Trying to get CHELPG charges. No matter what I set in my input file, they are not printed.
What am I not specifying correctly?
Here’s the output file:
Q-Chem 6.0.0 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour).
http://arma.sourceforge.net/
Q-Chem begins on Sun Aug 28 18:37:19 2022
Host:
0
Scratch files written to /work/qcscratch/qchem58862//
Jul1922 |scratch|qcdevops|jenkins|workspace|build_RNUM 5828
Processing $rem in /home/qchem6p0/config/preferences:
Processing $rem in /root/.qchemrc:
Checking the input file for inconsistencies… …done.
User input:
$molecule
0 1
H -2.952725 -0.026758 0.000000
C -1.871492 -0.010683 0.000000
C -1.172124 -0.001127 -1.197270
H -1.709244 -0.009471 -2.137819
C 0.211522 0.017487 -1.202676
H 0.754733 0.024328 -2.137945
C 0.916518 0.025234 0.000000
N 2.357874 0.119819 0.000000
H 2.747183 -0.346427 -0.829920
H 2.747183 -0.346427 0.829920
C 0.211522 0.017487 1.202676
H 0.754733 0.024328 2.137945
C -1.172124 -0.001127 1.197270
H -1.709244 -0.009471 2.137819
$end
$rem
EXCHANGE hf
BASIS 6-31g*
SYMMETRY false
SYM_IGNORE true
MAX_SCF_CYCLES 100
POP_MULLIKEN false
CHELPG TRUE
CHELPG_HEAD 30
CHELPG_DX 6
CHELPG_H 30
CHELPG_HA 50
$end
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
1 H -2.9527250000 -0.0267580000 0.0000000000
2 C -1.8714920000 -0.0106830000 0.0000000000
3 C -1.1721240000 -0.0011270000 -1.1972700000
4 H -1.7092440000 -0.0094710000 -2.1378190000
5 C 0.2115220000 0.0174870000 -1.2026760000
6 H 0.7547330000 0.0243280000 -2.1379450000
7 C 0.9165180000 0.0252340000 0.0000000000
8 N 2.3578740000 0.1198190000 0.0000000000
9 H 2.7471830000 -0.3464270000 -0.8299200000
10 H 2.7471830000 -0.3464270000 0.8299200000
11 C 0.2115220000 0.0174870000 1.2026760000
12 H 0.7547330000 0.0243280000 2.1379450000
13 C -1.1721240000 -0.0011270000 1.1972700000
14 H -1.7092440000 -0.0094710000 2.1378190000
Nuclear Repulsion Energy = 271.46553253 hartrees
There are 25 alpha and 25 beta electrons
Requested basis set is 6-31G(d)
There are 42 shells and 119 basis functions
Total QAlloc Memory Limit 800000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
H ( 1) C ( 2) C ( 3) H ( 4) C ( 5) H ( 6)
C ( 2) 1.081352
C ( 3) 2.145845 1.386601
H ( 4) 2.473219 2.143967 1.083144
C ( 5) 3.385387 2.405446 1.383782 2.136483
H ( 6) 4.280031 3.386605 2.144364 2.464209 1.081597
C ( 7) 3.869592 2.788241 2.407608 3.386163 1.394098 2.144058
N ( 8) 5.312621 4.231379 3.729473 4.596568 2.462464 2.673946
H ( 9) 5.768874 4.704641 3.951600 4.656595 2.588621 2.412104
H ( 10) 5.768874 4.704641 4.426025 5.364770 3.270085 3.593820
C ( 11) 3.385387 2.405446 2.770300 3.853437 2.405352 3.384505
H ( 12) 4.280031 3.386605 3.851894 4.935026 3.384505 4.275890
C ( 13) 2.145845 1.386601 2.394540 3.378074 2.770300 3.851894
H ( 14) 2.473219 2.143967 3.378074 4.275638 3.853437 4.935026
C ( 7) N ( 8) H ( 9) H ( 10) C ( 11) H ( 12)
N ( 8) 1.444456
H ( 9) 2.044073 1.028452
H ( 10) 2.044073 1.028452 1.659840
C ( 11) 1.394098 2.462464 3.270085 2.588621
H ( 12) 2.144058 2.673946 3.593820 2.412104 1.081597
C ( 13) 2.407608 3.729473 4.426025 3.951600 1.383782 2.144364
H ( 14) 3.386163 4.596568 5.364770 4.656595 2.136483 2.464209
C ( 13)
H ( 14) 1.083144
A cutoff of 1.0D-09 yielded 821 shell pairs
There are 7047 function pairs
Smallest overlap matrix eigenvalue = 4.37E-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 50.000000 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
Hartree-Fock
A restricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-05
Cycle Energy DIIS error
1 -288.5314138384 7.95e-02
2 -285.6458913593 5.67e-03
3 -285.7205951172 1.70e-03
4 -285.7263886024 7.79e-04
5 -285.7275563940 1.59e-04
6 -285.7276104466 4.05e-05
7 -285.7276168870 1.44e-05
8 -285.7276178078 4.90e-06 Convergence criterion met
SCF time: CPU 2.51s wall 2.00s
SCF energy in the final basis set = -285.7276178078
Total energy in the final basis set = -285.7276178078
Orbital Energies (a.u.)
Alpha MOs
– Occupied –
-15.5681 -11.2730 -11.2320 -11.2320 -11.2229 -11.2229 -11.2190 -1.2056
-1.1245 -1.0117 -0.9834 -0.8279 -0.8060 -0.6978 -0.6672 -0.6444
-0.5907 -0.5881 -0.5792 -0.5274 -0.5003 -0.4867 -0.4442 -0.3336
-0.2975
– Virtual –
0.1473 0.1626 0.2253 0.2447 0.2735 0.3120 0.3145 0.3401
0.3493 0.3782 0.4387 0.4840 0.5064 0.5337 0.5346 0.6613
0.7416 0.7564 0.7638 0.7954 0.8169 0.8331 0.8366 0.8430
0.8461 0.8500 0.8722 0.9145 0.9255 0.9773 1.0147 1.0717
1.1117 1.1119 1.1216 1.1225 1.1502 1.1764 1.1852 1.1914
1.2188 1.2330 1.2727 1.2904 1.3505 1.3590 1.4458 1.4468
1.5206 1.5792 1.6645 1.7100 1.7223 1.7675 1.7804 1.7988
1.8191 2.0438 2.1006 2.1233 2.1825 2.2195 2.2381 2.2774
2.3171 2.3911 2.4075 2.4438 2.4684 2.4961 2.5360 2.5729
2.6089 2.6526 2.7718 2.7985 2.8005 2.9170 2.9305 3.0343
3.0923 3.1023 3.1102 3.1798 3.2351 3.4541 3.8244 4.2478
4.5278 4.5492 4.5591 4.7609 4.7895 5.1300
Cartesian Multipole Moments
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X 0.3878 Y -1.5314 Z -0.0000
Tot 1.5797
Quadrupole Moments (Debye-Ang)
XX -36.7257 XY -4.5277 YY -46.4768
XZ -0.0000 YZ -0.0000 ZZ -35.8985
Octopole Moments (Debye-Ang^2)
XXX 6.3401 XXY -13.7545 XYY 2.6884
YYY -2.5461 XXZ 0.0000 XYZ -0.0000
YYZ -0.0000 XZZ 4.4069 YZZ -1.2900
ZZZ -0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -519.4614 XXXY -39.5158 XXYY -114.6696
XYYY -5.6231 YYYY -50.5980 XXXZ -0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -120.7360 XYZZ -3.3448 YYZZ -64.1512
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -272.3271
Total job time: 2.60s(wall), 2.58s(cpu)
Sun Aug 28 18:37:21 2022