Entering Gaussian System, Link 0=g09 Initial command: /usr/local/G09P_new/g09/l1.exe /scr/20DNA/smallGACGTC_wB97XDaD_iop8/Gau-10628.inp -scrdir=/scr/20DNA/smallGACGTC_wB97XDaD_iop8/ Entering Link 1 = /usr/local/G09P_new/g09/l1.exe PID= 10629. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 31-Jan-2023 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %mem=15000mb ---------------------------------------------------------------------- #wB97XD/aug-cc-pVDZ pop=MK iop(2/11=1,6/20=8) Density=HF scf=XQC Int=( ultrafine,Acc2E=12) polar ---------------------------------------------------------------------- 1/38=1/1; 2/11=1,12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,25=1,30=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,8=3,13=1,38=5,87=12,98=1/2,8; 8/6=4,10=90,11=11,87=12/1; 10/6=1,13=10,87=12/2; 6/7=2,8=2,9=2,10=2,15=8,20=8,28=1/1,2; 99/5=1,9=1/99; -------------------------------------------------------------- small type 2H GTC 5' pGpApC 3' 5' pCpTpG 3' optH b631s 2.88328 -------------------------------------------------------------- Charge = -2 Multiplicity = 1 Symbolic Z-Matrix: 1 -1.23387 11.77656 -3.2857 8 -1.808 11.229 -3.845 6 -1.86 9.968 -3.188 1 -0.85004 9.54404 -3.10032 1 -2.48 9.27787 -3.77421 6 -2.47 10.125 -1.816 1 -2.74431 9.12757 -1.45194 8 -1.539 10.721 -0.879 6 -2.209 11.781 -0.221 1 -2.73722 11.39483 0.6554 7 -1.214 12.72 0.282 6 -0.75 13.854 -0.335 1 -1.0906 14.14758 -1.31704 7 0.117 14.509 0.388 6 0.242 13.752 1.546 6 1.033 13.965 2.706 8 1.804 14.898 2.951 7 0.855 12.95 3.642 1 1.40401 13.02893 4.50928 6 0.02 11.876 3.489 7 -0.014 11.005 4.505 1 0.41033 11.25113 5.40247 1 -0.88504 10.49253 4.56364 7 -0.73 11.672 2.419 6 -0.569 12.643 1.494 6 -3.713 11.016 -1.793 1 -4.19209 11.09564 -2.76986 6 -3.171 12.322 -1.253 1 -2.63136 12.83766 -2.05189 1 -3.95184 12.95609 -0.84781 8 -4.607 10.524 -0.809 15 -5.934 9.746 -1.242 8 -5.621 8.825 -2.361 8 -7.014 10.75 -1.401 8 -6.227 8.903 0.071 6 -5.245 8.013 0.58 1 -4.29467 8.12128 0.04845 1 -5.59612 6.97927 0.44163 6 -5.031 8.25 2.054 1 -4.44776 7.40484 2.45043 8 -4.27 9.461 2.271 6 -4.821 10.196 3.346 1 -4.30952 9.98303 4.2865 7 -4.547 11.623 3.076 6 -5.145 12.254 2.005 1 -5.78283 11.62232 1.3973 6 -4.892 13.521 1.646 6 -5.564 14.19 0.487 1 -6.30759 14.92994 0.82584 1 -4.83924 14.75032 -0.11146 1 -6.0759 13.45874 -0.14809 6 -3.926 14.267 2.423 8 -3.555 15.417 2.176 7 -3.395 13.586 3.506 1 -2.68131 14.10036 4.07042 6 -3.665 12.292 3.894 8 -3.167 11.793 4.889 6 -6.3 8.373 2.896 1 -7.20255 8.16127 2.3201 6 -6.292 9.818 3.381 1 -6.86342 10.42727 2.67537 1 -6.73259 9.91975 4.37252 8 -6.219 7.444 3.975 15 -7.492 7.19 4.915 8 -7.332 5.844 5.518 8 -8.743 7.534 4.202 8 -7.248 8.244 6.069 6 -6.006 8.215 6.753 1 -5.17121 8.24688 6.0448 1 -5.93267 7.27382 7.31606 6 -5.892 9.374 7.708 1 -5.12168 9.12905 8.45687 8 -5.473 10.566 7.009 6 -5.965 11.69 7.699 1 -5.28549 12.00771 8.49357 7 -5.999 12.826 6.746 6 -6.906 12.846 5.722 1 -7.53187 11.96846 5.61716 6 -6.949 13.866 4.854 1 -7.64378 13.86152 4.02227 6 -6.014 14.926 5.031 7 -6.003 15.957 4.184 1 -5.24289 16.65783 4.27191 1 -6.44619 15.86273 3.28233 7 -5.125 14.926 6.028 6 -5.088 13.893 6.903 8 -4.274 13.863 7.837 6 -7.164 9.735 8.471 1 -8.01285 9.17025 8.07222 6 -7.328 11.235 8.222 1 -8.10622 11.40535 7.4727 1 -7.62103 11.76799 9.134 8 -6.971 9.434 9.848 1 -7.83761 9.51334 10.27324 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.233873 11.776555 -3.285700 2 8 0 -1.808000 11.229000 -3.845000 3 6 0 -1.860000 9.968000 -3.188000 4 1 0 -0.850037 9.544044 -3.100323 5 1 0 -2.479999 9.277869 -3.774208 6 6 0 -2.470000 10.125000 -1.816000 7 1 0 -2.744314 9.127568 -1.451938 8 8 0 -1.539000 10.721000 -0.879000 9 6 0 -2.209000 11.781000 -0.221000 10 1 0 -2.737222 11.394827 0.655399 11 7 0 -1.214000 12.720000 0.282000 12 6 0 -0.750000 13.854000 -0.335000 13 1 0 -1.090604 14.147580 -1.317043 14 7 0 0.117000 14.509000 0.388000 15 6 0 0.242000 13.752000 1.546000 16 6 0 1.033000 13.965000 2.706000 17 8 0 1.804000 14.898000 2.951000 18 7 0 0.855000 12.950000 3.642000 19 1 0 1.404008 13.028931 4.509275 20 6 0 0.020000 11.876000 3.489000 21 7 0 -0.014000 11.005000 4.505000 22 1 0 0.410326 11.251134 5.402470 23 1 0 -0.885035 10.492530 4.563641 24 7 0 -0.730000 11.672000 2.419000 25 6 0 -0.569000 12.643000 1.494000 26 6 0 -3.713000 11.016000 -1.793000 27 1 0 -4.192087 11.095640 -2.769855 28 6 0 -3.171000 12.322000 -1.253000 29 1 0 -2.631364 12.837664 -2.051887 30 1 0 -3.951841 12.956088 -0.847808 31 8 0 -4.607000 10.524000 -0.809000 32 15 0 -5.934000 9.746000 -1.242000 33 8 0 -5.621000 8.825000 -2.361000 34 8 0 -7.014000 10.750000 -1.401000 35 8 0 -6.227000 8.903000 0.071000 36 6 0 -5.245000 8.013000 0.580000 37 1 0 -4.294665 8.121278 0.048451 38 1 0 -5.596124 6.979272 0.441632 39 6 0 -5.031000 8.250000 2.054000 40 1 0 -4.447762 7.404845 2.450431 41 8 0 -4.270000 9.461000 2.271000 42 6 0 -4.821000 10.196000 3.346000 43 1 0 -4.309517 9.983026 4.286504 44 7 0 -4.547000 11.623000 3.076000 45 6 0 -5.145000 12.254000 2.005000 46 1 0 -5.782832 11.622323 1.397303 47 6 0 -4.892000 13.521000 1.646000 48 6 0 -5.564000 14.190000 0.487000 49 1 0 -6.307592 14.929935 0.825837 50 1 0 -4.839239 14.750323 -0.111456 51 1 0 -6.075896 13.458735 -0.148085 52 6 0 -3.926000 14.267000 2.423000 53 8 0 -3.555000 15.417000 2.176000 54 7 0 -3.395000 13.586000 3.506000 55 1 0 -2.681313 14.100357 4.070420 56 6 0 -3.665000 12.292000 3.894000 57 8 0 -3.167000 11.793000 4.889000 58 6 0 -6.300000 8.373000 2.896000 59 1 0 -7.202550 8.161274 2.320100 60 6 0 -6.292000 9.818000 3.381000 61 1 0 -6.863422 10.427266 2.675371 62 1 0 -6.732594 9.919750 4.372519 63 8 0 -6.219000 7.444000 3.975000 64 15 0 -7.492000 7.190000 4.915000 65 8 0 -7.332000 5.844000 5.518000 66 8 0 -8.743000 7.534000 4.202000 67 8 0 -7.248000 8.244000 6.069000 68 6 0 -6.006000 8.215000 6.753000 69 1 0 -5.171213 8.246877 6.044802 70 1 0 -5.932671 7.273819 7.316060 71 6 0 -5.892000 9.374000 7.708000 72 1 0 -5.121681 9.129046 8.456868 73 8 0 -5.473000 10.566000 7.009000 74 6 0 -5.965000 11.690000 7.699000 75 1 0 -5.285485 12.007706 8.493573 76 7 0 -5.999000 12.826000 6.746000 77 6 0 -6.906000 12.846000 5.722000 78 1 0 -7.531867 11.968461 5.617156 79 6 0 -6.949000 13.866000 4.854000 80 1 0 -7.643780 13.861523 4.022275 81 6 0 -6.014000 14.926000 5.031000 82 7 0 -6.003000 15.957000 4.184000 83 1 0 -5.242889 16.657830 4.271908 84 1 0 -6.446186 15.862734 3.282331 85 7 0 -5.125000 14.926000 6.028000 86 6 0 -5.088000 13.893000 6.903000 87 8 0 -4.274000 13.863000 7.837000 88 6 0 -7.164000 9.735000 8.471000 89 1 0 -8.012845 9.170246 8.072217 90 6 0 -7.328000 11.235000 8.222000 91 1 0 -8.106217 11.405351 7.472698 92 1 0 -7.621029 11.767989 9.133995 93 8 0 -6.971000 9.434000 9.848000 94 1 0 -7.837610 9.513338 10.273245 --------------------------------------------------------------------- Stoichiometry C29H36N10O17P2(2-) Framework group C1[X(C29H36N10O17P2)] Deg. of freedom 276 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 1 0 6.786924 1.411113 -0.200029 2 8 0 6.798389 2.359143 0.008209 3 6 0 5.925861 2.951674 -0.946818 4 1 0 6.286931 2.752538 -1.965358 5 1 0 5.899320 4.037583 -0.790554 6 6 0 4.529598 2.401704 -0.782155 7 1 0 3.841374 3.057543 -1.328858 8 8 0 4.414231 1.059608 -1.316396 9 6 0 3.788204 0.256362 -0.332348 10 1 0 2.701851 0.319526 -0.442215 11 7 0 4.143368 -1.136701 -0.573155 12 6 0 5.171167 -1.845861 -0.005119 13 1 0 5.857869 -1.391653 0.693983 14 7 0 5.209645 -3.090039 -0.397527 15 6 0 4.150776 -3.202952 -1.289539 16 6 0 3.685339 -4.320750 -2.031527 17 8 0 4.128720 -5.473205 -2.046278 18 7 0 2.580970 -3.993803 -2.813499 19 1 0 2.190504 -4.752214 -3.389827 20 6 0 1.994067 -2.758258 -2.869020 21 7 0 0.937278 -2.642524 -3.682565 22 1 0 0.497538 -3.480677 -4.070141 23 1 0 0.299239 -1.906372 -3.407333 24 7 0 2.410688 -1.712477 -2.174913 25 6 0 3.486187 -2.005628 -1.412188 26 6 0 4.070877 2.311934 0.674202 27 1 0 4.626610 2.981019 1.332685 28 6 0 4.246192 0.840714 0.983680 29 1 0 5.308005 0.638466 1.147949 30 1 0 3.660153 0.527188 1.840547 31 8 0 2.676562 2.562031 0.728002 32 15 0 2.128072 3.953482 1.290783 33 8 0 2.971894 5.058816 0.776415 34 8 0 1.931452 3.802635 2.753070 35 8 0 0.700010 4.012276 0.599662 36 6 0 0.589444 3.943182 -0.814023 37 1 0 1.552198 3.709086 -1.278466 38 1 0 0.258101 4.921758 -1.193006 39 6 0 -0.431191 2.907238 -1.213729 40 1 0 -0.651627 3.045869 -2.283215 41 8 0 0.098537 1.573099 -1.034308 42 6 0 -0.882439 0.733366 -0.458126 43 1 0 -1.424603 0.164772 -1.215939 44 7 0 -0.163913 -0.281595 0.340548 45 6 0 0.541625 0.092355 1.465352 46 1 0 0.537502 1.155344 1.677908 47 6 0 1.281319 -0.751139 2.199893 48 6 0 2.028164 -0.325142 3.425934 49 1 0 1.541931 -0.697540 4.342526 50 1 0 3.037282 -0.748260 3.432474 51 1 0 2.088491 0.766715 3.491722 52 6 0 1.351332 -2.134227 1.780886 53 8 0 2.034088 -3.005225 2.325273 54 7 0 0.588027 -2.447808 0.668392 55 1 0 0.638419 -3.438050 0.337693 56 6 0 -0.190889 -1.592169 -0.079305 57 8 0 -0.855336 -1.976384 -1.026892 58 6 0 -1.757396 2.957713 -0.456704 59 1 0 -1.823852 3.821297 0.207292 60 6 0 -1.787131 1.657796 0.338687 61 1 0 -1.368640 1.845142 1.331364 62 1 0 -2.798962 1.268692 0.449955 63 8 0 -2.818405 3.030198 -1.406886 64 15 0 -4.319647 3.303802 -0.916927 65 8 0 -5.056776 3.889341 -2.063534 66 8 0 -4.322548 3.995946 0.391750 67 8 0 -4.862481 1.830628 -0.723905 68 6 0 -4.762708 0.930138 -1.814971 69 1 0 -3.737376 0.895789 -2.198303 70 1 0 -5.413134 1.283502 -2.627568 71 6 0 -5.187535 -0.456110 -1.407370 72 1 0 -5.444799 -1.019665 -2.318643 73 8 0 -4.102895 -1.143995 -0.747522 74 6 0 -4.644252 -2.091155 0.142062 75 1 0 -4.847171 -3.043605 -0.353606 76 7 0 -3.608867 -2.400154 1.158113 77 6 0 -3.257410 -1.468658 2.096420 78 1 0 -3.723283 -0.495293 2.005320 79 6 0 -2.324417 -1.734017 3.020964 80 1 0 -2.021798 -0.981539 3.739785 81 6 0 -1.707221 -3.017464 2.989538 82 7 0 -0.759772 -3.326281 3.876929 83 1 0 -0.252632 -4.224292 3.762716 84 1 0 -0.288972 -2.587059 4.377134 85 7 0 -2.041431 -3.941156 2.084317 86 6 0 -2.986509 -3.667320 1.153767 87 8 0 -3.317062 -4.502406 0.299824 88 6 0 -6.392308 -0.535063 -0.473152 89 1 0 -6.661204 0.466881 -0.123415 90 6 0 -5.905670 -1.414308 0.679674 91 1 0 -5.670772 -0.793044 1.548551 92 1 0 -6.667587 -2.140691 0.985499 93 8 0 -7.479118 -1.122328 -1.178803 94 1 0 -8.264706 -1.006529 -0.624202 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0559765 0.0377494 0.0284233 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 1666 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1666 basis functions, 2966 primitive gaussians, 1782 cartesian basis functions 224 alpha electrons 224 beta electrons nuclear repulsion energy 10328.5230026661 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Nuclear repulsion after empirical dispersion term = 10328.4125779548 Hartrees. One-electron integrals computed using PRISM. NBasis= 1666 RedAO= T NBF= 1666 NBsUse= 1659 1.00D-06 NBFU= 1659 Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 2.97D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Restarting incremental Fock formation. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -3635.65842826 A.U. after 23 cycles Convg = 0.1761D-08 -V/T = 2.0050 QCSCF skips out because SCF is already converged. Range of M.O.s used for correlation: 1 1659 NBasis= 1666 NAE= 224 NBE= 224 NFC= 0 NFV= 0 NROrb= 1659 NOA= 224 NOB= 224 NVA= 1435 NVB= 1435 **** Warning!!: The largest alpha MO coefficient is 0.92645799D+02 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.07D-11 3.33D-08 XBig12= 2.38D+02 3.38D+00. AX will form 3 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 1 Test12= 1.07D-11 3.33D-08 XBig12= 5.23D+01 7.40D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 2 Test12= 1.07D-11 3.33D-08 XBig12= 1.65D+01 7.65D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 3 Test12= 1.07D-11 3.33D-08 XBig12= 3.97D+00 1.96D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 4 Test12= 1.07D-11 3.33D-08 XBig12= 1.10D+00 1.31D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 5 Test12= 1.07D-11 3.33D-08 XBig12= 2.84D-01 8.97D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 6 Test12= 1.07D-11 3.33D-08 XBig12= 8.92D-02 4.85D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 7 Test12= 1.07D-11 3.33D-08 XBig12= 2.24D-02 1.95D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.07D-11 3.33D-08 XBig12= 6.60D-03 1.29D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.07D-11 3.33D-08 XBig12= 1.64D-03 5.33D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 10 Test12= 1.07D-11 3.33D-08 XBig12= 3.83D-04 3.50D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 11 Test12= 1.07D-11 3.33D-08 XBig12= 7.33D-05 9.19D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 12 Test12= 1.07D-11 3.33D-08 XBig12= 1.74D-05 5.37D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 13 Test12= 1.07D-11 3.33D-08 XBig12= 3.83D-06 2.17D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 14 Test12= 1.07D-11 3.33D-08 XBig12= 1.03D-06 1.09D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 15 Test12= 1.07D-11 3.33D-08 XBig12= 2.41D-07 4.70D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 16 Test12= 1.07D-11 3.33D-08 XBig12= 5.34D-08 2.53D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 17 Test12= 1.07D-11 3.33D-08 XBig12= 1.15D-08 1.39D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 18 Test12= 1.07D-11 3.33D-08 XBig12= 2.66D-09 5.57D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 19 Test12= 1.07D-11 3.33D-08 XBig12= 5.73D-10 2.68D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 20 Test12= 1.07D-11 3.33D-08 XBig12= 1.12D-10 1.34D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 21 Test12= 1.07D-11 3.33D-08 XBig12= 2.24D-11 7.97D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 22 Test12= 1.07D-11 3.33D-08 XBig12= 5.12D-12 4.00D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 23 Test12= 1.07D-11 3.33D-08 XBig12= 1.38D-12 1.90D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 24 Test12= 1.07D-11 3.33D-08 XBig12= 2.66D-13 8.46D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 75 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 505.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.15023 -77.14378 -19.15787 -19.14539 -19.14435 Alpha occ. eigenvalues -- -19.14235 -19.12132 -19.10701 -19.10634 -19.10397 Alpha occ. eigenvalues -- -19.09776 -19.09659 -19.09339 -19.08785 -19.08331 Alpha occ. eigenvalues -- -18.99442 -18.99204 -18.99175 -18.98299 -14.38746 Alpha occ. eigenvalues -- -14.37691 -14.37561 -14.36860 -14.36494 -14.36007 Alpha occ. eigenvalues -- -14.35782 -14.31743 -14.30955 -14.30098 -10.30546 Alpha occ. eigenvalues -- -10.30478 -10.28245 -10.27817 -10.27430 -10.27042 Alpha occ. eigenvalues -- -10.25585 -10.24873 -10.23804 -10.23757 -10.23317 Alpha occ. eigenvalues -- -10.22707 -10.21973 -10.21675 -10.20956 -10.20629 Alpha occ. eigenvalues -- -10.20111 -10.19808 -10.18667 -10.18177 -10.18022 Alpha occ. eigenvalues -- -10.17961 -10.17826 -10.17700 -10.17660 -10.17181 Alpha occ. eigenvalues -- -10.16057 -10.15824 -10.13374 -6.56339 -6.55719 Alpha occ. eigenvalues -- -4.71297 -4.71171 -4.70919 -4.70680 -4.70533 Alpha occ. eigenvalues -- -4.70309 -1.04513 -1.03691 -1.03665 -1.02816 Alpha occ. eigenvalues -- -1.01405 -1.00988 -1.00565 -1.00430 -1.00229 Alpha occ. eigenvalues -- -0.99995 -0.99544 -0.99022 -0.98276 -0.95269 Alpha occ. eigenvalues -- -0.94986 -0.94701 -0.93435 -0.92339 -0.89451 Alpha occ. eigenvalues -- -0.88921 -0.88461 -0.85898 -0.85639 -0.85419 Alpha occ. eigenvalues -- -0.85062 -0.81413 -0.80842 -0.78070 -0.76959 Alpha occ. eigenvalues -- -0.75425 -0.74922 -0.73470 -0.72808 -0.72531 Alpha occ. eigenvalues -- -0.72167 -0.71355 -0.67066 -0.65334 -0.65003 Alpha occ. eigenvalues -- -0.63870 -0.63420 -0.63263 -0.63178 -0.63054 Alpha occ. eigenvalues -- -0.60814 -0.59083 -0.58442 -0.58142 -0.56737 Alpha occ. eigenvalues -- -0.55436 -0.54960 -0.54565 -0.53604 -0.52720 Alpha occ. eigenvalues -- -0.52278 -0.51866 -0.51387 -0.50818 -0.50672 Alpha occ. eigenvalues -- -0.49710 -0.49331 -0.48623 -0.48358 -0.47582 Alpha occ. eigenvalues -- -0.46993 -0.46615 -0.45990 -0.45791 -0.45343 Alpha occ. eigenvalues -- -0.45077 -0.44762 -0.44466 -0.44217 -0.43390 Alpha occ. eigenvalues -- -0.43220 -0.42901 -0.42576 -0.42194 -0.41861 Alpha occ. eigenvalues -- -0.41548 -0.41016 -0.40439 -0.40236 -0.39634 Alpha occ. eigenvalues -- -0.39289 -0.38940 -0.38861 -0.38519 -0.38334 Alpha occ. eigenvalues -- -0.37931 -0.37743 -0.37445 -0.37361 -0.37152 Alpha occ. eigenvalues -- -0.36800 -0.36488 -0.36010 -0.35635 -0.35292 Alpha occ. eigenvalues -- -0.35110 -0.34950 -0.34781 -0.34308 -0.34140 Alpha occ. eigenvalues -- -0.33378 -0.33059 -0.32762 -0.32533 -0.31952 Alpha occ. eigenvalues -- -0.31741 -0.31113 -0.30607 -0.30173 -0.29932 Alpha occ. eigenvalues -- -0.29773 -0.29361 -0.29223 -0.29000 -0.28583 Alpha occ. eigenvalues -- -0.27433 -0.27242 -0.27091 -0.26618 -0.26241 Alpha occ. eigenvalues -- -0.25889 -0.24895 -0.24524 -0.24413 -0.24346 Alpha occ. eigenvalues -- -0.23928 -0.23741 -0.23225 -0.22648 -0.22589 Alpha occ. eigenvalues -- -0.22335 -0.22324 -0.21824 -0.21570 -0.21566 Alpha occ. eigenvalues -- -0.21164 -0.20774 -0.20697 -0.20432 -0.20167 Alpha occ. eigenvalues -- -0.19978 -0.19744 -0.19176 -0.17968 -0.17942 Alpha occ. eigenvalues -- -0.17517 -0.16970 -0.16374 -0.16005 -0.15317 Alpha occ. eigenvalues -- -0.13987 -0.13545 -0.12447 -0.12282 Alpha virt. eigenvalues -- 0.13868 0.13941 0.14596 0.15231 0.15331 Alpha virt. eigenvalues -- 0.15826 0.16196 0.16374 0.16611 0.16800 Alpha virt. eigenvalues -- 0.17135 0.17424 0.17911 0.18046 0.18267 Alpha virt. eigenvalues -- 0.18486 0.18525 0.18957 0.19209 0.19361 Alpha virt. eigenvalues -- 0.19481 0.19782 0.20048 0.20158 0.20697 Alpha virt. eigenvalues -- 0.20777 0.21006 0.21128 0.21238 0.21565 Alpha virt. eigenvalues -- 0.21788 0.22186 0.22263 0.22354 0.22519 Alpha virt. eigenvalues -- 0.22682 0.22885 0.23129 0.23205 0.23493 Alpha virt. eigenvalues -- 0.23638 0.23893 0.24092 0.24213 0.24293 Alpha virt. eigenvalues -- 0.24532 0.24850 0.25002 0.25094 0.25334 Alpha virt. eigenvalues -- 0.25533 0.25579 0.25900 0.26051 0.26151 Alpha virt. eigenvalues -- 0.26447 0.26487 0.26711 0.26880 0.27288 Alpha virt. eigenvalues -- 0.27386 0.27545 0.27752 0.27819 0.27958 Alpha virt. eigenvalues -- 0.27979 0.28235 0.28468 0.28606 0.28693 Alpha virt. eigenvalues -- 0.28879 0.28961 0.29390 0.29607 0.29764 Alpha virt. eigenvalues -- 0.29923 0.29981 0.30077 0.30149 0.30279 Alpha virt. eigenvalues -- 0.30388 0.30561 0.30693 0.30713 0.31043 Alpha virt. eigenvalues -- 0.31113 0.31171 0.31447 0.31587 0.31755 Alpha virt. eigenvalues -- 0.31888 0.32088 0.32211 0.32259 0.32398 Alpha virt. eigenvalues -- 0.32587 0.32710 0.32903 0.32976 0.33066 Alpha virt. eigenvalues -- 0.33170 0.33510 0.33555 0.33646 0.33776 Alpha virt. eigenvalues -- 0.33890 0.34045 0.34167 0.34328 0.34500 Alpha virt. eigenvalues -- 0.34725 0.34810 0.34862 0.34945 0.35198 Alpha virt. eigenvalues -- 0.35394 0.35417 0.35638 0.35716 0.35891 Alpha virt. eigenvalues -- 0.36019 0.36333 0.36505 0.36556 0.36678 Alpha virt. eigenvalues -- 0.36820 0.36884 0.37102 0.37217 0.37450 Alpha virt. eigenvalues -- 0.37539 0.37709 0.37820 0.37853 0.38046 Alpha virt. eigenvalues -- 0.38125 0.38259 0.38532 0.38612 0.38660 Alpha virt. eigenvalues -- 0.38893 0.39015 0.39101 0.39126 0.39343 Alpha virt. eigenvalues -- 0.39384 0.39592 0.39719 0.39780 0.39974 Alpha virt. eigenvalues -- 0.40044 0.40117 0.40460 0.40498 0.40676 Alpha virt. eigenvalues -- 0.40773 0.40918 0.41196 0.41245 0.41432 Alpha virt. eigenvalues -- 0.41601 0.41747 0.41836 0.41934 0.42071 Alpha virt. eigenvalues -- 0.42107 0.42134 0.42453 0.42573 0.42753 Alpha virt. eigenvalues -- 0.42833 0.42935 0.43057 0.43216 0.43372 Alpha virt. eigenvalues -- 0.43524 0.43711 0.43818 0.43951 0.44061 Alpha virt. eigenvalues -- 0.44143 0.44221 0.44382 0.44530 0.44670 Alpha virt. eigenvalues -- 0.44860 0.45091 0.45107 0.45262 0.45386 Alpha virt. eigenvalues -- 0.45536 0.45795 0.45807 0.45980 0.46173 Alpha virt. eigenvalues -- 0.46298 0.46418 0.46542 0.46676 0.46770 Alpha virt. eigenvalues -- 0.46938 0.47001 0.47090 0.47254 0.47377 Alpha virt. eigenvalues -- 0.47482 0.47638 0.47716 0.47770 0.47869 Alpha virt. eigenvalues -- 0.48083 0.48220 0.48294 0.48351 0.48484 Alpha virt. eigenvalues -- 0.48682 0.48709 0.48773 0.48815 0.49037 Alpha virt. eigenvalues -- 0.49220 0.49285 0.49375 0.49542 0.49716 Alpha virt. eigenvalues -- 0.49776 0.49886 0.49955 0.50122 0.50290 Alpha virt. eigenvalues -- 0.50336 0.50499 0.50723 0.50872 0.50940 Alpha virt. eigenvalues -- 0.51112 0.51166 0.51311 0.51393 0.51554 Alpha virt. eigenvalues -- 0.51734 0.51821 0.51973 0.52078 0.52273 Alpha virt. eigenvalues -- 0.52396 0.52424 0.52595 0.52633 0.52893 Alpha virt. eigenvalues -- 0.52983 0.53112 0.53209 0.53259 0.53430 Alpha virt. eigenvalues -- 0.53614 0.53705 0.53883 0.53966 0.54134 Alpha virt. eigenvalues -- 0.54222 0.54325 0.54443 0.54763 0.54824 Alpha virt. eigenvalues -- 0.54878 0.55020 0.55150 0.55200 0.55329 Alpha virt. eigenvalues -- 0.55439 0.55574 0.55658 0.55871 0.56134 Alpha virt. eigenvalues -- 0.56184 0.56321 0.56438 0.56584 0.56632 Alpha virt. eigenvalues -- 0.56822 0.57039 0.57108 0.57296 0.57443 Alpha virt. eigenvalues -- 0.57546 0.57682 0.57876 0.58128 0.58299 Alpha virt. eigenvalues -- 0.58544 0.58567 0.58804 0.58827 0.58969 Alpha virt. eigenvalues -- 0.59124 0.59299 0.59376 0.59465 0.59484 Alpha virt. eigenvalues -- 0.59668 0.59767 0.59926 0.60157 0.60290 Alpha virt. eigenvalues -- 0.60425 0.60662 0.60907 0.60923 0.61135 Alpha virt. eigenvalues -- 0.61222 0.61490 0.61690 0.61921 0.61981 Alpha virt. eigenvalues -- 0.62055 0.62272 0.62411 0.62664 0.62721 Alpha virt. eigenvalues -- 0.62789 0.62918 0.63060 0.63148 0.63193 Alpha virt. eigenvalues -- 0.63368 0.63450 0.63633 0.63733 0.63971 Alpha virt. eigenvalues -- 0.64129 0.64381 0.64474 0.64618 0.64784 Alpha virt. eigenvalues -- 0.64898 0.65127 0.65264 0.65392 0.65741 Alpha virt. eigenvalues -- 0.65851 0.66044 0.66225 0.66582 0.66694 Alpha virt. eigenvalues -- 0.66824 0.66924 0.67006 0.67269 0.67524 Alpha virt. eigenvalues -- 0.67588 0.67795 0.67977 0.68041 0.68303 Alpha virt. eigenvalues -- 0.68351 0.68453 0.68613 0.68861 0.69077 Alpha virt. eigenvalues -- 0.69157 0.69364 0.69466 0.69631 0.69870 Alpha virt. eigenvalues -- 0.70092 0.70155 0.70491 0.70687 0.70826 Alpha virt. eigenvalues -- 0.71038 0.71223 0.71402 0.71509 0.71621 Alpha virt. eigenvalues -- 0.72032 0.72196 0.72288 0.72437 0.72593 Alpha virt. eigenvalues -- 0.72741 0.72987 0.73068 0.73195 0.73398 Alpha virt. eigenvalues -- 0.73610 0.73750 0.73895 0.74099 0.74293 Alpha virt. eigenvalues -- 0.74512 0.74615 0.74709 0.74796 0.75042 Alpha virt. eigenvalues -- 0.75187 0.75265 0.75291 0.75669 0.75871 Alpha virt. eigenvalues -- 0.76107 0.76188 0.76454 0.76541 0.76735 Alpha virt. eigenvalues -- 0.76926 0.76983 0.77185 0.77315 0.77646 Alpha virt. eigenvalues -- 0.77709 0.77895 0.77931 0.78036 0.78277 Alpha virt. eigenvalues -- 0.78437 0.78703 0.78909 0.78982 0.79087 Alpha virt. eigenvalues -- 0.79301 0.79614 0.79787 0.79842 0.79891 Alpha virt. eigenvalues -- 0.79931 0.80204 0.80252 0.80387 0.80710 Alpha virt. eigenvalues -- 0.80874 0.81082 0.81191 0.81326 0.81543 Alpha virt. eigenvalues -- 0.81715 0.81850 0.82071 0.82129 0.82424 Alpha virt. eigenvalues -- 0.82460 0.82577 0.82837 0.82953 0.83041 Alpha virt. eigenvalues -- 0.83299 0.83409 0.83556 0.83716 0.83862 Alpha virt. eigenvalues -- 0.84175 0.84240 0.84339 0.84433 0.84614 Alpha virt. eigenvalues -- 0.84755 0.84850 0.85040 0.85180 0.85350 Alpha virt. eigenvalues -- 0.85767 0.85948 0.86221 0.86239 0.86492 Alpha virt. eigenvalues -- 0.86558 0.86661 0.86785 0.86980 0.87121 Alpha virt. eigenvalues -- 0.87289 0.87490 0.87724 0.87969 0.88059 Alpha virt. eigenvalues -- 0.88168 0.88479 0.88685 0.88811 0.89116 Alpha virt. eigenvalues -- 0.89148 0.89348 0.89403 0.89560 0.89672 Alpha virt. eigenvalues -- 0.89872 0.89967 0.90204 0.90318 0.90457 Alpha virt. eigenvalues -- 0.90604 0.90885 0.91066 0.91194 0.91404 Alpha virt. eigenvalues -- 0.91688 0.91883 0.92128 0.92287 0.92503 Alpha virt. eigenvalues -- 0.92525 0.92666 0.92734 0.93162 0.93257 Alpha virt. eigenvalues -- 0.93472 0.93734 0.93917 0.94114 0.94143 Alpha virt. eigenvalues -- 0.94455 0.94518 0.94658 0.94759 0.95050 Alpha virt. eigenvalues -- 0.95070 0.95226 0.95589 0.95717 0.95869 Alpha virt. eigenvalues -- 0.95901 0.96195 0.96493 0.96729 0.96860 Alpha virt. eigenvalues -- 0.96954 0.97193 0.97295 0.97574 0.97732 Alpha virt. eigenvalues -- 0.97943 0.98105 0.98343 0.98534 0.98570 Alpha virt. eigenvalues -- 0.98718 0.98832 0.98927 0.98986 0.99197 Alpha virt. eigenvalues -- 0.99693 0.99740 0.99911 1.00144 1.00552 Alpha virt. eigenvalues -- 1.00628 1.00768 1.01008 1.01203 1.01272 Alpha virt. eigenvalues -- 1.01628 1.01687 1.01902 1.01970 1.02256 Alpha virt. eigenvalues -- 1.02368 1.02635 1.02855 1.03020 1.03343 Alpha virt. eigenvalues -- 1.03588 1.03678 1.03822 1.03997 1.04209 Alpha virt. eigenvalues -- 1.04302 1.04461 1.04706 1.04904 1.05044 Alpha virt. eigenvalues -- 1.05133 1.05370 1.05506 1.05805 1.05917 Alpha virt. eigenvalues -- 1.06192 1.06280 1.06606 1.06678 1.06853 Alpha virt. eigenvalues -- 1.06998 1.07164 1.07269 1.07390 1.07739 Alpha virt. eigenvalues -- 1.07967 1.08090 1.08185 1.08349 1.08426 Alpha virt. eigenvalues -- 1.08646 1.09070 1.09207 1.09244 1.09520 Alpha virt. eigenvalues -- 1.09632 1.09718 1.10223 1.10421 1.10730 Alpha virt. eigenvalues -- 1.10803 1.11054 1.11107 1.11345 1.11615 Alpha virt. eigenvalues -- 1.11815 1.12112 1.12214 1.12531 1.12725 Alpha virt. eigenvalues -- 1.12854 1.12933 1.13258 1.13277 1.13488 Alpha virt. eigenvalues -- 1.14038 1.14150 1.14259 1.14561 1.14684 Alpha virt. eigenvalues -- 1.14766 1.15157 1.15257 1.15632 1.15833 Alpha virt. eigenvalues -- 1.15938 1.16375 1.16432 1.16778 1.16811 Alpha virt. eigenvalues -- 1.16891 1.17287 1.17373 1.17580 1.17805 Alpha virt. eigenvalues -- 1.17972 1.18279 1.18429 1.18675 1.18936 Alpha virt. eigenvalues -- 1.19381 1.19449 1.19723 1.19909 1.20289 Alpha virt. eigenvalues -- 1.20351 1.20464 1.20786 1.21031 1.21396 Alpha virt. eigenvalues -- 1.21494 1.21800 1.21967 1.22167 1.22407 Alpha virt. eigenvalues -- 1.22829 1.22999 1.23169 1.23204 1.23659 Alpha virt. eigenvalues -- 1.23775 1.23970 1.24312 1.24510 1.24585 Alpha virt. eigenvalues -- 1.24862 1.25300 1.25504 1.25726 1.25995 Alpha virt. eigenvalues -- 1.26122 1.26521 1.26766 1.26931 1.27017 Alpha virt. eigenvalues -- 1.27122 1.27706 1.27922 1.27951 1.28145 Alpha virt. eigenvalues -- 1.28388 1.28864 1.29453 1.29637 1.29832 Alpha virt. eigenvalues -- 1.30220 1.30527 1.30637 1.30809 1.30904 Alpha virt. eigenvalues -- 1.31022 1.31205 1.31559 1.31704 1.32130 Alpha virt. eigenvalues -- 1.32397 1.32545 1.32810 1.32946 1.32991 Alpha virt. eigenvalues -- 1.33228 1.33587 1.33773 1.33962 1.34080 Alpha virt. eigenvalues -- 1.34419 1.34690 1.34843 1.35309 1.35445 Alpha virt. eigenvalues -- 1.35691 1.35937 1.36417 1.36564 1.36809 Alpha virt. eigenvalues -- 1.36960 1.37408 1.37438 1.37782 1.38046 Alpha virt. eigenvalues -- 1.38402 1.38781 1.39045 1.39238 1.39464 Alpha virt. eigenvalues -- 1.39710 1.39869 1.40108 1.40250 1.40312 Alpha virt. eigenvalues -- 1.40604 1.40867 1.41170 1.41275 1.41573 Alpha virt. eigenvalues -- 1.41932 1.42318 1.42472 1.42585 1.42811 Alpha virt. eigenvalues -- 1.43027 1.43353 1.43522 1.44012 1.44380 Alpha virt. eigenvalues -- 1.44517 1.44773 1.44986 1.45353 1.45461 Alpha virt. eigenvalues -- 1.45884 1.46110 1.46217 1.46693 1.46769 Alpha virt. eigenvalues -- 1.46921 1.47058 1.47266 1.47699 1.48098 Alpha virt. eigenvalues -- 1.48187 1.48406 1.48562 1.49126 1.49203 Alpha virt. eigenvalues -- 1.49283 1.49399 1.49803 1.50107 1.50179 Alpha virt. eigenvalues -- 1.50456 1.50786 1.50888 1.51315 1.51488 Alpha virt. eigenvalues -- 1.51753 1.52155 1.52389 1.52471 1.52732 Alpha virt. eigenvalues -- 1.53033 1.53097 1.53510 1.53866 1.54065 Alpha virt. eigenvalues -- 1.54350 1.54387 1.54768 1.55139 1.55507 Alpha virt. eigenvalues -- 1.55608 1.55724 1.56078 1.56129 1.56445 Alpha virt. eigenvalues -- 1.56841 1.56971 1.57096 1.57337 1.57554 Alpha virt. eigenvalues -- 1.57692 1.58236 1.58537 1.58837 1.58927 Alpha virt. eigenvalues -- 1.59470 1.59734 1.59960 1.60362 1.60559 Alpha virt. eigenvalues -- 1.60833 1.60941 1.61516 1.61841 1.62072 Alpha virt. eigenvalues -- 1.62757 1.62912 1.62964 1.63307 1.63725 Alpha virt. eigenvalues -- 1.63989 1.64409 1.64616 1.65174 1.65503 Alpha virt. eigenvalues -- 1.65665 1.66029 1.66492 1.66846 1.67138 Alpha virt. eigenvalues -- 1.67323 1.67440 1.67701 1.68010 1.68344 Alpha virt. eigenvalues -- 1.68756 1.68918 1.69021 1.69374 1.69550 Alpha virt. eigenvalues -- 1.69901 1.70380 1.70709 1.70885 1.70939 Alpha virt. eigenvalues -- 1.71487 1.71562 1.71819 1.72314 1.72410 Alpha virt. eigenvalues -- 1.72780 1.72877 1.73248 1.73531 1.73988 Alpha virt. eigenvalues -- 1.74127 1.74591 1.74706 1.74827 1.75128 Alpha virt. eigenvalues -- 1.75325 1.75602 1.75775 1.76220 1.76310 Alpha virt. eigenvalues -- 1.76562 1.76917 1.77339 1.77669 1.78185 Alpha virt. eigenvalues -- 1.78332 1.78450 1.78771 1.78807 1.79197 Alpha virt. eigenvalues -- 1.79798 1.80294 1.80375 1.80499 1.80716 Alpha virt. eigenvalues -- 1.80779 1.80986 1.81519 1.82037 1.82137 Alpha virt. eigenvalues -- 1.82354 1.82778 1.82840 1.83409 1.83619 Alpha virt. eigenvalues -- 1.83868 1.84259 1.84516 1.84673 1.85019 Alpha virt. eigenvalues -- 1.85093 1.85384 1.85714 1.86041 1.86113 Alpha virt. eigenvalues -- 1.86405 1.86535 1.86813 1.87151 1.87566 Alpha virt. eigenvalues -- 1.88045 1.88421 1.89057 1.89194 1.89269 Alpha virt. eigenvalues -- 1.89693 1.89781 1.89868 1.90428 1.90559 Alpha virt. eigenvalues -- 1.90989 1.91121 1.91362 1.92010 1.92458 Alpha virt. eigenvalues -- 1.92792 1.92823 1.93254 1.93606 1.93893 Alpha virt. eigenvalues -- 1.94423 1.94806 1.94997 1.95023 1.95404 Alpha virt. eigenvalues -- 1.95644 1.96407 1.96607 1.96874 1.97072 Alpha virt. eigenvalues -- 1.97090 1.97429 1.97778 1.98230 1.98480 Alpha virt. eigenvalues -- 1.98600 1.98981 1.99093 1.99437 1.99844 Alpha virt. eigenvalues -- 2.00350 2.00455 2.00750 2.01098 2.01197 Alpha virt. eigenvalues -- 2.01610 2.02061 2.02192 2.02369 2.02772 Alpha virt. eigenvalues -- 2.02950 2.03378 2.03471 2.03772 2.04106 Alpha virt. eigenvalues -- 2.04499 2.04575 2.04910 2.05172 2.05328 Alpha virt. eigenvalues -- 2.05522 2.06084 2.06141 2.06555 2.06998 Alpha virt. eigenvalues -- 2.07214 2.07477 2.07854 2.08140 2.08477 Alpha virt. eigenvalues -- 2.08591 2.08664 2.09136 2.09419 2.09547 Alpha virt. eigenvalues -- 2.09841 2.09914 2.10156 2.10333 2.10926 Alpha virt. eigenvalues -- 2.11226 2.11422 2.11700 2.11843 2.11885 Alpha virt. eigenvalues -- 2.12295 2.12340 2.12839 2.13062 2.13495 Alpha virt. eigenvalues -- 2.13553 2.13935 2.14257 2.14764 2.14906 Alpha virt. eigenvalues -- 2.15016 2.15167 2.15458 2.15711 2.16064 Alpha virt. eigenvalues -- 2.16281 2.16795 2.16968 2.17305 2.17700 Alpha virt. eigenvalues -- 2.17754 2.18095 2.18332 2.18639 2.19053 Alpha virt. eigenvalues -- 2.19269 2.19571 2.19747 2.20167 2.20518 Alpha virt. eigenvalues -- 2.20649 2.20911 2.21046 2.21605 2.21882 Alpha virt. eigenvalues -- 2.21920 2.22434 2.22517 2.22707 2.23389 Alpha virt. eigenvalues -- 2.23715 2.23958 2.24183 2.24403 2.24694 Alpha virt. eigenvalues -- 2.24925 2.25527 2.26002 2.26231 2.26575 Alpha virt. eigenvalues -- 2.26948 2.27226 2.27438 2.27680 2.28073 Alpha virt. eigenvalues -- 2.28235 2.28486 2.28569 2.29177 2.29298 Alpha virt. eigenvalues -- 2.29763 2.30287 2.30461 2.30701 2.30958 Alpha virt. eigenvalues -- 2.31241 2.31612 2.31973 2.32509 2.32543 Alpha virt. eigenvalues -- 2.33074 2.33249 2.33364 2.33820 2.33986 Alpha virt. eigenvalues -- 2.34434 2.34647 2.34894 2.35162 2.35249 Alpha virt. eigenvalues -- 2.35681 2.35822 2.36415 2.36543 2.36944 Alpha virt. eigenvalues -- 2.37202 2.37832 2.38012 2.38311 2.39090 Alpha virt. eigenvalues -- 2.39203 2.39273 2.39711 2.39914 2.40178 Alpha virt. eigenvalues -- 2.40480 2.40805 2.41301 2.41699 2.41915 Alpha virt. eigenvalues -- 2.42460 2.42915 2.43093 2.43299 2.43721 Alpha virt. eigenvalues -- 2.43949 2.44407 2.44628 2.45193 2.45372 Alpha virt. eigenvalues -- 2.45671 2.45950 2.46157 2.46676 2.47092 Alpha virt. eigenvalues -- 2.47340 2.47703 2.47965 2.48045 2.48417 Alpha virt. eigenvalues -- 2.48735 2.48941 2.49549 2.49596 2.49893 Alpha virt. eigenvalues -- 2.50350 2.51113 2.51373 2.51800 2.51864 Alpha virt. eigenvalues -- 2.52193 2.52605 2.52875 2.53222 2.53482 Alpha virt. eigenvalues -- 2.53738 2.54228 2.55162 2.55282 2.55674 Alpha virt. eigenvalues -- 2.55854 2.56405 2.56538 2.57332 2.57399 Alpha virt. eigenvalues -- 2.58001 2.58147 2.58857 2.59062 2.59196 Alpha virt. eigenvalues -- 2.59542 2.59624 2.60151 2.60629 2.60904 Alpha virt. eigenvalues -- 2.61244 2.61721 2.61869 2.62110 2.62705 Alpha virt. eigenvalues -- 2.62952 2.63390 2.63617 2.63690 2.64383 Alpha virt. eigenvalues -- 2.64830 2.65101 2.65533 2.65906 2.66350 Alpha virt. eigenvalues -- 2.66773 2.67274 2.67431 2.67750 2.67970 Alpha virt. eigenvalues -- 2.68665 2.69080 2.69278 2.69872 2.70117 Alpha virt. eigenvalues -- 2.70613 2.70920 2.71023 2.71403 2.71834 Alpha virt. eigenvalues -- 2.72269 2.72803 2.73212 2.73549 2.74092 Alpha virt. eigenvalues -- 2.74202 2.74731 2.75018 2.75472 2.75755 Alpha virt. eigenvalues -- 2.76141 2.76480 2.77037 2.77588 2.78116 Alpha virt. eigenvalues -- 2.78199 2.78686 2.79182 2.79582 2.79899 Alpha virt. eigenvalues -- 2.80583 2.80992 2.81191 2.81340 2.81903 Alpha virt. eigenvalues -- 2.82218 2.82481 2.82922 2.83273 2.83999 Alpha virt. eigenvalues -- 2.84535 2.84822 2.85383 2.85844 2.86022 Alpha virt. eigenvalues -- 2.86413 2.87132 2.87491 2.87952 2.88282 Alpha virt. eigenvalues -- 2.88505 2.88830 2.89552 2.90020 2.90332 Alpha virt. eigenvalues -- 2.90391 2.90961 2.91838 2.92004 2.92587 Alpha virt. eigenvalues -- 2.93102 2.93870 2.94186 2.94720 2.94953 Alpha virt. eigenvalues -- 2.95548 2.95862 2.96416 2.97278 2.97436 Alpha virt. eigenvalues -- 2.97839 2.98186 2.98437 2.99390 2.99458 Alpha virt. eigenvalues -- 3.00036 3.00395 3.00501 3.01498 3.01853 Alpha virt. eigenvalues -- 3.02666 3.02761 3.03320 3.03817 3.04249 Alpha virt. eigenvalues -- 3.04375 3.05181 3.05457 3.05552 3.06108 Alpha virt. eigenvalues -- 3.06559 3.06911 3.07621 3.07991 3.08385 Alpha virt. eigenvalues -- 3.09237 3.09489 3.10149 3.11052 3.11860 Alpha virt. eigenvalues -- 3.12114 3.12918 3.13619 3.14105 3.14805 Alpha virt. eigenvalues -- 3.15393 3.16625 3.16914 3.17523 3.18004 Alpha virt. eigenvalues -- 3.18615 3.19357 3.19573 3.20954 3.21888 Alpha virt. eigenvalues -- 3.22767 3.23171 3.23660 3.23906 3.25445 Alpha virt. eigenvalues -- 3.26082 3.27537 3.27729 3.28637 3.29966 Alpha virt. eigenvalues -- 3.30258 3.31052 3.31660 3.32115 3.33587 Alpha virt. eigenvalues -- 3.34403 3.34849 3.36298 3.37827 3.38992 Alpha virt. eigenvalues -- 3.40103 3.40939 3.41758 3.42013 3.43063 Alpha virt. eigenvalues -- 3.43695 3.44707 3.45492 3.47806 3.48520 Alpha virt. eigenvalues -- 3.49071 3.49956 3.52753 3.53211 3.56292 Alpha virt. eigenvalues -- 3.58606 3.60535 3.62508 3.63632 3.63818 Alpha virt. eigenvalues -- 3.64279 3.65515 3.66606 3.66636 3.67209 Alpha virt. eigenvalues -- 3.67812 3.68262 3.68357 3.69220 3.69281 Alpha virt. eigenvalues -- 3.69617 3.69873 3.70660 3.70867 3.71284 Alpha virt. eigenvalues -- 3.71597 3.71665 3.72622 3.72790 3.73256 Alpha virt. eigenvalues -- 3.73606 3.74006 3.74657 3.74768 3.75564 Alpha virt. eigenvalues -- 3.76099 3.76556 3.77191 3.77739 3.78129 Alpha virt. eigenvalues -- 3.78397 3.78715 3.79250 3.79602 3.79900 Alpha virt. eigenvalues -- 3.80154 3.80619 3.81227 3.81465 3.81744 Alpha virt. eigenvalues -- 3.82287 3.82770 3.83011 3.84381 3.84424 Alpha virt. eigenvalues -- 3.85148 3.85309 3.85569 3.86075 3.86662 Alpha virt. eigenvalues -- 3.87372 3.88077 3.88484 3.89014 3.89544 Alpha virt. eigenvalues -- 3.89859 3.90649 3.91275 3.91636 3.92021 Alpha virt. eigenvalues -- 3.92504 3.92884 3.93448 3.94561 3.95019 Alpha virt. eigenvalues -- 3.95459 3.96128 3.96876 3.97475 3.97732 Alpha virt. eigenvalues -- 3.98046 3.99538 3.99968 4.01021 4.02769 Alpha virt. eigenvalues -- 4.03154 4.04729 4.05729 4.05890 4.07312 Alpha virt. eigenvalues -- 4.08109 4.08905 4.09773 4.10509 4.11586 Alpha virt. eigenvalues -- 4.13444 4.14214 4.15170 4.16119 4.16635 Alpha virt. eigenvalues -- 4.17220 4.18004 4.19300 4.20264 4.21383 Alpha virt. eigenvalues -- 4.22246 4.24503 4.25754 4.27120 4.28075 Alpha virt. eigenvalues -- 4.29269 4.31083 4.33118 4.35164 4.41089 Alpha virt. eigenvalues -- 4.43980 4.53580 4.59162 4.61188 4.76552 Alpha virt. eigenvalues -- 4.92787 5.03800 5.23063 5.34606 5.57123 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.215597 2 O -0.527164 3 C 1.353056 4 H -0.364075 5 H -0.329958 6 C 0.892790 7 H -0.623812 8 O -0.835904 9 C 1.759210 10 H -1.364438 11 N 0.507129 12 C 0.427601 13 H -0.604716 14 N -0.608218 15 C 0.567332 16 C 0.593453 17 O -0.737058 18 N -0.295435 19 H -0.051284 20 C 0.469254 21 N -0.026578 22 H -0.065557 23 H -0.013383 24 N -0.170383 25 C 0.141424 26 C 1.281692 27 H -0.950551 28 C 1.535753 29 H -0.817008 30 H -0.938203 31 O -1.287907 32 P 2.203182 33 O -0.969674 34 O -0.920469 35 O -0.834954 36 C 2.015555 37 H -0.592306 38 H -0.554257 39 C 1.214731 40 H -0.845045 41 O -0.490827 42 C 1.207039 43 H -1.133061 44 N 1.028638 45 C 0.223904 46 H -1.692146 47 C 1.213165 48 C 1.746133 49 H -0.622568 50 H 0.109623 51 H -0.132920 52 C 0.069247 53 O -0.828955 54 N -0.282636 55 H -0.013442 56 C -0.092917 57 O -0.553336 58 C 1.788255 59 H -0.882288 60 C 0.737631 61 H -0.791653 62 H -1.261703 63 O -0.998650 64 P 1.945071 65 O -0.912503 66 O -0.933954 67 O -1.067629 68 C 1.477416 69 H -0.534586 70 H -0.584904 71 C 1.308232 72 H -0.549175 73 O -0.734884 74 C 0.826388 75 H -0.900135 76 N -0.076053 77 C 1.373354 78 H -0.778263 79 C 2.155020 80 H -1.098128 81 C -0.873873 82 N 0.036592 83 H 0.069650 84 H -0.040307 85 N -0.312619 86 C 0.592409 87 O -0.692133 88 C 1.263063 89 H -0.583911 90 C 1.043158 91 H -0.548259 92 H -0.508448 93 O -0.673760 94 H 0.117215 Sum of Mulliken atomic charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 O -0.311568 3 C 0.659023 6 C 0.268978 8 O -0.835904 9 C 0.394772 11 N 0.507129 12 C -0.177114 14 N -0.608218 15 C 0.567332 16 C 0.593453 17 O -0.737058 18 N -0.346719 20 C 0.469254 21 N -0.105519 24 N -0.170383 25 C 0.141424 26 C 0.331141 28 C -0.219458 31 O -1.287907 32 P 2.203182 33 O -0.969674 34 O -0.920469 35 O -0.834954 36 C 0.868992 39 C 0.369686 41 O -0.490827 42 C 0.073979 44 N 1.028638 45 C -1.468242 47 C 1.213165 48 C 1.100268 52 C 0.069247 53 O -0.828955 54 N -0.296077 56 C -0.092917 57 O -0.553336 58 C 0.905967 60 C -1.315725 63 O -0.998650 64 P 1.945071 65 O -0.912503 66 O -0.933954 67 O -1.067629 68 C 0.357926 71 C 0.759057 73 O -0.734884 74 C -0.073746 76 N -0.076053 77 C 0.595092 79 C 1.056892 81 C -0.873873 82 N 0.065935 85 N -0.312619 86 C 0.592409 87 O -0.692133 88 C 0.679151 90 C -0.013550 93 O -0.556545 Sum of Mulliken charges with hydrogens summed into heavy atoms = -2.00000 Electronic spatial extent (au): = 38640.7508 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8655 Y= -15.5855 Z= -0.6275 Tot= 15.6221 Quadrupole moment (field-independent basis, Debye-Ang): XX= -530.5363 YY= -588.8019 ZZ= -372.7443 XY= 56.8777 XZ= -34.7248 YZ= -14.2686 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1754 YY= -91.4411 ZZ= 124.6166 XY= 56.8777 XZ= -34.7248 YZ= -14.2686 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -119.7575 YYY= -154.4171 ZZZ= -54.4726 XYY= -28.8520 XXY= -195.9094 XXZ= 193.7131 XZZ= -1.4624 YZZ= -146.9872 YYZ= -122.2974 XYZ= -202.0426 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31310.7673 YYYY= -22173.2907 ZZZZ= -6277.7736 XXXY= 2220.0445 XXXZ= -921.8925 YYYX= 1105.6651 YYYZ= -434.9664 ZZZX= -88.3446 ZZZY= 102.2789 XXYY= -11659.3553 XXZZ= -6348.4245 YYZZ= -4245.9896 XXYZ= -134.0354 YYXZ= -344.4427 ZZXY= 189.5369 N-N= 1.032841257795D+04 E-N=-2.926603455506D+04 KE= 3.617716257909D+03 Exact polarizability: 528.882 -16.470 538.705 70.674 8.294 447.911 Approx polarizability: 547.210 -24.658 596.193 85.373 20.607 560.945 Merz-Kollman atomic radii used. Kosugi vdw 1.8 surface 1 1.2000 NEIGHBOR CUT 95 INTERSECT CUT 0 2 1.4000 NEIGHBOR CUT 92 INTERSECT CUT 1 3 1.5000 NEIGHBOR CUT 128 INTERSECT CUT 1 4 1.2000 NEIGHBOR CUT 78 INTERSECT CUT 2 5 1.2000 NEIGHBOR CUT 84 INTERSECT CUT 1 6 1.5000 NEIGHBOR CUT 134 INTERSECT CUT 0 7 1.2000 NEIGHBOR CUT 98 INTERSECT CUT 0 8 1.4000 NEIGHBOR CUT 111 INTERSECT CUT 2 9 1.5000 NEIGHBOR CUT 135 INTERSECT CUT 0 10 1.2000 NEIGHBOR CUT 111 INTERSECT CUT 0 11 1.5000 NEIGHBOR CUT 134 INTERSECT CUT 0 12 1.5000 NEIGHBOR CUT 126 INTERSECT CUT 0 13 1.2000 NEIGHBOR CUT 88 INTERSECT CUT 2 14 1.5000 NEIGHBOR CUT 96 INTERSECT CUT 1 15 1.5000 NEIGHBOR CUT 130 INTERSECT CUT 1 16 1.5000 NEIGHBOR CUT 126 INTERSECT CUT 1 17 1.4000 NEIGHBOR CUT 68 INTERSECT CUT 4 18 1.5000 NEIGHBOR CUT 122 INTERSECT CUT 0 19 1.2000 NEIGHBOR CUT 88 INTERSECT CUT 1 20 1.5000 NEIGHBOR CUT 132 INTERSECT CUT 0 21 1.5000 NEIGHBOR CUT 105 INTERSECT CUT 1 22 1.2000 NEIGHBOR CUT 82 INTERSECT CUT 5 23 1.2000 NEIGHBOR CUT 96 INTERSECT CUT 0 24 1.5000 NEIGHBOR CUT 124 INTERSECT CUT 2 25 1.5000 NEIGHBOR CUT 132 INTERSECT CUT 1 26 1.5000 NEIGHBOR CUT 134 INTERSECT CUT 0 27 1.2000 NEIGHBOR CUT 96 INTERSECT CUT 1 28 1.5000 NEIGHBOR CUT 132 INTERSECT CUT 0 29 1.2000 NEIGHBOR CUT 102 INTERSECT CUT 3 30 1.2000 NEIGHBOR CUT 110 INTERSECT CUT 1 31 1.4000 NEIGHBOR CUT 128 INTERSECT CUT 0 32 1.8000 NEIGHBOR CUT 142 INTERSECT CUT 0 33 1.4000 NEIGHBOR CUT 94 INTERSECT CUT 4 34 1.4000 NEIGHBOR CUT 91 INTERSECT CUT 3 35 1.4000 NEIGHBOR CUT 122 INTERSECT CUT 2 36 1.5000 NEIGHBOR CUT 130 INTERSECT CUT 1 37 1.2000 NEIGHBOR CUT 98 INTERSECT CUT 6 38 1.2000 NEIGHBOR CUT 78 INTERSECT CUT 2 39 1.5000 NEIGHBOR CUT 135 INTERSECT CUT 0 40 1.2000 NEIGHBOR CUT 81 INTERSECT CUT 1 41 1.4000 NEIGHBOR CUT 122 INTERSECT CUT 2 42 1.5000 NEIGHBOR CUT 135 INTERSECT CUT 0 43 1.2000 NEIGHBOR CUT 105 INTERSECT CUT 2 44 1.5000 NEIGHBOR CUT 135 INTERSECT CUT 0 45 1.5000 NEIGHBOR CUT 134 INTERSECT CUT 0 46 1.2000 NEIGHBOR CUT 108 INTERSECT CUT 1 47 1.5000 NEIGHBOR CUT 135 INTERSECT CUT 0 48 1.5000 NEIGHBOR CUT 123 INTERSECT CUT 0 49 1.2000 NEIGHBOR CUT 85 INTERSECT CUT 3 50 1.2000 NEIGHBOR CUT 90 INTERSECT CUT 3 51 1.2000 NEIGHBOR CUT 100 INTERSECT CUT 6 52 1.5000 NEIGHBOR CUT 135 INTERSECT CUT 0 53 1.4000 NEIGHBOR CUT 97 INTERSECT CUT 5 54 1.5000 NEIGHBOR CUT 135 INTERSECT CUT 0 55 1.2000 NEIGHBOR CUT 96 INTERSECT CUT 2 56 1.5000 NEIGHBOR CUT 135 INTERSECT CUT 0 57 1.4000 NEIGHBOR CUT 119 INTERSECT CUT 3 58 1.5000 NEIGHBOR CUT 135 INTERSECT CUT 0 59 1.2000 NEIGHBOR CUT 101 INTERSECT CUT 0 60 1.5000 NEIGHBOR CUT 133 INTERSECT CUT 0 61 1.2000 NEIGHBOR CUT 96 INTERSECT CUT 1 62 1.2000 NEIGHBOR CUT 110 INTERSECT CUT 0 63 1.4000 NEIGHBOR CUT 119 INTERSECT CUT 5 64 1.8000 NEIGHBOR CUT 129 INTERSECT CUT 1 65 1.4000 NEIGHBOR CUT 85 INTERSECT CUT 5 66 1.4000 NEIGHBOR CUT 87 INTERSECT CUT 8 67 1.4000 NEIGHBOR CUT 126 INTERSECT CUT 0 68 1.5000 NEIGHBOR CUT 130 INTERSECT CUT 1 69 1.2000 NEIGHBOR CUT 97 INTERSECT CUT 5 70 1.2000 NEIGHBOR CUT 86 INTERSECT CUT 3 71 1.5000 NEIGHBOR CUT 135 INTERSECT CUT 0 72 1.2000 NEIGHBOR CUT 86 INTERSECT CUT 2 73 1.4000 NEIGHBOR CUT 124 INTERSECT CUT 0 74 1.5000 NEIGHBOR CUT 135 INTERSECT CUT 0 75 1.2000 NEIGHBOR CUT 94 INTERSECT CUT 3 76 1.5000 NEIGHBOR CUT 132 INTERSECT CUT 0 77 1.5000 NEIGHBOR CUT 128 INTERSECT CUT 1 78 1.2000 NEIGHBOR CUT 101 INTERSECT CUT 2 79 1.5000 NEIGHBOR CUT 125 INTERSECT CUT 3 80 1.2000 NEIGHBOR CUT 86 INTERSECT CUT 5 81 1.5000 NEIGHBOR CUT 131 INTERSECT CUT 0 82 1.5000 NEIGHBOR CUT 112 INTERSECT CUT 1 83 1.2000 NEIGHBOR CUT 88 INTERSECT CUT 1 84 1.2000 NEIGHBOR CUT 99 INTERSECT CUT 4 85 1.5000 NEIGHBOR CUT 113 INTERSECT CUT 3 86 1.5000 NEIGHBOR CUT 130 INTERSECT CUT 1 87 1.4000 NEIGHBOR CUT 80 INTERSECT CUT 7 88 1.5000 NEIGHBOR CUT 135 INTERSECT CUT 0 89 1.2000 NEIGHBOR CUT 90 INTERSECT CUT 4 90 1.5000 NEIGHBOR CUT 130 INTERSECT CUT 0 91 1.2000 NEIGHBOR CUT 94 INTERSECT CUT 5 92 1.2000 NEIGHBOR CUT 80 INTERSECT CUT 6 93 1.4000 NEIGHBOR CUT 95 INTERSECT CUT 2 94 1.2000 NEIGHBOR CUT 76 INTERSECT CUT 3 TOTAL POINTS 1190 HOW MANY TIMES THE VAN DER WAALS RADIUS 1.800 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at 6.786924 1.411113 -0.200029 Atomic Center 2 is at 6.798389 2.359143 0.008209 Atomic Center 3 is at 5.925861 2.951674 -0.946818 Atomic Center 4 is at 6.286931 2.752538 -1.965358 Atomic Center 5 is at 5.899320 4.037583 -0.790554 Atomic Center 6 is at 4.529598 2.401704 -0.782155 Atomic Center 7 is at 3.841374 3.057543 -1.328858 Atomic Center 8 is at 4.414231 1.059608 -1.316396 Atomic Center 9 is at 3.788204 0.256362 -0.332348 Atomic Center 10 is at 2.701851 0.319526 -0.442215 Atomic Center 11 is at 4.143368 -1.136701 -0.573155 Atomic Center 12 is at 5.171167 -1.845861 -0.005119 Atomic Center 13 is at 5.857869 -1.391653 0.693983 Atomic Center 14 is at 5.209645 -3.090039 -0.397527 Atomic Center 15 is at 4.150776 -3.202952 -1.289539 Atomic Center 16 is at 3.685339 -4.320750 -2.031527 Atomic Center 17 is at 4.128720 -5.473205 -2.046278 Atomic Center 18 is at 2.580970 -3.993803 -2.813499 Atomic Center 19 is at 2.190504 -4.752214 -3.389827 Atomic Center 20 is at 1.994067 -2.758258 -2.869020 Atomic Center 21 is at 0.937278 -2.642524 -3.682565 Atomic Center 22 is at 0.497538 -3.480677 -4.070141 Atomic Center 23 is at 0.299239 -1.906372 -3.407333 Atomic Center 24 is at 2.410688 -1.712477 -2.174913 Atomic Center 25 is at 3.486187 -2.005628 -1.412188 Atomic Center 26 is at 4.070877 2.311934 0.674202 Atomic Center 27 is at 4.626610 2.981019 1.332685 Atomic Center 28 is at 4.246192 0.840714 0.983680 Atomic Center 29 is at 5.308005 0.638466 1.147949 Atomic Center 30 is at 3.660153 0.527188 1.840547 Atomic Center 31 is at 2.676562 2.562031 0.728002 Atomic Center 32 is at 2.128072 3.953482 1.290783 Atomic Center 33 is at 2.971894 5.058816 0.776415 Atomic Center 34 is at 1.931452 3.802635 2.753070 Atomic Center 35 is at 0.700010 4.012276 0.599662 Atomic Center 36 is at 0.589444 3.943182 -0.814023 Atomic Center 37 is at 1.552198 3.709086 -1.278466 Atomic Center 38 is at 0.258101 4.921758 -1.193006 Atomic Center 39 is at -0.431191 2.907238 -1.213729 Atomic Center 40 is at -0.651627 3.045869 -2.283215 Atomic Center 41 is at 0.098537 1.573099 -1.034308 Atomic Center 42 is at -0.882439 0.733366 -0.458126 Atomic Center 43 is at -1.424603 0.164772 -1.215939 Atomic Center 44 is at -0.163913 -0.281595 0.340548 Atomic Center 45 is at 0.541625 0.092355 1.465352 Atomic Center 46 is at 0.537502 1.155344 1.677908 Atomic Center 47 is at 1.281319 -0.751139 2.199893 Atomic Center 48 is at 2.028164 -0.325142 3.425934 Atomic Center 49 is at 1.541931 -0.697540 4.342526 Atomic Center 50 is at 3.037282 -0.748260 3.432474 Atomic Center 51 is at 2.088491 0.766715 3.491722 Atomic Center 52 is at 1.351332 -2.134227 1.780886 Atomic Center 53 is at 2.034088 -3.005225 2.325273 Atomic Center 54 is at 0.588027 -2.447808 0.668392 Atomic Center 55 is at 0.638419 -3.438050 0.337693 Atomic Center 56 is at -0.190889 -1.592169 -0.079305 Atomic Center 57 is at -0.855336 -1.976384 -1.026892 Atomic Center 58 is at -1.757396 2.957713 -0.456704 Atomic Center 59 is at -1.823852 3.821297 0.207292 Atomic Center 60 is at -1.787131 1.657796 0.338687 Atomic Center 61 is at -1.368640 1.845142 1.331364 Atomic Center 62 is at -2.798962 1.268692 0.449955 Atomic Center 63 is at -2.818405 3.030198 -1.406886 Atomic Center 64 is at -4.319647 3.303802 -0.916927 Atomic Center 65 is at -5.056776 3.889341 -2.063534 Atomic Center 66 is at -4.322548 3.995946 0.391750 Atomic Center 67 is at -4.862481 1.830628 -0.723905 Atomic Center 68 is at -4.762708 0.930138 -1.814971 Atomic Center 69 is at -3.737376 0.895789 -2.198303 Atomic Center 70 is at -5.413134 1.283502 -2.627568 Atomic Center 71 is at -5.187535 -0.456110 -1.407370 Atomic Center 72 is at -5.444799 -1.019665 -2.318643 Atomic Center 73 is at -4.102895 -1.143995 -0.747522 Atomic Center 74 is at -4.644252 -2.091155 0.142062 Atomic Center 75 is at -4.847171 -3.043605 -0.353606 Atomic Center 76 is at -3.608867 -2.400154 1.158113 Atomic Center 77 is at -3.257410 -1.468658 2.096420 Atomic Center 78 is at -3.723283 -0.495293 2.005320 Atomic Center 79 is at -2.324417 -1.734017 3.020964 Atomic Center 80 is at -2.021798 -0.981539 3.739785 Atomic Center 81 is at -1.707221 -3.017464 2.989538 Atomic Center 82 is at -0.759772 -3.326281 3.876929 Atomic Center 83 is at -0.252632 -4.224292 3.762716 Atomic Center 84 is at -0.288972 -2.587059 4.377134 Atomic Center 85 is at -2.041431 -3.941156 2.084317 Atomic Center 86 is at -2.986509 -3.667320 1.153767 Atomic Center 87 is at -3.317062 -4.502406 0.299824 Atomic Center 88 is at -6.392308 -0.535063 -0.473152 Atomic Center 89 is at -6.661204 0.466881 -0.123415 Atomic Center 90 is at -5.905670 -1.414308 0.679674 Atomic Center 91 is at -5.670772 -0.793044 1.548551 Atomic Center 92 is at -6.667587 -2.140691 0.985499 Atomic Center 93 is at -7.479118 -1.122328 -1.178803 Atomic Center 94 is at -8.264706 -1.006529 -0.624202 1190 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00110 RRMS= 0.00755: Charge= -2.00000 Dipole= 0.9035 -15.5469 -0.6551 Tot= 15.5869 1 1 H 0.358595 2 O -0.602012 3 C 0.037013 4 H 0.044764 5 H 0.096284 6 C 0.140651 7 H 0.035294 8 O -0.389240 9 C 0.229668 10 H 0.341933 11 N -0.061060 12 C 0.216716 13 H 0.154099 14 N -0.673741 15 C 0.275625 16 C 0.600713 17 O -0.603267 18 N -0.777588 19 H 0.388864 20 C 1.007643 21 N -1.038483 22 H 0.414193 23 H 0.483928 24 N -0.661163 25 C 0.114762 26 C 0.691397 27 H 0.061480 28 C -0.937137 29 H 0.202282 30 H 0.341691 31 O -0.794074 32 P 1.152863 33 O -0.786813 34 O -0.775684 35 O -0.246713 36 C -0.316303 37 H 0.174075 38 H 0.142472 39 C 0.230712 40 H 0.046822 41 O -0.280585 42 C 0.467921 43 H 0.258199 44 N -2.203163 45 C 1.476532 46 H -0.114560 47 C -0.640281 48 C -0.647851 49 H 0.163467 50 H 0.178771 51 H 0.249536 52 C 1.211441 53 O -0.627891 54 N -1.469400 55 H 0.559368 56 C 1.708017 57 O -0.694403 58 C 0.394098 59 H 0.108828 60 C -0.895562 61 H 0.329335 62 H 0.301022 63 O -0.538312 64 P 1.194291 65 O -0.797703 66 O -0.781177 67 O -0.369151 68 C -0.176732 69 H 0.136433 70 H 0.130491 71 C -0.008013 72 H 0.118156 73 O -0.270286 74 C 0.327427 75 H 0.096913 76 N -0.323302 77 C 0.263077 78 H 0.195966 79 C -0.874372 80 H 0.278630 81 C 1.158065 82 N -1.081548 83 H 0.449959 84 H 0.446904 85 N -0.868935 86 C 0.854102 87 O -0.636315 88 C 0.458665 89 H 0.037352 90 C -0.505708 91 H 0.101700 92 H 0.135792 93 O -0.695149 94 H 0.388683 Charges from ESP fit with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 O -0.243417 3 C 0.178061 4 H 0.000000 5 H 0.000000 6 C 0.175944 7 H 0.000000 8 O -0.389240 9 C 0.571601 10 H 0.000000 11 N -0.061060 12 C 0.370815 13 H 0.000000 14 N -0.673741 15 C 0.275625 16 C 0.600713 17 O -0.603267 18 N -0.388724 19 H 0.000000 20 C 1.007643 21 N -0.140361 22 H 0.000000 23 H 0.000000 24 N -0.661163 25 C 0.114762 26 C 0.752877 27 H 0.000000 28 C -0.393164 29 H 0.000000 30 H 0.000000 31 O -0.794074 32 P 1.152863 33 O -0.786813 34 O -0.775684 35 O -0.246713 36 C 0.000244 37 H 0.000000 38 H 0.000000 39 C 0.277533 40 H 0.000000 41 O -0.280585 42 C 0.726121 43 H 0.000000 44 N -2.203163 45 C 1.361972 46 H 0.000000 47 C -0.640281 48 C -0.056077 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 C 1.211441 53 O -0.627891 54 N -0.910032 55 H 0.000000 56 C 1.708017 57 O -0.694403 58 C 0.502926 59 H 0.000000 60 C -0.265205 61 H 0.000000 62 H 0.000000 63 O -0.538312 64 P 1.194291 65 O -0.797703 66 O -0.781177 67 O -0.369151 68 C 0.090192 69 H 0.000000 70 H 0.000000 71 C 0.110144 72 H 0.000000 73 O -0.270286 74 C 0.424339 75 H 0.000000 76 N -0.323302 77 C 0.459043 78 H 0.000000 79 C -0.595742 80 H 0.000000 81 C 1.158065 82 N -0.184685 83 H 0.000000 84 H 0.000000 85 N -0.868935 86 C 0.854102 87 O -0.636315 88 C 0.496017 89 H 0.000000 90 C -0.268217 91 H 0.000000 92 H 0.000000 93 O -0.306466 94 H 0.000000 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -1.127419 2 Atom -22.459096 3 Atom -14.845646 4 Atom -1.243894 5 Atom -1.239766 6 Atom -14.856545 7 Atom -1.260344 8 Atom -22.464448 9 Atom -14.802794 10 Atom -1.247124 11 Atom -18.444996 12 Atom -14.829088 13 Atom -1.196148 14 Atom -18.519552 15 Atom -14.879439 16 Atom -14.777956 17 Atom -22.505362 18 Atom -18.432654 19 Atom -1.098234 20 Atom -14.748041 21 Atom -18.457527 22 Atom -1.111428 23 Atom -1.127244 24 Atom -18.509845 25 Atom -14.820988 26 Atom -14.852262 27 Atom -1.260202 28 Atom -14.898776 29 Atom -1.235432 30 Atom -1.240997 31 Atom -22.509459 32 Atom -54.242889 33 Atom -22.614202 34 Atom -22.616736 35 Atom -22.512381 36 Atom -14.875161 37 Atom -1.272940 38 Atom -1.276936 39 Atom -14.872865 40 Atom -1.275829 41 Atom -22.485221 42 Atom -14.818471 43 Atom -1.258826 44 Atom -18.451252 45 Atom -14.844595 46 Atom -1.214747 47 Atom -14.888509 48 Atom -14.891347 49 Atom -1.239368 50 Atom -1.243227 51 Atom -1.245093 52 Atom -14.783436 53 Atom -22.502551 54 Atom -18.456273 55 Atom -1.124354 56 Atom -14.748731 57 Atom -22.503455 58 Atom -14.875153 59 Atom -1.291972 60 Atom -14.923005 61 Atom -1.263407 62 Atom -1.264803 63 Atom -22.518278 64 Atom -54.249298 65 Atom -22.625583 66 Atom -22.617247 67 Atom -22.508135 68 Atom -14.865045 69 Atom -1.264579 70 Atom -1.269795 71 Atom -14.844664 72 Atom -1.247778 73 Atom -22.462945 74 Atom -14.794866 75 Atom -1.237754 76 Atom -18.442774 77 Atom -14.822282 78 Atom -1.187088 79 Atom -14.879242 80 Atom -1.200583 81 Atom -14.786777 82 Atom -18.459526 83 Atom -1.124705 84 Atom -1.122710 85 Atom -18.527490 86 Atom -14.769941 87 Atom -22.525887 88 Atom -14.833054 89 Atom -1.244244 90 Atom -14.879463 91 Atom -1.223074 92 Atom -1.220745 93 Atom -22.447204 94 Atom -1.115321 ----------------------------------------------------------------- Test job not archived. 1\1\GINC-XEON256B\SP\RwB97XD\Aug-CC-pVDZ\C29H36N10O17P2(2-)\NAKA\02-Fe b-2023\0\\#wB97XD/aug-cc-pVDZ pop=MK iop(2/11=1,6/20=8) Density=HF scf =XQC Int=(ultrafine,Acc2E=12) polar\\small type 2H GTC 5' pGpApC 3' 5' pCpTpG 3' optH b631s 2.88328\\-2,1\H,0,-1.233873,11.776555,-3.2857\O, 0,-1.808,11.229,-3.845\C,0,-1.86,9.968,-3.188\H,0,-0.850037,9.544044,- 3.100323\H,0,-2.479999,9.277869,-3.774208\C,0,-2.47,10.125,-1.816\H,0, -2.744314,9.127568,-1.451938\O,0,-1.539,10.721,-0.879\C,0,-2.209,11.78 1,-0.221\H,0,-2.737222,11.394827,0.655399\N,0,-1.214,12.72,0.282\C,0,- 0.75,13.854,-0.335\H,0,-1.090604,14.14758,-1.317043\N,0,0.117,14.509,0 .388\C,0,0.242,13.752,1.546\C,0,1.033,13.965,2.706\O,0,1.804,14.898,2. 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EINSTEIN Job cpu time: 27 days 2 hours 31 minutes 16.5 seconds. File lengths (MBytes): RWF= 1423 Int= 0 D2E= 0 Chk= 118 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 2 18:29:11 2023.