Interpretacion Resultados

Running Job 1 of 1 input
qchem input_5777.0 /aimm/scratch/qchem5777/ 0

/home/epif/aimm/qcprog.exe_s input_5777.0 /aimm/scratch/qchem5777/
8388608
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. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, 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, K. D. Fenk, 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,
E. Livshits, 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, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, 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 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).

http://arma.sourceforge.net/
Q-Chem begins on Wed Aug 4 04:36:02 2021
Host: iqmol
0
Scratch files written to /aimm/scratch/qchem5777//

Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6466
Processing $rem in /opt/qchem/qc521/config/preferences:
MEM_TOTAL 2000
NAlpha2: 36
NElect 36
Mult 1
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$molecule
0 1
C 0.0000000 0.0000000 1.2112049
C 1.1745870 0.0000000 0.2681142
C -1.1745870 0.0000000 0.2681142
C 0.7383151 0.0000000 -0.9865545
C -0.7383151 0.0000000 -0.9865545
H 0.0000000 0.8738999 1.8608632
H 0.0000000 -0.8738999 1.8608632
H 2.1981008 0.0000000 0.5916715
H -2.1981008 0.0000000 0.5916715
H 1.3449758 0.0000000 -1.8728939
H -1.3449758 0.0000000 -1.8728939
@H -0.0173306 0.0722679 0.0465847
$end
$rem
BASIS = 6-31G*
GUI = 0
METHOD = HF
MOPROP = 1
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.0000000000 0.0000000000 1.2112049000
2 C 1.1745870000 0.0000000000 0.2681142000
3 C -1.1745870000 0.0000000000 0.2681142000
4 C 0.7383151000 0.0000000000 -0.9865545000
5 C -0.7383151000 0.0000000000 -0.9865545000
6 H 0.0000000000 0.8738999000 1.8608632000
7 H 0.0000000000 -0.8738999000 1.8608632000
8 H 2.1981008000 0.0000000000 0.5916715000
9 H -2.1981008000 0.0000000000 0.5916715000
10 H 1.3449758000 0.0000000000 -1.8728939000
11 H -1.3449758000 0.0000000000 -1.8728939000
12 GH -0.0173306000 0.0722679000 0.0465847000
----------------------------------------------------------------
Nuclear Repulsion Energy = 157.40712018 hartrees
There are 18 alpha and 18 beta electrons
Requested basis set is 6-31G(d)
There are 34 shells and 89 basis functions
Total QAlloc Memory Limit 2000 MB

Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)

C ( 1) C ( 2) C ( 3) C ( 4) C ( 5) H ( 6)
C ( 2) 1.506345
C ( 3) 1.506345 2.349174
C ( 4) 2.318460 1.328355 2.287660
C ( 5) 2.318460 2.287660 1.328355 1.476630
H ( 6) 1.088925 2.163378 2.163378 3.068648 3.068648
H ( 7) 1.088925 2.163378 2.163378 3.068648 3.068648 1.747800
H ( 8) 2.283740 1.073438 3.388172 2.149831 3.333667 2.684436
H ( 9) 2.283740 3.388172 1.073438 3.333667 2.149831 2.684436
H ( 10) 3.364614 2.147777 3.306375 1.074074 2.264001 4.063693
H ( 11) 3.364614 3.306375 2.147777 2.264001 1.074074 4.063693
GH( 12) 1.166989 1.214482 1.180483 1.282030 1.261910 1.983563
H ( 7) H ( 8) H ( 9) H ( 10) H ( 11)
H ( 8) 2.684436
H ( 9) 2.684436 4.396202
H ( 10) 4.063693 2.608046 4.315956
H ( 11) 4.063693 4.315956 2.608046 2.689952
GH( 12) 2.046250 2.282647 2.249022 2.354888 2.335008
A cutoff of 1.0D-08 yielded 571 shell pairs

There are 4116 function pairs
Smallest overlap matrix eigenvalue = 8.68E-04
Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e-01
Standard Electronic Orientation quadrupole field applied

Nucleus-field energy = -0.0000000015 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 36.000000 electrons
A restricted Hartree-Fock SCF calculation will be
performed using Pulay DIIS extrapolation
SCF converges when DIIS error is below 1.0E-05
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -194.8342944338 9.01E-02
2 -192.7339976964 6.16E-03
3 -192.7870520167 1.80E-03
4 -192.7915925278 7.42E-04
5 -192.7922652472 1.13E-04
6 -192.7922933071 5.38E-05
7 -192.7922991131 1.31E-05
8 -192.7922997460 3.05E-06 Convergence criterion met
---------------------------------------
SCF time: CPU 1.46 s wall 1.46 s
SCF energy in the final basis set = -192.79229975
Total energy in the final basis set = -192.79229975
====================================================
=== ===
=== MO-based Calculation of Properties ===
=== ===
=== J. Kussmann, C. Ochsenfeld ===
=== ===
====================================================
WARNING: SYMMETRY USAGE disabled in MO-CPSCF for now...

MakeEFS time: CPU 0.01 s wall 0.01 s
DIIS-Info:
starting crit.: 1.0e+00
Max. dimension of DIIS-subspace: 15
Mode: cyclic vector sampling, shifting vectors if max. dimension is reached.
+++++++++++++++
++++ CPSCF ++++
+++++++++++++++
ConvCrit: 1.0e-06 Max. Iter: 50

Treat Bx/By/Bz together...
---------------------------------------------------------------------------------
-------
Iter Error Bx Error By Error Bz
Converged
---------------------------------------------------------------------------------
-------
0 10000000000.0000000000 (max. difference)
======================================================
Intermediate isotropic shifts
======================================================
ATOM ISOTROPIC DIFF
------------------------------------------------
Atom C 1 -80.59058247 -267.90300914
Atom C 2 -157.55477054 -283.94711385
Atom C 3 -157.56224743 -283.93633862
Atom C 4 -158.16303784 -282.87516733
Atom C 5 -158.17440829 -282.86717059
Atom H 6 4.36279588 -26.36063268
Atom H 7 4.44309751 -26.24763591
Atom H 8 1.05520837 -26.58422935
Atom H 9 1.06636497 -26.57078852
Atom H 10 1.01334489 -26.33155274
Atom H 11 1.01638126 -26.32755531
Atom GH 12 -7.28204433 -21.03887814
max. difference: -283.94711385 (Nuc. 2) max. difference (1H): -

283.94711385 (Nuc. 2)
======================================================
1 283.9471138480 (max. difference)

======================================================
======================================================
ATOM ISOTROPIC DIFF
------------------------------------------------
Atom C 1 -86.25976999 -5.66918752
Atom C 2 -170.60185670 -13.04708616
Atom C 3 -170.60877846 -13.04653103
Atom C 4 -170.55294367 -12.38990583
Atom C 5 -170.56329578 -12.38888750
Atom H 6 4.28107890 -0.08171698
Atom H 7 4.36243453 -0.08066298
Atom H 8 0.79504422 -0.26016416
Atom H 9 0.80651362 -0.25985135
Atom H 10 0.80151101 -0.21183388
Atom H 11 0.80469265 -0.21168861
Atom GH 12 -9.55607965 -2.27403532

13.04708616 (Nuc. 2)
======================================================
2 13.0470861589 (max. difference)
======================================================
======================================================
ATOM ISOTROPIC DIFF
------------------------------------------------
Atom C 1 -90.32095264 -4.06118265
Atom C 2 -182.28226130 -11.68040460
Atom C 3 -182.28864372 -11.67986526
Atom C 4 -181.43374196 -10.88079829
Atom C 5 -181.44299740 -10.87970161
Atom H 6 4.25311327 -0.02796562
Atom H 7 4.33627096 -0.02616357
Atom H 8 0.48080650 -0.31423772
Atom H 9 0.49246411 -0.31404951
Atom H 10 0.56070149 -0.24080952
Atom H 11 0.56398892 -0.24070373
Atom GH 12 -11.16252534 -1.60644569

11.68040460 (Nuc. 2)
======================================================
3 11.6804046005 (max. difference)
======================================================
======================================================
ATOM ISOTROPIC DIFF
------------------------------------------------
Atom C 1 -91.20246709 -0.88151445
Atom C 2 -186.11985108 -3.83758979
Atom C 3 -186.12591770 -3.83727398
Atom C 4 -184.86742975 -3.43368779
Atom C 5 -184.87624521 -3.43324782
Atom H 6 4.24606063 -0.00705264
Atom H 7 4.32981941 -0.00645154
Atom H 8 0.35441923 -0.12638727
Atom H 9 0.36610120 -0.12636291
Atom H 10 0.48301755 -0.07768393
Atom H 11 0.48632386 -0.07766506
Atom GH 12 -11.62859175 -0.46606641

3.83758979 (Nuc. 2)
======================================================
4 3.8375897869 (max. difference)
======================================================
======================================================
ATOM ISOTROPIC DIFF
------------------------------------------------
Atom C 1 -91.15004457 0.05242253
Atom C 2 -186.57907265 -0.45922157
Atom C 3 -186.58504744 -0.45912974
Atom C 4 -185.20839057 -0.34096082
Atom C 5 -185.21713167 -0.34088645
Atom H 6 4.23340082 -0.01265981
Atom H 7 4.31694311 -0.01287631
Atom H 8 0.34404660 -0.01037263
Atom H 9 0.35572134 -0.01037986
Atom H 10 0.48107932 -0.00193824
Atom H 11 0.48438240 -0.00194145
Atom GH 12 -11.70289018 -0.07429843

0.45922157 (Nuc. 2)
======================================================
======================================================
======================================================
ATOM ISOTROPIC DIFF
------------------------------------------------
Atom C 1 -91.08605305 0.06399151
Atom C 2 -186.67783281 -0.09876016
Atom C 3 -186.68378180 -0.09873437
Atom C 4 -185.25802357 -0.04963300
Atom C 5 -185.26674865 -0.04961698
Atom H 6 4.22510214 -0.00829868
Atom H 7 4.30850507 -0.00843803
Atom H 8 0.34396182 -0.00008478
Atom H 9 0.35563212 -0.00008922
Atom H 10 0.48296260 0.00188328
Atom H 11 0.48626352 0.00188112
Atom GH 12 -11.72720236 -0.02431218

0.09876016 (Nuc. 2)
======================================================

======================================================
======================================================
ATOM ISOTROPIC DIFF
------------------------------------------------
Atom C 1 -91.04728096 0.03877209
Atom C 2 -186.71110819 -0.03327538
Atom C 3 -186.71705063 -0.03326883
Atom C 4 -185.26857294 -0.01054937
Atom C 5 -185.27729442 -0.01054577
Atom H 6 4.22078086 -0.00432128
Atom H 7 4.30412857 -0.00437650
Atom H 8 0.34420818 0.00024635
Atom H 9 0.35587600 0.00024388
Atom H 10 0.48378629 0.00082369
Atom H 11 0.48708612 0.00082261
Atom GH 12 -11.73677764 -0.00957528
max. difference: 0.03877209 (Nuc. 1) max. difference (1H):

0.03877209 (Nuc. 1)
======================================================
======================================================
======================================================
ATOM ISOTROPIC DIFF
------------------------------------------------
Atom C 1 -91.02857356 0.01870740
Atom C 2 -186.71938571 -0.00827752
Atom C 3 -186.72532846 -0.00827783
Atom C 4 -185.26864596 -0.00007302
Atom C 5 -185.27736778 -0.00007336
Atom H 6 4.21907811 -0.00170275
Atom H 7 4.30241114 -0.00171743
Atom H 8 0.34435123 0.00014305
Atom H 9 0.35601794 0.00014194
Atom H 10 0.48385688 0.00007059
Atom H 11 0.48715630 0.00007018
Atom GH 12 -11.73933597 -0.00255832

0.01870740 (Nuc. 1)
======================================================
======================================================
======================================================
ATOM ISOTROPIC DIFF
------------------------------------------------
Atom C 1 -91.02185883 0.00671473
Atom C 2 -186.71998828 -0.00060257
Atom C 3 -186.72593258 -0.00060411
Atom C 4 -185.26752955 0.00111641
Atom C 5 -185.27625235 0.00111543
Atom H 6 4.21858068 -0.00049742
Atom H 7 4.30191160 -0.00049954
Atom H 8 0.34441266 0.00006143
Atom H 9 0.35607904 0.00006110
Atom H 10 0.48372638 -0.00013050
Atom H 11 0.48702571 -0.00013059
Atom GH 12 -11.73967584 -0.00033987

0.00671473 (Nuc. 1)
======================================================
======================================================
======================================================
ATOM ISOTROPIC DIFF
------------------------------------------------
Atom C 1 -91.01997027 0.00188857
Atom C 2 -186.71934496 0.00064331
Atom C 3 -186.72529037 0.00064221
Atom C 4 -185.26704318 0.00048637
Atom C 5 -185.27576665 0.00048569
Atom H 6 4.21845169 -0.00012899
Atom H 7 4.30178232 -0.00012928
Atom H 8 0.34443928 0.00002662
Atom H 9 0.35610560 0.00002656
Atom H 10 0.48363413 -0.00009225
Atom H 11 0.48693347 -0.00009224
Atom GH 12 -11.73968654 -0.00001071

0.00188857 (Nuc. 1)
======================================================
10 0.0018885674 (max. difference)
======================================================
======================================================
ATOM ISOTROPIC DIFF
------------------------------------------------
Atom C 1 -91.01953365 0.00043662
Atom C 2 -186.71884698 0.00049799
Atom C 3 -186.72479298 0.00049739
Atom C 4 -185.26695260 0.00009057
Atom C 5 -185.27567644 0.00009021
Atom H 6 4.21841634 -0.00003535
Atom H 7 4.30174680 -0.00003552
Atom H 8 0.34445154 0.00001226
Atom H 9 0.35611786 0.00001226
Atom H 10 0.48359217 -0.00004196
Atom H 11 0.48689152 -0.00004195
Atom GH 12 -11.73969299 -0.00000645

0.00049799 (Nuc. 2)
======================================================
11 0.0004979884 (max. difference)
======================================================
======================================================
ATOM ISOTROPIC DIFF
------------------------------------------------
Atom C 1 -91.01947009 0.00006356
Atom C 2 -186.71858885 0.00025813
Atom C 3 -186.72453514 0.00025784
Atom C 4 -185.26698846 -0.00003586
Atom C 5 -185.27571247 -0.00003603
Atom H 6 4.21840707 -0.00000927
Atom H 7 4.30173744 -0.00000936
Atom H 8 0.34445708 0.00000554
Atom H 9 0.35612341 0.00000555
Atom H 10 0.48357621 -0.00001596
Atom H 11 0.48687557 -0.00001595
Atom GH 12 -11.73970285 -0.00000985

0.00025813 (Nuc. 2)
======================================================
12 0.0002581262 (max. difference)
======================================================
======================================================
ATOM ISOTROPIC DIFF
------------------------------------------------
Atom C 1 -91.01947759 -0.00000750
Atom C 2 -186.71848119 0.00010766
Atom C 3 -186.72442760 0.00010754
Atom C 4 -185.26703836 -0.00004990
Atom C 5 -185.27576244 -0.00004997
Atom H 6 4.21840542 -0.00000164
Atom H 7 4.30173577 -0.00000167
Atom H 8 0.34445928 0.00000220
Atom H 9 0.35612561 0.00000220
Atom H 10 0.48357112 -0.00000510
Atom H 11 0.48687047 -0.00000510
Atom GH 12 -11.73970901 -0.00000616

0.00010766 (Nuc. 2)
======================================================
13 0.0001076551 (max. difference)
======================================================
======================================================
ATOM ISOTROPIC DIFF
------------------------------------------------
Atom C 1 -91.01948451 -0.00000692
Atom C 2 -186.71844328 0.00003791
Atom C 3 -186.72438973 0.00003787
Atom C 4 -185.26707084 -0.00003248
Atom C 5 -185.27579494 -0.00003250
Atom H 6 4.21840548 0.00000006
Atom H 7 4.30173584 0.00000006
Atom H 8 0.34446000 0.00000072
Atom H 9 0.35612632 0.00000071
Atom H 10 0.48356976 -0.00000135
Atom H 11 0.48686912 -0.00000135
Atom GH 12 -11.73971147 -0.00000246

0.00003791 (Nuc. 2)
======================================================
14 0.0000379132 (max. difference)
======================================================
======================================================
ATOM ISOTROPIC DIFF
------------------------------------------------
Atom C 1 -91.01948524 -0.00000073
Atom C 2 -186.71843119 0.00001209
Atom C 3 -186.72437766 0.00001208
Atom C 4 -185.26708686 -0.00001602
Atom C 5 -185.27581097 -0.00001603
Atom H 6 4.21840567 0.00000019
Atom H 7 4.30173603 0.00000020
Atom H 8 0.34446019 0.00000019
Atom H 9 0.35612651 0.00000019
Atom H 10 0.48356946 -0.00000030
Atom H 11 0.48686881 -0.00000031
Atom GH 12 -11.73971215 -0.00000068

0.00001603 (Nuc. 5)
======================================================
15 0.0000160342 (max. difference)
======================================================
======================================================
ATOM ISOTROPIC DIFF
------------------------------------------------
Atom C 1 -91.01948409 0.00000115
Atom C 2 -186.71842766 0.00000353
Atom C 3 -186.72437413 0.00000352
Atom C 4 -185.26709359 -0.00000673
Atom C 5 -185.27581771 -0.00000673
Atom H 6 4.21840577 0.00000009
Atom H 7 4.30173613 0.00000010
Atom H 8 0.34446023 0.00000004
Atom H 9 0.35612655 0.00000004
Atom H 10 0.48356940 -0.00000006
Atom H 11 0.48686875 -0.00000006
Atom GH 12 -11.73971227 -0.00000012

0.00000673 (Nuc. 5)
======================================================
16 0.0000067345 (max. difference)
======================================================
======================================================
ATOM ISOTROPIC DIFF
------------------------------------------------
Atom C 1 -91.01948305 0.00000103
Atom C 2 -186.71842664 0.00000102
Atom C 3 -186.72437311 0.00000102
Atom C 4 -185.26709583 -0.00000224
Atom C 5 -185.27581995 -0.00000224
Atom H 6 4.21840580 0.00000003
Atom H 7 4.30173616 0.00000003
Atom H 8 0.34446024 0.00000001
Atom H 9 0.35612656 0.00000001
Atom H 10 0.48356940 -0.00000000
Atom H 11 0.48686875 -0.00000000
Atom GH 12 -11.73971225 0.00000002

0.00000224 (Nuc. 5)
======================================================
17 0.0000022435 (max. difference)
======================================================
======================================================
ATOM ISOTROPIC DIFF
------------------------------------------------
Atom C 1 -91.01948254 0.00000051
Atom C 2 -186.71842638 0.00000025
Atom C 3 -186.72437286 0.00000025
Atom C 4 -185.26709643 -0.00000060
Atom C 5 -185.27582055 -0.00000060
Atom H 6 4.21840580 0.00000001
Atom H 7 4.30173617 0.00000001
Atom H 8 0.34446024 0.00000000
Atom H 9 0.35612656 0.00000000
Atom H 10 0.48356940 0.00000000
Atom H 11 0.48686875 0.00000000
Atom GH 12 -11.73971223 0.00000002

0.00000060 (Nuc. 5)
======================================================
18 0.0000006021 (max. difference)
===== CPSCF converged after 18 iterations... =====
MO-CPSCF-Part of Shifts time: CPU 8.88 s wall 8.87 s
----------------------------------------------
Reference values
----------------------------------------------
Atom: H
Reference system: TMS
Method: HF
Basis: 6-31G(d)
Geometry: HF/6-31G(d)
Shift: 32.90304886
Offset: 0.00000000
Atom: C
Reference system: TMS
Method: HF
Basis: 6-31G(d)
Geometry: HF/6-31G(d)
Shift: 201.72740829
Offset: 0.00000000
----------------------------------------------
=============================================
=== ===
=== NMR-SHIELDING TENSORS (SCF) ===
=== ===
=============================================
-------------------
-- ATOM C 1 --
-------------------
ISOTROPIC: 164.18074180 ANISOTROPIC: 18.53374207
diamagnetic (undisturbed density) part of shielding tensor (EFS)

Trace = 255.20022434
Full Tensor:
260.59870824 -0.00050037 0.00166365
-0.00835846 245.61915262 0.64704104
-0.01679165 -0.01328946 259.38281216
paramagnetic (undisturbed density) part of shielding tensor (SOILP)
Trace = -6.13655878
Full Tensor:
-8.13031376 -0.00080055 0.00717330
0.02067665 0.73591619 -1.40516437
-0.01230188 -0.27940044 -11.01527879
paramagnetic (disturbed density) part of shielding tensor (SOI)
Trace = -84.88292376
Full Tensor:
-76.16121768 0.00281901 -0.01035156
-0.01221646 -90.28141699 1.13062288
0.02814554 0.29236643 -88.20613659
total shielding tensor
Trace = 164.18074180
Full Tensor:
176.30717680 0.00151809 -0.00151461
0.00010173 156.07365182 0.37249955
-0.00094800 -0.00032347 160.16139678
-------------------
-- ATOM C 2 --
-------------------

Trace = 257.97828411
Full Tensor:
263.29326692 0.02240289 -1.11844809
-0.57030416 242.30300485 -0.01101580
0.26954457 -0.06772905 268.33858056
Trace = -0.83202496
Full Tensor:
-0.56247341 -0.10528544 -2.19009887
0.12748764 1.86855892 -0.21437112
-1.56222020 -0.06716370 -3.80216040
Trace = -185.88640142
Full Tensor:
-300.96280801 0.08056033 15.62274945
0.26984397 -69.78564667 0.36434634
30.04119567 0.33072773 -186.91074958
Trace = 71.25985773
Full Tensor:
-38.23201450 -0.00232222 12.31420249
-0.17297254 174.38591711 0.13895942
28.74852004 0.19583498 77.62567058
-------------------
-- ATOM C 3 --
-------------------

Trace = 257.96790937
Full Tensor:
263.29426288 -0.02270510 1.11901828
0.58095224 242.28771944 -0.01044611
-0.30282364 -0.07099397 268.32174577
Trace = -0.83555620
Full Tensor:
-0.57001518 0.10416990 2.19217435
-0.09686395 1.86507297 -0.21184162
1.53725544 -0.05862151 -3.80172638
Trace = -185.88881667
Full Tensor:
-300.96432159 -0.08322582 -15.61029657
-0.31279149 -69.73706092 0.36019528
-29.99612128 0.33022089 -186.96506749
Trace = 71.24353651
Full Tensor:
-38.24007389 -0.00176102 -12.29910393
0.17129679 174.41573150 0.13790756
-28.76168947 0.20060541 77.55495191
-------------------
-- ATOM C 4 --
-------------------

Trace = 257.76012398
Full Tensor:
265.18619799 0.01348862 2.32903257
-0.56614291 241.85007407 0.41837201
1.84784522 0.04094773 266.24409989
Trace = -0.48241166
Full Tensor:
1.38465571 -0.12613094 -0.11105558
0.80913556 1.69942165 -1.23434668
-0.57492546 -0.24625764 -4.53131235
Trace = -184.78468477
Full Tensor:
-288.06098680 -0.02199432 54.65256093
-0.20668886 -78.16831688 0.96679293
28.53665597 0.22309759 -188.12475063
Trace = 72.49302755
Full Tensor:
-21.49013311 -0.13463664 56.87053792
0.03630380 165.38117884 0.15081826
29.80957573 0.01778769 73.58803691
-------------------
-- ATOM C 5 --
-------------------

Trace = 257.75340316
Full Tensor:
265.17804833 -0.01530682 -2.33079650
0.59227246 241.84105118 0.41634778
-1.80602463 0.04424784 266.24110998
Trace = -0.48388381
Full Tensor:
1.37661490 0.12701155 0.11098084
-0.82370939 1.70571828 -1.21252635
0.59356977 -0.24353628 -4.53398460
Trace = -184.79193675
Full Tensor:
-288.05657006 0.02491862 -54.63723184
0.19953128 -78.17673129 0.94237462
-28.59597248 0.21654849 -188.14250888
Trace = 72.47758261
Full Tensor:
-21.50190684 0.13662335 -56.85704750
-0.03190565 165.37003817 0.14619606
-29.80842734 0.01726004 73.56461650
-------------------
-- ATOM H 6 --
-------------------

Trace = 26.21482453
Full Tensor:
18.83524202 0.00002511 -0.00052646
-0.00038873 30.39579717 12.59196048
-0.00297099 12.82652205 29.41343439
Trace = 4.46863701
Full Tensor:
5.71671123 0.00117563 0.00001760
0.00037199 4.83506481 -4.63593910
-0.00165942 -4.31451270 2.85413501
Trace = -0.25023121
Full Tensor:
4.04939587 -0.00106060 0.00038913
0.00026038 -3.86726629 -1.09112207
0.00650610 -4.67264649 -0.93282322
Trace = 30.43323033
Full Tensor:
28.60134911 0.00014014 -0.00011973
0.00024364 31.36359569 6.86489931
0.00187570 3.83936286 31.33474618
-------------------
-- ATOM H 7 --
-------------------

Trace = 26.10502904
Full Tensor:
18.59309872 -0.00037723 0.00082742
0.00187264 30.19856495 -12.64922636
-0.00645797 -12.78178240 29.52342343
Trace = 4.56669953
Full Tensor:
5.58486760 -0.00026968 0.00077182
0.01041944 5.14663741 4.61757723
-0.00402247 4.32946820 2.96859359
Trace = -0.26496336
Full Tensor:
4.44500586 0.00078079 -0.00177163
-0.01285082 -3.98703562 1.11133618
0.01092285 4.53264730 -1.25286033
Trace = 30.40676521
Full Tensor:
28.62297218 0.00013387 -0.00017240
-0.00055875 31.35816675 -6.92031295
0.00044240 -3.91966691 31.23915669
-------------------
-- ATOM H 8 --
-------------------

Trace = 26.04517711
Full Tensor:
41.92356749 -0.01034004 7.40413837
-0.10974197 15.15679018 0.00770847
7.33073419 -0.01662686 21.05517367
Trace = 4.34332902
Full Tensor:
1.07421501 -0.15406094 -1.43446656
-0.01426932 6.50585311 -0.05179012
-2.44039807 0.03948717 5.44991895
Trace = -3.99886878
Full Tensor:
-16.51998830 0.17613866 -6.90383937
0.10872685 3.38528320 0.04577845
-3.16145877 -0.02422492 1.13809877
Trace = 26.38963736
Full Tensor:
26.47779419 0.01173769 -0.93416756
-0.01528443 25.04792649 0.00169680
1.72887736 -0.00136461 27.64319139
-------------------
-- ATOM H 9 --
-------------------

Trace = 26.03251822
Full Tensor:
41.92330348 0.01146062 -7.40558596
0.11122660 15.13786764 0.00800856
-7.34153675 -0.01746755 21.03638354
Trace = 4.34194612
Full Tensor:
1.07264005 0.15421166 1.43508056
0.02081604 6.50554776 -0.04643027
2.43557748 0.04864556 5.44765056
Trace = -3.98581956
Full Tensor:
-16.51862692 -0.17739078 6.90565309
-0.11795649 3.40398884 0.03934785
3.17599350 -0.03229952 1.15717940
Trace = 26.38864479
Full Tensor:
26.47731662 -0.01171850 0.93514770
0.01408615 25.04740424 0.00092614
-1.72996577 -0.00112150 27.64121350
-------------------
-- ATOM H 10 --
-------------------

Trace = 25.89133060
Full Tensor:
26.45135455 -0.00500492 -12.13531854
-0.10163023 14.99322754 0.09813109
-11.82671015 0.01412252 36.22940970
Trace = 4.06671919
Full Tensor:
5.52128232 -0.11552770 2.94059432
0.24857235 5.26873299 -0.14073177
3.05206472 -0.00381604 1.41014227
Trace = -3.58314979
Full Tensor:
-7.26480532 0.11343091 11.34835725
-0.14858343 4.62394323 0.02518818
7.82225561 0.02179196 -8.10858727
Trace = 26.37490000
Full Tensor:
24.70783154 -0.00710171 2.15363303
-0.00164131 24.88590376 -0.01741250
-0.95238982 0.03209843 29.53096470
-------------------
-- ATOM H 11 --
-------------------

Trace = 25.88766861
Full Tensor:
26.45048267 0.00480620 12.13508324
0.10601798 14.98785818 0.09791096
11.83957818 0.01490457 36.22466497
Trace = 4.06543260
Full Tensor:
5.52092370 0.11485129 -2.94060666
-0.26435971 5.26664985 -0.12716187
-3.04715016 -0.00095957 1.40872425
Trace = -3.57856384
Full Tensor:
-7.26317110 -0.11307614 -11.34761312
0.16042535 4.63049267 0.01103255
-7.84064629 0.01911794 -8.10301311
Trace = 26.37453736
Full Tensor:
24.70823527 0.00658135 -2.15313654
0.00208363 24.88500071 -0.01821835
0.95178173 0.03306294 29.53037611
-------------------
-- ATOM GH 12 --
-------------------

Trace = 16.28934200
Full Tensor:
30.55662645 0.06014873 0.11359729
0.06055861 -10.18049898 -0.17541068
0.09980309 -0.06946939 28.49189854
Trace = 13.24905215
Full Tensor:
2.04216950 0.06574652 0.01262764
-0.03425154 41.61205556 -0.34119887
-0.00260272 -0.65714093 -3.90706861
Trace = -24.98876438
Full Tensor:
-24.35958154 -0.17628350 0.11193418
0.03565080 -45.11779543 0.11124397
0.02090805 -0.45014785 -5.48891618
Trace = 4.54962977
Full Tensor:
8.23921441 -0.05038825 0.23815911
0.06195786 -13.68623885 -0.40536559
0.11810841 -1.17675816 19.09591375
Summary of detailed contributions

===================================
ATOM DIAMAGNETIC PARAMAGNETIC (P) PARAMAGNETIC (d/dB P)

--------------------------------------------------------------------------
C 1 255.20022434 -6.13655878 -84.88292376
C 2 257.97828411 -0.83202496 -185.88640142
C 3 257.96790937 -0.83555620 -185.88881667
C 4 257.76012398 -0.48241166 -184.78468477
C 5 257.75340316 -0.48388381 -184.79193675
H 6 26.21482453 4.46863701 -0.25023121
H 7 26.10502904 4.56669953 -0.26496336
H 8 26.04517711 4.34332902 -3.99886878
H 9 26.03251822 4.34194612 -3.98581956
H 10 25.89133060 4.06671919 -3.58314979
H 11 25.88766861 4.06543260 -3.57856384
GH 12 16.28934200 13.24905215 -24.98876438
Summary
=========
ATOM ISOTROPIC ANISOTROPIC REL. SHIFTS

------------------------------------------------------------------------
Atom C 1 164.18074180 18.53374207 37.54666649
Atom C 2 71.25985773 187.77828460 130.46755056
Atom C 3 71.24353651 187.80600140 130.48387178
Atom C 4 72.49302755 178.40536265 129.23438074
Atom C 5 72.47758261 178.40041545 129.24982568
Atom H 6 30.43323033 9.66887133 2.46981853
Atom H 7 30.40676521 9.76211092 2.49628365
Atom H 8 26.38963736 2.35429785 6.51341150
Atom H 9 26.38864479 2.35316424 6.51440407
Atom H 10 26.37490000 4.84952731 6.52814886
Atom H 11 26.37453736 4.84918159 6.52851150
Atom GH 12 4.54962977 28.95866204
--- SHIFTS DONE ---
Hess-Part of Shifts time: CPU 0.02 s wall 0.02 s
========================================================
= LinK/CFMM integral contractions as described in: =
= =
= - C. Ochsenfeld, J. Kussmann, F. Koziol, =
= Angew. Chem. Int. Ed. 43, 4485 (2004) =
= - J. Kussmann and C. Ochsenfeld, =
= J. Chem. Phys. 127, 054103 (2007) =
========================================================
MO-PROP time: CPU 10.94 s wall 10.93 s
--------------------------------------------------------------
Orbital Energies (a.u.)

--------------------------------------------------------------
Alpha MOs
-- Occupied --
-11.2244 -11.2207 -11.2201 -11.2181 -11.2180 -1.1467 -0.9635 -0.9487
-0.7508 -0.7221 -0.6924 -0.5899 -0.5600 -0.5233 -0.4983 -0.4944
-0.4092 -0.3055
-- Virtual --
0.1446 0.2573 0.2656 0.2912 0.3169 0.3256 0.3260 0.3333
0.3778 0.4069 0.5045 0.5205 0.6478 0.6508 0.7473 0.7749
0.7866 0.8098 0.8265 0.8663 0.8800 0.9076 0.9323 0.9415
0.9835 1.0372 1.0524 1.1267 1.1411 1.1417 1.1481 1.1796
1.2073 1.2799 1.4052 1.4168 1.4679 1.5872 1.6564 1.6786
1.6929 1.7378 1.7631 1.8310 1.9715 2.1687 2.1884 2.2569
2.3215 2.4016 2.4027 2.4049 2.5186 2.5812 2.6255 2.6313
2.7392 2.8388 2.8570 2.9314 2.9923 3.0935 3.1769 3.3299
3.3935 3.4530 4.5899 4.5927 4.8611 4.8973 4.9268
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.)

----------------------------------------
1 C -0.379346
2 C -0.190197
3 C -0.188355
4 C -0.183018
5 C -0.182288
6 H 0.187467
7 H 0.187099
8 H 0.196248
9 H 0.196388
10 H 0.195166
11 H 0.195153
12 GH -0.034319
----------------------------------------
Sum of atomic charges = 0.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X 0.0001 Y 0.0034 Z 0.3057
Tot 0.3057
Quadrupole Moments (Debye-Ang)
XX -28.3530 XY 0.0000 YY -32.8618
XZ -0.0001 YZ -0.0106 ZZ -27.1060
Octopole Moments (Debye-Ang^2)
XXX 0.0005 XXY 0.0147 XYY 0.0001
YYY -0.0031 XXZ 0.5620 XYZ -0.0001
YYZ 2.5686 XZZ 0.0002 YZZ -0.0017
ZZZ -2.6714
Hexadecapole Moments (Debye-Ang^3)
XXXX -188.8005 XXXY -0.0004 XXYY -46.3433
XYYY 0.0002 YYYY -41.5164 XXXZ 0.0002
XXYZ -0.0018 XYYZ -0.0001 YYYZ -0.0323
XXZZ -62.7743 XYZZ 0.0000 YYZZ -40.2144
XZZZ -0.0011 YZZZ 0.0138 ZZZZ -192.8818
-----------------------------------------------------------------
Archival summary:
1\1\iqmol\SP\HF\6-31G*\56h1\epif\WedAug404:36:152021WedAug404:36:152021\0\\
#,HF,6-31G*,\\0,1\C\H,1,1.07344\Gh,1,1.21448,2,172.204\C,3,1.16699,1,78.4457,2,-
28.7414,0\H,4,1.08892,3,130.173,1,-87.9048,0\H,4,1.08892,3,123.072,1,93.3679,0\
C,3,1.18048,1,157.554,2,-43.5635,0\H,7,1.07344,3,172.435,1,45.2381,0\
C,3,1.26191,1,134.964,2,162.273,0\H,9,1.07407,3,176.676,1,-89.1372,0\
C,3,1.28203,1,64.226,2,156.134,0\H,11,1.07407,3,176.305,1,-121.263,0\\HF=-
192.7923\\@
Total job time: 12.51s(wall), 12.51s(cpu)

Wed Aug 4 04:36:15 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

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Running Job 1 of 1 input

qchem input_5777.0 /aimm/scratch/qchem5777/ 0

Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)

Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,

Contributors to earlier versions of Q-Chem not listed above:

Please cite Q-Chem as follows:

Q-Chem 5.2.1 for Intel X86 EM64T Linux

Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).

Q-Chem begins on Wed Aug 4 04:36:02 2021

Scratch files written to /aimm/scratch/qchem5777//

Checking the input file for inconsistencies... ...done.

Total QAlloc Memory Limit 2000 MB

Distance Matrix (Angstroms)

A cutoff of 1.0D-08 yielded 571 shell pairs

Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e-01

Standard Electronic Orientation quadrupole field applied

WARNING: SYMMETRY USAGE disabled in MO-CPSCF for now...

ConvCrit: 1.0e-06 Max. Iter: 50

max. difference: -283.94711385 (Nuc. 2) max. difference (1H): -

1 283.9471138480 (max. difference)

max. difference: -13.04708616 (Nuc. 2) max. difference (1H): -

2 13.0470861589 (max. difference)

max. difference: -11.68040460 (Nuc. 2) max. difference (1H): -

3 11.6804046005 (max. difference)

max. difference: -3.83758979 (Nuc. 2) max. difference (1H): -

4 3.8375897869 (max. difference)

max. difference: -0.45922157 (Nuc. 2) max. difference (1H): -

5 0.4592215654 (max. difference)

max. difference: -0.09876016 (Nuc. 2) max. difference (1H): -

6 0.0987601562 (max. difference)

max. difference: 0.03877209 (Nuc. 1) max. difference (1H):

7 0.0387720933 (max. difference)

max. difference: 0.01870740 (Nuc. 1) max. difference (1H):

8 0.0187074009 (max. difference)

max. difference: 0.00671473 (Nuc. 1) max. difference (1H):

9 0.0067147257 (max. difference)

max. difference: 0.00188857 (Nuc. 1) max. difference (1H):

10 0.0018885674 (max. difference)

max. difference: 0.00049799 (Nuc. 2) max. difference (1H):

11 0.0004979884 (max. difference)

max. difference: 0.00025813 (Nuc. 2) max. difference (1H):

12 0.0002581262 (max. difference)

max. difference: 0.00010766 (Nuc. 2) max. difference (1H):

13 0.0001076551 (max. difference)

max. difference: 0.00003791 (Nuc. 2) max. difference (1H):

14 0.0000379132 (max. difference)

max. difference: -0.00001603 (Nuc. 5) max. difference (1H): -

15 0.0000160342 (max. difference)

max. difference: -0.00000673 (Nuc. 5) max. difference (1H): -

16 0.0000067345 (max. difference)

max. difference: -0.00000224 (Nuc. 5) max. difference (1H): -

17 0.0000022435 (max. difference)

max. difference: -0.00000060 (Nuc. 5) max. difference (1H): -

18 0.0000006021 (max. difference)

===== CPSCF converged after 18 iterations... =====

MO-CPSCF-Part of Shifts time: CPU 8.88 s wall 8.87 s

ISOTROPIC: 164.18074180 ANISOTROPIC: 18.53374207

diamagnetic (undisturbed density) part of shielding tensor (EFS)

ISOTROPIC: 71.25985773 ANISOTROPIC: 187.77828460

diamagnetic (undisturbed density) part of shielding tensor (EFS)

ISOTROPIC: 71.24353651 ANISOTROPIC: 187.80600140

diamagnetic (undisturbed density) part of shielding tensor (EFS)

ISOTROPIC: 72.49302755 ANISOTROPIC: 178.40536265