Entering Gaussian System, Link 0=g09 Initial command: /usr/local/G09P_new/g09/l1.exe /scr/20DNA/smallGACGTC_wB97XDaD_iop8/Gau-18148.inp -scrdir=/scr/20DNA/smallGACGTC_wB97XDaD_iop8/ Entering Link 1 = /usr/local/G09P_new/g09/l1.exe PID= 18149. 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 29-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) Int=(ultrafine,Acc2E=12) Density=HF scf=XQC 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 GAC 5' pGpApC 3' 5' pCpTpG 3' optH b631s 2.88328 -------------------------------------------------------------- Charge = -2 Multiplicity = 1 Symbolic Z-Matrix: 1 -0.87628 23.30033 7.06766 8 -0.171 23.942 7.244 6 -0.254 24.161 8.648 1 -1.27528 24.4698 8.90988 1 0.43085 24.97143 8.94051 6 0.09 22.896 9.392 1 0.0128 23.08601 10.47137 8 -0.852 21.861 9.034 6 -0.193 20.777 8.397 1 -0.13866 19.91681 9.07148 7 -1.039 20.345 7.285 6 -1.247 20.993 6.091 1 -0.78937 21.94797 5.8627 7 -2.091 20.371 5.309 6 -2.452 19.238 6.023 6 -3.336 18.183 5.686 8 -4.017 18.041 4.66 7 -3.394 17.229 6.692 1 -3.95484 16.39409 6.47452 6 -2.697 17.279 7.874 7 -2.873 16.25 8.707 1 -3.26638 15.37966 8.34245 1 -2.10704 16.13472 9.35825 7 -1.883 18.266 8.209 6 -1.805 19.202 7.242 6 1.469 22.329 9.08 1 2.17014 23.08817 8.72173 6 1.186 21.288 8.01 1 1.15501 21.77601 7.03382 1 1.93909 20.50218 7.99733 8 1.981 21.755 10.284 15 3.432 21.077 10.301 8 3.947 21.207 11.685 8 4.259 21.541 9.159 8 3.114 19.542 10.046 6 2.453 18.773 11.039 1 1.4436 19.17107 11.21799 1 3.01577 18.83055 11.97966 6 2.349 17.334 10.597 1 1.96385 16.74002 11.43678 8 1.432 17.217 9.482 6 2.071 16.47 8.458 1 1.87578 15.40013 8.58836 7 1.456 16.82 7.18 6 1.68 17.901 6.37 1 2.39805 18.66559 6.63159 7 0.934 17.914 5.291 6 0.168 16.762 5.402 6 -0.823 16.203 4.583 7 -1.237 16.761 3.448 1 -2.05928 16.38516 2.97528 1 -0.93333 17.70002 3.23601 7 -1.384 15.038 4.976 6 -0.971 14.488 6.127 1 -1.46698 13.55389 6.38461 7 -0.051 14.923 6.986 6 0.487 16.076 6.556 6 3.667 16.715 10.12 1 4.53659 17.24299 10.51689 6 3.544 16.783 8.61 1 3.75878 17.80297 8.27843 1 4.20258 16.06988 8.11814 8 3.692 15.339 10.497 15 4.978 14.727 11.243 8 5.12 15.413 12.551 8 6.119 14.707 10.296 8 4.547 13.223 11.529 6 3.323 12.931 12.19 1 2.63975 13.78355 12.12891 1 3.51923 12.72655 13.2547 6 2.665 11.733 11.55 1 1.76758 11.4616 12.12377 8 2.271 12.071 10.202 6 2.937 11.243 9.263 1 2.24311 10.50119 8.86482 7 3.283 12.097 8.122 6 4.4 12.887 8.139 1 5.02191 12.89521 9.02581 6 4.647 13.751 7.148 1 5.50725 14.40635 7.20726 6 3.709 13.804 6.075 7 3.858 14.697 5.095 1 3.11523 14.8117 4.3847 1 4.52158 15.44841 5.20515 7 2.653 12.991 6.021 6 2.418 12.125 7.027 8 1.455 11.35 7.008 6 3.568 10.51 11.425 1 4.37524 10.52769 12.17241 6 4.104 10.614 10.007 1 4.98296 11.25787 10.01268 1 4.39064 9.6405 9.5853 8 2.77 9.34 11.597 1 3.20449 8.62255 11.11229 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.876283 23.300329 7.067661 2 8 0 -0.171000 23.942000 7.244000 3 6 0 -0.254000 24.161000 8.648000 4 1 0 -1.275280 24.469795 8.909881 5 1 0 0.430848 24.971433 8.940509 6 6 0 0.090000 22.896000 9.392000 7 1 0 0.012799 23.086009 10.471367 8 8 0 -0.852000 21.861000 9.034000 9 6 0 -0.193000 20.777000 8.397000 10 1 0 -0.138661 19.916807 9.071476 11 7 0 -1.039000 20.345000 7.285000 12 6 0 -1.247000 20.993000 6.091000 13 1 0 -0.789369 21.947974 5.862700 14 7 0 -2.091000 20.371000 5.309000 15 6 0 -2.452000 19.238000 6.023000 16 6 0 -3.336000 18.183000 5.686000 17 8 0 -4.017000 18.041000 4.660000 18 7 0 -3.394000 17.229000 6.692000 19 1 0 -3.954837 16.394085 6.474522 20 6 0 -2.697000 17.279000 7.874000 21 7 0 -2.873000 16.250000 8.707000 22 1 0 -3.266381 15.379656 8.342448 23 1 0 -2.107041 16.134720 9.358249 24 7 0 -1.883000 18.266000 8.209000 25 6 0 -1.805000 19.202000 7.242000 26 6 0 1.469000 22.329000 9.080000 27 1 0 2.170136 23.088174 8.721731 28 6 0 1.186000 21.288000 8.010000 29 1 0 1.155005 21.776007 7.033819 30 1 0 1.939089 20.502184 7.997331 31 8 0 1.981000 21.755000 10.284000 32 15 0 3.432000 21.077000 10.301000 33 8 0 3.947000 21.207000 11.685000 34 8 0 4.259000 21.541000 9.159000 35 8 0 3.114000 19.542000 10.046000 36 6 0 2.453000 18.773000 11.039000 37 1 0 1.443599 19.171072 11.217986 38 1 0 3.015765 18.830552 11.979661 39 6 0 2.349000 17.334000 10.597000 40 1 0 1.963848 16.740016 11.436783 41 8 0 1.432000 17.217000 9.482000 42 6 0 2.071000 16.470000 8.458000 43 1 0 1.875776 15.400128 8.588364 44 7 0 1.456000 16.820000 7.180000 45 6 0 1.680000 17.901000 6.370000 46 1 0 2.398047 18.665589 6.631591 47 7 0 0.934000 17.914000 5.291000 48 6 0 0.168000 16.762000 5.402000 49 6 0 -0.823000 16.203000 4.583000 50 7 0 -1.237000 16.761000 3.448000 51 1 0 -2.059277 16.385159 2.975276 52 1 0 -0.933332 17.700021 3.236012 53 7 0 -1.384000 15.038000 4.976000 54 6 0 -0.971000 14.488000 6.127000 55 1 0 -1.466981 13.553887 6.384606 56 7 0 -0.051000 14.923000 6.986000 57 6 0 0.487000 16.076000 6.556000 58 6 0 3.667000 16.715000 10.120000 59 1 0 4.536588 17.242985 10.516895 60 6 0 3.544000 16.783000 8.610000 61 1 0 3.758781 17.802967 8.278435 62 1 0 4.202578 16.069882 8.118137 63 8 0 3.692000 15.339000 10.497000 64 15 0 4.978000 14.727000 11.243000 65 8 0 5.120000 15.413000 12.551000 66 8 0 6.119000 14.707000 10.296000 67 8 0 4.547000 13.223000 11.529000 68 6 0 3.323000 12.931000 12.190000 69 1 0 2.639745 13.783548 12.128913 70 1 0 3.519232 12.726554 13.254701 71 6 0 2.665000 11.733000 11.550000 72 1 0 1.767581 11.461604 12.123770 73 8 0 2.271000 12.071000 10.202000 74 6 0 2.937000 11.243000 9.263000 75 1 0 2.243107 10.501188 8.864823 76 7 0 3.283000 12.097000 8.122000 77 6 0 4.400000 12.887000 8.139000 78 1 0 5.021911 12.895214 9.025805 79 6 0 4.647000 13.751000 7.148000 80 1 0 5.507252 14.406354 7.207256 81 6 0 3.709000 13.804000 6.075000 82 7 0 3.858000 14.697000 5.095000 83 1 0 3.115232 14.811703 4.384698 84 1 0 4.521581 15.448408 5.205151 85 7 0 2.653000 12.991000 6.021000 86 6 0 2.418000 12.125000 7.027000 87 8 0 1.455000 11.350000 7.008000 88 6 0 3.568000 10.510000 11.425000 89 1 0 4.375236 10.527690 12.172408 90 6 0 4.104000 10.614000 10.007000 91 1 0 4.982964 11.257867 10.012684 92 1 0 4.390639 9.640504 9.585304 93 8 0 2.770000 9.340000 11.597000 94 1 0 3.204494 8.622551 11.112288 --------------------------------------------------------------------- Stoichiometry C29H35N13O15P2(2-) Framework group C1[X(C29H35N13O15P2)] 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 -7.000402 -0.664575 0.227270 2 8 0 -7.225858 -1.498470 0.667781 3 6 0 -7.124834 -2.468622 -0.368880 4 1 0 -7.763271 -2.170499 -1.211774 5 1 0 -7.479744 -3.444127 -0.003082 6 6 0 -5.697193 -2.578324 -0.839945 7 1 0 -5.644134 -3.326115 -1.643120 8 8 0 -5.268595 -1.302322 -1.364231 9 6 0 -4.190009 -0.780389 -0.603084 10 1 0 -3.255246 -0.857708 -1.167036 11 7 0 -4.426066 0.653503 -0.438423 12 6 0 -5.360594 1.260761 0.365753 13 1 0 -6.059315 0.695602 0.970655 14 7 0 -5.352098 2.565093 0.268857 15 6 0 -4.343226 2.836567 -0.643440 16 6 0 -3.867832 4.073297 -1.145984 17 8 0 -4.268862 5.218310 -0.891582 18 7 0 -2.820528 3.889570 -2.037564 19 1 0 -2.374555 4.752955 -2.376078 20 6 0 -2.295656 2.675296 -2.405642 21 7 0 -1.272526 2.710082 -3.263372 22 1 0 -0.759528 3.585728 -3.386748 23 1 0 -0.697718 1.878075 -3.225066 24 7 0 -2.741269 1.513175 -1.958548 25 6 0 -3.755281 1.667694 -1.083805 26 6 0 -4.693821 -2.938909 0.248034 27 1 0 -5.148943 -3.474614 1.085995 28 6 0 -4.149585 -1.589000 0.684179 29 1 0 -4.818603 -1.156577 1.430815 30 1 0 -3.147181 -1.669561 1.100719 31 8 0 -3.694222 -3.768983 -0.346117 32 15 0 -2.486426 -4.336846 0.539396 33 8 0 -2.060947 -5.611168 -0.087223 34 8 0 -2.812889 -4.298909 1.986936 35 8 0 -1.333272 -3.271564 0.299012 36 6 0 -0.704424 -3.170796 -0.969344 37 1 0 -1.435534 -2.866707 -1.732493 38 1 0 -0.298905 -4.150171 -1.254368 39 6 0 0.410705 -2.155617 -0.916429 40 1 0 0.966088 -2.200558 -1.862962 41 8 0 -0.132124 -0.822480 -0.755540 42 6 0 0.552116 -0.190685 0.315701 43 1 0 1.438901 0.334329 -0.055384 44 7 0 -0.311560 0.852830 0.862646 45 6 0 -1.354770 0.750252 1.743571 46 1 0 -1.662756 -0.203769 2.148053 47 7 0 -1.931408 1.897421 2.012673 48 6 0 -1.216759 2.814972 1.255338 49 6 0 -1.333875 4.202546 1.093332 50 7 0 -2.262180 4.936120 1.702515 51 1 0 -2.388210 5.911507 1.431220 52 1 0 -3.007741 4.459892 2.188579 53 7 0 -0.455886 4.818698 0.271209 54 6 0 0.468720 4.071562 -0.349083 55 1 0 1.139889 4.630899 -0.998390 56 7 0 0.674120 2.757532 -0.280962 57 6 0 -0.211643 2.184910 0.550471 58 6 0 1.395531 -2.347684 0.241605 59 1 0 1.390280 -3.371950 0.620194 60 6 0 0.931553 -1.317077 1.252756 61 1 0 0.049751 -1.699114 1.775126 62 1 0 1.718591 -1.060911 1.959255 63 8 0 2.700867 -1.974871 -0.197984 64 15 0 3.951781 -2.951424 0.059728 65 8 0 3.715280 -4.208911 -0.691548 66 8 0 4.227176 -3.006056 1.515840 67 8 0 5.156668 -2.186806 -0.642540 68 6 0 5.053253 -1.751384 -1.991641 69 1 0 4.004416 -1.695166 -2.298540 70 1 0 5.563633 -2.471509 -2.651055 71 6 0 5.678175 -0.385815 -2.141516 72 1 0 5.673430 -0.098481 -3.202480 73 8 0 4.901460 0.576632 -1.395195 74 6 0 5.687928 1.173971 -0.377592 75 1 0 5.954177 2.192410 -0.664319 76 7 0 4.817711 1.319607 0.793913 77 6 0 4.597809 0.274909 1.649674 78 1 0 5.058851 -0.681906 1.437046 79 6 0 3.712292 0.377078 2.647174 80 1 0 3.512552 -0.479350 3.279367 81 6 0 3.021363 1.616915 2.786468 82 7 0 2.071836 1.757231 3.713162 83 1 0 1.493478 2.614259 3.733052 84 1 0 1.717169 0.941037 4.187636 85 7 0 3.278405 2.659887 1.995797 86 6 0 4.174217 2.541632 0.995421 87 8 0 4.445154 3.488451 0.248103 88 6 0 7.100701 -0.281075 -1.600951 89 1 0 7.598682 -1.262067 -1.585724 90 6 0 6.903322 0.277867 -0.201858 91 1 0 6.708999 -0.549413 0.480065 92 1 0 7.778947 0.831036 0.165524 93 8 0 7.831950 0.624026 -2.426393 94 1 0 8.530375 1.011773 -1.878379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0599628 0.0332538 0.0249535 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 1680 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. 1680 basis functions, 2998 primitive gaussians, 1798 cartesian basis functions 226 alpha electrons 226 beta electrons nuclear repulsion energy 10361.0910566798 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Nuclear repulsion after empirical dispersion term = 10360.9819967340 Hartrees. One-electron integrals computed using PRISM. NBasis= 1680 RedAO= T NBF= 1680 NBsUse= 1674 1.00D-06 NBFU= 1674 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) (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) (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 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 SCF Done: E(RwB97XD) = -3648.83653174 A.U. after 32 cycles Convg = 0.4233D-08 -V/T = 2.0050 QCSCF skips out because SCF is already converged. Range of M.O.s used for correlation: 1 1674 NBasis= 1680 NAE= 226 NBE= 226 NFC= 0 NFV= 0 NROrb= 1674 NOA= 226 NOB= 226 NVA= 1448 NVB= 1448 **** Warning!!: The largest alpha MO coefficient is 0.89874732D+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= 1.09D-11 3.33D-08 XBig12= 2.71D+02 3.13D+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= 1.09D-11 3.33D-08 XBig12= 6.89D+01 1.04D+00. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 2 Test12= 1.09D-11 3.33D-08 XBig12= 1.81D+01 6.55D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 3 Test12= 1.09D-11 3.33D-08 XBig12= 3.57D+00 2.82D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 4 Test12= 1.09D-11 3.33D-08 XBig12= 9.36D-01 1.17D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 5 Test12= 1.09D-11 3.33D-08 XBig12= 2.03D-01 7.06D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 6 Test12= 1.09D-11 3.33D-08 XBig12= 6.79D-02 4.92D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 7 Test12= 1.09D-11 3.33D-08 XBig12= 1.36D-02 1.85D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.09D-11 3.33D-08 XBig12= 3.12D-03 7.21D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.09D-11 3.33D-08 XBig12= 7.61D-04 3.76D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 10 Test12= 1.09D-11 3.33D-08 XBig12= 2.00D-04 1.10D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 11 Test12= 1.09D-11 3.33D-08 XBig12= 3.94D-05 5.99D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 12 Test12= 1.09D-11 3.33D-08 XBig12= 1.01D-05 3.93D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 13 Test12= 1.09D-11 3.33D-08 XBig12= 2.24D-06 1.44D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 14 Test12= 1.09D-11 3.33D-08 XBig12= 6.14D-07 8.52D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 15 Test12= 1.09D-11 3.33D-08 XBig12= 1.36D-07 5.21D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 16 Test12= 1.09D-11 3.33D-08 XBig12= 3.84D-08 2.21D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 17 Test12= 1.09D-11 3.33D-08 XBig12= 7.19D-09 1.17D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 18 Test12= 1.09D-11 3.33D-08 XBig12= 1.61D-09 7.13D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 19 Test12= 1.09D-11 3.33D-08 XBig12= 3.71D-10 2.28D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 20 Test12= 1.09D-11 3.33D-08 XBig12= 7.98D-11 1.93D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 21 Test12= 1.09D-11 3.33D-08 XBig12= 1.56D-11 7.17D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 22 Test12= 1.09D-11 3.33D-08 XBig12= 3.52D-12 3.64D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 23 Test12= 1.09D-11 3.33D-08 XBig12= 8.60D-13 1.48D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 24 Test12= 1.09D-11 3.33D-08 XBig12= 1.87D-13 4.49D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 74 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 517.51 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.15179 -77.14010 -19.15749 -19.14991 -19.14399 Alpha occ. eigenvalues -- -19.13158 -19.11677 -19.10747 -19.10117 -19.09513 Alpha occ. eigenvalues -- -19.08659 -19.08238 -19.06393 -18.99873 -18.98930 Alpha occ. eigenvalues -- -18.98455 -18.97658 -14.38246 -14.37243 -14.36383 Alpha occ. eigenvalues -- -14.35965 -14.35601 -14.34463 -14.33751 -14.31534 Alpha occ. eigenvalues -- -14.31009 -14.30638 -14.30138 -14.30114 -14.28054 Alpha occ. eigenvalues -- -10.30291 -10.27479 -10.26119 -10.25095 -10.24893 Alpha occ. eigenvalues -- -10.24677 -10.24259 -10.23630 -10.23048 -10.22661 Alpha occ. eigenvalues -- -10.22408 -10.22407 -10.22103 -10.21948 -10.21594 Alpha occ. eigenvalues -- -10.20829 -10.20631 -10.20549 -10.19718 -10.19232 Alpha occ. eigenvalues -- -10.18097 -10.17848 -10.17747 -10.17640 -10.17255 Alpha occ. eigenvalues -- -10.16369 -10.15207 -10.14491 -10.13160 -6.56455 Alpha occ. eigenvalues -- -6.55317 -4.71414 -4.71301 -4.71021 -4.70270 Alpha occ. eigenvalues -- -4.70137 -4.69913 -1.03565 -1.02892 -1.02605 Alpha occ. eigenvalues -- -1.01397 -1.00833 -1.00407 -1.00075 -0.99410 Alpha occ. eigenvalues -- -0.98912 -0.98742 -0.98347 -0.97979 -0.94985 Alpha occ. eigenvalues -- -0.94629 -0.94237 -0.93353 -0.90609 -0.90389 Alpha occ. eigenvalues -- -0.89369 -0.88243 -0.85823 -0.85438 -0.85296 Alpha occ. eigenvalues -- -0.84803 -0.83538 -0.82080 -0.81175 -0.80373 Alpha occ. eigenvalues -- -0.75554 -0.74910 -0.73943 -0.73747 -0.72918 Alpha occ. eigenvalues -- -0.72453 -0.72123 -0.72004 -0.70441 -0.65129 Alpha occ. eigenvalues -- -0.64113 -0.64080 -0.62856 -0.62661 -0.61988 Alpha occ. eigenvalues -- -0.61788 -0.60358 -0.59681 -0.58627 -0.57243 Alpha occ. eigenvalues -- -0.57117 -0.56746 -0.55066 -0.54546 -0.53764 Alpha occ. eigenvalues -- -0.52149 -0.52066 -0.51911 -0.51022 -0.50769 Alpha occ. eigenvalues -- -0.50487 -0.49220 -0.49126 -0.48693 -0.48059 Alpha occ. eigenvalues -- -0.47908 -0.47712 -0.47029 -0.46509 -0.45991 Alpha occ. eigenvalues -- -0.45308 -0.44868 -0.44801 -0.44646 -0.44326 Alpha occ. eigenvalues -- -0.44263 -0.43341 -0.43283 -0.42711 -0.42662 Alpha occ. eigenvalues -- -0.41855 -0.41025 -0.40865 -0.40666 -0.40258 Alpha occ. eigenvalues -- -0.39753 -0.39668 -0.39481 -0.38820 -0.38630 Alpha occ. eigenvalues -- -0.38282 -0.37398 -0.37328 -0.37231 -0.36991 Alpha occ. eigenvalues -- -0.36852 -0.36522 -0.36387 -0.36249 -0.35701 Alpha occ. eigenvalues -- -0.35407 -0.34464 -0.34352 -0.34234 -0.33900 Alpha occ. eigenvalues -- -0.33274 -0.33153 -0.32606 -0.32411 -0.31984 Alpha occ. eigenvalues -- -0.31838 -0.30633 -0.30211 -0.30063 -0.29837 Alpha occ. eigenvalues -- -0.29433 -0.29273 -0.28970 -0.28421 -0.27659 Alpha occ. eigenvalues -- -0.27434 -0.27160 -0.26849 -0.26811 -0.26437 Alpha occ. eigenvalues -- -0.25860 -0.25370 -0.25015 -0.24454 -0.24369 Alpha occ. eigenvalues -- -0.24216 -0.24148 -0.23053 -0.22944 -0.22831 Alpha occ. eigenvalues -- -0.22327 -0.22231 -0.21852 -0.21385 -0.20955 Alpha occ. eigenvalues -- -0.20781 -0.20694 -0.20537 -0.20041 -0.19932 Alpha occ. eigenvalues -- -0.19628 -0.19183 -0.18993 -0.18412 -0.18280 Alpha occ. eigenvalues -- -0.17792 -0.17029 -0.16486 -0.15740 -0.15575 Alpha occ. eigenvalues -- -0.15429 -0.15058 -0.13550 -0.13090 -0.12135 Alpha occ. eigenvalues -- -0.11858 Alpha virt. eigenvalues -- 0.13835 0.14294 0.14775 0.15285 0.15752 Alpha virt. eigenvalues -- 0.15989 0.16496 0.16742 0.16764 0.16994 Alpha virt. eigenvalues -- 0.17282 0.17432 0.17748 0.17835 0.18206 Alpha virt. eigenvalues -- 0.18337 0.18522 0.18929 0.18977 0.19181 Alpha virt. eigenvalues -- 0.19241 0.19398 0.19979 0.20284 0.20360 Alpha virt. eigenvalues -- 0.20644 0.20868 0.21141 0.21330 0.21642 Alpha virt. eigenvalues -- 0.21895 0.22218 0.22379 0.22567 0.22754 Alpha virt. eigenvalues -- 0.23136 0.23175 0.23295 0.23368 0.23589 Alpha virt. eigenvalues -- 0.23677 0.24005 0.24264 0.24315 0.24421 Alpha virt. eigenvalues -- 0.24754 0.24839 0.25053 0.25181 0.25368 Alpha virt. eigenvalues -- 0.25456 0.25573 0.25788 0.25832 0.26179 Alpha virt. eigenvalues -- 0.26329 0.26438 0.26616 0.26819 0.27000 Alpha virt. eigenvalues -- 0.27136 0.27217 0.27294 0.27475 0.27565 Alpha virt. eigenvalues -- 0.27691 0.27976 0.28099 0.28321 0.28540 Alpha virt. eigenvalues -- 0.28690 0.28732 0.29020 0.29308 0.29380 Alpha virt. eigenvalues -- 0.29595 0.29668 0.29708 0.29847 0.30073 Alpha virt. eigenvalues -- 0.30159 0.30538 0.30578 0.30663 0.30828 Alpha virt. eigenvalues -- 0.30973 0.31008 0.31151 0.31355 0.31430 Alpha virt. eigenvalues -- 0.31585 0.31785 0.31978 0.32198 0.32320 Alpha virt. eigenvalues -- 0.32507 0.32634 0.32814 0.32952 0.33006 Alpha virt. eigenvalues -- 0.33104 0.33244 0.33408 0.33608 0.33742 Alpha virt. eigenvalues -- 0.33870 0.33893 0.34213 0.34264 0.34477 Alpha virt. eigenvalues -- 0.34668 0.34869 0.34977 0.35153 0.35183 Alpha virt. eigenvalues -- 0.35385 0.35583 0.35671 0.35912 0.36068 Alpha virt. eigenvalues -- 0.36197 0.36272 0.36379 0.36431 0.36646 Alpha virt. eigenvalues -- 0.36856 0.37033 0.37160 0.37255 0.37384 Alpha virt. eigenvalues -- 0.37570 0.37678 0.37697 0.37839 0.38002 Alpha virt. eigenvalues -- 0.38169 0.38254 0.38317 0.38437 0.38697 Alpha virt. eigenvalues -- 0.38785 0.39007 0.39070 0.39232 0.39296 Alpha virt. eigenvalues -- 0.39508 0.39552 0.39690 0.39782 0.39962 Alpha virt. eigenvalues -- 0.40100 0.40161 0.40277 0.40412 0.40577 Alpha virt. eigenvalues -- 0.40612 0.40860 0.41003 0.41120 0.41208 Alpha virt. eigenvalues -- 0.41263 0.41480 0.41612 0.41691 0.41880 Alpha virt. eigenvalues -- 0.41919 0.42009 0.42192 0.42225 0.42373 Alpha virt. eigenvalues -- 0.42574 0.42656 0.42744 0.42867 0.42952 Alpha virt. eigenvalues -- 0.43027 0.43317 0.43453 0.43548 0.43755 Alpha virt. eigenvalues -- 0.43891 0.44132 0.44192 0.44304 0.44381 Alpha virt. eigenvalues -- 0.44489 0.44573 0.44749 0.44796 0.45074 Alpha virt. eigenvalues -- 0.45164 0.45351 0.45424 0.45584 0.45680 Alpha virt. eigenvalues -- 0.45763 0.45949 0.46165 0.46283 0.46448 Alpha virt. eigenvalues -- 0.46525 0.46760 0.46866 0.46947 0.47153 Alpha virt. eigenvalues -- 0.47284 0.47299 0.47374 0.47543 0.47694 Alpha virt. eigenvalues -- 0.47730 0.47946 0.48131 0.48156 0.48322 Alpha virt. eigenvalues -- 0.48376 0.48432 0.48511 0.48690 0.48757 Alpha virt. eigenvalues -- 0.49031 0.49098 0.49220 0.49353 0.49457 Alpha virt. eigenvalues -- 0.49565 0.49684 0.49775 0.49887 0.49984 Alpha virt. eigenvalues -- 0.50091 0.50222 0.50280 0.50435 0.50498 Alpha virt. eigenvalues -- 0.50605 0.50728 0.50979 0.51190 0.51327 Alpha virt. eigenvalues -- 0.51436 0.51536 0.51575 0.51634 0.51787 Alpha virt. eigenvalues -- 0.51943 0.52016 0.52221 0.52325 0.52564 Alpha virt. eigenvalues -- 0.52629 0.52654 0.52845 0.52861 0.52944 Alpha virt. eigenvalues -- 0.53175 0.53397 0.53525 0.53652 0.53717 Alpha virt. eigenvalues -- 0.54014 0.54036 0.54119 0.54297 0.54441 Alpha virt. eigenvalues -- 0.54505 0.54683 0.54779 0.55147 0.55157 Alpha virt. eigenvalues -- 0.55346 0.55455 0.55562 0.55595 0.55674 Alpha virt. eigenvalues -- 0.55896 0.56032 0.56176 0.56439 0.56627 Alpha virt. eigenvalues -- 0.56660 0.56731 0.56832 0.56898 0.57141 Alpha virt. eigenvalues -- 0.57249 0.57446 0.57496 0.57644 0.57796 Alpha virt. eigenvalues -- 0.57872 0.57951 0.58008 0.58270 0.58388 Alpha virt. eigenvalues -- 0.58657 0.58744 0.58922 0.59057 0.59200 Alpha virt. eigenvalues -- 0.59267 0.59369 0.59458 0.59634 0.59668 Alpha virt. eigenvalues -- 0.59944 0.60048 0.60208 0.60303 0.60473 Alpha virt. eigenvalues -- 0.60548 0.60760 0.60899 0.61013 0.61110 Alpha virt. eigenvalues -- 0.61128 0.61338 0.61589 0.61632 0.61850 Alpha virt. eigenvalues -- 0.62102 0.62229 0.62302 0.62395 0.62581 Alpha virt. eigenvalues -- 0.62873 0.62984 0.63088 0.63240 0.63429 Alpha virt. eigenvalues -- 0.63612 0.63691 0.63866 0.64048 0.64090 Alpha virt. eigenvalues -- 0.64351 0.64464 0.64561 0.64772 0.64917 Alpha virt. eigenvalues -- 0.65039 0.65154 0.65207 0.65424 0.65535 Alpha virt. eigenvalues -- 0.65588 0.66013 0.66101 0.66223 0.66371 Alpha virt. eigenvalues -- 0.66578 0.66765 0.66890 0.67191 0.67435 Alpha virt. eigenvalues -- 0.67583 0.67648 0.67799 0.67863 0.68233 Alpha virt. eigenvalues -- 0.68453 0.68665 0.68738 0.68898 0.68991 Alpha virt. eigenvalues -- 0.69177 0.69330 0.69768 0.69955 0.70007 Alpha virt. eigenvalues -- 0.70092 0.70245 0.70442 0.70665 0.70708 Alpha virt. eigenvalues -- 0.70994 0.71260 0.71480 0.71599 0.71692 Alpha virt. eigenvalues -- 0.71839 0.72100 0.72396 0.72467 0.72750 Alpha virt. eigenvalues -- 0.72971 0.73148 0.73260 0.73365 0.73524 Alpha virt. eigenvalues -- 0.73603 0.73731 0.73858 0.74043 0.74146 Alpha virt. eigenvalues -- 0.74187 0.74692 0.74850 0.74990 0.75161 Alpha virt. eigenvalues -- 0.75254 0.75471 0.75556 0.75747 0.75922 Alpha virt. eigenvalues -- 0.76170 0.76235 0.76401 0.76601 0.76824 Alpha virt. eigenvalues -- 0.76981 0.77022 0.77163 0.77415 0.77631 Alpha virt. eigenvalues -- 0.77735 0.77884 0.78051 0.78211 0.78275 Alpha virt. eigenvalues -- 0.78606 0.78671 0.78824 0.78918 0.79147 Alpha virt. eigenvalues -- 0.79394 0.79631 0.79761 0.79809 0.79900 Alpha virt. eigenvalues -- 0.80314 0.80454 0.80590 0.80751 0.80938 Alpha virt. eigenvalues -- 0.80977 0.81089 0.81230 0.81474 0.81543 Alpha virt. eigenvalues -- 0.81611 0.81699 0.81902 0.82133 0.82252 Alpha virt. eigenvalues -- 0.82394 0.82639 0.82798 0.82922 0.83097 Alpha virt. eigenvalues -- 0.83215 0.83437 0.83534 0.83668 0.84046 Alpha virt. eigenvalues -- 0.84191 0.84305 0.84483 0.84725 0.84845 Alpha virt. eigenvalues -- 0.84934 0.85202 0.85341 0.85541 0.85663 Alpha virt. eigenvalues -- 0.85775 0.85847 0.86053 0.86258 0.86407 Alpha virt. eigenvalues -- 0.86456 0.86665 0.86800 0.86953 0.87036 Alpha virt. eigenvalues -- 0.87427 0.87455 0.87553 0.87700 0.87862 Alpha virt. eigenvalues -- 0.88120 0.88241 0.88297 0.88513 0.88559 Alpha virt. eigenvalues -- 0.88759 0.88826 0.88938 0.89200 0.89537 Alpha virt. eigenvalues -- 0.89768 0.89960 0.89973 0.90041 0.90129 Alpha virt. eigenvalues -- 0.90371 0.90569 0.90763 0.90854 0.91044 Alpha virt. eigenvalues -- 0.91091 0.91213 0.91552 0.91650 0.91750 Alpha virt. eigenvalues -- 0.92111 0.92259 0.92329 0.92455 0.92533 Alpha virt. eigenvalues -- 0.92763 0.92947 0.93120 0.93123 0.93245 Alpha virt. eigenvalues -- 0.93360 0.93648 0.93778 0.93956 0.94319 Alpha virt. eigenvalues -- 0.94515 0.94662 0.94698 0.95106 0.95166 Alpha virt. eigenvalues -- 0.95325 0.95436 0.95812 0.95948 0.96064 Alpha virt. eigenvalues -- 0.96280 0.96328 0.96784 0.96979 0.97153 Alpha virt. eigenvalues -- 0.97181 0.97352 0.97485 0.97532 0.97631 Alpha virt. eigenvalues -- 0.98081 0.98248 0.98283 0.98536 0.98607 Alpha virt. eigenvalues -- 0.98955 0.98995 0.99289 0.99362 0.99524 Alpha virt. eigenvalues -- 0.99977 1.00027 1.00132 1.00240 1.00447 Alpha virt. eigenvalues -- 1.00635 1.00712 1.01049 1.01247 1.01365 Alpha virt. eigenvalues -- 1.01516 1.01665 1.01839 1.02005 1.02121 Alpha virt. eigenvalues -- 1.02679 1.02812 1.02896 1.03179 1.03303 Alpha virt. eigenvalues -- 1.03479 1.03687 1.03768 1.04064 1.04163 Alpha virt. eigenvalues -- 1.04486 1.04587 1.04676 1.04911 1.05196 Alpha virt. eigenvalues -- 1.05289 1.05576 1.05752 1.05890 1.06259 Alpha virt. eigenvalues -- 1.06352 1.06445 1.06523 1.06768 1.06887 Alpha virt. eigenvalues -- 1.07119 1.07330 1.07590 1.07776 1.08114 Alpha virt. eigenvalues -- 1.08192 1.08515 1.08622 1.08785 1.08924 Alpha virt. eigenvalues -- 1.09305 1.09471 1.09638 1.09671 1.09926 Alpha virt. eigenvalues -- 1.10157 1.10319 1.10629 1.10788 1.11303 Alpha virt. eigenvalues -- 1.11429 1.11450 1.11557 1.11707 1.11930 Alpha virt. eigenvalues -- 1.12095 1.12199 1.12553 1.12712 1.12896 Alpha virt. eigenvalues -- 1.13295 1.13338 1.13540 1.13802 1.13866 Alpha virt. eigenvalues -- 1.14096 1.14259 1.14611 1.14670 1.14866 Alpha virt. eigenvalues -- 1.15083 1.15162 1.15400 1.15770 1.15844 Alpha virt. eigenvalues -- 1.16129 1.16271 1.16640 1.17061 1.17146 Alpha virt. eigenvalues -- 1.17421 1.17508 1.17534 1.17765 1.18085 Alpha virt. eigenvalues -- 1.18138 1.18446 1.18800 1.18916 1.19261 Alpha virt. eigenvalues -- 1.19342 1.19551 1.19796 1.20092 1.20249 Alpha virt. eigenvalues -- 1.20326 1.20492 1.20609 1.20987 1.21377 Alpha virt. eigenvalues -- 1.21485 1.21558 1.21873 1.22020 1.22258 Alpha virt. eigenvalues -- 1.22402 1.22783 1.23008 1.23315 1.23641 Alpha virt. eigenvalues -- 1.23730 1.23862 1.24061 1.24506 1.24533 Alpha virt. eigenvalues -- 1.25058 1.25164 1.25391 1.25460 1.25819 Alpha virt. eigenvalues -- 1.25908 1.26360 1.26667 1.26937 1.27350 Alpha virt. eigenvalues -- 1.27505 1.27677 1.28158 1.28325 1.28401 Alpha virt. eigenvalues -- 1.28816 1.28988 1.29240 1.29402 1.29455 Alpha virt. eigenvalues -- 1.29604 1.29977 1.30017 1.30515 1.30734 Alpha virt. eigenvalues -- 1.30851 1.31048 1.31535 1.31717 1.31813 Alpha virt. eigenvalues -- 1.32061 1.32549 1.32838 1.32938 1.33326 Alpha virt. eigenvalues -- 1.33720 1.33871 1.34058 1.34277 1.34433 Alpha virt. eigenvalues -- 1.34713 1.34997 1.35112 1.35373 1.35460 Alpha virt. eigenvalues -- 1.35931 1.36229 1.36410 1.36641 1.36789 Alpha virt. eigenvalues -- 1.37063 1.37115 1.37484 1.37864 1.37893 Alpha virt. eigenvalues -- 1.38278 1.38498 1.39029 1.39254 1.39402 Alpha virt. eigenvalues -- 1.39868 1.39968 1.40201 1.40362 1.40706 Alpha virt. eigenvalues -- 1.40885 1.41127 1.41338 1.41998 1.42222 Alpha virt. eigenvalues -- 1.42455 1.42586 1.42801 1.42971 1.43368 Alpha virt. eigenvalues -- 1.43471 1.43669 1.43904 1.44040 1.44223 Alpha virt. eigenvalues -- 1.44513 1.44814 1.44920 1.45081 1.45116 Alpha virt. eigenvalues -- 1.45561 1.45690 1.46071 1.46427 1.46678 Alpha virt. eigenvalues -- 1.46977 1.47199 1.47441 1.47610 1.47684 Alpha virt. eigenvalues -- 1.48089 1.48218 1.48685 1.48861 1.49104 Alpha virt. eigenvalues -- 1.49472 1.49817 1.49991 1.50145 1.50390 Alpha virt. eigenvalues -- 1.50734 1.51010 1.51101 1.51211 1.51514 Alpha virt. eigenvalues -- 1.51808 1.51931 1.52392 1.52484 1.52631 Alpha virt. eigenvalues -- 1.52815 1.53232 1.53466 1.53744 1.53849 Alpha virt. eigenvalues -- 1.54095 1.54275 1.54600 1.54836 1.55176 Alpha virt. eigenvalues -- 1.55204 1.55551 1.56000 1.56335 1.56563 Alpha virt. eigenvalues -- 1.56904 1.57208 1.57536 1.57642 1.57954 Alpha virt. eigenvalues -- 1.58413 1.58602 1.58900 1.59069 1.59502 Alpha virt. eigenvalues -- 1.59951 1.60419 1.60506 1.60878 1.61309 Alpha virt. eigenvalues -- 1.61596 1.61748 1.61968 1.62124 1.62587 Alpha virt. eigenvalues -- 1.62668 1.63215 1.63288 1.63511 1.63718 Alpha virt. eigenvalues -- 1.63907 1.64432 1.64621 1.64844 1.65048 Alpha virt. eigenvalues -- 1.65239 1.65580 1.66027 1.66112 1.66718 Alpha virt. eigenvalues -- 1.66842 1.67065 1.67322 1.67742 1.67758 Alpha virt. eigenvalues -- 1.68429 1.68755 1.68966 1.69191 1.69583 Alpha virt. eigenvalues -- 1.69624 1.69829 1.70162 1.70271 1.70461 Alpha virt. eigenvalues -- 1.70707 1.71017 1.71661 1.72015 1.72358 Alpha virt. eigenvalues -- 1.72520 1.72839 1.72934 1.73110 1.73317 Alpha virt. eigenvalues -- 1.73879 1.74197 1.74598 1.74774 1.75014 Alpha virt. eigenvalues -- 1.75418 1.75721 1.75949 1.76124 1.76247 Alpha virt. eigenvalues -- 1.76575 1.76895 1.77189 1.77362 1.77883 Alpha virt. eigenvalues -- 1.78130 1.78356 1.78628 1.78823 1.79186 Alpha virt. eigenvalues -- 1.79463 1.79940 1.80138 1.80340 1.80620 Alpha virt. eigenvalues -- 1.81117 1.81168 1.81539 1.81818 1.81914 Alpha virt. eigenvalues -- 1.82255 1.82712 1.82804 1.83029 1.83334 Alpha virt. eigenvalues -- 1.83579 1.84090 1.84413 1.84502 1.84862 Alpha virt. eigenvalues -- 1.85335 1.85399 1.85532 1.85868 1.86091 Alpha virt. eigenvalues -- 1.86573 1.86598 1.87166 1.87243 1.87682 Alpha virt. eigenvalues -- 1.88031 1.88095 1.88556 1.89020 1.89216 Alpha virt. eigenvalues -- 1.89413 1.90375 1.90572 1.90837 1.91049 Alpha virt. eigenvalues -- 1.91229 1.91468 1.91780 1.91856 1.91896 Alpha virt. eigenvalues -- 1.92422 1.92632 1.93112 1.93638 1.93688 Alpha virt. eigenvalues -- 1.94006 1.94027 1.94431 1.94871 1.95157 Alpha virt. eigenvalues -- 1.95363 1.95639 1.95872 1.96002 1.96528 Alpha virt. eigenvalues -- 1.96590 1.96917 1.97515 1.97791 1.97882 Alpha virt. eigenvalues -- 1.98171 1.98417 1.98923 1.99068 1.99275 Alpha virt. eigenvalues -- 1.99708 1.99958 2.00408 2.00634 2.00873 Alpha virt. eigenvalues -- 2.01147 2.01651 2.01798 2.01943 2.02278 Alpha virt. eigenvalues -- 2.02357 2.02706 2.02950 2.03240 2.03733 Alpha virt. eigenvalues -- 2.03998 2.04247 2.04571 2.04933 2.05203 Alpha virt. eigenvalues -- 2.05673 2.05874 2.05890 2.06146 2.06665 Alpha virt. eigenvalues -- 2.06727 2.07000 2.07286 2.07544 2.07896 Alpha virt. eigenvalues -- 2.07942 2.08228 2.08579 2.09053 2.09251 Alpha virt. eigenvalues -- 2.09387 2.09605 2.09678 2.10052 2.10353 Alpha virt. eigenvalues -- 2.10938 2.11171 2.11670 2.11721 2.12323 Alpha virt. eigenvalues -- 2.12474 2.12780 2.13001 2.13433 2.13635 Alpha virt. eigenvalues -- 2.14032 2.14182 2.14354 2.14505 2.14917 Alpha virt. eigenvalues -- 2.14979 2.15352 2.15652 2.15963 2.16226 Alpha virt. eigenvalues -- 2.16645 2.16915 2.17076 2.17133 2.17496 Alpha virt. eigenvalues -- 2.17761 2.17946 2.18246 2.18364 2.18557 Alpha virt. eigenvalues -- 2.18772 2.19242 2.19606 2.19925 2.20188 Alpha virt. eigenvalues -- 2.20402 2.20577 2.20701 2.21190 2.21498 Alpha virt. eigenvalues -- 2.21918 2.22225 2.22325 2.22965 2.23099 Alpha virt. eigenvalues -- 2.23481 2.23854 2.24094 2.24265 2.24471 Alpha virt. eigenvalues -- 2.24493 2.25166 2.25278 2.25332 2.25685 Alpha virt. eigenvalues -- 2.26113 2.26171 2.26401 2.26643 2.26884 Alpha virt. eigenvalues -- 2.27545 2.27698 2.27977 2.28321 2.28480 Alpha virt. eigenvalues -- 2.28788 2.29063 2.29179 2.29419 2.29840 Alpha virt. eigenvalues -- 2.30128 2.30354 2.30503 2.30934 2.31117 Alpha virt. eigenvalues -- 2.31640 2.31964 2.32244 2.32419 2.32948 Alpha virt. eigenvalues -- 2.33429 2.33816 2.34146 2.34287 2.34446 Alpha virt. eigenvalues -- 2.35095 2.35276 2.35449 2.35635 2.36197 Alpha virt. eigenvalues -- 2.36519 2.36590 2.37123 2.37323 2.37688 Alpha virt. eigenvalues -- 2.38085 2.38302 2.38441 2.38838 2.39089 Alpha virt. eigenvalues -- 2.39362 2.39441 2.39711 2.40248 2.40560 Alpha virt. eigenvalues -- 2.40742 2.40978 2.41434 2.41951 2.41983 Alpha virt. eigenvalues -- 2.42446 2.42773 2.42975 2.43135 2.43661 Alpha virt. eigenvalues -- 2.43902 2.44479 2.44834 2.44985 2.45192 Alpha virt. eigenvalues -- 2.45815 2.46006 2.46104 2.46447 2.46944 Alpha virt. eigenvalues -- 2.47170 2.47276 2.47776 2.48133 2.48532 Alpha virt. eigenvalues -- 2.48968 2.49477 2.49613 2.50224 2.50277 Alpha virt. eigenvalues -- 2.50851 2.51097 2.51444 2.51889 2.52166 Alpha virt. eigenvalues -- 2.52452 2.52854 2.53260 2.53830 2.54363 Alpha virt. eigenvalues -- 2.54610 2.55095 2.55440 2.55573 2.56116 Alpha virt. eigenvalues -- 2.56461 2.57002 2.57348 2.57789 2.57980 Alpha virt. eigenvalues -- 2.58179 2.58289 2.58393 2.59039 2.59296 Alpha virt. eigenvalues -- 2.59891 2.60267 2.60835 2.61152 2.61436 Alpha virt. eigenvalues -- 2.62000 2.62417 2.62760 2.62843 2.63050 Alpha virt. eigenvalues -- 2.64003 2.64406 2.64435 2.65001 2.65328 Alpha virt. eigenvalues -- 2.65595 2.65972 2.66399 2.66894 2.67057 Alpha virt. eigenvalues -- 2.67221 2.67379 2.68096 2.68307 2.68983 Alpha virt. eigenvalues -- 2.69379 2.69674 2.70145 2.70766 2.71063 Alpha virt. eigenvalues -- 2.71261 2.71544 2.71992 2.72420 2.73138 Alpha virt. eigenvalues -- 2.73235 2.73286 2.73897 2.74207 2.74363 Alpha virt. eigenvalues -- 2.74639 2.75199 2.75357 2.75694 2.75861 Alpha virt. eigenvalues -- 2.76216 2.76487 2.76951 2.77105 2.77447 Alpha virt. eigenvalues -- 2.78066 2.78241 2.78681 2.78811 2.79119 Alpha virt. eigenvalues -- 2.80020 2.80643 2.81253 2.81773 2.82220 Alpha virt. eigenvalues -- 2.82645 2.82804 2.83027 2.84135 2.84494 Alpha virt. eigenvalues -- 2.84710 2.84953 2.85141 2.85831 2.85980 Alpha virt. eigenvalues -- 2.86388 2.86479 2.86789 2.87227 2.87734 Alpha virt. eigenvalues -- 2.88309 2.88742 2.89212 2.89270 2.89601 Alpha virt. eigenvalues -- 2.89978 2.90537 2.90829 2.90880 2.91460 Alpha virt. eigenvalues -- 2.91508 2.92326 2.93179 2.93217 2.93447 Alpha virt. eigenvalues -- 2.93901 2.94228 2.94384 2.94828 2.95693 Alpha virt. eigenvalues -- 2.96040 2.96432 2.96898 2.97377 2.97513 Alpha virt. eigenvalues -- 2.97919 2.98440 2.99099 2.99902 3.00215 Alpha virt. eigenvalues -- 3.01001 3.01623 3.01756 3.01936 3.02568 Alpha virt. eigenvalues -- 3.03156 3.03724 3.04030 3.04828 3.04928 Alpha virt. eigenvalues -- 3.05437 3.06465 3.06712 3.07361 3.07911 Alpha virt. eigenvalues -- 3.08363 3.08699 3.09179 3.09632 3.09938 Alpha virt. eigenvalues -- 3.10347 3.10824 3.11654 3.11921 3.12173 Alpha virt. eigenvalues -- 3.12848 3.13458 3.13748 3.14042 3.15434 Alpha virt. eigenvalues -- 3.16357 3.17220 3.18044 3.18287 3.19130 Alpha virt. eigenvalues -- 3.19719 3.20303 3.21418 3.22334 3.22647 Alpha virt. eigenvalues -- 3.23999 3.25293 3.25818 3.26453 3.26928 Alpha virt. eigenvalues -- 3.27691 3.28776 3.29277 3.30044 3.30860 Alpha virt. eigenvalues -- 3.31668 3.32541 3.32878 3.33349 3.34391 Alpha virt. eigenvalues -- 3.35679 3.36597 3.37920 3.38634 3.39222 Alpha virt. eigenvalues -- 3.39814 3.40497 3.41543 3.42188 3.43126 Alpha virt. eigenvalues -- 3.43509 3.44408 3.44913 3.45481 3.47047 Alpha virt. eigenvalues -- 3.48550 3.50810 3.51679 3.52490 3.54476 Alpha virt. eigenvalues -- 3.56011 3.56975 3.58871 3.61858 3.62759 Alpha virt. eigenvalues -- 3.63736 3.64267 3.64652 3.65914 3.66800 Alpha virt. eigenvalues -- 3.67800 3.68129 3.68687 3.68913 3.69724 Alpha virt. eigenvalues -- 3.70030 3.70298 3.70948 3.71252 3.71514 Alpha virt. eigenvalues -- 3.71763 3.72131 3.72596 3.72697 3.73313 Alpha virt. eigenvalues -- 3.73408 3.74394 3.74549 3.74929 3.75027 Alpha virt. eigenvalues -- 3.75809 3.75989 3.76501 3.76633 3.77455 Alpha virt. eigenvalues -- 3.78147 3.78663 3.79035 3.80465 3.80757 Alpha virt. eigenvalues -- 3.81324 3.81859 3.81940 3.82299 3.82505 Alpha virt. eigenvalues -- 3.83500 3.83768 3.84205 3.84511 3.84955 Alpha virt. eigenvalues -- 3.86208 3.86621 3.87085 3.88003 3.88745 Alpha virt. eigenvalues -- 3.88784 3.89054 3.89586 3.90885 3.91418 Alpha virt. eigenvalues -- 3.91992 3.92472 3.92651 3.94113 3.94464 Alpha virt. eigenvalues -- 3.95188 3.97244 3.97248 3.98267 3.98929 Alpha virt. eigenvalues -- 3.99235 4.00114 4.00879 4.01272 4.02480 Alpha virt. eigenvalues -- 4.03680 4.04425 4.05779 4.06433 4.06680 Alpha virt. eigenvalues -- 4.07324 4.09393 4.10069 4.12048 4.12600 Alpha virt. eigenvalues -- 4.13682 4.14029 4.14650 4.15452 4.16484 Alpha virt. eigenvalues -- 4.17924 4.19709 4.21270 4.22071 4.22799 Alpha virt. eigenvalues -- 4.24178 4.26867 4.27824 4.28502 4.32904 Alpha virt. eigenvalues -- 4.33580 4.34776 4.39139 4.53408 4.56844 Alpha virt. eigenvalues -- 4.62584 4.73719 4.74810 4.78716 4.81591 Alpha virt. eigenvalues -- 4.95480 5.03790 5.28723 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.168746 2 O -0.471421 3 C 1.057041 4 H -0.288867 5 H -0.347050 6 C 1.310074 7 H -0.690756 8 O -0.803382 9 C 1.629491 10 H -0.900805 11 N 0.509617 12 C 0.313798 13 H -0.692635 14 N -0.537629 15 C 0.117056 16 C 0.752780 17 O -0.794580 18 N -0.240953 19 H 0.001215 20 C 0.141169 21 N -0.075987 22 H -0.041456 23 H 0.033180 24 N -0.207421 25 C 0.423768 26 C 1.317014 27 H -0.755733 28 C 1.059540 29 H -0.736741 30 H -0.859399 31 O -0.958602 32 P 2.127514 33 O -0.911969 34 O -0.912290 35 O -1.142800 36 C 1.457451 37 H -0.566036 38 H -0.544647 39 C 1.003592 40 H -0.746283 41 O -0.589607 42 C 1.406832 43 H -1.031257 44 N 1.161996 45 C 0.318677 46 H -0.821302 47 N -0.573430 48 C 0.551756 49 C 0.266021 50 N -0.058088 51 H -0.034896 52 H 0.000480 53 N -0.293878 54 C 0.481267 55 H -0.888612 56 N 0.364557 57 C -0.396358 58 C 1.500798 59 H -0.760161 60 C 1.223214 61 H -0.663175 62 H -0.982281 63 O -1.273904 64 P 2.379804 65 O -0.968514 66 O -1.047918 67 O -0.784640 68 C 1.376914 69 H -0.484139 70 H -0.543304 71 C 1.009338 72 H -0.597973 73 O -0.729875 74 C 0.960568 75 H -0.868904 76 N -0.078857 77 C 1.563776 78 H -1.209422 79 C 1.617587 80 H -0.856686 81 C -0.576227 82 N -0.006925 83 H 0.024137 84 H -0.006707 85 N -0.184622 86 C 0.334454 87 O -0.677474 88 C 1.254548 89 H -0.542517 90 C 1.132563 91 H -0.508980 92 H -0.512206 93 O -0.716185 94 H 0.144137 Sum of Mulliken atomic charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 O -0.302675 3 C 0.421124 6 C 0.619318 8 O -0.803382 9 C 0.728686 11 N 0.509617 12 C -0.378838 14 N -0.537629 15 C 0.117056 16 C 0.752780 17 O -0.794580 18 N -0.239738 20 C 0.141169 21 N -0.084263 24 N -0.207421 25 C 0.423768 26 C 0.561281 28 C -0.536601 31 O -0.958602 32 P 2.127514 33 O -0.911969 34 O -0.912290 35 O -1.142800 36 C 0.346768 39 C 0.257309 41 O -0.589607 42 C 0.375575 44 N 1.161996 45 C -0.502625 47 N -0.573430 48 C 0.551756 49 C 0.266021 50 N -0.092504 53 N -0.293878 54 C -0.407345 56 N 0.364557 57 C -0.396358 58 C 0.740637 60 C -0.422242 63 O -1.273904 64 P 2.379804 65 O -0.968514 66 O -1.047918 67 O -0.784640 68 C 0.349472 71 C 0.411364 73 O -0.729875 74 C 0.091664 76 N -0.078857 77 C 0.354354 79 C 0.760901 81 C -0.576227 82 N 0.010505 85 N -0.184622 86 C 0.334454 87 O -0.677474 88 C 0.712031 90 C 0.111377 93 O -0.572047 Sum of Mulliken charges with hydrogens summed into heavy atoms = -2.00000 Electronic spatial extent (au): = 42133.6045 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5103 Y= 16.9197 Z= -3.7326 Tot= 17.3340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -509.1694 YY= -580.9143 ZZ= -368.8628 XY= 16.0423 XZ= 10.2476 YZ= 12.5810 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8539 YY= -94.5988 ZZ= 117.4527 XY= 16.0423 XZ= 10.2476 YZ= 12.5810 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 245.1024 YYY= 465.5183 ZZZ= -23.9701 XYY= 63.8790 XXY= -31.5907 XXZ= -23.0972 XZZ= -0.4317 YZZ= 69.8378 YYZ= -116.1224 XYZ= -56.5923 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36255.5600 YYYY= -22549.0058 ZZZZ= -4719.3451 XXXY= 1610.5251 XXXZ= 634.0497 YYYX= 131.3792 YYYZ= 152.9017 ZZZX= 32.9098 ZZZY= 34.5252 XXYY= -11242.3100 XXZZ= -7237.2968 YYZZ= -3713.8791 XXYZ= 444.0443 YYXZ= -85.3317 ZZXY= -169.0906 N-N= 1.036098199673D+04 E-N=-2.936113240885D+04 KE= 3.630775577173D+03 Exact polarizability: 545.337 -4.483 575.032 -70.714 -4.215 432.147 Approx polarizability: 559.247 -8.830 645.524 -89.268 -16.910 556.467 Merz-Kollman atomic radii used. Kosugi vdw 1.8 surface 1 1.2000 NEIGHBOR CUT 104 INTERSECT CUT 0 2 1.4000 NEIGHBOR CUT 92 INTERSECT CUT 1 3 1.5000 NEIGHBOR CUT 127 INTERSECT CUT 3 4 1.2000 NEIGHBOR CUT 76 INTERSECT CUT 2 5 1.2000 NEIGHBOR CUT 81 INTERSECT CUT 1 6 1.5000 NEIGHBOR CUT 135 INTERSECT CUT 0 7 1.2000 NEIGHBOR CUT 80 INTERSECT CUT 2 8 1.4000 NEIGHBOR CUT 106 INTERSECT CUT 2 9 1.5000 NEIGHBOR CUT 135 INTERSECT CUT 0 10 1.2000 NEIGHBOR CUT 107 INTERSECT CUT 0 11 1.5000 NEIGHBOR CUT 134 INTERSECT CUT 0 12 1.5000 NEIGHBOR CUT 124 INTERSECT CUT 0 13 1.2000 NEIGHBOR CUT 97 INTERSECT CUT 5 14 1.5000 NEIGHBOR CUT 99 INTERSECT CUT 3 15 1.5000 NEIGHBOR CUT 131 INTERSECT CUT 1 16 1.5000 NEIGHBOR CUT 129 INTERSECT CUT 0 17 1.4000 NEIGHBOR CUT 81 INTERSECT CUT 1 18 1.5000 NEIGHBOR CUT 125 INTERSECT CUT 2 19 1.2000 NEIGHBOR CUT 93 INTERSECT CUT 2 20 1.5000 NEIGHBOR CUT 131 INTERSECT CUT 1 21 1.5000 NEIGHBOR CUT 104 INTERSECT CUT 3 22 1.2000 NEIGHBOR CUT 91 INTERSECT CUT 3 23 1.2000 NEIGHBOR CUT 90 INTERSECT CUT 1 24 1.5000 NEIGHBOR CUT 121 INTERSECT CUT 4 25 1.5000 NEIGHBOR CUT 131 INTERSECT CUT 3 26 1.5000 NEIGHBOR CUT 134 INTERSECT CUT 1 27 1.2000 NEIGHBOR CUT 92 INTERSECT CUT 3 28 1.5000 NEIGHBOR CUT 131 INTERSECT CUT 0 29 1.2000 NEIGHBOR CUT 97 INTERSECT CUT 4 30 1.2000 NEIGHBOR CUT 109 INTERSECT CUT 1 31 1.4000 NEIGHBOR CUT 120 INTERSECT CUT 3 32 1.8000 NEIGHBOR CUT 139 INTERSECT CUT 1 33 1.4000 NEIGHBOR CUT 85 INTERSECT CUT 2 34 1.4000 NEIGHBOR CUT 88 INTERSECT CUT 7 35 1.4000 NEIGHBOR CUT 128 INTERSECT CUT 0 36 1.5000 NEIGHBOR CUT 132 INTERSECT CUT 0 37 1.2000 NEIGHBOR CUT 91 INTERSECT CUT 4 38 1.2000 NEIGHBOR CUT 90 INTERSECT CUT 5 39 1.5000 NEIGHBOR CUT 135 INTERSECT CUT 0 40 1.2000 NEIGHBOR CUT 87 INTERSECT CUT 2 41 1.4000 NEIGHBOR CUT 120 INTERSECT CUT 5 42 1.5000 NEIGHBOR CUT 135 INTERSECT CUT 0 43 1.2000 NEIGHBOR CUT 109 INTERSECT CUT 0 44 1.5000 NEIGHBOR CUT 135 INTERSECT CUT 0 45 1.5000 NEIGHBOR CUT 131 INTERSECT CUT 0 46 1.2000 NEIGHBOR CUT 99 INTERSECT CUT 4 47 1.5000 NEIGHBOR CUT 113 INTERSECT CUT 3 48 1.5000 NEIGHBOR CUT 135 INTERSECT CUT 0 49 1.5000 NEIGHBOR CUT 132 INTERSECT CUT 0 50 1.5000 NEIGHBOR CUT 111 INTERSECT CUT 2 51 1.2000 NEIGHBOR CUT 87 INTERSECT CUT 3 52 1.2000 NEIGHBOR CUT 93 INTERSECT CUT 5 53 1.5000 NEIGHBOR CUT 109 INTERSECT CUT 2 54 1.5000 NEIGHBOR CUT 132 INTERSECT CUT 1 55 1.2000 NEIGHBOR CUT 82 INTERSECT CUT 4 56 1.5000 NEIGHBOR CUT 128 INTERSECT CUT 2 57 1.5000 NEIGHBOR CUT 135 INTERSECT CUT 0 58 1.5000 NEIGHBOR CUT 135 INTERSECT CUT 0 59 1.2000 NEIGHBOR CUT 97 INTERSECT CUT 3 60 1.5000 NEIGHBOR CUT 130 INTERSECT CUT 0 61 1.2000 NEIGHBOR CUT 101 INTERSECT CUT 4 62 1.2000 NEIGHBOR CUT 108 INTERSECT CUT 1 63 1.4000 NEIGHBOR CUT 128 INTERSECT CUT 0 64 1.8000 NEIGHBOR CUT 143 INTERSECT CUT 1 65 1.4000 NEIGHBOR CUT 86 INTERSECT CUT 8 66 1.4000 NEIGHBOR CUT 97 INTERSECT CUT 5 67 1.4000 NEIGHBOR CUT 123 INTERSECT CUT 0 68 1.5000 NEIGHBOR CUT 131 INTERSECT CUT 0 69 1.2000 NEIGHBOR CUT 97 INTERSECT CUT 3 70 1.2000 NEIGHBOR CUT 80 INTERSECT CUT 6 71 1.5000 NEIGHBOR CUT 135 INTERSECT CUT 0 72 1.2000 NEIGHBOR CUT 81 INTERSECT CUT 2 73 1.4000 NEIGHBOR CUT 113 INTERSECT CUT 5 74 1.5000 NEIGHBOR CUT 134 INTERSECT CUT 0 75 1.2000 NEIGHBOR CUT 97 INTERSECT CUT 1 76 1.5000 NEIGHBOR CUT 131 INTERSECT CUT 1 77 1.5000 NEIGHBOR CUT 127 INTERSECT CUT 2 78 1.2000 NEIGHBOR CUT 108 INTERSECT CUT 0 79 1.5000 NEIGHBOR CUT 125 INTERSECT CUT 1 80 1.2000 NEIGHBOR CUT 92 INTERSECT CUT 3 81 1.5000 NEIGHBOR CUT 130 INTERSECT CUT 0 82 1.5000 NEIGHBOR CUT 111 INTERSECT CUT 1 83 1.2000 NEIGHBOR CUT 90 INTERSECT CUT 2 84 1.2000 NEIGHBOR CUT 86 INTERSECT CUT 7 85 1.5000 NEIGHBOR CUT 116 INTERSECT CUT 5 86 1.5000 NEIGHBOR CUT 130 INTERSECT CUT 2 87 1.4000 NEIGHBOR CUT 84 INTERSECT CUT 12 88 1.5000 NEIGHBOR CUT 133 INTERSECT CUT 0 89 1.2000 NEIGHBOR CUT 84 INTERSECT CUT 3 90 1.5000 NEIGHBOR CUT 130 INTERSECT CUT 0 91 1.2000 NEIGHBOR CUT 98 INTERSECT CUT 3 92 1.2000 NEIGHBOR CUT 82 INTERSECT CUT 2 93 1.4000 NEIGHBOR CUT 92 INTERSECT CUT 4 94 1.2000 NEIGHBOR CUT 82 INTERSECT CUT 2 TOTAL POINTS 1189 HOW MANY TIMES THE VAN DER WAALS RADIUS 1.800 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at -7.000402 -0.664575 0.227270 Atomic Center 2 is at -7.225858 -1.498470 0.667781 Atomic Center 3 is at -7.124834 -2.468622 -0.368880 Atomic Center 4 is at -7.763271 -2.170499 -1.211774 Atomic Center 5 is at -7.479744 -3.444127 -0.003082 Atomic Center 6 is at -5.697193 -2.578324 -0.839945 Atomic Center 7 is at -5.644134 -3.326115 -1.643120 Atomic Center 8 is at -5.268595 -1.302322 -1.364231 Atomic Center 9 is at -4.190009 -0.780389 -0.603084 Atomic Center 10 is at -3.255246 -0.857708 -1.167036 Atomic Center 11 is at -4.426066 0.653503 -0.438423 Atomic Center 12 is at -5.360594 1.260761 0.365753 Atomic Center 13 is at -6.059315 0.695602 0.970655 Atomic Center 14 is at -5.352098 2.565093 0.268857 Atomic Center 15 is at -4.343226 2.836567 -0.643440 Atomic Center 16 is at -3.867832 4.073297 -1.145984 Atomic Center 17 is at -4.268862 5.218310 -0.891582 Atomic Center 18 is at -2.820528 3.889570 -2.037564 Atomic Center 19 is at -2.374555 4.752955 -2.376078 Atomic Center 20 is at -2.295656 2.675296 -2.405642 Atomic Center 21 is at -1.272526 2.710082 -3.263372 Atomic Center 22 is at -0.759528 3.585728 -3.386748 Atomic Center 23 is at -0.697718 1.878075 -3.225066 Atomic Center 24 is at -2.741269 1.513175 -1.958548 Atomic Center 25 is at -3.755281 1.667694 -1.083805 Atomic Center 26 is at -4.693821 -2.938909 0.248034 Atomic Center 27 is at -5.148943 -3.474614 1.085995 Atomic Center 28 is at -4.149585 -1.589000 0.684179 Atomic Center 29 is at -4.818603 -1.156577 1.430815 Atomic Center 30 is at -3.147181 -1.669561 1.100719 Atomic Center 31 is at -3.694222 -3.768983 -0.346117 Atomic Center 32 is at -2.486426 -4.336846 0.539396 Atomic Center 33 is at -2.060947 -5.611168 -0.087223 Atomic Center 34 is at -2.812889 -4.298909 1.986936 Atomic Center 35 is at -1.333272 -3.271564 0.299012 Atomic Center 36 is at -0.704424 -3.170796 -0.969344 Atomic Center 37 is at -1.435534 -2.866707 -1.732493 Atomic Center 38 is at -0.298905 -4.150171 -1.254368 Atomic Center 39 is at 0.410705 -2.155617 -0.916429 Atomic Center 40 is at 0.966088 -2.200558 -1.862962 Atomic Center 41 is at -0.132124 -0.822480 -0.755540 Atomic Center 42 is at 0.552116 -0.190685 0.315701 Atomic Center 43 is at 1.438901 0.334329 -0.055384 Atomic Center 44 is at -0.311560 0.852830 0.862646 Atomic Center 45 is at -1.354770 0.750252 1.743571 Atomic Center 46 is at -1.662756 -0.203769 2.148053 Atomic Center 47 is at -1.931408 1.897421 2.012673 Atomic Center 48 is at -1.216759 2.814972 1.255338 Atomic Center 49 is at -1.333875 4.202546 1.093332 Atomic Center 50 is at -2.262180 4.936120 1.702515 Atomic Center 51 is at -2.388210 5.911507 1.431220 Atomic Center 52 is at -3.007741 4.459892 2.188579 Atomic Center 53 is at -0.455886 4.818698 0.271209 Atomic Center 54 is at 0.468720 4.071562 -0.349083 Atomic Center 55 is at 1.139889 4.630899 -0.998390 Atomic Center 56 is at 0.674120 2.757532 -0.280962 Atomic Center 57 is at -0.211643 2.184910 0.550471 Atomic Center 58 is at 1.395531 -2.347684 0.241605 Atomic Center 59 is at 1.390280 -3.371950 0.620194 Atomic Center 60 is at 0.931553 -1.317077 1.252756 Atomic Center 61 is at 0.049751 -1.699114 1.775126 Atomic Center 62 is at 1.718591 -1.060911 1.959255 Atomic Center 63 is at 2.700867 -1.974871 -0.197984 Atomic Center 64 is at 3.951781 -2.951424 0.059728 Atomic Center 65 is at 3.715280 -4.208911 -0.691548 Atomic Center 66 is at 4.227176 -3.006056 1.515840 Atomic Center 67 is at 5.156668 -2.186806 -0.642540 Atomic Center 68 is at 5.053253 -1.751384 -1.991641 Atomic Center 69 is at 4.004416 -1.695166 -2.298540 Atomic Center 70 is at 5.563633 -2.471509 -2.651055 Atomic Center 71 is at 5.678175 -0.385815 -2.141516 Atomic Center 72 is at 5.673430 -0.098481 -3.202480 Atomic Center 73 is at 4.901460 0.576632 -1.395195 Atomic Center 74 is at 5.687928 1.173971 -0.377592 Atomic Center 75 is at 5.954177 2.192410 -0.664319 Atomic Center 76 is at 4.817711 1.319607 0.793913 Atomic Center 77 is at 4.597809 0.274909 1.649674 Atomic Center 78 is at 5.058851 -0.681906 1.437046 Atomic Center 79 is at 3.712292 0.377078 2.647174 Atomic Center 80 is at 3.512552 -0.479350 3.279367 Atomic Center 81 is at 3.021363 1.616915 2.786468 Atomic Center 82 is at 2.071836 1.757231 3.713162 Atomic Center 83 is at 1.493478 2.614259 3.733052 Atomic Center 84 is at 1.717169 0.941037 4.187636 Atomic Center 85 is at 3.278405 2.659887 1.995797 Atomic Center 86 is at 4.174217 2.541632 0.995421 Atomic Center 87 is at 4.445154 3.488451 0.248103 Atomic Center 88 is at 7.100701 -0.281075 -1.600951 Atomic Center 89 is at 7.598682 -1.262067 -1.585724 Atomic Center 90 is at 6.903322 0.277867 -0.201858 Atomic Center 91 is at 6.708999 -0.549413 0.480065 Atomic Center 92 is at 7.778947 0.831036 0.165524 Atomic Center 93 is at 7.831950 0.624026 -2.426393 Atomic Center 94 is at 8.530375 1.011773 -1.878379 1189 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00112 RRMS= 0.00762: Charge= -2.00000 Dipole= 0.5118 16.8858 -3.7360 Tot= 17.3018 1 1 H 0.331916 2 O -0.531491 3 C -0.101578 4 H 0.079760 5 H 0.111978 6 C 0.151263 7 H 0.071385 8 O -0.502666 9 C 0.792065 10 H -0.030232 11 N -0.345523 12 C 0.372730 13 H 0.094828 14 N -0.734707 15 C 0.390204 16 C 0.453016 17 O -0.589622 18 N -0.591602 19 H 0.350672 20 C 0.839662 21 N -0.961129 22 H 0.390648 23 H 0.443636 24 N -0.557396 25 C 0.061041 26 C 0.205018 27 H 0.123205 28 C -0.331129 29 H 0.067313 30 H 0.101411 31 O -0.518725 32 P 1.077860 33 O -0.763082 34 O -0.781519 35 O -0.105293 36 C -0.557528 37 H 0.213693 38 H 0.215988 39 C 0.226731 40 H 0.096913 41 O -0.249282 42 C -0.442879 43 H 0.377082 44 N -0.133544 45 C 0.358971 46 H 0.140524 47 N -0.720967 48 C -0.025737 49 C 0.973447 50 N -1.098748 51 H 0.466478 52 H 0.468709 53 N -0.941003 54 C 0.641571 55 H 0.049208 56 N -0.765738 57 C 0.509692 58 C -0.047276 59 H 0.222333 60 C -0.178000 61 H 0.088453 62 H 0.144474 63 O -0.224597 64 P 0.931992 65 O -0.745378 66 O -0.737763 67 O -0.168180 68 C -0.547728 69 H 0.195678 70 H 0.181916 71 C 0.404592 72 H 0.074455 73 O -0.441423 74 C 0.429298 75 H 0.064743 76 N -0.514292 77 C 0.427550 78 H 0.082414 79 C -0.900457 80 H 0.290082 81 C 1.121797 82 N -1.092484 83 H 0.453892 84 H 0.440962 85 N -0.850836 86 C 0.870316 87 O -0.637236 88 C 0.052337 89 H 0.111953 90 C -0.317494 91 H 0.104843 92 H 0.098986 93 O -0.661016 94 H 0.403594 Charges from ESP fit with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 O -0.199575 3 C 0.090159 4 H 0.000000 5 H 0.000000 6 C 0.222648 7 H 0.000000 8 O -0.502666 9 C 0.761833 10 H 0.000000 11 N -0.345523 12 C 0.467558 13 H 0.000000 14 N -0.734707 15 C 0.390204 16 C 0.453016 17 O -0.589622 18 N -0.240930 19 H 0.000000 20 C 0.839662 21 N -0.126844 22 H 0.000000 23 H 0.000000 24 N -0.557396 25 C 0.061041 26 C 0.328224 27 H 0.000000 28 C -0.162405 29 H 0.000000 30 H 0.000000 31 O -0.518725 32 P 1.077860 33 O -0.763082 34 O -0.781519 35 O -0.105293 36 C -0.127847 37 H 0.000000 38 H 0.000000 39 C 0.323644 40 H 0.000000 41 O -0.249282 42 C -0.065797 43 H 0.000000 44 N -0.133544 45 C 0.499495 46 H 0.000000 47 N -0.720967 48 C -0.025737 49 C 0.973447 50 N -0.163561 51 H 0.000000 52 H 0.000000 53 N -0.941003 54 C 0.690779 55 H 0.000000 56 N -0.765738 57 C 0.509692 58 C 0.175058 59 H 0.000000 60 C 0.054928 61 H 0.000000 62 H 0.000000 63 O -0.224597 64 P 0.931992 65 O -0.745378 66 O -0.737763 67 O -0.168180 68 C -0.170134 69 H 0.000000 70 H 0.000000 71 C 0.479046 72 H 0.000000 73 O -0.441423 74 C 0.494041 75 H 0.000000 76 N -0.514292 77 C 0.509964 78 H 0.000000 79 C -0.610375 80 H 0.000000 81 C 1.121797 82 N -0.197630 83 H 0.000000 84 H 0.000000 85 N -0.850836 86 C 0.870316 87 O -0.637236 88 C 0.164290 89 H 0.000000 90 C -0.113664 91 H 0.000000 92 H 0.000000 93 O -0.257422 94 H 0.000000 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -1.122267 2 Atom -22.454534 3 Atom -14.835972 4 Atom -1.236391 5 Atom -1.226640 6 Atom -14.848795 7 Atom -1.248649 8 Atom -22.462086 9 Atom -14.804034 10 Atom -1.248430 11 Atom -18.448473 12 Atom -14.829426 13 Atom -1.193964 14 Atom -18.518967 15 Atom -14.881673 16 Atom -14.781471 17 Atom -22.507949 18 Atom -18.437705 19 Atom -1.105053 20 Atom -14.750905 21 Atom -18.458380 22 Atom -1.113456 23 Atom -1.126747 24 Atom -18.512209 25 Atom -14.822196 26 Atom -14.855782 27 Atom -1.268588 28 Atom -14.911572 29 Atom -1.252285 30 Atom -1.257356 31 Atom -22.511344 32 Atom -54.252921 33 Atom -22.632218 34 Atom -22.619489 35 Atom -22.523144 36 Atom -14.888096 37 Atom -1.288002 38 Atom -1.292917 39 Atom -14.877951 40 Atom -1.279187 41 Atom -22.490041 42 Atom -14.820600 43 Atom -1.264337 44 Atom -18.457229 45 Atom -14.833268 46 Atom -1.208669 47 Atom -18.522418 48 Atom -14.881518 49 Atom -14.808270 50 Atom -18.479200 51 Atom -1.141366 52 Atom -1.144558 53 Atom -18.526655 54 Atom -14.836352 55 Atom -1.243539 56 Atom -18.528064 57 Atom -14.838795 58 Atom -14.872196 59 Atom -1.282799 60 Atom -14.925216 61 Atom -1.267429 62 Atom -1.266150 63 Atom -22.518391 64 Atom -54.241313 65 Atom -22.624306 66 Atom -22.609982 67 Atom -22.498027 68 Atom -14.859401 69 Atom -1.262416 70 Atom -1.259560 71 Atom -14.845555 72 Atom -1.243906 73 Atom -22.475404 74 Atom -14.807964 75 Atom -1.252471 76 Atom -18.463989 77 Atom -14.854829 78 Atom -1.222247 79 Atom -14.907863 80 Atom -1.229496 81 Atom -14.806202 82 Atom -18.472392 83 Atom -1.135470 84 Atom -1.136227 85 Atom -18.547888 86 Atom -14.791813 87 Atom -22.544984 88 Atom -14.828942 89 Atom -1.239108 90 Atom -14.883416 91 Atom -1.231369 92 Atom -1.219991 93 Atom -22.447467 94 Atom -1.114251 ----------------------------------------------------------------- Test job not archived. 1\1\GINC-XEON256B\SP\RwB97XD\Aug-CC-pVDZ\C29H35N13O15P2(2-)\NAKA\31-Ja n-2023\0\\#wB97XD/aug-cc-pVDZ pop=MK iop(2/11=1,6/20=8) Int=(ultrafine ,Acc2E=12) Density=HF scf=XQC polar\\small type 2H GAC 5' pGpApC 3' 5' pCpTpG 3' optH b631s 2.88328\\-2,1\H,0,-0.876283,23.300329,7.067661\O ,0,-0.171,23.942,7.244\C,0,-0.254,24.161,8.648\H,0,-1.27528,24.469795, 8.909881\H,0,0.430848,24.971433,8.940509\C,0,0.09,22.896,9.392\H,0,0.0 12799,23.086009,10.471367\O,0,-0.852,21.861,9.034\C,0,-0.193,20.777,8. 397\H,0,-0.138661,19.916807,9.071476\N,0,-1.039,20.345,7.285\C,0,-1.24 7,20.993,6.091\H,0,-0.789369,21.947974,5.8627\N,0,-2.091,20.371,5.309\ C,0,-2.452,19.238,6.023\C,0,-3.336,18.183,5.686\O,0,-4.017,18.041,4.66 \N,0,-3.394,17.229,6.692\H,0,-3.954837,16.394085,6.474522\C,0,-2.697,1 7.279,7.874\N,0,-2.873,16.25,8.707\H,0,-3.266381,15.379656,8.342448\H, 0,-2.107041,16.13472,9.358249\N,0,-1.883,18.266,8.209\C,0,-1.805,19.20 2,7.242\C,0,1.469,22.329,9.08\H,0,2.170136,23.088174,8.721731\C,0,1.18 6,21.288,8.01\H,0,1.155005,21.776007,7.033819\H,0,1.939089,20.502184,7 .997331\O,0,1.981,21.755,10.284\P,0,3.432,21.077,10.301\O,0,3.947,21.2 07,11.685\O,0,4.259,21.541,9.159\O,0,3.114,19.542,10.046\C,0,2.453,18. 773,11.039\H,0,1.443599,19.171072,11.217986\H,0,3.015765,18.830552,11. 979661\C,0,2.349,17.334,10.597\H,0,1.963848,16.740016,11.436783\O,0,1. 432,17.217,9.482\C,0,2.071,16.47,8.458\H,0,1.875776,15.400128,8.588364 \N,0,1.456,16.82,7.18\C,0,1.68,17.901,6.37\H,0,2.398047,18.665589,6.63 1591\N,0,0.934,17.914,5.291\C,0,0.168,16.762,5.402\C,0,-0.823,16.203,4 .583\N,0,-1.237,16.761,3.448\H,0,-2.059277,16.385159,2.975276\H,0,-0.9 33332,17.700021,3.236012\N,0,-1.384,15.038,4.976\C,0,-0.971,14.488,6.1 27\H,0,-1.466981,13.553887,6.384606\N,0,-0.051,14.923,6.986\C,0,0.487, 16.076,6.556\C,0,3.667,16.715,10.12\H,0,4.536588,17.242985,10.516895\C ,0,3.544,16.783,8.61\H,0,3.758781,17.802967,8.278435\H,0,4.202578,16.0 69882,8.118137\O,0,3.692,15.339,10.497\P,0,4.978,14.727,11.243\O,0,5.1 2,15.413,12.551\O,0,6.119,14.707,10.296\O,0,4.547,13.223,11.529\C,0,3. 323,12.931,12.19\H,0,2.639745,13.783548,12.128913\H,0,3.519232,12.7265 54,13.254701\C,0,2.665,11.733,11.55\H,0,1.767581,11.461604,12.12377\O, 0,2.271,12.071,10.202\C,0,2.937,11.243,9.263\H,0,2.243107,10.501188,8. 864823\N,0,3.283,12.097,8.122\C,0,4.4,12.887,8.139\H,0,5.021911,12.895 214,9.025805\C,0,4.647,13.751,7.148\H,0,5.507252,14.406354,7.207256\C, 0,3.709,13.804,6.075\N,0,3.858,14.697,5.095\H,0,3.115232,14.811703,4.3 84698\H,0,4.521581,15.448408,5.205151\N,0,2.653,12.991,6.021\C,0,2.418 ,12.125,7.027\O,0,1.455,11.35,7.008\C,0,3.568,10.51,11.425\H,0,4.37523 6,10.52769,12.172408\C,0,4.104,10.614,10.007\H,0,4.982964,11.257867,10 .012684\H,0,4.390639,9.640504,9.585304\O,0,2.77,9.34,11.597\H,0,3.2044 94,8.622551,11.112288\\Version=EM64L-G09RevC.01\State=1-A\HF=-3648.836 5317\RMSD=4.233e-09\Dipole=-4.9052904,-3.4437811,-3.253821\Polar=468.6 150999,36.2532664,563.2159447,79.1454089,-30.0024651,520.6847506\Hyper Polar=-113.4301629,-70.1527905,-47.6479123,71.0359118,-115.3558462,-14 .1579749,-37.7465471,-145.1967308,-218.2202359,-71.8069819\Quadrupole= 3.0561689,-19.7556097,16.6994407,-9.0114076,-78.2301159,-13.3303494\PG =C01 [X(C29H35N13O15P2)]\\@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 28 days 17 hours 48 minutes 59.5 seconds. File lengths (MBytes): RWF= 1447 Int= 0 D2E= 0 Chk= 120 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 31 13:51:56 2023.