 0.00000 -0.00009 -0.00009 2.12041 A46 1.88593 0.00000 0.00000 0.00001 0.00001 1.88594 A47 2.27673 0.00000 0.00000 -0.00009 -0.00009 2.27664 A48 2.12033 0.00000 0.00000 0.00008 0.00008 2.12041 A49 1.89918 0.00001 0.00000 0.00001 0.00001 1.89919 D1 0.00039 0.00000 0.00000 -0.00041 -0.00041 -0.00002 D2 -2.89023 0.00000 0.00000 -0.00032 -0.00032 -2.89055 D3 2.89064 0.00000 0.00000 -0.00013 -0.00013 2.89052 D4 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D5 1.18233 0.00000 0.00000 -0.00026 -0.00026 1.18207 D6 -0.62159 0.00000 0.00000 0.00039 0.00039 -0.62120 D7 2.97031 0.00000 0.00000 -0.00022 -0.00022 2.97009 D8 -1.70655 0.00000 0.00000 -0.00055 -0.00055 -1.70710 D9 2.77272 0.00000 0.00000 0.00010 0.00010 2.77282 D10 0.08143 0.00000 0.00000 -0.00051 -0.00051 0.08092 D11 -1.18166 -0.00001 0.00000 -0.00037 -0.00037 -1.18203 D12 0.62095 0.00000 0.00000 0.00025 0.00025 0.62120 D13 -2.96979 0.00000 0.00000 -0.00029 -0.00029 -2.97007 D14 1.70759 0.00000 0.00000 -0.00045 -0.00045 1.70714 D15 -2.77299 0.00000 0.00000 0.00017 0.00017 -2.77282 D16 -0.08054 0.00000 0.00000 -0.00037 -0.00037 -0.08091 D17 -1.01591 0.00000 0.00000 0.00062 0.00062 -1.01529 D18 -2.96004 0.00000 0.00000 0.00059 0.00059 -2.95945 D19 1.23100 0.00000 0.00000 0.00054 0.00054 1.23155 D20 1.09170 0.00000 0.00000 0.00063 0.00063 1.09233 D21 -0.85242 0.00000 0.00000 0.00060 0.00060 -0.85182 D22 -2.94457 0.00000 0.00000 0.00055 0.00055 -2.94402 D23 -3.12658 0.00000 0.00000 0.00068 0.00068 -3.12589 D24 1.21249 0.00000 0.00000 0.00065 0.00065 1.21314 D25 -0.87966 0.00000 0.00000 0.00060 0.00060 -0.87905 D26 0.58828 0.00000 0.00000 -0.00032 -0.00032 0.58796 D27 2.78902 0.00000 0.00000 -0.00029 -0.00029 2.78873 D28 -1.50234 0.00000 0.00000 -0.00029 -0.00029 -1.50263 D29 -1.17185 0.00000 0.00000 0.00028 0.00028 -1.17158 D30 1.02889 0.00000 0.00000 0.00030 0.00030 1.02919 D31 3.02071 0.00000 0.00000 0.00030 0.00030 3.02101 D32 -2.98813 0.00000 0.00000 0.00024 0.00024 -2.98789 D33 -0.78739 0.00000 0.00000 0.00026 0.00026 -0.78713 D34 1.20444 0.00000 0.00000 0.00026 0.00026 1.20470 D35 1.01462 0.00000 0.00000 0.00064 0.00064 1.01526 D36 2.95886 0.00000 0.00000 0.00056 0.00056 2.95942 D37 -1.23207 0.00000 0.00000 0.00050 0.00050 -1.23157 D38 -1.09299 0.00000 0.00000 0.00061 0.00061 -1.09238 D39 0.85125 0.00000 0.00000 0.00054 0.00054 0.85178 D40 2.94350 0.00000 0.00000 0.00048 0.00048 2.94398 D41 3.12522 0.00000 0.00000 0.00064 0.00064 3.12586 D42 -1.21373 0.00000 0.00000 0.00056 0.00056 -1.21316 D43 0.87853 0.00000 0.00000 0.00051 0.00051 0.87904 D44 -0.58771 0.00000 0.00000 -0.00016 -0.00016 -0.58787 D45 -2.78850 0.00000 0.00000 -0.00013 -0.00013 -2.78863 D46 1.50286 0.00000 0.00000 -0.00013 -0.00013 1.50273 D47 1.17136 0.00000 0.00000 0.00029 0.00029 1.17166 D48 -1.02942 0.00000 0.00000 0.00032 0.00032 -1.02910 D49 -3.02126 0.00000 0.00000 0.00033 0.00033 -3.02093 D50 2.98763 0.00000 0.00000 0.00033 0.00033 2.98796 D51 0.78684 0.00000 0.00000 0.00036 0.00036 0.78721 D52 -1.20499 0.00000 0.00000 0.00037 0.00037 -1.20462 D53 0.00069 0.00000 0.00000 -0.00067 -0.00067 0.00002 D54 -1.84548 0.00000 0.00000 -0.00057 -0.00057 -1.84604 D55 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Job cpu time: 0 days 0 hours 26 minutes 25.3 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 13:17:54 2014.