Running Job 1 of 1 qchem_0.in qchem qchem_0.in_2791.0 /tmp/qchem2791/ 0 /gpfsnyu/packages/qchem/5.2.0/exe/qcprog.exe_s qchem_0.in_2791.0 /tmp/qchem2791/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Alam, B. Albrecht, E. Alguire, S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, K. B. Bravaya, H. Burton, K. Carter-Fenk, D. Casanova, Chun-Min Chang, Yunqing Chen, A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, S. Faraji, S. Fatehi, Qingguo Feng, J. Fosso-Tande, J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, E. Livshits, M. Loipersberger, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, J. A. Parkhill, S. K. Paul, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, S. Prager, A. Prociuk, E. Ramos, B. Rana, D. R. Rehn, F. Rob, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, T. Stauch, C. J. Stein, T. Stein, Yu-Chuan Su, S. P. Veccham, A. J. W. Thom, A. Tkatchenko, T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon Contributors to earlier versions of Q-Chem not listed above: R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, C. F. Williams, Q. Wu, X. Xu, W. Zhang Please cite Q-Chem as follows: Y. Shao et al., Mol. Phys. 113, 184-215 (2015) DOI: 10.1080/00268976.2014.952696 Q-Chem 5.2.2 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ Q-Chem begins on Tue Feb 8 15:23:20 2022 Host: x86_64-conda_cos6-linux-gnu 0 Scratch files written to /tmp/qchem2791// Nov2519 |scratch|qcdevops|jenkins|workspace|build_RNUM 0 Processing $rem in /gpfsnyu/packages/qchem/5.2.0/config/preferences: MEM_TOTAL 8000 NAlpha2: 200 NElect 200 Mult 1 Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule 0 1 C 0.08019940 0.00218766 6.94120425 C 0.14226504 0.00705625 8.34008844 C 0.18792640 -1.17080638 9.07179209 C 0.15187943 -2.41719423 8.37539133 C 0.08871944 -2.41712475 6.95471555 C 0.06220358 -1.18844449 6.24982268 C 0.03357677 -1.17174218 4.76974119 N 0.02193732 -2.41699029 4.15967319 C 0.03210806 -3.66232024 4.76965125 C 0.06122097 -3.64575655 6.24975915 C 0.07845859 -4.83640222 6.94111956 C 0.14101744 -4.84163436 8.33998815 C 0.18772545 -3.66373189 9.07156601 C 0.28259277 -3.66382703 10.54291921 C 0.32649859 -2.41741334 11.23742728 C 0.28178563 -1.17087680 10.54321639 C 0.34353566 0.00646797 11.27315701 C 0.44382131 0.00204757 12.67027620 C 0.48580410 -1.18896822 13.35869200 C 0.42957488 -2.41753422 12.65530545 C 0.48737944 -3.64625522 13.35827853 C 0.44681317 -4.83715152 12.66957460 C 0.34605164 -4.84131894 11.27248501 H 0.32937195 -5.80454080 10.76697579 H 0.50078082 -5.77077301 13.23008547 C 0.60730436 -3.66273813 14.83557977 N 0.63837656 -2.41782122 15.44481422 C 0.60540843 -1.17272401 14.83603785 O 0.68009170 -0.15618685 15.49794635 H 0.73167711 -2.41792807 16.45512501 O 0.68377993 -4.67938835 15.49710993 H 0.49637842 0.93558744 13.23105421 H 0.32573516 0.96981688 10.76793886 H 0.16272650 -5.80440249 8.84632959 H 0.05169882 -5.77009731 6.37852815 O 0.02615317 -4.67874599 4.10154920 H 0.00354128 -2.41696114 3.14508379 O 0.02928999 -0.15524938 4.10172357 H 0.16448831 0.96977567 8.84648583 H 0.05436008 0.93597657 6.37870709 $end $rem METHOD lrc-wpbeh BASIS 6-31g* CIS_N_ROOTS 4 CIS_SINGLETS true CIS_TRIPLETS false CIS_CONVERGENCE 6 MAX_CIS_CYCLES 100 MAX_CIS_SUBSPACE 40 print_orbitals 4 molden_format true $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 2.8701086280 2.4193573667 -0.0374080927 2 C 1.4699780171 2.4243207111 -0.0564465109 3 C 0.7367802120 1.2465061866 -0.0533657673 4 C 1.4340173866 0.0000717489 -0.0491717153 5 C 2.8559667184 0.0000450125 -0.0299634297 6 C 3.5612934925 1.2286769861 -0.0154773832 7 C 5.0405503644 1.2452749230 0.0416478646 8 N 5.6501864212 -0.0000162149 0.0652096354 9 C 5.0405605479 -1.2453029583 0.0398998878 10 C 3.5612513626 -1.2286349476 -0.0167377722 11 C 2.8699741017 -2.4192322832 -0.0396985307 12 C 1.4698298382 -2.4243697247 -0.0582448269 13 C 0.7368527441 -1.2464192955 -0.0538404986 14 C -0.7375249515 -1.2464180619 -0.0443290636 15 C -1.4333276660 0.0000412045 -0.0405678549 16 C -0.7376100905 1.2465322574 -0.0448648450 17 C -1.4698237163 2.4239231952 -0.0253489968 18 C -2.8704059806 2.4195931718 -0.0061304019 19 C -3.5601764320 1.2286227508 -0.0042170477 20 C -2.8547953844 0.0000118993 -0.0197648273 21 C -3.5600173220 -1.2286644327 -0.0029035128 22 C -2.8701987111 -2.4196062591 -0.0036604594 23 C -1.4696190097 -2.4238640006 -0.0233568392 24 H -0.9640558087 -3.3871207324 -0.0108486932 25 H -3.4329557858 -3.3531930097 0.0176534614 26 C -5.0417850876 -1.2450533229 0.0312771786 27 N -5.6517142420 -0.0000956063 0.0271637803 28 C -5.0419680059 1.2449610192 0.0296447790 29 O -5.7070231702 2.2615379665 0.0659929481 30 H -6.6657323555 -0.0001394120 0.0618071055 31 O -5.7067007391 -2.2616639644 0.0692023048 32 H -3.4332246358 3.3531679410 0.0139749922 33 H -0.9643588346 3.3872373622 -0.0137546747 34 H 0.9630172698 -3.3871034647 -0.0660021226 35 H 3.4331093441 -3.3529652726 -0.0339448839 36 O 5.7078192542 -2.2617765875 0.0725234261 37 H 6.6641387166 -0.0000587486 0.1055928814 38 O 5.7077625865 2.2617196465 0.0761660373 39 H 0.9632071096 3.3870744510 -0.0634718642 40 H 3.4332199383 3.3531082654 -0.0305258454 ---------------------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 2614.09021184 hartrees There are 100 alpha and 100 beta electrons Requested basis set is 6-31G(d) There are 140 shells and 470 basis functions Total QAlloc Memory Limit 8000 MB Mega-Array Size 188 MB MEM_STATIC part 192 MB A cutoff of 1.0D-11 yielded 5390 shell pairs There are 65436 function pairs Smallest overlap matrix eigenvalue = 9.77E-05 Scale SEOQF with 1.000000e-02/1.000000e-01/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000562 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 200.000000 electrons ----------------------------------------------------------------------- General SCF calculation program by Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, Bang C. Huynh ----------------------------------------------------------------------- Exchange: 0.2000 Hartree-Fock + 0.8000 wPBE + LR-HF Correlation: 1.0000 PBE Using SG-1 standard quadrature grid using 20 threads for integral computing ------------------------------------------------------- OpenMP Integral computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- using 20 threads for integral computing ------------------------------------------------------- OpenMP Integral computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- A restricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-08 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -1340.0727809275 3.87e-02 2 -1329.3764245385 4.28e-03 3 -1328.8539721315 6.96e-03 4 -1329.8099399083 5.79e-04 5 -1329.8168267522 3.13e-04 6 -1329.8191239885 8.73e-05 7 -1329.8193493700 3.31e-05 8 -1329.8193912179 1.38e-05 9 -1329.8194004680 3.97e-06 10 -1329.8194018613 1.50e-06 11 -1329.8194020352 6.37e-07 12 -1329.8194020608 2.83e-07 13 -1329.8194020653 8.98e-08 14 -1329.8194020657 6.78e-08 15 -1329.8194020658 1.24e-08 16 -1329.8194020658 4.58e-09 Convergence criterion met --------------------------------------- SCF time: CPU 999.34s wall 65.00s SCF energy in the final basis set = -1329.8194020658 Total energy in the final basis set = -1329.8194020658 Direct TDDFT/TDA calculation will be performed Exchange: 0.2000 Hartree-Fock + 0.8000 wPBE + LR-HF Correlation: 1.0000 PBE Using SG-1 standard quadrature grid Singlet excitation energies requested CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 4 0.001192 0.000460 2 0 4 0.000475 0.000154 3 0 4 0.000303 0.000095 4 0 4 0.000139 0.000067 5 0 4 0.000064 0.000035 6 0 4 0.000029 0.000019 7 1 3 0.000013 0.000008 8 1 3 0.000008 0.000004 9 3 1 0.000005 0.000003 10 3 1 0.000004 0.000002 11 3 1 0.000004 0.000001 12 4 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 3.0737 Total energy for state 1: -1329.70644741 au Multiplicity: Singlet Trans. Mom.: -3.7777 X 0.0002 Y 0.0067 Z Strength : 1.0746313204 D( 100) --> V( 1) amplitude = 0.9741 Excited state 2: excitation energy (eV) = 3.9584 Total energy for state 2: -1329.67393445 au Multiplicity: Singlet Trans. Mom.: -0.0003 X 0.0078 Y 0.0002 Z Strength : 0.0000059445 D( 94) --> V( 1) amplitude = -0.2460 D( 99) --> V( 1) amplitude = 0.8203 D( 100) --> V( 4) amplitude = -0.4106 Excited state 3: excitation energy (eV) = 4.0252 Total energy for state 3: -1329.67147867 au Multiplicity: Singlet Trans. Mom.: 0.0030 X 0.0005 Y -0.0556 Z Strength : 0.0003059542 D( 98) --> V( 1) amplitude = 0.8151 D( 98) --> V( 2) amplitude = -0.4532 Excited state 4: excitation energy (eV) = 4.0375 Total energy for state 4: -1329.67102646 au Multiplicity: Singlet Trans. Mom.: -0.0073 X -0.0003 Y -0.0530 Z Strength : 0.0002829379 D( 97) --> V( 1) amplitude = 0.8141 D( 97) --> V( 2) amplitude = 0.4546 --------------------------------------------------- SETman timing summary (seconds) CPU time 1308.33s System time 0.00s Wall time 95.87s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -19.2202 -19.2202 -19.2198 -19.2198 -14.4705 -14.4702 -10.3918 -10.3918 -10.3915 -10.3915 -10.3181 -10.3181 -10.3178 -10.3177 -10.3137 -10.3136 -10.3124 -10.3123 -10.3028 -10.3028 -10.3027 -10.3027 -10.3009 -10.3009 -10.3009 -10.3009 -10.2995 -10.2995 -10.2994 -10.2994 -1.1747 -1.1739 -1.1547 -1.1538 -1.0485 -1.0472 -1.0318 -1.0065 -0.9761 -0.9540 -0.9509 -0.8950 -0.8946 -0.8845 -0.8707 -0.8466 -0.8008 -0.7961 -0.7694 -0.7664 -0.7478 -0.7462 -0.7300 -0.7254 -0.6795 -0.6787 -0.6516 -0.6475 -0.6374 -0.6307 -0.6065 -0.5963 -0.5879 -0.5794 -0.5702 -0.5682 -0.5673 -0.5672 -0.5535 -0.5377 -0.5351 -0.5346 -0.5340 -0.5231 -0.5227 -0.5218 -0.5027 -0.5021 -0.5008 -0.5002 -0.4972 -0.4958 -0.4839 -0.4662 -0.4612 -0.4446 -0.4327 -0.4312 -0.4304 -0.3786 -0.3776 -0.3735 -0.3731 -0.3657 -0.3609 -0.3584 -0.3552 -0.3547 -0.3542 -0.2893 -- Virtual -- -0.0786 -0.0100 -0.0009 0.0117 0.0308 0.0552 0.0568 0.0911 0.1336 0.1417 0.1502 0.1564 0.1689 0.1746 0.1860 0.1880 0.1961 0.1975 0.2122 0.2336 0.2517 0.2656 0.2660 0.2711 0.2737 0.2792 0.2907 0.2968 0.2970 0.3035 0.3077 0.3093 0.3186 0.3257 0.3262 0.3370 0.3583 0.3678 0.3684 0.3796 0.3942 0.3966 0.4143 0.4230 0.4652 0.4759 0.4790 0.4790 0.4839 0.4951 0.5135 0.5324 0.5467 0.5495 0.5548 0.5556 0.5740 0.5759 0.5786 0.5825 0.5851 0.5904 0.5951 0.6046 0.6073 0.6116 0.6123 0.6151 0.6156 0.6234 0.6305 0.6332 0.6433 0.6446 0.6451 0.6465 0.6547 0.6679 0.6718 0.6720 0.6746 0.6751 0.6773 0.6826 0.6986 0.7037 0.7101 0.7201 0.7222 0.7290 0.7324 0.7516 0.7676 0.7680 0.7755 0.7789 0.7897 0.7930 0.8036 0.8070 0.8257 0.8267 0.8396 0.8486 0.8614 0.8617 0.8723 0.8745 0.8884 0.8932 0.8988 0.8997 0.9009 0.9027 0.9033 0.9339 0.9388 0.9406 0.9543 0.9564 0.9701 0.9882 0.9904 0.9968 1.0030 1.0058 1.0115 1.0383 1.0438 1.0444 1.0506 1.0598 1.0663 1.0673 1.0800 1.0974 1.0974 1.1139 1.1172 1.1177 1.1220 1.1286 1.1297 1.1463 1.1474 1.1479 1.1830 1.1997 1.2295 1.2306 1.2318 1.2412 1.2513 1.2532 1.2567 1.2693 1.2773 1.2815 1.2841 1.2963 1.3076 1.3171 1.3175 1.3186 1.3243 1.3443 1.3940 1.3988 1.4160 1.4186 1.4201 1.4234 1.4236 1.4472 1.4513 1.4562 1.4633 1.4800 1.4810 1.4814 1.4875 1.4986 1.5026 1.5110 1.5227 1.5240 1.5308 1.5373 1.5492 1.5772 1.5796 1.5919 1.5951 1.5956 1.5958 1.6247 1.6299 1.6895 1.6926 1.7233 1.7339 1.7353 1.7515 1.7555 1.7671 1.7683 1.7847 1.7880 1.7967 1.8012 1.8162 1.8247 1.8330 1.8358 1.8419 1.8548 1.8728 1.8739 1.8805 1.8850 1.8857 1.8886 1.9043 1.9104 1.9111 1.9159 1.9187 1.9192 1.9281 1.9377 1.9473 1.9682 1.9789 1.9965 1.9976 1.9981 2.0110 2.0243 2.0274 2.0307 2.0325 2.0571 2.0608 2.0742 2.0959 2.1087 2.1152 2.1161 2.1224 2.1340 2.1605 2.1765 2.1774 2.1871 2.1942 2.2129 2.2350 2.2397 2.2408 2.2813 2.2839 2.2848 2.2899 2.2936 2.2987 2.3029 2.3057 2.3211 2.3229 2.3505 2.3572 2.3600 2.3635 2.3725 2.3817 2.3981 2.4086 2.4098 2.4324 2.4376 2.4382 2.4407 2.4886 2.5009 2.5046 2.5179 2.5409 2.5456 2.5576 2.5966 2.6003 2.6089 2.6356 2.6667 2.6733 2.6734 2.6900 2.7066 2.7067 2.7094 2.7510 2.7638 2.7652 2.7742 2.7842 2.7969 2.8014 2.8065 2.8406 2.8421 2.8449 2.8543 2.8736 2.9004 2.9032 2.9165 2.9445 2.9569 2.9824 2.9926 2.9954 3.0400 3.0581 3.0752 3.0753 3.0939 3.0993 3.1045 3.1252 3.1679 3.2087 3.2163 3.3006 3.3075 3.3329 3.3842 3.5106 3.5338 3.6223 3.6681 4.0763 4.0790 4.0942 4.1053 4.1316 4.1539 4.1548 4.1689 4.1847 4.1907 4.1991 4.2169 4.2264 4.2975 4.3131 4.3428 4.3616 4.4007 4.4123 4.4540 4.4620 4.5578 4.5807 4.6597 4.6742 4.7779 4.7818 4.7920 4.9295 5.0568 -------------------------------------------------------------- RESTRICTED (RHF) MOLECULAR ORBITAL COEFFICIENTS 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-0.00238 0.01896 150 C 9 dzz 0.00071 0.00016 151 C 10 s 0.00023 -0.00016 152 C 10 s -0.00059 0.00112 153 C 10 px 0.00197 0.00298 154 C 10 py 0.00014 0.00158 155 C 10 pz -0.05758 -0.17916 156 C 10 s -0.00420 -0.00934 157 C 10 px 0.00053 0.00924 158 C 10 py -0.00123 0.00097 159 C 10 pz -0.08640 -0.24494 160 C 10 dxx -0.00048 0.00008 161 C 10 dxy -0.00029 0.00005 162 C 10 dyy 0.00006 0.00003 163 C 10 dxz 0.01039 -0.00861 164 C 10 dyz 0.00540 -0.00019 165 C 10 dzz 0.00040 -0.00011 166 C 11 s 0.00017 0.00018 167 C 11 s -0.00070 -0.00134 168 C 11 px -0.00014 -0.00167 169 C 11 py 0.00041 -0.00177 170 C 11 pz -0.09033 0.15296 171 C 11 s -0.00100 0.00515 172 C 11 px 0.00152 0.00435 173 C 11 py 0.00282 -0.00507 174 C 11 pz -0.12231 0.23136 175 C 11 dxx -0.00003 0.00029 176 C 11 dxy 0.00010 0.00015 177 C 11 dyy 0.00009 -0.00012 178 C 11 dxz -0.00887 -0.01208 179 C 11 dyz 0.00519 0.00022 180 C 11 dzz -0.00009 -0.00030 181 C 12 s 0.00001 -0.00012 182 C 12 s 0.00051 -0.00019 183 C 12 px 0.00042 -0.00037 184 C 12 py -0.00006 -0.00060 185 C 12 pz 0.14658 0.01526 186 C 12 s -0.00397 0.00330 187 C 12 px -0.00018 0.00018 188 C 12 py -0.00215 -0.00387 189 C 12 pz 0.18385 0.01012 190 C 12 dxx 0.00006 -0.00004 191 C 12 dxy -0.00000 0.00026 192 C 12 dyy -0.00012 0.00011 193 C 12 dxz -0.01653 -0.00122 194 C 12 dyz -0.00177 -0.02084 195 C 12 dzz 0.00009 -0.00013 196 C 13 s 0.00004 0.00011 197 C 13 s -0.00031 0.00055 198 C 13 px 0.00283 0.00009 199 C 13 py 0.00069 -0.00032 200 C 13 pz 0.14590 0.01518 201 C 13 s 0.00233 -0.00805 202 C 13 px 0.00256 0.00357 203 C 13 py 0.00388 0.00599 204 C 13 pz 0.18324 0.00999 205 C 13 dxx 0.00018 0.00008 206 C 13 dxy -0.00000 -0.00046 207 C 13 dyy 0.00015 -0.00031 208 C 13 dxz 0.01655 0.00122 209 C 13 dyz -0.00176 -0.02097 210 C 13 dzz -0.00032 0.00027 211 C 14 s -0.00036 -0.00024 212 C 14 s 0.00101 0.00048 213 C 14 px -0.00143 -0.00255 214 C 14 py -0.00008 -0.00004 215 C 14 pz -0.16540 -0.19569 216 C 14 s 0.00003 0.00479 217 C 14 px -0.00713 -0.01039 218 C 14 py -0.00003 -0.00049 219 C 14 pz -0.19553 -0.26691 220 C 14 dxx 0.00052 -0.00035 221 C 14 dxy 0.00000 -0.00001 222 C 14 dyy -0.00024 0.00015 223 C 14 dxz 0.01819 -0.01253 224 C 14 dyz -0.00000 0.00000 225 C 14 dzz -0.00030 0.00030 226 C 15 s 0.00006 0.00011 227 C 15 s -0.00032 0.00046 228 C 15 px 0.00269 0.00009 229 C 15 py -0.00055 0.00035 230 C 15 pz 0.14589 0.01519 231 C 15 s 0.00208 -0.00721 232 C 15 px 0.00263 0.00290 233 C 15 py -0.00388 -0.00603 234 C 15 pz 0.18322 0.01002 235 C 15 dxx 0.00017 0.00008 236 C 15 dxy -0.00000 0.00045 237 C 15 dyy 0.00015 -0.00028 238 C 15 dxz 0.01655 0.00122 239 C 15 dyz 0.00176 0.02097 240 C 15 dzz -0.00031 0.00024 241 C 16 s -0.00008 0.00045 242 C 16 s 0.00026 -0.00124 243 C 16 px -0.00078 0.00119 244 C 16 py 0.00123 -0.00280 245 C 16 pz -0.09043 0.15425 246 C 16 s 0.00189 0.00062 247 C 16 px 0.00019 0.00611 248 C 16 py 0.00245 -0.01179 249 C 16 pz -0.12249 0.23266 250 C 16 dxx 0.00032 0.00036 251 C 16 dxy -0.00018 -0.00021 252 C 16 dyy -0.00002 0.00001 253 C 16 dxz 0.00884 0.01213 254 C 16 dyz -0.00517 -0.00022 255 C 16 dzz -0.00026 -0.00034 256 C 17 s -0.00026 -0.00019 257 C 17 s 0.00072 0.00056 258 C 17 px -0.00108 -0.00195 259 C 17 py 0.00016 0.00192 260 C 17 pz -0.05719 -0.18040 261 C 17 s 0.00086 -0.00282 262 C 17 px -0.00164 -0.00050 263 C 17 py 0.00194 0.00772 264 C 17 pz -0.08594 -0.24661 265 C 17 dxx -0.00025 0.00017 266 C 17 dxy 0.00007 -0.00018 267 C 17 dyy 0.00004 -0.00002 268 C 17 dxz -0.01038 0.00868 269 C 17 dyz -0.00540 0.00020 270 C 17 dzz 0.00022 -0.00018 271 C 18 s 0.00012 0.00012 272 C 18 s -0.00023 -0.00019 273 C 18 px 0.00234 0.00008 274 C 18 py -0.00029 -0.00104 275 C 18 pz 0.14427 0.00029 276 C 18 s -0.00139 -0.00187 277 C 18 px 0.00626 0.00405 278 C 18 py -0.00011 0.00728 279 C 18 pz 0.18977 0.01359 280 C 18 dxx -0.00056 0.00003 281 C 18 dxy 0.00017 -0.00019 282 C 18 dyy 0.00006 0.00012 283 C 18 dxz -0.01291 -0.00002 284 C 18 dyz 0.00236 -0.01911 285 C 18 dzz 0.00045 -0.00017 286 C 19 s 0.00002 0.00025 287 C 19 s 0.00012 -0.00078 288 C 19 px -0.00255 0.00271 289 C 19 py -0.00008 0.00009 290 C 19 pz -0.14730 0.19640 291 C 19 s -0.00419 0.00110 292 C 19 px -0.00668 -0.00621 293 C 19 py -0.00008 0.00026 294 C 19 pz -0.18675 0.24654 295 C 19 dxx -0.00047 -0.00029 296 C 19 dxy -0.00001 0.00000 297 C 19 dyy -0.00018 0.00004 298 C 19 dxz -0.01841 -0.01211 299 C 19 dyz -0.00000 -0.00000 300 C 19 dzz 0.00060 0.00027 301 C 20 s 0.00012 0.00012 302 C 20 s -0.00022 -0.00019 303 C 20 px 0.00238 0.00010 304 C 20 py 0.00045 0.00108 305 C 20 pz 0.14428 0.00029 306 C 20 s -0.00148 -0.00156 307 C 20 px 0.00628 0.00409 308 C 20 py 0.00041 -0.00729 309 C 20 pz 0.18977 0.01359 310 C 20 dxx -0.00056 0.00003 311 C 20 dxy -0.00018 0.00019 312 C 20 dyy 0.00005 0.00016 313 C 20 dxz -0.01291 -0.00002 314 C 20 dyz -0.00236 0.01911 315 C 20 dzz 0.00046 -0.00020 316 C 21 s -0.00028 -0.00021 317 C 21 s 0.00074 0.00057 318 C 21 px -0.00106 -0.00197 319 C 21 py -0.00022 -0.00211 320 C 21 pz -0.05720 -0.18041 321 C 21 s 0.00112 -0.00263 322 C 21 px -0.00160 -0.00035 323 C 21 py -0.00192 -0.00821 324 C 21 pz -0.08594 -0.24661 325 C 21 dxx -0.00025 0.00018 326 C 21 dxy -0.00009 0.00019 327 C 21 dyy 0.00005 -0.00003 328 C 21 dxz -0.01038 0.00868 329 C 21 dyz 0.00540 -0.00020 330 C 21 dzz 0.00021 -0.00019 331 C 22 s -0.00007 0.00046 332 C 22 s 0.00025 -0.00125 333 C 22 px -0.00085 0.00121 334 C 22 py -0.00136 0.00304 335 C 22 pz -0.09044 0.15426 336 C 22 s 0.00158 0.00053 337 C 22 px 0.00020 0.00642 338 C 22 py -0.00284 0.01270 339 C 22 pz -0.12249 0.23266 340 C 22 dxx 0.00033 0.00037 341 C 22 dxy 0.00020 0.00023 342 C 22 dyy -0.00002 0.00002 343 C 22 dxz 0.00884 0.01213 344 C 22 dyz 0.00517 0.00022 345 C 22 dzz -0.00028 -0.00035 346 H 1 s -0.00054 0.00009 347 H 1 s -0.00244 0.00702 348 H 2 s -0.00037 -0.00005 349 H 2 s -0.00176 -0.00057 350 C 23 s 0.00021 -0.00011 351 C 23 s -0.00105 -0.00028 352 C 23 px 0.00312 0.00011 353 C 23 py 0.00066 -0.00003 354 C 23 pz 0.09409 -0.00044 355 C 23 s 0.00390 0.00487 356 C 23 px 0.00363 0.00232 357 C 23 py 0.00345 0.00367 358 C 23 pz 0.09600 -0.00411 359 C 23 dxx 0.00066 -0.00009 360 C 23 dxy 0.00028 0.00016 361 C 23 dyy 0.00013 0.00003 362 C 23 dxz 0.01536 -0.00011 363 C 23 dyz 0.00029 0.00135 364 C 23 dzz -0.00075 -0.00005 365 N 2 s -0.00046 0.00009 366 N 2 s 0.00159 0.00018 367 N 2 px -0.00258 -0.00066 368 N 2 py -0.00008 -0.00001 369 N 2 pz -0.12112 -0.01800 370 N 2 s -0.00105 -0.00456 371 N 2 px -0.00603 -0.00279 372 N 2 py -0.00011 0.00001 373 N 2 pz -0.14047 -0.00325 374 N 2 dxx 0.00052 0.00016 375 N 2 dxy 0.00000 0.00000 376 N 2 dyy -0.00018 0.00005 377 N 2 dxz 0.00804 0.00187 378 N 2 dyz 0.00000 -0.00000 379 N 2 dzz -0.00018 0.00001 380 C 24 s 0.00021 -0.00011 381 C 24 s -0.00105 -0.00027 382 C 24 px 0.00310 0.00013 383 C 24 py -0.00053 0.00003 384 C 24 pz 0.09408 -0.00046 385 C 24 s 0.00389 0.00487 386 C 24 px 0.00359 0.00235 387 C 24 py -0.00338 -0.00367 388 C 24 pz 0.09599 -0.00413 389 C 24 dxx 0.00066 -0.00008 390 C 24 dxy -0.00026 -0.00016 391 C 24 dyy 0.00013 0.00003 392 C 24 dxz 0.01536 -0.00011 393 C 24 dyz -0.00029 -0.00134 394 C 24 dzz -0.00075 -0.00004 395 O 1 s -0.00004 -0.00009 396 O 1 s 0.00016 0.00011 397 O 1 px -0.00329 0.00075 398 O 1 py 0.00076 0.00002 399 O 1 pz -0.08738 0.01113 400 O 1 s 0.00014 0.00171 401 O 1 px -0.00323 0.00044 402 O 1 py 0.00128 -0.00005 403 O 1 pz -0.09131 0.00471 404 O 1 dxx 0.00008 -0.00007 405 O 1 dxy 0.00003 -0.00001 406 O 1 dyy -0.00007 -0.00004 407 O 1 dxz 0.00107 -0.00070 408 O 1 dyz 0.00153 -0.00064 409 O 1 dzz 0.00003 0.00003 410 H 3 s -0.00095 -0.00007 411 H 3 s -0.00214 -0.00070 412 O 2 s -0.00004 -0.00009 413 O 2 s 0.00016 0.00012 414 O 2 px -0.00332 0.00078 415 O 2 py -0.00088 -0.00001 416 O 2 pz -0.08739 0.01111 417 O 2 s 0.00011 0.00170 418 O 2 px -0.00327 0.00045 419 O 2 py -0.00141 0.00004 420 O 2 pz -0.09132 0.00470 421 O 2 dxx 0.00008 -0.00007 422 O 2 dxy -0.00003 0.00001 423 O 2 dyy -0.00007 -0.00004 424 O 2 dxz 0.00107 -0.00070 425 O 2 dyz -0.00153 0.00064 426 O 2 dzz 0.00004 0.00003 427 H 4 s -0.00036 -0.00005 428 H 4 s -0.00175 -0.00053 429 H 5 s -0.00051 0.00012 430 H 5 s -0.00227 0.00653 431 H 6 s 0.00067 0.00071 432 H 6 s 0.00327 -0.00289 433 H 7 s 0.00080 -0.00054 434 H 7 s 0.00177 -0.00102 435 O 3 s 0.00006 -0.00018 436 O 3 s -0.00016 0.00024 437 O 3 px 0.00466 -0.00152 438 O 3 py -0.00016 -0.00023 439 O 3 pz -0.08774 0.01099 440 O 3 s -0.00040 0.00310 441 O 3 px 0.00480 -0.00120 442 O 3 py -0.00025 0.00035 443 O 3 pz -0.09161 0.00465 444 O 3 dxx 0.00008 -0.00009 445 O 3 dxy 0.00008 -0.00008 446 O 3 dyy -0.00003 -0.00007 447 O 3 dxz -0.00107 0.00069 448 O 3 dyz -0.00153 0.00063 449 O 3 dzz -0.00006 0.00004 450 H 8 s 0.00036 0.00040 451 H 8 s 0.00167 0.00039 452 O 4 s 0.00006 -0.00018 453 O 4 s -0.00015 0.00026 454 O 4 px 0.00472 -0.00156 455 O 4 py 0.00030 0.00022 456 O 4 pz -0.08773 0.01103 457 O 4 s -0.00047 0.00309 458 O 4 px 0.00487 -0.00123 459 O 4 py 0.00040 -0.00034 460 O 4 pz -0.09161 0.00469 461 O 4 dxx 0.00008 -0.00009 462 O 4 dxy -0.00008 0.00008 463 O 4 dyy -0.00004 -0.00006 464 O 4 dxz -0.00107 0.00069 465 O 4 dyz 0.00153 -0.00063 466 O 4 dzz -0.00005 0.00004 467 H 9 s 0.00064 0.00068 468 H 9 s 0.00312 -0.00239 469 H 10 s 0.00079 -0.00054 470 H 10 s 0.00176 -0.00106 ======= MOLECULAR ORBITALS IN MOLDEN FORMAT ======= [Molden Format] [Atoms] (Angs) C 1 6 2.87010863 2.41935737 -0.03740809 C 2 6 1.46997802 2.42432071 -0.05644651 C 3 6 0.73678021 1.24650619 -0.05336577 C 4 6 1.43401739 0.00007175 -0.04917172 C 5 6 2.85596672 0.00004501 -0.02996343 C 6 6 3.56129349 1.22867699 -0.01547738 C 7 6 5.04055036 1.24527492 0.04164786 N 8 7 5.65018642 -0.00001621 0.06520964 C 9 6 5.04056055 -1.24530296 0.03989989 C 10 6 3.56125136 -1.22863495 -0.01673777 C 11 6 2.86997410 -2.41923228 -0.03969853 C 12 6 1.46982984 -2.42436972 -0.05824483 C 13 6 0.73685274 -1.24641930 -0.05384050 C 14 6 -0.73752495 -1.24641806 -0.04432906 C 15 6 -1.43332767 0.00004120 -0.04056785 C 16 6 -0.73761009 1.24653226 -0.04486485 C 17 6 -1.46982372 2.42392320 -0.02534900 C 18 6 -2.87040598 2.41959317 -0.00613040 C 19 6 -3.56017643 1.22862275 -0.00421705 C 20 6 -2.85479538 0.00001190 -0.01976483 C 21 6 -3.56001732 -1.22866443 -0.00290351 C 22 6 -2.87019871 -2.41960626 -0.00366046 C 23 6 -1.46961901 -2.42386400 -0.02335684 H 24 1 -0.96405581 -3.38712073 -0.01084869 H 25 1 -3.43295579 -3.35319301 0.01765346 C 26 6 -5.04178509 -1.24505332 0.03127718 N 27 7 -5.65171424 -0.00009561 0.02716378 C 28 6 -5.04196801 1.24496102 0.02964478 O 29 8 -5.70702317 2.26153797 0.06599295 H 30 1 -6.66573236 -0.00013941 0.06180711 O 31 8 -5.70670074 -2.26166396 0.06920230 H 32 1 -3.43322464 3.35316794 0.01397499 H 33 1 -0.96435883 3.38723736 -0.01375467 H 34 1 0.96301727 -3.38710346 -0.06600212 H 35 1 3.43310934 -3.35296527 -0.03394488 O 36 8 5.70781925 -2.26177659 0.07252343 H 37 1 6.66413872 -0.00005875 0.10559288 O 38 8 5.70776259 2.26171965 0.07616604 H 39 1 0.96320711 3.38707445 -0.06347186 H 40 1 3.43321994 3.35310827 -0.03052585 [GTO] 1 0 S 6 1.000000 3.04752490E+03 1.83470000E-03 4.57369510E+02 1.40373000E-02 1.03948690E+02 6.88426000E-02 2.92101550E+01 2.32184400E-01 9.28666300E+00 4.67941300E-01 3.16392700E+00 3.62312000E-01 SP 3 1.000000 7.86827240E+00 -1.19332400E-01 6.89991000E-02 1.88128850E+00 -1.60854200E-01 3.16424000E-01 5.44249300E-01 1.14345640E+00 7.44308300E-01 SP 1 1.000000 1.68714400E-01 1.00000000E+00 1.00000000E+00 D 1 1.000000 8.00000000E-01 1.00000000E+00 2 0 S 6 1.000000 3.04752490E+03 1.83470000E-03 4.57369510E+02 1.40373000E-02 1.03948690E+02 6.88426000E-02 2.92101550E+01 2.32184400E-01 9.28666300E+00 4.67941300E-01 3.16392700E+00 3.62312000E-01 SP 3 1.000000 7.86827240E+00 -1.19332400E-01 6.89991000E-02 1.88128850E+00 -1.60854200E-01 3.16424000E-01 5.44249300E-01 1.14345640E+00 7.44308300E-01 SP 1 1.000000 1.68714400E-01 1.00000000E+00 1.00000000E+00 D 1 1.000000 8.00000000E-01 1.00000000E+00 3 0 S 6 1.000000 3.04752490E+03 1.83470000E-03 4.57369510E+02 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9.962165745973e-06 397 1.139359926489e-03 398 -7.186171249282e-05 399 2.490572074048e-02 400 1.897039479995e-03 401 8.758069759149e-04 402 -3.011396300697e-04 403 1.973418647228e-02 404 -9.483994103889e-05 405 -2.399287433371e-05 406 2.150444774007e-05 407 -1.764024173292e-06 408 -9.337333323799e-04 409 -7.531844560096e-04 410 -1.584648938199e-04 411 -1.315879876599e-03 412 -6.448083826908e-05 413 1.385885837586e-05 414 1.169272232333e-03 415 1.016581602059e-04 416 2.491250007242e-02 417 1.910459260130e-03 418 9.054452449979e-04 419 3.207223951143e-04 420 1.973870121738e-02 421 -9.483023983120e-05 422 -2.138938513848e-05 423 2.095202288516e-05 424 8.285152490741e-07 425 -9.340134922275e-04 426 7.531181938840e-04 427 -6.597490841922e-05 428 -6.492353817912e-05 429 8.030162356340e-04 430 -1.951485730619e-03 431 -5.700901577524e-04 432 -4.223450446177e-03 433 5.560574411071e-04 434 1.453294876381e-03 435 2.135108059417e-04 436 -2.162223097057e-04 437 2.258800693294e-03 438 1.729611554745e-04 439 -2.497265524386e-02 440 -3.935869095914e-03 441 2.161575205934e-03 442 -5.009625266935e-04 443 -1.977118934075e-02 444 1.457070292630e-04 445 1.094072131311e-04 446 -1.533184960089e-05 447 9.499484543720e-05 448 -9.327346037414e-04 449 -7.509571775268e-04 450 -5.090600447432e-04 451 -7.181406056578e-04 452 2.154072300585e-04 453 -2.243952162900e-04 454 2.305125104625e-03 455 -1.446172745242e-04 456 -2.501640702446e-02 457 -3.955860682030e-03 458 2.205110410961e-03 459 5.178397472528e-04 460 -1.981440352879e-02 461 1.451852171270e-04 462 1.061467752139e-04 463 -1.621316260420e-05 464 -9.473088197930e-05 465 -9.329644360134e-04 466 7.509564996196e-04 467 -5.750683728393e-04 468 -3.910713477524e-03 469 5.604711618768e-04 470 1.425702440510e-03 ======= END OF MOLDEN-FORMAT MOLECULAR ORBITALS ======= Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.212407 2 C -0.237315 3 C 0.075368 4 C 0.026978 5 C 0.044889 6 C -0.053732 7 C 0.651593 8 N -0.778683 9 C 0.651595 10 C -0.053615 11 C -0.212554 12 C -0.237151 13 C 0.075220 14 C 0.077333 15 C 0.026619 16 C 0.077387 17 C -0.237933 18 C -0.212605 19 C -0.054433 20 C 0.044733 21 C -0.054471 22 C -0.212579 23 C -0.237946 24 H 0.194504 25 H 0.222376 26 C 0.651974 27 N -0.778581 28 C 0.651987 29 O -0.475887 30 H 0.378402 31 O -0.475892 32 H 0.222372 33 H 0.194510 34 H 0.194404 35 H 0.222266 36 O -0.476932 37 H 0.378493 38 O -0.476940 39 H 0.194360 40 H 0.222294 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) -0.0000 Dipole Moment (Debye) X -0.0548 Y 0.0001 Z -0.1973 Tot 0.2048 Quadrupole Moments (Debye-Ang) XX -207.0777 XY 0.0010 YY -163.3092 XZ -0.0725 YZ -0.0027 ZZ -167.4760 Octopole Moments (Debye-Ang^2) XXX -2.1859 XXY -0.0005 XYY -0.3318 YYY 0.0046 XXZ -4.7097 XYZ -0.1019 YYZ -2.4142 XZZ -0.0240 YZZ -0.0019 ZZZ 2.4014 Hexadecapole Moments (Debye-Ang^3) XXXX -14810.3744 XXXY 0.1102 XXYY -3658.6248 XYYY 0.0097 YYYY -2959.5400 XXXZ 4.9066 XXYZ -0.0673 XYYZ -2.6388 YYYZ -0.0215 XXZZ -2294.7284 XYZZ -0.0247 YYZZ -586.1588 XZZZ 1.1065 YZZZ 0.0051 ZZZZ -163.5581 ----------------------------------------------------------------- Archival summary: 1\1\compute19\SP\ProcedureUnspecified\6-31G*\422410\yc4445\TueFeb815:26:032022TueFeb815:26:032022\0\\#,ProcedureUnspecified,6-31G*,\\0,1\C\C,1,1.42162\C,2,1.41678,1,119.861\C,3,1.3763,2,120.062,1,0.144224,0\H,4,1.09029,3,118.832,2,179.51,0\C,4,1.40072,3,120.252,2,-0.108205,0\H,6,1.08794,4,117.851,3,179.263,0\C,6,1.38664,4,121.704,3,-0.0874977,0\C,2,1.41679,1,119.865,3,179.451,0\C,9,1.3763,2,120.058,1,-0.149903,0\H,10,1.09029,9,118.831,2,-179.523,0\C,10,1.40072,9,120.253,2,0.0910748,0\H,12,1.08794,10,117.85,9,-179.26,0\C,12,1.38664,10,121.706,9,0.0959251,0\C,8,1.47441,6,121.874,4,179.485,0\C,15,1.38739,8,121.892,6,0.774875,0\H,16,1.08801,15,120.345,8,0.689036,0\C,16,1.40028,15,121.676,8,-178.674,0\H,18,1.09042,16,120.885,15,179.42,0\C,18,1.37692,16,120.357,15,-0.0191869,0\C,20,1.41678,18,119.987,16,-0.849191,0\C,21,1.41677,20,120.275,18,-179.579,0\C,22,1.37693,21,119.989,20,179.569,0\H,23,1.09043,22,118.761,21,-179.71,0\C,23,1.40027,22,120.345,21,0.834768,0\H,25,1.08801,23,117.967,22,179.404,0\C,25,1.38738,23,121.694,22,0.0291495,0\C,21,1.42208,20,119.862,18,0.826594,0\C,22,1.48045,21,120.501,20,-1.26008,0\O,29,1.21636,22,123.956,21,-178.905,0\N,29,1.38671,22,115.459,21,0.597219,0\H,31,1.01476,29,116.103,22,-179.923,0\C,31,1.38673,29,127.796,22,0.0933369,0\O,33,1.21635,31,120.583,29,-179.64,0\C,3,1.48225,2,120.495,1,179.443,0\O,35,1.21534,3,123.841,2,-178.746,0\N,35,1.38634,3,115.456,2,0.804232,0\H,37,1.01461,35,116.076,3,-179.283,0\C,37,1.38635,35,127.806,3,-1.80609,0\O,39,1.21534,37,120.703,35,-177.773,0\\\@ Total job time: 162.85s(wall), 2321.80s(cpu) Tue Feb 8 15:26:03 2022 ======= MOLDEN-FORMATTED INPUT FILE FOLLOWS ======= [Molden Format] [Atoms] (Angs) C 1 6 2.87010863 2.41935737 -0.03740809 C 2 6 1.46997802 2.42432071 -0.05644651 C 3 6 0.73678021 1.24650619 -0.05336577 C 4 6 1.43401739 0.00007175 -0.04917172 C 5 6 2.85596672 0.00004501 -0.02996343 C 6 6 3.56129349 1.22867699 -0.01547738 C 7 6 5.04055036 1.24527492 0.04164786 N 8 7 5.65018642 -0.00001621 0.06520964 C 9 6 5.04056055 -1.24530296 0.03989989 C 10 6 3.56125136 -1.22863495 -0.01673777 C 11 6 2.86997410 -2.41923228 -0.03969853 C 12 6 1.46982984 -2.42436972 -0.05824483 C 13 6 0.73685274 -1.24641930 -0.05384050 C 14 6 -0.73752495 -1.24641806 -0.04432906 C 15 6 -1.43332767 0.00004120 -0.04056785 C 16 6 -0.73761009 1.24653226 -0.04486485 C 17 6 -1.46982372 2.42392320 -0.02534900 C 18 6 -2.87040598 2.41959317 -0.00613040 C 19 6 -3.56017643 1.22862275 -0.00421705 C 20 6 -2.85479538 0.00001190 -0.01976483 C 21 6 -3.56001732 -1.22866443 -0.00290351 C 22 6 -2.87019871 -2.41960626 -0.00366046 C 23 6 -1.46961901 -2.42386400 -0.02335684 H 24 1 -0.96405581 -3.38712073 -0.01084869 H 25 1 -3.43295579 -3.35319301 0.01765346 C 26 6 -5.04178509 -1.24505332 0.03127718 N 27 7 -5.65171424 -0.00009561 0.02716378 C 28 6 -5.04196801 1.24496102 0.02964478 O 29 8 -5.70702317 2.26153797 0.06599295 H 30 1 -6.66573236 -0.00013941 0.06180711 O 31 8 -5.70670074 -2.26166396 0.06920230 H 32 1 -3.43322464 3.35316794 0.01397499 H 33 1 -0.96435883 3.38723736 -0.01375467 H 34 1 0.96301727 -3.38710346 -0.06600212 H 35 1 3.43310934 -3.35296527 -0.03394488 O 36 8 5.70781925 -2.26177659 0.07252343 H 37 1 6.66413872 -0.00005875 0.10559288 O 38 8 5.70776259 2.26171965 0.07616604 H 39 1 0.96320711 3.38707445 -0.06347186 H 40 1 3.43321994 3.35310827 -0.03052585 [GTO] 1 0 S 6 1.000000 3.04752490E+03 1.83470000E-03 4.57369510E+02 1.40373000E-02 1.03948690E+02 6.88426000E-02 2.92101550E+01 2.32184400E-01 9.28666300E+00 4.67941300E-01 3.16392700E+00 3.62312000E-01 SP 3 1.000000 7.86827240E+00 -1.19332400E-01 6.89991000E-02 1.88128850E+00 -1.60854200E-01 3.16424000E-01 5.44249300E-01 1.14345640E+00 7.44308300E-01 SP 1 1.000000 1.68714400E-01 1.00000000E+00 1.00000000E+00 D 1 1.000000 8.00000000E-01 1.00000000E+00 2 0 S 6 1.000000 3.04752490E+03 1.83470000E-03 4.57369510E+02 1.40373000E-02 1.03948690E+02 6.88426000E-02 2.92101550E+01 2.32184400E-01 9.28666300E+00 4.67941300E-01 3.16392700E+00 3.62312000E-01 SP 3 1.000000 7.86827240E+00 -1.19332400E-01 6.89991000E-02 1.88128850E+00 -1.60854200E-01 3.16424000E-01 5.44249300E-01 1.14345640E+00 7.44308300E-01 SP 1 1.000000 1.68714400E-01 1.00000000E+00 1.00000000E+00 D 1 1.000000 8.00000000E-01 1.00000000E+00 3 0 S 6 1.000000 3.04752490E+03 1.83470000E-03 4.57369510E+02 1.40373000E-02 1.03948690E+02 6.88426000E-02 2.92101550E+01 2.32184400E-01 9.28666300E+00 4.67941300E-01 3.16392700E+00 3.62312000E-01 SP 3 1.000000 7.86827240E+00 -1.19332400E-01 6.89991000E-02 1.88128850E+00 -1.60854200E-01 3.16424000E-01 5.44249300E-01 1.14345640E+00 7.44308300E-01 SP 1 1.000000 1.68714400E-01 1.00000000E+00 1.00000000E+00 D 1 1.000000 8.00000000E-01 1.00000000E+00 4 0 S 6 1.000000 3.04752490E+03 1.83470000E-03 4.57369510E+02 1.40373000E-02 1.03948690E+02 6.88426000E-02 2.92101550E+01 2.32184400E-01 9.28666300E+00 4.67941300E-01 3.16392700E+00 3.62312000E-01 SP 3 1.000000 7.86827240E+00 -1.19332400E-01 6.89991000E-02 1.88128850E+00 -1.60854200E-01 3.16424000E-01 5.44249300E-01 1.14345640E+00 7.44308300E-01 SP 1 1.000000 1.68714400E-01 1.00000000E+00 1.00000000E+00 D 1 1.000000 8.00000000E-01 1.00000000E+00 5 0 S 6 1.000000 3.04752490E+03 1.83470000E-03 4.57369510E+02 1.40373000E-02 1.03948690E+02 6.88426000E-02 2.92101550E+01 2.32184400E-01 9.28666300E+00 4.67941300E-01 3.16392700E+00 3.62312000E-01 SP 3 1.000000 7.86827240E+00 -1.19332400E-01 6.89991000E-02 1.88128850E+00 -1.60854200E-01 3.16424000E-01 5.44249300E-01 1.14345640E+00 7.44308300E-01 SP 1 1.000000 1.68714400E-01 1.00000000E+00 1.00000000E+00 D 1 1.000000 8.00000000E-01 1.00000000E+00 6 0 S 6 1.000000 3.04752490E+03 1.83470000E-03 4.57369510E+02 1.40373000E-02 1.03948690E+02 6.88426000E-02 2.92101550E+01 2.32184400E-01 9.28666300E+00 4.67941300E-01 3.16392700E+00 3.62312000E-01 SP 3 1.000000 7.86827240E+00 -1.19332400E-01 6.89991000E-02 1.88128850E+00 -1.60854200E-01 3.16424000E-01 5.44249300E-01 1.14345640E+00 7.44308300E-01 SP 1 1.000000 1.68714400E-01 1.00000000E+00 1.00000000E+00 D 1 1.000000 8.00000000E-01 1.00000000E+00 7 0 S 6 1.000000 3.04752490E+03 1.83470000E-03 4.57369510E+02 1.40373000E-02 1.03948690E+02 6.88426000E-02 2.92101550E+01 2.32184400E-01 9.28666300E+00 4.67941300E-01 3.16392700E+00 3.62312000E-01 SP 3 1.000000 7.86827240E+00 -1.19332400E-01 6.89991000E-02 1.88128850E+00 -1.60854200E-01 3.16424000E-01 5.44249300E-01 1.14345640E+00 7.44308300E-01 SP 1 1.000000 1.68714400E-01 1.00000000E+00 1.00000000E+00 D 1 1.000000 8.00000000E-01 1.00000000E+00 8 0 S 6 1.000000 4.17351100E+03 1.83480000E-03 6.27457900E+02 1.39950000E-02 1.42902100E+02 6.85870000E-02 4.02343300E+01 2.32241000E-01 1.28202100E+01 4.69070000E-01 4.39043700E+00 3.60455000E-01 SP 3 1.000000 1.16263580E+01 -1.14961000E-01 6.75800000E-02 2.71628000E+00 -1.69118000E-01 3.23907000E-01 7.72218000E-01 1.14585200E+00 7.40895000E-01 SP 1 1.000000 2.12031300E-01 1.00000000E+00 1.00000000E+00 D 1 1.000000 8.00000000E-01 1.00000000E+00 9 0 S 6 1.000000 3.04752490E+03 1.83470000E-03 4.57369510E+02 1.40373000E-02 1.03948690E+02 6.88426000E-02 2.92101550E+01 2.32184400E-01 9.28666300E+00 4.67941300E-01 3.16392700E+00 3.62312000E-01 SP 3 1.000000 7.86827240E+00 -1.19332400E-01 6.89991000E-02 1.88128850E+00 -1.60854200E-01 3.16424000E-01 5.44249300E-01 1.14345640E+00 7.44308300E-01 SP 1 1.000000 1.68714400E-01 1.00000000E+00 1.00000000E+00 D 1 1.000000 8.00000000E-01 1.00000000E+00 10 0 S 6 1.000000 3.04752490E+03 1.83470000E-03 4.57369510E+02 1.40373000E-02 1.03948690E+02 6.88426000E-02 2.92101550E+01 2.32184400E-01 9.28666300E+00 4.67941300E-01 3.16392700E+00 3.62312000E-01 SP 3 1.000000 7.86827240E+00 -1.19332400E-01 6.89991000E-02 1.88128850E+00 -1.60854200E-01 3.16424000E-01 5.44249300E-01 1.14345640E+00 7.44308300E-01 SP 1 1.000000 1.68714400E-01 1.00000000E+00 1.00000000E+00 D 1 1.000000 8.00000000E-01 1.00000000E+00 11 0 S 6 1.000000 3.04752490E+03 1.83470000E-03 4.57369510E+02 1.40373000E-02 1.03948690E+02 6.88426000E-02 2.92101550E+01 2.32184400E-01 9.28666300E+00 4.67941300E-01 3.16392700E+00 3.62312000E-01 SP 3 1.000000 7.86827240E+00 -1.19332400E-01 6.89991000E-02 1.88128850E+00 -1.60854200E-01 3.16424000E-01 5.44249300E-01 1.14345640E+00 7.44308300E-01 SP 1 1.000000 1.68714400E-01 1.00000000E+00 1.00000000E+00 D 1 1.000000 8.00000000E-01 1.00000000E+00 12 0 S 6 1.000000 3.04752490E+03 1.83470000E-03 4.57369510E+02 1.40373000E-02 1.03948690E+02 6.88426000E-02 2.92101550E+01 2.32184400E-01 9.28666300E+00 4.67941300E-01 3.16392700E+00 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Have a nice day. * * * *************************************************************