I couldn' t optimize my molecule [version: 1.3.2]

Hello,
when I tried to optimize my molecule, I got this error and I don’t think there is any mistakes in structure because gaussian09 was able to optimized it in a very short time.
Here is my input file:

> set basis  6-31+G
> molecule { 
>  0 1                
>    B      1.6920      1.9054      13.2304
>    O      0.5432      1.2735      13.6902
>    O      2.8387      1.2944      13.7232
>    C      1.6895      3.1097      12.2689
>    C      0.4899      3.6551      11.8091
>    H     -0.3350      3.2884      12.1060
>    C      2.8888      3.6769      11.8234
>    H      3.7171      3.3253      12.1287
>    C      0.9959      0.2340      14.4846
>    C      2.3816      0.2486      14.5060
>    C      3.1110     -0.6904      15.1933
>    H      4.0608     -0.6814      15.2002
>    C      2.3801     -1.6557      15.8807
>    H      2.8435     -2.3219      16.3741
>    C      0.9890     -1.6685      15.8622
>    H      0.5239     -2.3410      16.3468
>    C      0.2661     -0.7178      15.1508
>    H     -0.6837     -0.7268      15.1274
>    B      1.6812      6.4933      9.52100
>    O      2.8299      7.1252      9.06120
>    O      0.5344      7.1043      9.02820
>    C      1.6837      5.2889      10.4825
>    C      2.8833      4.7436      10.9423
>    H      3.7082      5.1103      10.6454
>    C      0.4843      4.7217      10.9279
>    H     -0.3439      5.0733      10.6226
>    C      2.3772      8.1646      8.26670
>    C      0.9915      8.1500      8.24530
>    C      0.2622      9.0890      7.55800
>    H     -0.6876      9.0801      7.55120
>    C      0.9931      10.0543     6.87070
>    H      0.5297      10.7206     6.37720
>    C      2.3842      10.0672     6.88910
>    H      2.8492      10.7396     6.40450
>    C      3.1071      9.1165      7.60050
>    H      4.0569      9.1254      7.62400                    
> }
> optimize('B3LYP-D')

and then I got this error:

**** Optimization has failed! (in 1 steps) ****
			--------------------------
			 OPTKING Finished Execution 
			--------------------------
	Removing binary optimization data file.
	Cleaning optimization helper files.

PsiException: Could not converge geometry optimization in 0 iterations.


Traceback (most recent call last):
  File "/home/barbar/psi4conda/bin/psi4", line 287, in <module>
    exec(content)
  File "<string>", line 59, in <module>
  File "/home/barbar/psi4conda/lib//python3.6/site-packages/psi4/driver/driver.py", line 1146, in optimize
    raise OptimizationConvergenceError("""geometry optimization""", n - 1, wfn)

psi4.driver.p4util.exceptions.OptimizationConvergenceError: Could not converge geometry optimization in 0 iterations.


Printing out the relevant lines from the Psithon --> Python processed input file:
       H      2.8492      10.7396     6.40450
       C      3.1071      9.1165      7.60050
       H      4.0569      9.1254      7.62400                    
    """)
    core.IO.set_default_namespace("")
--> optimize('B3LYP-D')

I don’t know what to do. psi4 version: 1.3.2

Follow the guidelines here for your future topics. I need a Psi version number, and I suspect you didn’t give us the full error message. There is probably text that appears before “Printing out the relevant lines”, which indicates what the error is. The fragment you gave us only tells us that it has to do what line in your input file triggered the issue.

Hello, I edited my message. Sorry for any inconvinience.By the way for DFT 6,31 G++ (2d,2p) level, I didn’t get any error message with the same coordinates.

That helps, but I still need some more information. What does it say before “Optimization has failed”?

here is:

Previous optimization step data not found. Starting new optimization.

---Fragment 1 Intrafragment Coordinates---
 - Coordinate -           - BOHR/RAD -       - ANG/DEG -
 R(1,2)           =         2.625601	       1.389408
 R(1,3)           =         2.626035	       1.389638
 R(1,4)           =         2.912157	       1.541047
 R(2,9)           =         2.616141	       1.384402
 R(3,10)          =         2.615352	       1.383985
 R(4,5)           =         2.637449	       1.395678
 R(4,7)           =         2.644608	       1.399467
 R(5,6)           =         1.795815	       0.950304
 R(5,25)          =         2.614510	       1.383539
 R(7,8)           =         1.795649	       0.950217
 R(7,23)          =         2.614535	       1.383552
 R(9,10)          =         2.619051	       1.385942
 R(9,17)          =         2.592683	       1.371989
 R(10,11)         =         2.595280	       1.373363
 R(11,12)         =         1.794990	       0.949868
 R(11,13)         =         2.631092	       1.392314
 R(13,14)         =         1.794748	       0.949740
 R(13,15)         =         2.629142	       1.391282
 R(15,16)         =         1.796146	       0.950480
 R(15,17)         =         2.626995	       1.390146
 R(17,18)         =         1.795487	       0.950131
 R(19,20)         =         2.625445	       1.389325
 R(19,21)         =         2.626191	       1.389720
 R(19,22)         =         2.912305	       1.541126
 R(20,27)         =         2.616107	       1.384384
 R(21,28)         =         2.615316	       1.383966
 R(22,23)         =         2.637376	       1.395639
 R(22,25)         =         2.644710	       1.399520
 R(23,24)         =         1.795815	       0.950304
 R(25,26)         =         1.795484	       0.950129
 R(27,28)         =         2.619051	       1.385942
 R(27,35)         =         2.592915	       1.372112
 R(28,29)         =         2.595180	       1.373310
 R(29,30)         =         1.794987	       0.949866
 R(29,31)         =         2.630998	       1.392264
 R(31,32)         =         1.794979	       0.949862
 R(31,33)         =         2.629141	       1.391281
 R(33,34)         =         1.795920	       0.950360
 R(33,35)         =         2.626995	       1.390146
 R(35,36)         =         1.795490	       0.950132
 B(1,2,9)         =         1.834870	     105.130334
 B(1,3,10)        =         1.834114	     105.087008
 B(1,4,5)         =         2.108692	     120.819138
 B(1,4,7)         =         2.110591	     120.927968
 B(2,1,3)         =         1.944382	     111.404904
 B(2,1,4)         =         2.165849	     124.093994
 B(2,9,10)        =         1.904869	     109.140977
 B(2,9,17)        =         2.246690	     128.725857
 B(3,1,4)         =         2.172688	     124.485829
 B(3,10,9)        =         1.906514	     109.235227
 B(3,10,11)       =         2.245032	     128.630837
 B(4,5,6)         =         2.085605	     119.496351
 B(4,5,25)        =         2.111300	     120.968554
 B(4,7,8)         =         2.088365	     119.654496
 B(4,7,23)        =         2.108076	     120.783841
 B(5,4,7)         =         2.063851	     118.249942
 B(5,25,22)       =         2.107926	     120.775244
 B(5,25,26)       =         2.086870	     119.568821
 B(6,5,25)        =         2.086281	     119.535094
 B(7,23,22)       =         2.111179	     120.961647
 B(7,23,24)       =         2.086354	     119.539270
 B(8,7,23)        =         2.086744	     119.561644
 B(9,10,11)       =         2.131210	     122.109356
 B(9,17,15)       =         2.033438	     116.507428
 B(9,17,18)       =         2.125105	     121.759562
 B(10,9,17)       =         2.131339	     122.116737
 B(10,11,12)      =         2.127304	     121.885546
 B(10,11,13)      =         2.028960	     116.250828
 B(11,13,14)      =         2.079075	     119.122234
 B(11,13,15)      =         2.123157	     121.647948
 B(12,11,13)      =         2.126921	     121.863593
 B(13,15,16)      =         2.081737	     119.274738
 B(13,15,17)      =         2.118189	     121.363270
 B(14,13,15)      =         2.080953	     119.229816
 B(15,17,18)      =         2.124642	     121.733009
 B(16,15,17)      =         2.083259	     119.361971
 B(19,20,27)      =         1.834905	     105.132320
 B(19,21,28)      =         1.834071	     105.084528
 B(19,22,23)      =         2.108643	     120.816317
 B(19,22,25)      =         2.110516	     120.923677
 B(20,19,21)      =         1.944383	     111.404914
 B(20,19,22)      =         2.165891	     124.096386
 B(20,27,28)      =         1.904876	     109.141345
 B(20,27,35)      =         2.246649	     128.723505
 B(21,19,22)      =         2.172647	     124.483487
 B(21,28,27)      =         1.906517	     109.235388
 B(21,28,29)      =         2.245087	     128.634029
 B(22,23,24)      =         2.085652	     119.499078
 B(22,25,26)      =         2.088390	     119.655907
 B(23,22,25)      =         2.063975	     118.257034
 B(27,28,29)      =         2.131149	     122.105821
 B(27,35,33)      =         2.033407	     116.505640
 B(27,35,36)      =         2.124989	     121.752929
 B(28,27,35)      =         2.131370	     122.118505
 B(28,29,30)      =         2.127266	     121.883376
 B(28,29,31)      =         2.028999	     116.253069
 B(29,31,32)      =         2.079124	     119.125011
 B(29,31,33)      =         2.123281	     121.655017
 B(30,29,31)      =         2.126920	     121.863535
 B(31,33,34)      =         2.081786	     119.277566
 B(31,33,35)      =         2.118088	     121.357514
 B(32,31,33)      =         2.080781	     119.219970
 B(33,35,36)      =         2.124789	     121.741429
 B(34,33,35)      =         2.083310	     119.364897
 D(1,2,9,10)      =         0.006070	       0.347775
 D(1,2,9,17)      =        -3.109852	    -178.181373
 D(1,3,10,9)      =        -0.001377	      -0.078911
 D(1,3,10,11)     =         3.108826	     178.122609
 D(1,4,5,6)       =         0.019757	       1.132000
 D(1,4,5,25)      =        -3.122115	    -178.883997
 D(1,4,7,8)       =        -0.018476	      -1.058610
 D(1,4,7,23)      =         3.122237	     178.890986
 D(2,1,3,10)      =         0.005352	       0.306662
 D(2,1,4,5)       =         0.014484	       0.829859
 D(2,1,4,7)       =        -3.116009	    -178.534146
 D(2,9,10,3)      =        -0.003011	      -0.172500
 D(2,9,10,11)     =        -3.115655	    -178.513879
 D(2,9,17,15)     =         3.121167	     178.829702
 D(2,9,17,18)     =        -0.020581	      -1.179224
 D(3,1,2,9)       =        -0.007133	      -0.408687
 D(3,1,4,5)       =         3.129111	     179.284840
 D(3,1,4,7)       =        -0.001382	      -0.079166
 D(3,10,9,17)     =         3.114936	     178.472708
 D(3,10,11,12)    =         0.026428	       1.514214
 D(3,10,11,13)    =        -3.116284	    -178.549912
 D(4,1,2,9)       =         3.110587	     178.223493
 D(4,1,3,10)      =        -3.112256	    -178.319123
 D(4,5,25,22)     =        -0.008951	      -0.512847
 D(4,5,25,26)     =         3.133699	     179.547728
 D(4,7,23,22)     =         0.008714	       0.499276
 D(4,7,23,24)     =        -3.132428	    -179.474898
 D(5,4,7,8)       =         3.133938	     179.561426
 D(5,4,7,23)      =        -0.008534	      -0.488978
 D(5,25,22,19)    =        -3.122073	    -178.881629
 D(5,25,22,23)    =         0.008662	       0.496278
 D(6,5,4,7)       =        -3.132645	    -179.487332
 D(6,5,25,22)     =         3.132362	     179.471150
 D(6,5,25,26)     =        -0.008173	      -0.468275
 D(7,4,5,25)      =         0.008669	       0.496671
 D(7,23,22,19)    =         3.122186	     178.888108
 D(7,23,22,25)    =        -0.008561	      -0.490496
 D(8,7,23,22)     =        -3.133758	    -179.551082
 D(8,7,23,24)     =         0.008286	       0.474744
 D(9,10,11,12)    =         3.133030	     179.509402
 D(9,10,11,13)    =        -0.009682	      -0.554724
 D(9,17,15,13)    =        -0.011093	      -0.635575
 D(9,17,15,16)    =         3.129578	     179.311631
 D(10,9,17,15)    =         0.008209	       0.470349
 D(10,9,17,18)    =        -3.133539	    -179.538578
 D(10,11,13,14)   =        -3.135265	    -179.637454
 D(10,11,13,15)   =         0.006674	       0.382382
 D(11,10,9,17)    =         0.002292	       0.131329
 D(11,13,15,16)   =        -3.136887	    -179.730404
 D(11,13,15,17)   =         0.003785	       0.216847
 D(12,11,13,14)   =         0.005209	       0.298436
 D(12,11,13,15)   =        -3.136038	    -179.681728
 D(13,15,17,18)   =         3.130656	     179.373348
 D(14,13,15,16)   =         0.005052	       0.289452
 D(14,13,15,17)   =        -3.137461	    -179.763296
 D(16,15,17,18)   =        -0.011859	      -0.679445
 D(19,20,27,28)   =        -0.006006	      -0.344141
 D(19,20,27,35)   =         3.109747	     178.175404
 D(19,21,28,27)   =         0.001313	       0.075239
 D(19,21,28,29)   =        -3.108773	    -178.119570
 D(19,22,23,24)   =        -0.019857	      -1.137708
 D(19,22,25,26)   =         0.018461	       1.057743
 D(20,19,21,28)   =        -0.005245	      -0.300531
 D(20,19,22,23)   =        -0.014383	      -0.824076
 D(20,19,22,25)   =         3.116074	     178.537882
 D(20,27,28,21)   =         0.003011	       0.172508
 D(20,27,28,29)   =         3.115549	     178.507836
 D(20,27,35,33)   =        -3.121026	    -178.821609
 D(20,27,35,36)   =         0.020741	       1.188350
 D(21,19,20,27)   =         0.007026	       0.402564
 D(21,19,22,23)   =        -3.129062	    -179.282051
 D(21,19,22,25)   =         0.001395	       0.079907
 D(21,28,27,35)   =        -3.114781	    -178.463783
 D(21,28,29,30)   =        -0.026384	      -1.511719
 D(21,28,29,31)   =         3.116088	     178.538719
 D(22,19,20,27)   =        -3.110739	    -178.232228
 D(22,19,21,28)   =         3.112410	     178.327956
 D(23,22,25,26)   =        -3.133989	    -179.564349
 D(24,23,22,25)   =         3.132581	     179.483688
 D(27,28,29,30)   =        -3.132857	    -179.499505
 D(27,28,29,31)   =         0.009616	       0.550933
 D(27,35,33,31)   =         0.011157	       0.639230
 D(27,35,33,34)   =        -3.129463	    -179.305029
 D(28,27,35,33)   =        -0.008255	      -0.472996
 D(28,27,35,36)   =         3.133511	     179.536963
 D(28,29,31,32)   =         3.135236	     179.635769
 D(28,29,31,33)   =        -0.006590	      -0.377569
 D(29,28,27,35)   =        -0.002242	      -0.128455
 D(29,31,33,34)   =         3.136748	     179.722450
 D(29,31,33,35)   =        -0.003872	      -0.221857
 D(30,29,31,32)   =        -0.005477	      -0.313804
 D(30,29,31,33)   =         3.135883	     179.672858
 D(31,33,35,36)   =        -3.130610	    -179.370728
 D(32,31,33,34)   =        -0.005077	      -0.290901
 D(32,31,33,35)   =         3.137488	     179.764793
 D(34,33,35,36)   =         0.011956	       0.685014

Current energy   :     -1043.5532629601

Generating empirical Hessian (Schlegel '84) for each fragment.
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.

Determining step-restricting scale parameter for RS-RFO.
Maximum step size allowed    0.50000

 Iter      |step|        alpha        rfo_root  
------------------------------------------------
    0     0.57669       1.00000           1
    1     0.51408       1.53127           1
    2     0.50063       1.67653           1
    3     0.50000       1.68361           1
------------------------------------------------
Norm of target step-size    0.50000
Projected energy change by RFO approximation:        -0.1967591671

Back-transformation to cartesian coordinates...
The INTCO_EXCEPTion handler:
TORS::compute_val: unable to compute torsion value
Dynamic level is 0.
exc.g_really_quit() is 0.

There we go, the last five lines was what I was looking for!

“Unable to compute torsion value” is a fairly common problem in optimizations in Psi4. I think this is on the list of things to improve in the rewritten optimizer, but @Rollin_King would know for sure.

In the meantime, setting opt_coordinates to cartesian has worked for me before.

1 Like

I changed my input file as you adviced. so far so good.
edit: the problem was sold. Thank you !

set basis 6-311++G(2d,2p)
set optking { opt_coordinates = cartesian }
molecule {
0 1
B 1.6920 1.9054 13.2304
O 0.5432 1.2735 13.6902
O 2.8387 1.2944 13.7232
C 1.6895 3.1097 12.2689
C 0.4899 3.6551 11.8091
H -0.3350 3.2884 12.1060
C 2.8888 3.6769 11.8234
H 3.7171 3.3253 12.1287
C 0.9959 0.2340 14.4846
C 2.3816 0.2486 14.5060
C 3.1110 -0.6904 15.1933
H 4.0608 -0.6814 15.2002
C 2.3801 -1.6557 15.8807
H 2.8435 -2.3219 16.3741
C 0.9890 -1.6685 15.8622
H 0.5239 -2.3410 16.3468
C 0.2661 -0.7178 15.1508
H -0.6837 -0.7268 15.1274
B 1.6812 6.4933 9.52100
O 2.8299 7.1252 9.06120
O 0.5344 7.1043 9.02820
C 1.6837 5.2889 10.4825
C 2.8833 4.7436 10.9423
H 3.7082 5.1103 10.6454
C 0.4843 4.7217 10.9279
H -0.3439 5.0733 10.6226
C 2.3772 8.1646 8.26670
C 0.9915 8.1500 8.24530
C 0.2622 9.0890 7.55800
H -0.6876 9.0801 7.55120
C 0.9931 10.0543 6.87070
H 0.5297 10.7206 6.37720
C 2.3842 10.0672 6.88910
H 2.8492 10.7396 6.40450
C 3.1071 9.1165 7.60050
H 4.0569 9.1254 7.62400
}
optimize(‘B3LYP-D’)

Hello,
I got another error with different molecule.
Here is my input file:
**and also I coudln’t understand if optimization is finished or not. Can I use the last coordinates just before error message?

memory 182 GB
set basis 6-311++G(2d,2p)
set optking { opt_coordinates = cartesian }
molecule {
0 1
B 2.0559 1.6133 -1.3873
C 0.9947 0.7200 -0.7122
C 0.2277 1.3013 0.3031
H 0.3882 2.2134 0.5152
C 0.7539 -0.6292 -1.0217
C 3.3673 3.3627 -1.7205
C 3.6298 2.4391 -2.7005
C 4.5860 2.6493 -3.6643
H 4.7648 2.0072 -4.3415
C 5.2746 3.8496 -3.5949
H 5.9416 4.0412 -4.2432
C 5.0116 4.7736 -2.6034
H 5.5070 5.5838 -2.5841
C 4.0443 4.5514 -1.6330
H 3.8626 5.1852 -0.9486
C 1.4941 -1.3883 -2.0987
H 2.3696 -0.9525 -2.2504
H 1.6687 -2.3081 -1.7768
C 0.7478 -1.4675 -3.4290
H 0.6671 -0.5574 -3.8111
H -0.1657 -1.8129 -3.2696
C 1.4580 -2.3705 -4.4299
H 1.7580 -3.1890 -3.9607
H 2.2650 -1.9031 -4.7611
C 0.6150 -2.7762 -5.6167
H -0.2204 -3.1948 -5.2887
H 0.3662 -1.9652 -6.1252
C 1.3185 -3.7494 -6.5534
H 1.6668 -4.5116 -6.0255
H 2.0910 -3.2926 -6.9713
C 0.4120 -4.2790 -7.6413
H 0.0803 -3.5324 -8.1831
H 0.9130 -4.8988 -8.2122
H -0.3459 -4.7498 -7.2345
O 2.3779 2.8736 -0.8852
O 2.8165 1.3309 -2.5168
B -2.0559 -1.6133 1.3873
C -0.9947 -0.7200 0.7122
C -0.2277 -1.3013 -0.3031
H -0.3882 -2.2134 -0.5152
C -0.7539 0.6292 1.0217
C -3.3673 -3.3627 1.7205
C -3.6298 -2.4391 2.7005
C -4.5860 -2.6493 3.6643
H -4.7648 -2.0072 4.3415
C -5.2746 -3.8496 3.5949
H -5.9416 -4.0412 4.2432
C -5.0116 -4.7736 2.6034
H -5.5070 -5.5838 2.5841
C -4.0443 -4.5514 1.6330
H -3.8626 -5.1852 0.9486
C -1.4941 1.3883 2.0987
H -2.3696 0.9525 2.2504
H -1.6687 2.3081 1.7768
C -0.7478 1.4675 3.4290
H -0.6671 0.5574 3.8111
H 0.1657 1.8129 3.2696
C -1.4580 2.3705 4.4299
H -1.7580 3.1890 3.9607
H -2.2650 1.9031 4.7611
C -0.6150 2.7762 5.6167
H 0.2204 3.1948 5.2887
H -0.3662 1.9652 6.1252
C -1.3185 3.7494 6.5534
H -1.6668 4.5116 6.0255
H -2.0910 3.2926 6.9713
C -0.4120 4.2790 7.6413
H -0.0803 3.5324 8.1831
H -0.9130 4.8988 8.2122
H 0.3459 4.7498 7.2345
O -2.3779 -2.8736 0.8852
O -2.8165 -1.3309 2.5168
}
optimize(‘B3LYP-D’)

and here is what I got:

Writing optimization data to binary file.
--------------------------
OPTKING Finished Execution
--------------------------

Structure for next step:
Molecular point group: ci
Full point group: Ci

Geometry (in Angstrom), charge = 0, multiplicity = 1:

B            2.109325971809     1.554559270526    -1.365342065191
C            1.030714601439     0.683629881547    -0.685970104683
C            0.235005797574     1.317137697411     0.281584932343
H            0.424559548499     2.359726244504     0.504154269688
C            0.788863961819    -0.675697319974    -0.970522011472
C            3.388652900965     3.310649592572    -1.761712631455
C            3.672535294354     2.338707691328    -2.714693121277
C            4.609707318989     2.536726635824    -3.706680402032
H            4.822008745661     1.775764811292    -4.443301154404
C            5.266753564586     3.771698303717    -3.706096601794
H            6.007985691877     3.975101228707    -4.465365989039
C            4.985118809788     4.745885837540    -2.747138050179
H            5.512210154684     5.688707552435    -2.779163712321
C            4.030967432790     4.530958413517    -1.746532028701
H            3.801767331152     5.278337641138    -1.001079328301
C            1.548454781920    -1.465699408227    -2.008072066738
H            2.548301579862    -1.063977450067    -2.156979439647
H            1.660300271937    -2.492337368595    -1.649349127222
C            0.814000943275    -1.511487579521    -3.356645489511
H            0.743120320175    -0.500849304534    -3.766902089793
H           -0.210375679173    -1.855774458226    -3.187430523788
C            1.499324244139    -2.440839800629    -4.358428919770
H            1.703081910245    -3.399280877653    -3.869004339653
H            2.471926948120    -2.026380656227    -4.641352661082
C            0.664506791253    -2.702184976143    -5.611195469660
H           -0.304636004063    -3.111900789534    -5.309413790523
H            0.453178877900    -1.757514829622    -6.122151863870
C            1.335259853085    -3.671136281960    -6.585031584388
H            1.597789273527    -4.587449496257    -6.047990983152
H            2.276206295218    -3.236270783578    -6.934791059402
C            0.445259933494    -4.017834021827    -7.779189466933
H            0.167942871460    -3.116966801781    -8.331563897009
H            0.945885661515    -4.699642130441    -8.469148178853
H           -0.476602672861    -4.498330335009    -7.442485060447
O            2.417840859170     2.838065801304    -0.912726498646
O            2.881188057684     1.235264494504    -2.480142421305
B           -2.109325971809    -1.554559270526     1.365342065191
C           -1.030714601439    -0.683629881547     0.685970104683
C           -0.235005797574    -1.317137697411    -0.281584932343
H           -0.424559548499    -2.359726244504    -0.504154269688
C           -0.788863961819     0.675697319974     0.970522011472
C           -3.388652900965    -3.310649592572     1.761712631455
C           -3.672535294354    -2.338707691328     2.714693121277
C           -4.609707318989    -2.536726635824     3.706680402032
H           -4.822008745661    -1.775764811292     4.443301154404
C           -5.266753564586    -3.771698303717     3.706096601794
H           -6.007985691877    -3.975101228707     4.465365989039
C           -4.985118809788    -4.745885837540     2.747138050179
H           -5.512210154684    -5.688707552435     2.779163712321
C           -4.030967432790    -4.530958413517     1.746532028701
H           -3.801767331152    -5.278337641138     1.001079328301
C           -1.548454781920     1.465699408227     2.008072066738
H           -2.548301579862     1.063977450067     2.156979439647
H           -1.660300271937     2.492337368595     1.649349127222
C           -0.814000943275     1.511487579521     3.356645489511
H           -0.743120320175     0.500849304534     3.766902089793
H            0.210375679173     1.855774458226     3.187430523788
C           -1.499324244139     2.440839800629     4.358428919770
H           -1.703081910245     3.399280877653     3.869004339653
H           -2.471926948120     2.026380656227     4.641352661082
C           -0.664506791253     2.702184976143     5.611195469660
H            0.304636004063     3.111900789534     5.309413790523
H           -0.453178877900     1.757514829622     6.122151863870
C           -1.335259853085     3.671136281960     6.585031584388
H           -1.597789273527     4.587449496257     6.047990983152
H           -2.276206295218     3.236270783578     6.934791059402
C           -0.445259933494     4.017834021827     7.779189466933
H           -0.167942871460     3.116966801781     8.331563897009
H           -0.945885661515     4.699642130441     8.469148178853
H            0.476602672861     4.498330335009     7.442485060447
O           -2.417840859170    -2.838065801304     0.912726498646
O           -2.881188057684    -1.235264494504     2.480142421305

Cleaning optimization helper files.

PsiException: Could not converge geometry optimization in 50 iterations.

Traceback (most recent call last):
File “/home/barbar/psi4conda/bin/psi4”, line 287, in
exec(content)
File “”, line 98, in
File “/home/barbar/psi4conda/lib//python3.6/site-packages/psi4/driver/driver.py”, line 1159, in optimize
raise OptimizationConvergenceError(“”“geometry optimization”“”, n - 1, wfn)

psi4.driver.p4util.exceptions.OptimizationConvergenceError: Could not converge geometry optimization in 50 iterations.

Printing out the relevant lines from the Psithon → Python processed input file:
H 0.3459 4.7498 7.2345
O -2.3779 -2.8736 0.8852
O -2.8165 -1.3309 2.5168
“”“)
core.IO.set_default_namespace(”")
→ optimize(‘B3LYP-D’)

Psi4 stopped on: Wednesday, 08 April 2020 10:08PM
Psi4 wall time for execution: 1 day, 6:15:16.09

It’s not finished. The error message is a bit messy bit contains the crucial information.
Yes you can restart from the last coordinates (copy&paste to input).
For large molecules, it is advised to increase the iteration count like this:
set geom_maxiter 250

1 Like

Thank you so much hokru. I will try your advice.

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