Constructing atomic invpd
Constructing atomic matinv
Constructing atomic invpd
Constructing atomic matinv
Constructing atomic matmul
Constructing atomic invpd
Constructing atomic matinv
Constructing atomic matmul
Optimizing tape... Done
iter: 1 value: 2045806 mgc: 42494.12 ustep: 0.000139956
iter: 2 value: 1007670 mgc: 12629.48 ustep: 0.0003747683
iter: 3 value: 691260.1 mgc: 5027.483 ustep: 0.0006135285
iter: 4 value: 624149.4 mgc: 19679.41 ustep: 0.0002084976
iter: 5 value: 272867.1 mgc: 2053.782 ustep: 0.003653753
iter: 6 value: 219504.5 mgc: 4496.645 ustep: 0.000974722
iter: 7 value: 151562.8 mgc: 14651.36 ustep: 0.001985871
iter: 8 value: 133390.7 mgc: 3974.889 ustep: 0.0007131684
iter: 9 value: 43299.19 mgc: 1540.207 ustep: 0.02680254
iter: 10 value: 36168.62 mgc: 2202.004 ustep: 0.005571751
iter: 11 value: 35409.22 mgc: 2608.639 ustep: 0.0006062402
iter: 12 value: 29232.64 mgc: 128.0048 ustep: 0.02471948
iter: 13 value: 28225.41 mgc: 901.7443 ustep: 0.005331594
iter: 14 value: 26263.83 mgc: 46.22759 ustep: 0.07311046
iter: 15 value: 25847.02 mgc: 813.9857 ustep: 0.01950805
iter: 16 value: 25511.83 mgc: 33.64169 ustep: 0.07250002
iter: 17 value: 25450.89 mgc: 867.9413 ustep: 0.00975317
iter: 18 value: 25388.14 mgc: 107.3677 ustep: 0.02567962
iter: 19 value: 25228.72 mgc: 48.18509 ustep: 0.1603326
iter: 20 value: 25193.04 mgc: 140.1235 ustep: 0.06193083
iter: 21 value: 25130.07 mgc: 26.75724 ustep: 0.2489342
iter: 22 value: 25105.73 mgc: 84.26195 ustep: 0.2921453
iter: 23 value: 25096.2 mgc: 15.05954 ustep: 0.5405507
iter: 24 value: 25095.07 mgc: 17.03542 ustep: 0.735248
iter: 25 value: 25094.95 mgc: 20.79112 ustep: 0.8574803
iter: 26 value: 25094.94 mgc: 12.15515 ustep: 0.9260097
iter: 27 value: 25094.92 mgc: 39.57408 ustep: 0.5592046
iter: 28 value: 25094.92 mgc: 31.28528 ustep: 0.7478251
iter: 29 value: 25094.9 mgc: 20.04643 ustep: 0.6322172
iter: 30 value: 25094.88 mgc: 23.08313 ustep: 0.5473321
iter: 31 value: 25094.88 mgc: 7.118235 ustep: 0.739845
iter: 32 value: 25094.88 mgc: 0.9323045 ustep: 0.8601564
iter: 33 value: 25094.88 mgc: 0.02286729 ustep: 0.9274534
iter: 34 value: 25094.88 mgc: 0.001632104 ustep: 0.9630475
iter: 35 value: 25094.88 mgc: 4.421294e-05 ustep: 0.9813517
iter: 36 value: 25094.88 mgc: 6.018776e-07 ustep: 0.9906329
iter: 37 value: 25094.88 mgc: 1.144493e-08 ustep: 0.9953059
iter: 38 mgc: 1.099471e-10
iter: 1 mgc: 1.099471e-10
Matching hessian patterns... Done
outer mgc: 47902.5
0: 26720.660: -5.00000 -5.00000 -5.00000 -5.00000 -5.00000 -5.00000 -5.00000 -5.00000 -5.00000 -5.00000 -5.00000 -5.00000 -5.00000 -5.00000 -5.00000 -5.00000 -0.350000 -0.350000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 -1.00000 -1.00000
iter: 1 value: 4719.958 mgc: 207.8595 ustep: 0.1336527
iter: 2 value: 4499.573 mgc: 1760.834 ustep: 0.0008877548
iter: 3 value: 4475.701 mgc: 127.1364 ustep: 0.02989224
iter: 4 value: 4468.545 mgc: 255.3357 ustep: 0.01179516
iter: 5 value: 4458.501 mgc: 102.725 ustep: 0.05590472
iter: 6 value: 4454.562 mgc: 263.1485 ustep: 0.01671833
iter: 7 value: 4448.175 mgc: 5.619934 ustep: 0.1293864
iter: 8 value: 4443.242 mgc: 38.38953 ustep: 0.3597673
iter: 9 value: 4442.326 mgc: 14.50665 ustep: 0.367386
iter: 10 value: 4441.966 mgc: 107.6547 ustep: 0.05655057
iter: 11 value: 4441.712 mgc: 0.9739257 ustep: 0.2378799
iter: 12 value: 4441.47 mgc: 9.388832 ustep: 0.4877805
iter: 13 value: 4441.411 mgc: 10.06414 ustep: 0.4508129
iter: 14 value: 4441.371 mgc: 35.47005 ustep: 0.2428576
iter: 15 value: 4441.344 mgc: 25.75069 ustep: 0.08134256
iter: 16 value: 4441.317 mgc: 0.5590365 ustep: 0.2852776
iter: 17 value: 4441.271 mgc: 2.403076 ustep: 0.5341605
iter: 18 value: 4441.222 mgc: 3.171967 ustep: 0.7308897
iter: 19 value: 4441.193 mgc: 3.527032 ustep: 0.8549354
iter: 20 value: 4441.184 mgc: 3.059535 ustep: 0.9246347
iter: 21 value: 4441.182 mgc: 2.057483 ustep: 0.9615831
iter: 22 value: 4441.182 mgc: 0.8606051 ustep: 0.9806054
iter: 23 value: 4441.182 mgc: 0.2182502 ustep: 0.9902562
iter: 24 value: 4441.182 mgc: 0.03339773 ustep: 0.9951167
iter: 25 value: 4441.182 mgc: 0.000879279 ustep: 0.9975556
iter: 26 value: 4441.182 mgc: 1.922056e-06 ustep: 0.9987772
iter: 27 mgc: 9.577361e-10
iter: 1 mgc: 9.577361e-10
outer mgc: 6360.507
1: 5644.4055: -5.01745 -5.02136 -5.02052 -5.01820 -5.01217 -5.02251 -5.04843 -5.02354 -5.02185 -5.01825 -5.01488 -5.01135 -5.00658 -5.00431 -5.00148 -4.99652 -0.267876 0.643361 0.00990818 -0.00286074 -0.00130461 -0.000334645 0.000187594 0.000390823 0.000466412 0.000566923 0.000780518 0.00102477 0.00238246 1.00443 1.00189 -0.993597 -0.998152
iter: 1 value: 2137.87 mgc: 24.41634 ustep: 1
iter: 2 value: 2137.326 mgc: 77.63524 ustep: 0.03522464
iter: 3 value: 2137.314 mgc: 2.55827 ustep: 0.1877635
iter: 4 value: 2137.311 mgc: 1.237436 ustep: 0.4333735
iter: 5 value: 2137.311 mgc: 0.2177874 ustep: 0.6583453
iter: 6 value: 2137.311 mgc: 0.03458038 ustep: 0.8114037
iter: 7 value: 2137.311 mgc: 0.001652003 ustep: 0.9007894
iter: 8 value: 2137.311 mgc: 0.0002144335 ustep: 0.9491043
iter: 9 value: 2137.311 mgc: 0.0001242025 ustep: 0.9742224
iter: 10 value: 2137.311 mgc: 3.012361e-05 ustep: 0.9870284
iter: 11 value: 2137.311 mgc: 2.318267e-06 ustep: 0.9934937
iter: 12 value: 2137.311 mgc: 5.336222e-08 ustep: 0.9967418
iter: 13 Not improving much - will try early exit...PD hess?: TRUE
mgc: 1.926878e-09
iter: 1 mgc: 1.926878e-09
outer mgc: 4299.431
2: 3268.0191: -5.02079 -5.02459 -5.02358 -5.02113 -5.01387 -5.02369 -5.05878 -5.02601 -5.02368 -5.01950 -5.01585 -5.01178 -5.00633 -5.00394 -5.00084 -4.99372 0.706139 0.819980 0.128153 -0.0356773 -0.0191655 -0.00562651 0.00192042 0.00553970 0.00673158 0.00801340 0.00976426 0.0125606 0.0330387 1.05207 1.02793 -0.983353 -0.984256
iter: 1 value: 889.1382 mgc: 20.46607 ustep: 0.4367355
iter: 2 value: 856.9133 mgc: 562.7847 ustep: 0.004211849
iter: 3 value: 855.1193 mgc: 5.646242 ustep: 0.06499227
iter: 4 value: 851.5773 mgc: 5.299528 ustep: 0.2550103
iter: 5 value: 850.3301 mgc: 18.68105 ustep: 0.1611948
iter: 6 value: 848.578 mgc: 3.630575 ustep: 0.4015505
iter: 7 value: 848.2288 mgc: 32.47881 ustep: 0.1179439
iter: 8 value: 847.6744 mgc: 1.142712 ustep: 0.3434953
iter: 9 value: 847.2027 mgc: 18.86887 ustep: 0.5861261
iter: 10 value: 847.1083 mgc: 7.458355 ustep: 0.7656122
iter: 11 value: 846.9647 mgc: 57.11241 ustep: 0.4053077
iter: 12 value: 846.9426 mgc: 1.770331 ustep: 0.3971951
iter: 13 value: 846.9176 mgc: 7.519605 ustep: 0.6302711
iter: 14 value: 846.9017 mgc: 4.736657 ustep: 0.7939168
iter: 15 value: 846.8836 mgc: 13.79481 ustep: 0.6698284
iter: 16 value: 846.8762 mgc: 1.95659 ustep: 0.5738542
iter: 17 value: 846.8663 mgc: 4.878757 ustep: 0.7575559
iter: 18 value: 846.858 mgc: 3.362931 ustep: 0.8703898
iter: 19 value: 846.8494 mgc: 11.62839 ustep: 0.7409926
iter: 20 value: 846.8465 mgc: 1.107849 ustep: 0.6268732
iter: 21 value: 846.8421 mgc: 3.071961 ustep: 0.7917741
iter: 22 value: 846.8373 mgc: 1.230372 ustep: 0.8898279
iter: 23 value: 846.8324 mgc: 6.368774 ustep: 0.9433126
iter: 24 value: 846.8301 mgc: 6.53749 ustep: 0.3581311
iter: 25 value: 846.8293 mgc: 1.200315 ustep: 0.5984808
iter: 26 value: 846.8282 mgc: 0.5726395 ustep: 0.773638
iter: 27 value: 846.8265 mgc: 1.535633 ustep: 0.879579
iter: 28 value: 846.8245 mgc: 0.6968669 ustep: 0.9378649
iter: 29 value: 846.8225 mgc: 2.459884 ustep: 0.9684374
iter: 30 value: 846.8223 mgc: 0.7693186 ustep: 0.8737927
iter: 31 value: 846.8218 mgc: 3.696726 ustep: 0.7445343
iter: 32 value: 846.8214 mgc: 0.9690052 ustep: 0.8628777
iter: 33 value: 846.8213 mgc: 1.335124 ustep: 0.7333169
iter: 34 value: 846.821 mgc: 0.04798192 ustep: 0.8563536
iter: 35 value: 846.8207 mgc: 0.4067206 ustep: 0.9254012
iter: 36 value: 846.8204 mgc: 0.237299 ustep: 0.9619816
iter: 37 value: 846.8201 mgc: 0.5648872 ustep: 0.9808085
iter: 38 value: 846.82 mgc: 0.332632 ustep: 0.9903587
iter: 39 value: 846.8199 mgc: 0.7126882 ustep: 0.9951682
iter: 40 value: 846.8199 mgc: 0.5531025 ustep: 0.777944
iter: 41 value: 846.8199 mgc: 0.02476291 ustep: 0.8820231
iter: 42 value: 846.8199 mgc: 0.02354684 ustep: 0.939167
iter: 43 value: 846.8199 mgc: 0.02050502 ustep: 0.9691094
iter: 44 value: 846.8199 mgc: 0.01778074 ustep: 0.9844351
Not improving much - will try early exit...PD hess?: TRUE
mgc: 0.01533858
iter: 1 value: 846.8199 mgc: 0.01533858 ustep: 1
iter: 2 value: 846.8199 mgc: 0.01866318 ustep: 1
iter: 3 value: 846.8199 mgc: 0.0001259993 ustep: 1
iter: 4 value: 846.8199 mgc: 1.239635e-06 ustep: 1
iter: 5 mgc: 8.515766e-11
outer mgc: 350.2421
3: 1650.3684: -5.03961 -5.04757 -5.04560 -5.04074 -5.02703 -5.04761 -5.11053 -5.05151 -5.04729 -5.03916 -5.03191 -5.02403 -5.01360 -5.00873 -5.00272 -4.98994 0.808388 1.80983 0.141330 -0.0570293 -0.0307619 -0.00890716 0.00324714 0.00905649 0.0109382 0.0128687 0.0155376 0.0198750 0.0530837 1.08003 1.04436 -0.977689 -0.976161
iter: 1 value: 734.3846 mgc: 2.905872 ustep: 0.4367355
iter: 2 value: 730.1822 mgc: 289.8995 ustep: 0.06532755
iter: 3 value: 729.274 mgc: 0.7329981 ustep: 0.255667
iter: 4 value: 728.2107 mgc: 32.96788 ustep: 0.5056847
iter: 5 value: 727.7042 mgc: 17.38785 ustep: 0.4625005
iter: 6 value: 727.2654 mgc: 20.14047 ustep: 0.6801059
iter: 7 value: 727.1162 mgc: 20.8243 ustep: 0.5812568
iter: 8 value: 727.0647 mgc: 37.80618 ustep: 0.08587368
iter: 9 value: 727.016 mgc: 1.206429 ustep: 0.2931128
iter: 10 value: 726.9469 mgc: 2.170966 ustep: 0.5414448
iter: 11 value: 726.8884 mgc: 3.876527 ustep: 0.7358557
iter: 12 value: 726.8675 mgc: 3.054892 ustep: 0.6228894
iter: 13 value: 726.8606 mgc: 3.314936 ustep: 0.7892545
iter: 14 value: 726.8476 mgc: 17.45383 ustep: 0.1280165
iter: 15 value: 726.8448 mgc: 0.1399733 ustep: 0.3578581
iter: 16 value: 726.8405 mgc: 0.9561398 ustep: 0.5982526
iter: 17 value: 726.8352 mgc: 2.72008 ustep: 0.7734906
iter: 18 value: 726.8297 mgc: 2.046983 ustep: 0.8794952
iter: 19 value: 726.8272 mgc: 3.592476 ustep: 0.7505663
iter: 20 value: 726.8243 mgc: 1.046385 ustep: 0.8663657
iter: 21 value: 726.8227 mgc: 5.501506 ustep: 0.4869767
iter: 22 value: 726.8215 mgc: 0.150726 ustep: 0.6978674
iter: 23 value: 726.8195 mgc: 2.125852 ustep: 0.835401
iter: 24 value: 726.8185 mgc: 0.7410585 ustep: 0.7066911
iter: 25 value: 726.8169 mgc: 0.8084127 ustep: 0.8406652
iter: 26 value: 726.8162 mgc: 1.158424 ustep: 0.7116343
iter: 27 value: 726.8149 mgc: 0.2772861 ustep: 0.8435998
iter: 28 value: 726.8143 mgc: 0.9863105 ustep: 0.7144203
iter: 29 value: 726.8133 mgc: 0.1255608 ustep: 0.8452494
iter: 30 value: 726.8118 mgc: 0.5368925 ustep: 0.9193825
iter: 31 value: 726.8113 mgc: 0.7088295 ustep: 0.7970619
iter: 32 value: 726.811 mgc: 0.7188511 ustep: 0.6725094
iter: 33 value: 726.8105 mgc: 0.110306 ustep: 0.8200847
iter: 34 value: 726.8097 mgc: 0.2122105 ustep: 0.9055947
iter: 35 value: 726.8086 mgc: 0.3022532 ustep: 0.9516322
iter: 36 value: 726.8083 mgc: 0.4886483 ustep: 0.8434511
iter: 37 value: 726.8079 mgc: 0.07020467 ustep: 0.9184041
iter: 38 value: 726.8077 mgc: 0.7097498 ustep: 0.7958082
iter: 39 value: 726.8075 mgc: 0.1827432 ustep: 0.8920916
iter: 40 value: 726.8071 mgc: 0.4045056 ustep: 0.9445116
iter: 41 value: 726.807 mgc: 0.6065867 ustep: 0.8321749
iter: 42 value: 726.8068 mgc: 0.2301873 ustep: 0.912245
iter: 43 value: 726.8067 mgc: 0.336057 ustep: 0.9551197
iter: 44 value: 726.8066 mgc: 1.329632 ustep: 0.6116925
iter: 45 value: 726.8065 mgc: 0.00464961 ustep: 0.7821295
iter: 46 value: 726.8065 mgc: 0.005389011 ustep: 0.8843924
iter: 47 value: 726.8064 mgc: 0.01696426 ustep: 0.9404274
iter: 48 value: 726.8063 mgc: 0.06142288 ustep: 0.9697594
iter: 49 value: 726.8062 mgc: 0.1243131 ustep: 0.9847651
Not improving much - will try early exit...PD hess?: TRUE
mgc: 0.1418044
iter: 1 value: 726.8062 mgc: 0.1418044 ustep: 1
iter: 2 value: 726.8062 mgc: 0.282898 ustep: 0.989901
iter: 3 value: 726.8062 mgc: 0.1484499 ustep: 0.9949382
iter: 4 value: 726.8062 mgc: 0.1456828 ustep: 0.9974661
iter: 5 value: 726.8062 mgc: 0.02243069 ustep: 0.9987324
iter: 6 value: 726.8062 mgc: 0.002272117 ustep: 0.9993661
iter: 7 value: 726.8062 mgc: 1.148103e-05 ustep: 0.999683
iter: 8 mgc: 8.335236e-10
outer mgc: 194.0345
4: 1494.4291: -5.08461 -5.10143 -5.09697 -5.08657 -5.05774 -5.10592 -5.23474 -5.11035 -5.10065 -5.08304 -5.06792 -5.05184 -5.03043 -5.02034 -5.00838 -4.98313 1.60735 2.04235 0.254474 -0.248173 -0.174357 -0.0699612 -0.00312891 0.0405220 0.0568631 0.0706378 0.0789257 0.0986272 0.341789 1.21127 1.27505 -1.12049 -0.923284
iter: 1 value: 472.2083 mgc: 6.152353 ustep: 0.4367355
iter: 2 value: 459.5986 mgc: 346.3493 ustep: 0.1263996
iter: 3 value: 457.8297 mgc: 1.956649 ustep: 0.3555917
iter: 4 value: 456.9605 mgc: 18.84726 ustep: 0.5963555
iter: 5 value: 456.8097 mgc: 6.437362 ustep: 0.5227301
iter: 6 value: 456.7373 mgc: 3.238197 ustep: 0.7230285
iter: 7 value: 456.7251 mgc: 5.744103 ustep: 0.3779181
iter: 8 value: 456.7074 mgc: 0.7677887 ustep: 0.614789
iter: 9 value: 456.686 mgc: 4.977487 ustep: 0.7841064
iter: 10 value: 456.6774 mgc: 2.348627 ustep: 0.661569
iter: 11 value: 456.6741 mgc: 5.251022 ustep: 0.3426657
iter: 12 value: 456.672 mgc: 4.240061 ustep: 0.356084
iter: 13 value: 456.6697 mgc: 7.095877 ustep: 0.2030845
iter: 14 value: 456.6665 mgc: 0.07038186 ustep: 0.4507039
iter: 15 value: 456.6603 mgc: 0.4898636 ustep: 0.6713777
iter: 16 value: 456.6515 mgc: 1.396584 ustep: 0.8193945
iter: 17 value: 456.6476 mgc: 1.820132 ustep: 0.6920568
iter: 18 value: 456.6424 mgc: 0.4449313 ustep: 0.8319163
iter: 19 value: 456.6407 mgc: 4.951416 ustep: 0.2620007
iter: 20 value: 456.6395 mgc: 0.01390419 ustep: 0.5119089
iter: 21 value: 456.6372 mgc: 0.1935529 ustep: 0.7155065
iter: 22 value: 456.6335 mgc: 0.6497459 ustep: 0.8458916
iter: 23 value: 456.632 mgc: 0.9218048 ustep: 0.7166117
iter: 24 value: 456.6296 mgc: 0.2749381 ustep: 0.8465445
iter: 25 value: 456.6286 mgc: 1.30661 ustep: 0.7172386
iter: 26 value: 456.6269 mgc: 0.08413264 ustep: 0.8469147
iter: 27 value: 456.6263 mgc: 1.080345 ustep: 0.7175945
iter: 28 value: 456.6252 mgc: 0.07984449 ustep: 0.8471248
iter: 29 value: 456.6238 mgc: 0.5778038 ustep: 0.9204018
iter: 30 value: 456.6226 mgc: 0.4005203 ustep: 0.9593798
iter: 31 value: 456.6223 mgc: 0.9242462 ustep: 0.8566712
iter: 32 value: 456.622 mgc: 0.04944112 ustep: 0.9255728
iter: 33 value: 456.6218 mgc: 0.4937531 ustep: 0.9620707
iter: 34 value: 456.6216 mgc: 0.1640319 ustep: 0.980854
iter: 35 value: 456.6216 mgc: 0.3704456 ustep: 0.9903817
iter: 36 value: 456.6216 mgc: 0.08639588 ustep: 0.9951797
iter: 37 value: 456.6216 mgc: 0.06955047 ustep: 0.9975872
iter: 38 value: 456.6216 mgc: 0.004551444 ustep: 0.998793
iter: 39 value: 456.6216 mgc: 0.0001519879 ustep: 0.9993964
iter: 40 value: 456.6216 mgc: 2.194319e-07 ustep: 0.9996982
Not improving much - will try early exit...PD hess?: TRUE
mgc: 1.436501e-10
iter: 1 mgc: 1.436501e-10
outer mgc: 221.4737
5: 1441.0402: -5.22745 -5.27575 -5.26368 -5.23532 -5.15936 -5.29054 -5.62030 -5.30367 -5.27995 -5.23364 -5.19191 -5.14905 -5.09215 -5.06331 -5.03037 -4.96971 1.74097 1.65528 0.322435 -0.507558 -0.261556 -0.0522283 0.0489239 0.0971390 0.119227 0.145762 0.155933 0.162101 0.140622 1.17544 1.15193 -1.61519 -1.01450
iter: 1 value: 1019.492 mgc: 41.38881 ustep: 0.4367355
iter: 2 value: 367.5305 mgc: 1227.908 ustep: 0.004211849
iter: 3 value: 361.7781 mgc: 16.62722 ustep: 0.06499227
iter: 4 value: 359.0147 mgc: 4.975824 ustep: 0.2550103
iter: 5 value: 358.5052 mgc: 8.476856 ustep: 0.505035
iter: 6 value: 358.4006 mgc: 6.073882 ustep: 0.4620756
iter: 7 value: 358.3354 mgc: 1.90488 ustep: 0.6797935
iter: 8 value: 358.3214 mgc: 15.5923 ustep: 0.1954224
iter: 9 value: 358.307 mgc: 0.1813428 ustep: 0.4421219
iter: 10 value: 358.2872 mgc: 3.137492 ustep: 0.664956
iter: 11 value: 358.2642 mgc: 3.39496 ustep: 0.8154668
iter: 12 value: 358.2386 mgc: 4.584538 ustep: 0.9030417
iter: 13 value: 358.2155 mgc: 3.49945 ustep: 0.95029
iter: 14 value: 358.2013 mgc: 6.563115 ustep: 0.9748307
iter: 15 value: 358.1989 mgc: 3.693051 ustep: 0.6643426
iter: 16 value: 358.1964 mgc: 4.52876 ustep: 0.8150906
iter: 17 value: 358.1945 mgc: 2.395233 ustep: 0.9028334
iter: 18 value: 358.1915 mgc: 7.754113 ustep: 0.9501805
iter: 19 value: 358.1906 mgc: 1.895 ustep: 0.6013054
iter: 20 value: 358.1898 mgc: 2.891573 ustep: 0.7754613
iter: 21 value: 358.189 mgc: 1.326232 ustep: 0.8806148
iter: 22 value: 358.188 mgc: 4.145523 ustep: 0.9384169
iter: 23 value: 358.1877 mgc: 0.6829538 ustep: 0.8230628
iter: 24 value: 358.1871 mgc: 3.506398 ustep: 0.9072374
iter: 25 value: 358.1869 mgc: 0.4456183 ustep: 0.781965
iter: 26 value: 358.1866 mgc: 1.83942 ustep: 0.8842994
iter: 27 value: 358.1864 mgc: 0.5258578 ustep: 0.9403779
iter: 28 value: 358.1861 mgc: 2.344285 ustep: 0.9697339
iter: 29 value: 358.186 mgc: 0.2119587 ustep: 0.8764303
iter: 30 value: 358.1859 mgc: 1.053639 ustep: 0.936185
iter: 31 value: 358.1859 mgc: 0.2049466 ustep: 0.9675698
iter: 32 value: 358.1858 mgc: 0.841791 ustep: 0.9836529
iter: 33 value: 358.1858 mgc: 0.08802991 ustep: 0.9917936
iter: 34 value: 358.1858 mgc: 0.3927733 ustep: 0.9958887
iter: 35 value: 358.1858 mgc: 0.01501157 ustep: 0.9979425
Not improving much - will try early exit...PD hess?: TRUE
mgc: 0.0182519
iter: 1 value: 358.1858 mgc: 0.0182519 ustep: 1
iter: 2 value: 358.1858 mgc: 0.0001070516 ustep: 1
iter: 3 value: 358.1858 mgc: 2.440099e-07 ustep: 1
mgc: 9.298873e-11
outer mgc: 78.6421
6: 1409.3301: -5.38776 -5.46633 -5.44202 -5.39477 -5.27110 -5.45396 -6.04395 -5.51053 -5.46819 -5.39151 -5.32287 -5.25366 -5.16062 -5.11117 -5.05587 -4.96130 1.83668 1.75631 0.385659 -0.451081 -0.162924 -0.0663718 -0.0253947 0.0144991 0.0405260 0.0603379 0.0829285 0.115770 0.258097 0.676482 1.23649 -2.03854 -1.07937
iter: 1 value: 1287.553 mgc: 35.58927 ustep: 0.0692153
iter: 2 value: 951.8298 mgc: 2659.514 ustep: 0.0374424
iter: 3 value: 836.8373 mgc: 26.98563 ustep: 0.1019815
iter: 4 value: 721.9543 mgc: 515.7929 ustep: 0.09169891
iter: 5 value: 694.0569 mgc: 32.23695 ustep: 0.302888
iter: 6 value: 596.7166 mgc: 930.1569 ustep: 0.006221173
iter: 7 value: 580.2291 mgc: 6.616372 ustep: 0.07896652
iter: 8 value: 554.2974 mgc: 16.09766 ustep: 0.2810817
iter: 9 value: 549.3066 mgc: 41.6406 ustep: 0.09008506
iter: 10 value: 542.2985 mgc: 3.384409 ustep: 0.3002117
iter: 11 value: 541.0684 mgc: 27.48286 ustep: 0.09445179
iter: 12 value: 538.8528 mgc: 0.9018003 ustep: 0.3073994
iter: 13 value: 538.1374 mgc: 10.5178 ustep: 0.1829715
iter: 14 value: 536.8945 mgc: 1.698744 ustep: 0.4278089
iter: 15 value: 536.6621 mgc: 13.75444 ustep: 0.1242336
iter: 16 value: 536.1202 mgc: 0.4333822 ustep: 0.3525326
iter: 17 value: 535.7138 mgc: 10.67053 ustep: 0.3626139
iter: 18 value: 535.1677 mgc: 3.856746 ustep: 0.6022141
iter: 19 value: 535.0596 mgc: 24.85538 ustep: 0.04565736
iter: 20 value: 534.9599 mgc: 0.1889164 ustep: 0.2137545
iter: 21 value: 534.7283 mgc: 2.62979 ustep: 0.4623896
iter: 22 value: 534.5658 mgc: 6.975758 ustep: 0.4342927
iter: 23 value: 534.3147 mgc: 2.389878 ustep: 0.659043
iter: 24 value: 534.2754 mgc: 13.37322 ustep: 0.09908995
iter: 25 value: 534.2173 mgc: 0.1573103 ustep: 0.3148541
iter: 26 value: 534.0918 mgc: 1.443089 ustep: 0.5611625
iter: 27 value: 534.0521 mgc: 6.578714 ustep: 0.2922164
iter: 28 value: 533.9613 mgc: 0.613758 ustep: 0.5406164
iter: 29 value: 533.8984 mgc: 5.412776 ustep: 0.4854543
iter: 30 value: 533.7829 mgc: 4.596664 ustep: 0.6967758
iter: 31 value: 533.7637 mgc: 12.4399 ustep: 0.1063674
iter: 32 value: 533.7393 mgc: 0.07910043 ustep: 0.3262076
iter: 33 value: 533.68 mgc: 0.8423042 ustep: 0.5711887
iter: 34 value: 533.6385 mgc: 4.654717 ustep: 0.5057781
iter: 35 value: 533.5571 mgc: 1.7565 ustep: 0.7112097
iter: 36 value: 533.5351 mgc: 9.096197 ustep: 0.3707943
iter: 37 value: 533.489 mgc: 0.4701501 ustep: 0.6089679
iter: 38 value: 533.4579 mgc: 4.338852 ustep: 0.5313169
iter: 39 value: 533.3964 mgc: 1.378433 ustep: 0.728942
iter: 40 value: 533.3807 mgc: 7.265144 ustep: 0.3815537
iter: 41 value: 533.3471 mgc: 0.3513494 ustep: 0.6177386
iter: 42 value: 533.3245 mgc: 2.925801 ustep: 0.5373286
iter: 43 value: 533.2788 mgc: 1.026826 ustep: 0.7330537
iter: 44 value: 533.2678 mgc: 4.980514 ustep: 0.3841111
iter: 45 value: 533.2432 mgc: 0.2488592 ustep: 0.619805
iter: 46 value: 533.1968 mgc: 1.815646 ustep: 0.7872982
iter: 47 value: 533.1737 mgc: 4.346107 ustep: 0.6642396
iter: 48 value: 533.1313 mgc: 0.9927857 ustep: 0.8150274
iter: 49 value: 533.1229 mgc: 5.258982 ustep: 0.441529
iter: 50 value: 533.1056 mgc: 0.1694953 ustep: 0.6645101
iter: 51 value: 533.073 mgc: 1.191216 ustep: 0.8151933
iter: 52 value: 533.0578 mgc: 3.005417 ustep: 0.6883069
iter: 53 value: 533.0292 mgc: 0.6174069 ustep: 0.8296596
iter: 54 value: 533.0164 mgc: 2.911039 ustep: 0.7013758
iter: 55 value: 532.9924 mgc: 0.4513278 ustep: 0.8374981
iter: 56 value: 532.9819 mgc: 2.206702 ustep: 0.7086521
iter: 57 value: 532.9619 mgc: 0.3427178 ustep: 0.8418306
iter: 58 value: 532.9296 mgc: 1.545208 ustep: 0.9175215
iter: 59 value: 532.8866 mgc: 2.169624 ustep: 0.9578776
iter: 60 value: 532.8848 mgc: 2.902553 ustep: 0.3817896
iter: 61 value: 532.882 mgc: 0.01856691 ustep: 0.6179295
iter: 62 value: 532.8762 mgc: 0.1056172 ustep: 0.7861063
iter: 63 value: 532.8657 mgc: 0.3640682 ustep: 0.8866377
iter: 64 value: 532.8496 mgc: 0.8367829 ustep: 0.9416202
iter: 65 value: 532.8303 mgc: 1.243663 ustep: 0.9703742
iter: 66 value: 532.8148 mgc: 1.501234 ustep: 0.9850772
iter: 67 value: 532.8077 mgc: 1.60543 ustep: 0.9925113
iter: 68 value: 532.806 mgc: 1.342457 ustep: 0.996249
iter: 69 value: 532.8057 mgc: 0.9417276 ustep: 0.9981229
iter: 70 value: 532.8057 mgc: 0.3216886 ustep: 0.9990611
iter: 71 value: 532.8057 mgc: 0.0616443 ustep: 0.9995305
iter: 72 value: 532.8057 mgc: 0.001548052 ustep: 0.9997652
iter: 73 value: 532.8057 mgc: 2.886849e-06 ustep: 0.9998826
iter: 74 mgc: 4.725798e-10
iter: 1 value: 441.191 mgc: 10.94923 ustep: 0.4367355
iter: 2 value: 363.329 mgc: 681.6562 ustep: 0.03321209
iter: 3 value: 361.6817 mgc: 0.9243718 ustep: 0.1823236
iter: 4 value: 361.1607 mgc: 4.437244 ustep: 0.427051
iter: 5 value: 361.053 mgc: 3.034912 ustep: 0.4113385
iter: 6 value: 360.9756 mgc: 1.480091 ustep: 0.6413926
iter: 7 value: 360.9402 mgc: 3.343311 ustep: 0.8008898
iter: 8 value: 360.926 mgc: 2.840125 ustep: 0.894935
iter: 9 value: 360.9225 mgc: 2.381122 ustep: 0.7675774
iter: 10 value: 360.9189 mgc: 0.7438291 ustep: 0.8761274
iter: 11 value: 360.9181 mgc: 2.640331 ustep: 0.2907094
iter: 12 value: 360.9175 mgc: 0.01284491 ustep: 0.5392209
iter: 13 value: 360.9163 mgc: 0.08643085 ustep: 0.7343432
iter: 14 value: 360.9145 mgc: 0.3159257 ustep: 0.8569526
iter: 15 value: 360.9121 mgc: 0.6670763 ustep: 0.9257247
iter: 16 value: 360.9098 mgc: 0.7969813 ustep: 0.9621497
iter: 17 value: 360.9095 mgc: 0.9679664 ustep: 0.6280368
iter: 18 value: 360.9092 mgc: 0.06036474 ustep: 0.7925085
iter: 19 value: 360.9087 mgc: 0.2268152 ustep: 0.8902404
iter: 20 value: 360.9081 mgc: 0.3369008 ustep: 0.9435312
iter: 21 value: 360.9075 mgc: 0.4316217 ustep: 0.9713582
iter: 22 value: 360.9072 mgc: 0.4559727 ustep: 0.9855765
iter: 23 value: 360.9071 mgc: 0.4405598 ustep: 0.9927628
iter: 24 value: 360.907 mgc: 0.3180838 ustep: 0.9963752
iter: 25 value: 360.907 mgc: 0.2222631 ustep: 0.9981861
iter: 26 value: 360.907 mgc: 0.07968535 ustep: 0.9990927
iter: 27 value: 360.907 mgc: 0.02058241 ustep: 0.9995463
iter: 28 value: 360.907 mgc: 0.0007632801 ustep: 0.9997732
iter: 29 value: 360.907 mgc: 2.472727e-06 ustep: 0.9998866
iter: 30 Not improving much - will try early exit...PD hess?: TRUE
mgc: 2.099099e-10
iter: 1 mgc: 2.099099e-10
outer mgc: 154.3477
7: 1383.1891: -5.41100 -5.49117 -5.46421 -5.41473 -5.28606 -5.47529 -6.10534 -5.53563 -5.48806 -5.40721 -5.33647 -5.26566 -5.16993 -5.11974 -5.06309 -4.96905 1.87338 1.88962 0.397347 -0.538563 -0.287431 -0.157531 -0.0347086 0.0554676 0.0961708 0.133824 0.159344 0.189821 0.260309 0.831587 1.23799 -2.04249 -1.09201
iter: 1 value: 297.6494 mgc: 5.474202 ustep: 0.6827823
iter: 2 value: 275.5967 mgc: 440.6598 ustep: 0.003409796
iter: 3 value: 275.5102 mgc: 4.359477 ustep: 0.05848762
iter: 4 value: 275.414 mgc: 0.4154436 ustep: 0.2419179
iter: 5 value: 275.3737 mgc: 5.136954 ustep: 0.2871616
iter: 6 value: 275.3411 mgc: 2.671372 ustep: 0.535921
iter: 7 value: 275.3336 mgc: 8.855579 ustep: 0.2804961
iter: 8 value: 275.3248 mgc: 0.7886821 ustep: 0.5296659
iter: 9 value: 275.3219 mgc: 6.723984 ustep: 0.2776375
iter: 10 value: 275.3176 mgc: 0.4488526 ustep: 0.5269605
iter: 11 value: 275.3149 mgc: 4.199327 ustep: 0.4764525
iter: 12 value: 275.3115 mgc: 1.014378 ustep: 0.6902863
iter: 13 value: 275.3099 mgc: 6.061119 ustep: 0.3586098
iter: 14 value: 275.308 mgc: 0.2763343 ustep: 0.5988805
iter: 15 value: 275.3067 mgc: 2.797959 ustep: 0.5244439
iter: 16 value: 275.3048 mgc: 0.6389877 ustep: 0.7242126
iter: 17 value: 275.3041 mgc: 3.422527 ustep: 0.3786422
iter: 18 value: 275.3031 mgc: 0.1572474 ustep: 0.6153776
iter: 19 value: 275.3015 mgc: 1.213527 ustep: 0.7844816
iter: 20 value: 275.3008 mgc: 1.553924 ustep: 0.6618822
iter: 21 value: 275.2996 mgc: 0.5332362 ustep: 0.8135801
iter: 22 value: 275.299 mgc: 1.740918 ustep: 0.6868762
iter: 23 value: 275.2982 mgc: 0.2275819 ustep: 0.8287971
iter: 24 value: 275.2978 mgc: 1.289072 ustep: 0.7005838
iter: 25 value: 275.2972 mgc: 0.1283003 ustep: 0.8370251
iter: 26 value: 275.2965 mgc: 0.7123558 ustep: 0.9148993
iter: 27 value: 275.2959 mgc: 0.3285268 ustep: 0.956508
iter: 28 value: 275.2958 mgc: 1.14251 ustep: 0.8516397
iter: 29 value: 275.2957 mgc: 0.1729436 ustep: 0.922851
iter: 30 value: 275.2955 mgc: 0.4808425 ustep: 0.9606553
iter: 31 value: 275.2955 mgc: 0.08989133 ustep: 0.9801322
iter: 32 value: 275.2955 mgc: 0.2315187 ustep: 0.9900173
iter: 33 value: 275.2955 mgc: 0.04746762 ustep: 0.9949966
iter: 34 value: 275.2955 mgc: 0.02378964 ustep: 0.9974954
iter: 35 value: 275.2955 mgc: 0.001024808 ustep: 0.9987471
iter: 36 value: 275.2955 mgc: 1.323953e-05 ustep: 0.9993734
Not improving much - will try early exit...PD hess?: TRUE
mgc: 1.955479e-08
iter: 1 value: 275.2955 mgc: 1.955479e-08 ustep: 1
iter: 2 mgc: 7.289813e-11
outer mgc: 150.063
8: 1367.8839: -5.44344 -5.52697 -5.49678 -5.44408 -5.30788 -5.49881 -6.18971 -5.57175 -5.51885 -5.43317 -5.35875 -5.28454 -5.18353 -5.13061 -5.07061 -4.97240 1.89240 1.63193 0.410948 -0.556365 -0.324413 -0.155853 -0.000479191 0.0959462 0.139546 0.183570 0.215288 0.249779 0.295922 0.888329 1.25901 -2.06695 -1.10937
iter: 1 value: 286.5852 mgc: 7.280967 ustep: 0.2494656
iter: 2 value: 280.7661 mgc: 470.3558 ustep: 0.002697912
iter: 3 value: 279.5839 mgc: 3.657856 ustep: 0.05203624
iter: 4 value: 277.6181 mgc: 7.021325 ustep: 0.2281917
iter: 5 value: 277.3691 mgc: 41.20681 ustep: 0.0397701
iter: 6 value: 276.8471 mgc: 0.8543562 ustep: 0.1995045
iter: 7 value: 276.7153 mgc: 26.6311 ustep: 0.071292
iter: 8 value: 276.4372 mgc: 0.8338395 ustep: 0.2670789
iter: 9 value: 276.3709 mgc: 19.81924 ustep: 0.08688805
iter: 10 value: 276.232 mgc: 0.4749588 ustep: 0.2948383
iter: 11 value: 276.2011 mgc: 11.62117 ustep: 0.09322481
iter: 12 value: 276.1278 mgc: 0.3442397 ustep: 0.3053968
iter: 13 value: 276.0995 mgc: 6.745701 ustep: 0.1821438
iter: 14 value: 276.0471 mgc: 0.8529569 ustep: 0.4268404
iter: 15 value: 276.0364 mgc: 9.214403 ustep: 0.1239994
iter: 16 value: 276.0125 mgc: 0.2037145 ustep: 0.3522003
iter: 17 value: 275.9945 mgc: 3.877409 ustep: 0.3623944
iter: 18 value: 275.9681 mgc: 1.926557 ustep: 0.6020318
iter: 19 value: 275.9606 mgc: 11.57164 ustep: 0.170476
iter: 20 value: 275.9492 mgc: 0.1222002 ustep: 0.4129462
iter: 21 value: 275.94 mgc: 3.000708 ustep: 0.4021677
iter: 22 value: 275.9233 mgc: 1.61571 ustep: 0.6342035
iter: 23 value: 275.9193 mgc: 7.47004 ustep: 0.1803406
iter: 24 value: 275.9122 mgc: 0.1234704 ustep: 0.4247228
iter: 25 value: 275.899 mgc: 1.50761 ustep: 0.6517424
iter: 26 value: 275.8947 mgc: 4.727723 ustep: 0.3373926
iter: 27 value: 275.8861 mgc: 0.3039615 ustep: 0.580897
iter: 28 value: 275.8803 mgc: 2.390916 ustep: 0.5122909
iter: 29 value: 275.87 mgc: 0.7064011 ustep: 0.7157734
iter: 30 value: 275.8668 mgc: 3.620377 ustep: 0.3735233
iter: 31 value: 275.8611 mgc: 0.1344853 ustep: 0.6112044
iter: 32 value: 275.8518 mgc: 1.112311 ustep: 0.7818175
iter: 33 value: 275.8398 mgc: 2.326357 ustep: 0.884216
iter: 34 value: 275.8373 mgc: 3.333092 ustep: 0.5056391
iter: 35 value: 275.8334 mgc: 0.2309305 ustep: 0.7111119
iter: 36 value: 275.8275 mgc: 0.919079 ustep: 0.8432902
iter: 37 value: 275.8202 mgc: 1.796073 ustep: 0.9183165
iter: 38 value: 275.8191 mgc: 2.139454 ustep: 0.5479455
iter: 39 value: 275.8174 mgc: 0.0770709 ustep: 0.7402594
iter: 40 value: 275.8146 mgc: 0.384916 ustep: 0.8603972
iter: 41 value: 275.811 mgc: 0.8406609 ustep: 0.9275832
iter: 42 value: 275.8078 mgc: 1.16467 ustep: 0.9631149
iter: 43 value: 275.8058 mgc: 1.302901 ustep: 0.981386
iter: 44 value: 275.8051 mgc: 1.163707 ustep: 0.9906502
iter: 45 value: 275.8048 mgc: 0.7999975 ustep: 0.9953146
iter: 46 value: 275.8048 mgc: 0.4064016 ustep: 0.9976548
iter: 47 value: 275.8048 mgc: 0.1234037 ustep: 0.9988268
iter: 48 value: 275.8048 mgc: 0.0112664 ustep: 0.9994133
iter: 49 value: 275.8048 mgc: 0.000206533 ustep: 0.9997066
iter: 50 value: 275.8048 mgc: 9.765695e-08 ustep: 0.9998533
iter: 51 mgc: 8.417977e-11
iter: 1 mgc: 8.417977e-11
outer mgc: 55.49116
9: 1352.2808: -5.50646 -5.59579 -5.55917 -5.50046 -5.35037 -5.53691 -6.35172 -5.63969 -5.57716 -5.48342 -5.40222 -5.32149 -5.21006 -5.15096 -5.08357 -4.98090 1.89708 1.73777 0.428858 -0.652734 -0.409343 -0.158056 -0.00723392 0.0545519 0.0900988 0.131239 0.169684 0.209744 0.314101 0.949739 1.26704 -2.09930 -1.13358
iter: 1 value: 297.4055 mgc: 4.677481 ustep: 0.2494656
iter: 2 value: 291.5568 mgc: 316.8936 ustep: 0.0107502
iter: 3 value: 289.9808 mgc: 2.119182 ustep: 0.1037728
iter: 4 value: 289.0035 mgc: 36.22561 ustep: 0.09263174
iter: 5 value: 287.9104 mgc: 7.216648 ustep: 0.1659715
iter: 6 value: 287.3392 mgc: 32.62675 ustep: 0.1226097
iter: 7 value: 286.8081 mgc: 4.878217 ustep: 0.3502216
iter: 8 value: 286.359 mgc: 106.8246 ustep: 0.05444231
iter: 9 value: 286.1232 mgc: 2.417439 ustep: 0.2334054
iter: 10 value: 286.0226 mgc: 13.54805 ustep: 0.1520842
iter: 11 value: 285.8662 mgc: 2.384729 ustep: 0.3900407
iter: 12 value: 285.8338 mgc: 26.082 ustep: 0.05936728
iter: 13 value: 285.7802 mgc: 0.3401267 ustep: 0.2437297
iter: 14 value: 285.7343 mgc: 7.913975 ustep: 0.288452
iter: 15 value: 285.7035 mgc: 2.640229 ustep: 0.5371236
iter: 16 value: 285.65 mgc: 45.77678 ustep: 0.04039355
iter: 17 value: 285.6338 mgc: 0.1871627 ustep: 0.2010614
iter: 18 value: 285.6007 mgc: 3.915754 ustep: 0.4484538
iter: 19 value: 285.5887 mgc: 16.16958 ustep: 0.129267
iter: 20 value: 285.5664 mgc: 0.7545556 ustep: 0.3596013
iter: 21 value: 285.5578 mgc: 13.84975 ustep: 0.1081038
iter: 22 value: 285.5393 mgc: 0.4995543 ustep: 0.3288586
iter: 23 value: 285.5293 mgc: 9.862812 ustep: 0.1918342
iter: 24 value: 285.509 mgc: 1.242387 ustep: 0.4380451
iter: 25 value: 285.4985 mgc: 18.11948 ustep: 0.1267187
iter: 26 value: 285.483 mgc: 0.4400147 ustep: 0.3560401
iter: 27 value: 285.4741 mgc: 10.74184 ustep: 0.2030663
iter: 28 value: 285.4582 mgc: 0.9678614 ustep: 0.4506837
iter: 29 value: 285.4488 mgc: 17.63688 ustep: 0.1298159
iter: 30 value: 285.4363 mgc: 0.3556177 ustep: 0.3603637
iter: 31 value: 285.4293 mgc: 9.541551 ustep: 0.2048562
iter: 32 value: 285.4162 mgc: 0.8489297 ustep: 0.4526652
iter: 33 value: 285.4091 mgc: 15.18047 ustep: 0.1303045
iter: 34 value: 285.399 mgc: 0.3167417 ustep: 0.3610411
iter: 35 value: 285.3935 mgc: 8.06599 ustep: 0.2051367
iter: 36 value: 285.3826 mgc: 0.7598135 ustep: 0.4529749
iter: 37 value: 285.3773 mgc: 12.73497 ustep: 0.130381
iter: 38 value: 285.3691 mgc: 0.2814555 ustep: 0.361147
iter: 39 value: 285.3648 mgc: 6.727231 ustep: 0.2051806
iter: 40 value: 285.3557 mgc: 0.6749293 ustep: 0.4530233
iter: 41 value: 285.3517 mgc: 10.59703 ustep: 0.130393
iter: 42 value: 285.345 mgc: 0.2487437 ustep: 0.3611635
iter: 43 value: 285.3416 mgc: 5.552703 ustep: 0.2051874
iter: 44 value: 285.3339 mgc: 0.5972426 ustep: 0.4530309
iter: 45 value: 285.3295 mgc: 8.745179 ustep: 0.2438095
iter: 46 value: 285.3252 mgc: 0.9075777 ustep: 0.2885088
iter: 47 value: 285.3209 mgc: 3.689858 ustep: 0.3196567
iter: 48 value: 285.313 mgc: 1.350208 ustep: 0.5654253
iter: 49 value: 285.3094 mgc: 10.52889 ustep: 0.1598811
iter: 50 value: 285.3046 mgc: 0.2311868 ustep: 0.3999114
iter: 51 value: 285.3021 mgc: 5.281792 ustep: 0.2213115
iter: 52 value: 285.2968 mgc: 0.4392388 ustep: 0.4704905
iter: 53 value: 285.294 mgc: 6.670273 ustep: 0.2513484
iter: 54 value: 285.289 mgc: 0.337967 ustep: 0.5013965
iter: 55 value: 285.2863 mgc: 7.620152 ustep: 0.2649207
iter: 56 value: 285.2839 mgc: 3.291631 ustep: 0.3033729
iter: 57 value: 285.2815 mgc: 7.522373 ustep: 0.181307
iter: 58 value: 285.2779 mgc: 0.06471906 ustep: 0.425859
iter: 59 value: 285.2747 mgc: 2.896378 ustep: 0.4105639
iter: 60 value: 285.2692 mgc: 0.9313938 ustep: 0.6407885
iter: 61 value: 285.2672 mgc: 7.458604 ustep: 0.182433
iter: 62 value: 285.2645 mgc: 0.1328686 ustep: 0.4271791
iter: 63 value: 285.2621 mgc: 2.67444 ustep: 0.4114217
iter: 64 value: 285.2576 mgc: 0.7723814 ustep: 0.6414575
iter: 65 value: 285.2562 mgc: 5.904365 ustep: 0.1826471
iter: 66 value: 285.2541 mgc: 0.1076249 ustep: 0.4274296
iter: 67 value: 285.2522 mgc: 1.892323 ustep: 0.4115845
iter: 68 value: 285.2484 mgc: 0.6644803 ustep: 0.6415843
iter: 69 value: 285.247 mgc: 4.17634 ustep: 0.3320305
iter: 70 value: 285.2443 mgc: 0.1796169 ustep: 0.5762632
iter: 71 value: 285.2433 mgc: 3.37671 ustep: 0.2993834
iter: 72 value: 285.241 mgc: 0.1454144 ustep: 0.5472047
iter: 73 value: 285.2393 mgc: 2.133842 ustep: 0.4898127
iter: 74 value: 285.2361 mgc: 0.337487 ustep: 0.6998962
iter: 75 value: 285.235 mgc: 3.984622 ustep: 0.3641417
iter: 76 value: 285.2329 mgc: 0.03834528 ustep: 0.6034812
iter: 77 value: 285.2315 mgc: 2.099016 ustep: 0.5275733
iter: 78 value: 285.2288 mgc: 0.1854416 ustep: 0.7263698
iter: 79 value: 285.2279 mgc: 3.188234 ustep: 0.3799663
iter: 80 value: 285.2263 mgc: 0.06264297 ustep: 0.6164524
iter: 81 value: 285.2253 mgc: 1.164193 ustep: 0.5364448
iter: 82 value: 285.2231 mgc: 0.2270996 ustep: 0.7324507
iter: 83 value: 285.2219 mgc: 1.615106 ustep: 0.6202641
iter: 84 value: 285.2197 mgc: 0.03090438 ustep: 0.7875897
iter: 85 value: 285.2191 mgc: 2.847465 ustep: 0.4207207
iter: 86 value: 285.2181 mgc: 0.02262662 ustep: 0.648665
iter: 87 value: 285.2163 mgc: 0.4920465 ustep: 0.8054169
iter: 88 value: 285.2135 mgc: 0.6428348 ustep: 0.8974605
iter: 89 value: 285.2126 mgc: 0.3017916 ustep: 0.7704652
iter: 90 value: 285.2121 mgc: 1.468837 ustep: 0.6503262
iter: 91 value: 285.2112 mgc: 0.08612553 ustep: 0.8064474
iter: 92 value: 285.21 mgc: 0.7070313 ustep: 0.8980344
iter: 93 value: 285.2098 mgc: 1.703007 ustep: 0.5215401
iter: 94 value: 285.2095 mgc: 0.3098327 ustep: 0.7222051
iter: 95 value: 285.2089 mgc: 0.0683563 ustep: 0.8498415
iter: 96 value: 285.2082 mgc: 0.3613471 ustep: 0.9218763
iter: 97 value: 285.2075 mgc: 0.2756689 ustep: 0.9601479
iter: 98 value: 285.2072 mgc: 0.5598313 ustep: 0.9798734
iter: 99 value: 285.2071 mgc: 1.370125 ustep: 0.6826691
iter: 100 value: 285.2071 mgc: 0.8191024 ustep: 0.5831147
iter: 101 value: 285.2071 mgc: 0.09451201 ustep: 0.7636431
iter: 102 value: 285.2071 mgc: 0.04643361 ustep: 0.8738794
iter: 103 value: 285.207 mgc: 0.02459449 ustep: 0.9348217
iter: 104 value: 285.207 mgc: 0.02256497 ustep: 0.9668651
iter: 105 value: 285.207 mgc: 0.03801322 ustep: 0.9832946
iter: 106 value: 285.207 mgc: 0.03004802 ustep: 0.991613
Not improving much - will try early exit...PD hess?: TRUE
mgc: 0.01202621
iter: 1 value: 285.207 mgc: 0.01202621 ustep: 1
iter: 2 value: 285.207 mgc: 0.002379219 ustep: 1
iter: 3 value: 285.207 mgc: 2.071378e-06 ustep: 1
iter: 4 mgc: 7.479173e-11
outer mgc: 96.86754
10: 1350.8215: -5.56124 -5.65506 -5.61244 -5.54864 -5.38725 -5.56930 -6.49162 -5.69781 -5.62674 -5.52595 -5.43922 -5.35363 -5.23400 -5.17005 -5.09637 -4.98584 1.91821 1.78263 0.446646 -0.620912 -0.347840 -0.0706833 0.0748698 0.145910 0.180142 0.218989 0.249651 0.281666 0.302176 0.908326 1.25723 -2.10509 -1.15441
iter: 1 value: 255.1664 mgc: 2.824979 ustep: 0.1336527
iter: 2 value: 254.159 mgc: 181.6559 ustep: 0.00708213
iter: 3 value: 253.1398 mgc: 2.015939 ustep: 0.08424698
iter: 4 value: 252.7149 mgc: 41.97683 ustep: 0.04194957
iter: 5 value: 251.761 mgc: 2.940972 ustep: 0.2048955
iter: 6 value: 251.4468 mgc: 91.21979 ustep: 0.01865056
iter: 7 value: 251.069 mgc: 0.9587566 ustep: 0.1366534
iter: 8 value: 250.9323 mgc: 32.75778 ustep: 0.05605016
iter: 9 value: 250.6513 mgc: 1.35558 ustep: 0.2368255
iter: 10 value: 250.5672 mgc: 45.55052 ustep: 0.0408067
iter: 11 value: 250.4443 mgc: 0.5618461 ustep: 0.2020865
iter: 12 value: 250.4043 mgc: 21.81372 ustep: 0.07189759
iter: 13 value: 250.3294 mgc: 0.6585465 ustep: 0.2682105
iter: 14 value: 250.3031 mgc: 22.14675 ustep: 0.08714654
iter: 15 value: 250.2651 mgc: 0.2710358 ustep: 0.2952764
iter: 16 value: 250.2489 mgc: 19.61811 ustep: 0.09332482
iter: 17 value: 250.2265 mgc: 0.2555525 ustep: 0.3055606
iter: 18 value: 250.2174 mgc: 14.22357 ustep: 0.09567382
iter: 19 value: 250.2019 mgc: 0.290157 ustep: 0.3093809
iter: 20 value: 250.1931 mgc: 10.43364 ustep: 0.1837904
iter: 21 value: 250.1887 mgc: 0.6369065 ustep: 0.428765
iter: 22 value: 250.1699 mgc: 28.57607 ustep: 0.06429321
iter: 23 value: 250.1625 mgc: 0.09590087 ustep: 0.2536357
iter: 24 value: 250.1549 mgc: 3.400364 ustep: 0.2954651
iter: 25 value: 250.1418 mgc: 2.455342 ustep: 0.5436127
iter: 26 value: 250.1367 mgc: 11.72223 ustep: 0.1538376
iter: 27 value: 250.129 mgc: 0.3544034 ustep: 0.3922821
iter: 28 value: 250.1248 mgc: 7.773309 ustep: 0.2181224
iter: 29 value: 250.1169 mgc: 0.5682971 ustep: 0.467089
iter: 30 value: 250.1138 mgc: 9.138841 ustep: 0.1338879
iter: 31 value: 250.1085 mgc: 0.1464297 ustep: 0.3659703
iter: 32 value: 250.1038 mgc: 3.71671 ustep: 0.3714681
iter: 33 value: 250.096 mgc: 1.626427 ustep: 0.6095209
iter: 34 value: 250.0928 mgc: 9.771259 ustep: 0.1727223
iter: 35 value: 250.0887 mgc: 0.1715967 ustep: 0.4156572
iter: 36 value: 250.0852 mgc: 3.314748 ustep: 0.4039314
iter: 37 value: 250.0792 mgc: 1.264623 ustep: 0.6355924
iter: 38 value: 250.0772 mgc: 7.345594 ustep: 0.1807797
iter: 39 value: 250.0743 mgc: 0.1131414 ustep: 0.4252394
iter: 40 value: 250.0693 mgc: 1.877624 ustep: 0.6521386
iter: 41 value: 250.0677 mgc: 3.372932 ustep: 0.3376036
iter: 42 value: 250.0643 mgc: 0.4025138 ustep: 0.5810785
iter: 43 value: 250.062 mgc: 3.029329 ustep: 0.512413
iter: 44 value: 250.0581 mgc: 0.7449957 ustep: 0.7158587
iter: 45 value: 250.0567 mgc: 4.48154 ustep: 0.3735745
iter: 46 value: 250.0545 mgc: 0.1419741 ustep: 0.6112463
iter: 47 value: 250.053 mgc: 1.733749 ustep: 0.5328753
iter: 48 value: 250.0502 mgc: 0.461285 ustep: 0.7300101
iter: 49 value: 250.0494 mgc: 2.267086 ustep: 0.6183898
iter: 50 value: 250.0479 mgc: 4.592459 ustep: 0.5377763
iter: 51 value: 250.047 mgc: 3.875938 ustep: 0.2813473
iter: 52 value: 250.0461 mgc: 0.2624982 ustep: 0.5304688
iter: 53 value: 250.0444 mgc: 0.03962433 ustep: 0.72836
iter: 54 value: 250.0418 mgc: 0.4849691 ustep: 0.8534548
iter: 55 value: 250.0408 mgc: 1.306811 ustep: 0.7239453
iter: 56 value: 250.0391 mgc: 0.1505372 ustep: 0.8508647
iter: 57 value: 250.0384 mgc: 1.018137 ustep: 0.7214158
iter: 58 value: 250.0373 mgc: 0.09417602 ustep: 0.849377
iter: 59 value: 250.0359 mgc: 0.5500136 ustep: 0.9216244
iter: 60 value: 250.0346 mgc: 0.3583348 ustep: 0.9600167
iter: 61 value: 250.0345 mgc: 1.098946 ustep: 0.622857
iter: 62 value: 250.0344 mgc: 0.01485044 ustep: 0.789234
iter: 63 value: 250.0341 mgc: 0.06476372 ustep: 0.8883996
iter: 64 value: 250.0339 mgc: 0.1274963 ustep: 0.9425553
iter: 65 value: 250.0337 mgc: 0.1905021 ustep: 0.9708558
iter: 66 value: 250.0336 mgc: 0.1935207 ustep: 0.9853216
iter: 67 value: 250.0336 mgc: 0.1441445 ustep: 0.9926344
iter: 68 value: 250.0336 mgc: 0.06154524 ustep: 0.9963108
iter: 69 value: 250.0336 mgc: 0.01157601 ustep: 0.9981539
iter: 70 value: 250.0336 mgc: 0.0005146661 ustep: 0.9990766
Not improving much - will try early exit...PD hess?: TRUE
mgc: 3.218381e-06
iter: 1 value: 250.0336 mgc: 3.218381e-06 ustep: 1
iter: 2 mgc: 4.496087e-09
outer mgc: 32.22559
11: 1331.2016: -5.56906 -5.66345 -5.61992 -5.55532 -5.39228 -5.57505 -6.51162 -5.70605 -5.63374 -5.53179 -5.44418 -5.35783 -5.23700 -5.17239 -5.09786 -4.98895 1.92630 1.71372 0.450240 -0.670191 -0.392291 -0.123806 0.0213028 0.0973256 0.134529 0.175229 0.206182 0.238222 0.296382 0.920726 1.25367 -2.09784 -1.15762
iter: 1 value: 219.7891 mgc: 1.8844 ustep: 0.8994163
iter: 2 value: 219.2607 mgc: 145.3388 ustep: 0.01149918
iter: 3 value: 219.2601 mgc: 0.2312679 ustep: 0.1073235
iter: 4 value: 219.2592 mgc: 0.03420363 ustep: 0.3276699
iter: 5 value: 219.2581 mgc: 0.1967672 ustep: 0.5724673
iter: 6 value: 219.257 mgc: 0.586422 ustep: 0.7566401
iter: 7 value: 219.2559 mgc: 1.114366 ustep: 0.8698636
iter: 8 value: 219.2549 mgc: 1.123686 ustep: 0.9326715
iter: 9 value: 219.2546 mgc: 0.7248207 ustep: 0.8148581
iter: 10 value: 219.2545 mgc: 0.8646934 ustep: 0.9027046
iter: 11 value: 219.2541 mgc: 3.136209 ustep: 0.3124085
iter: 12 value: 219.2541 mgc: 0.002933603 ustep: 0.5589793
iter: 13 value: 219.254 mgc: 0.002188766 ustep: 0.7476744
iter: 14 value: 219.2539 mgc: 0.006228564 ustep: 0.8646952
iter: 15 value: 219.2538 mgc: 0.03234014 ustep: 0.9298969
iter: 16 value: 219.2537 mgc: 0.08610198 ustep: 0.9643152
iter: 17 value: 219.2536 mgc: 0.1146184 ustep: 0.9819973
iter: 18 value: 219.2536 mgc: 0.08972054 ustep: 0.9909587
iter: 19 value: 219.2536 mgc: 0.03972951 ustep: 0.9954695
Not improving much - will try early exit...PD hess?: TRUE
mgc: 0.00711435
iter: 1 value: 219.2536 mgc: 0.00711435 ustep: 1
iter: 2 value: 219.2536 mgc: 0.0003598319 ustep: 1
iter: 3 value: 219.2536 mgc: 5.225522e-08 ustep: 1
mgc: 8.337331e-11
outer mgc: 49.21433
12: 1324.4442: -5.60301 -5.69996 -5.65257 -5.58474 -5.41472 -5.59676 -6.59812 -5.74190 -5.66441 -5.55783 -5.46669 -5.37721 -5.25129 -5.18381 -5.10550 -4.99316 1.95510 1.64823 0.463599 -0.678659 -0.375277 -0.129318 0.0207557 0.108444 0.149988 0.193255 0.223919 0.254723 0.287871 0.892402 1.24770 -2.13165 -1.16941
iter: 1 value: 218.8338 mgc: 1.190765 ustep: 0.6827823
iter: 2 value: 217.8847 mgc: 189.8942 ustep: 0.006808644
iter: 3 value: 217.8749 mgc: 0.5832761 ustep: 0.08260626
iter: 4 value: 217.8552 mgc: 0.1624928 ustep: 0.2874843
iter: 5 value: 217.8394 mgc: 1.553688 ustep: 0.536222
iter: 6 value: 217.8342 mgc: 2.927823 ustep: 0.482553
iter: 7 value: 217.8293 mgc: 0.9836742 ustep: 0.6946909
iter: 8 value: 217.8279 mgc: 3.778316 ustep: 0.3611322
iter: 9 value: 217.8259 mgc: 0.1892836 ustep: 0.6009827
iter: 10 value: 217.823 mgc: 1.42359 ustep: 0.7752532
iter: 11 value: 217.82 mgc: 0.6275213 ustep: 0.8804966
iter: 12 value: 217.8189 mgc: 4.386426 ustep: 0.2939898
iter: 13 value: 217.8183 mgc: 0.1193127 ustep: 0.5422541
iter: 14 value: 217.8173 mgc: 0.2220799 ustep: 0.7364054
iter: 15 value: 217.8159 mgc: 0.6405989 ustep: 0.8581548
iter: 16 value: 217.8153 mgc: 0.9971989 ustep: 0.7285857
iter: 17 value: 217.8144 mgc: 0.1931984 ustep: 0.853587
iter: 18 value: 217.8133 mgc: 0.6610725 ustep: 0.9239053
iter: 19 value: 217.8123 mgc: 0.4068691 ustep: 0.9612038
iter: 20 value: 217.8122 mgc: 0.9602115 ustep: 0.625714
iter: 21 value: 217.8121 mgc: 0.007437734 ustep: 0.7910417
iter: 22 value: 217.8119 mgc: 0.04768823 ustep: 0.8894163
iter: 23 value: 217.8117 mgc: 0.09247955 ustep: 0.9430944
iter: 24 value: 217.8115 mgc: 0.1358676 ustep: 0.9711334
iter: 25 value: 217.8114 mgc: 0.1357458 ustep: 0.9854624
iter: 26 value: 217.8114 mgc: 0.09144911 ustep: 0.9927053
iter: 27 value: 217.8114 mgc: 0.03346473 ustep: 0.9963464
iter: 28 value: 217.8114 mgc: 0.004659337 ustep: 0.9981717
Not improving much - will try early exit...PD hess?: TRUE
mgc: 0.0001468808
iter: 1 value: 217.8114 mgc: 0.0001468808 ustep: 1
iter: 2 value: 217.8114 mgc: 9.110262e-07 ustep: 1
iter: 3 mgc: 9.931256e-11
outer mgc: 37.27605
13: 1316.1863: -5.63953 -5.73855 -5.68682 -5.61566 -5.43858 -5.61834 -6.69069 -5.77923 -5.69583 -5.58454 -5.48999 -5.39746 -5.26639 -5.19602 -5.11388 -4.99973 1.97076 1.70305 0.475209 -0.708236 -0.396326 -0.159491 0.00113227 0.0952446 0.139542 0.185623 0.218663 0.251775 0.288190 0.891185 1.24675 -2.15678 -1.18065
iter: 1 value: 176.0728 mgc: 1.838997 ustep: 0.6827823
iter: 2 value: 174.6907 mgc: 188.1387 ustep: 0.006808644
iter: 3 value: 174.6757 mgc: 0.6083798 ustep: 0.08260626
iter: 4 value: 174.6486 mgc: 0.2942368 ustep: 0.2874843
iter: 5 value: 174.6305 mgc: 2.122534 ustep: 0.536222
iter: 6 value: 174.6247 mgc: 3.742619 ustep: 0.482553
iter: 7 value: 174.6187 mgc: 1.500571 ustep: 0.6946909
iter: 8 value: 174.6169 mgc: 5.332353 ustep: 0.3611322
iter: 9 value: 174.614 mgc: 0.3300763 ustep: 0.6009827
iter: 10 value: 174.6122 mgc: 2.473097 ustep: 0.5258727
iter: 11 value: 174.6092 mgc: 0.6768029 ustep: 0.7251983
iter: 12 value: 174.6083 mgc: 3.176049 ustep: 0.3792464
iter: 13 value: 174.6068 mgc: 0.1571689 ustep: 0.6158683
iter: 14 value: 174.6045 mgc: 1.090604 ustep: 0.7847943
iter: 15 value: 174.6034 mgc: 1.725765 ustep: 0.6621433
iter: 16 value: 174.6016 mgc: 0.4955063 ustep: 0.8137405
iter: 17 value: 174.6008 mgc: 1.794169 ustep: 0.6870183
iter: 18 value: 174.5995 mgc: 0.1644839 ustep: 0.8288828
iter: 19 value: 174.5989 mgc: 1.378309 ustep: 0.7006624
iter: 20 value: 174.5981 mgc: 0.1326828 ustep: 0.8370721
iter: 21 value: 174.597 mgc: 0.7516168 ustep: 0.9149249
iter: 22 value: 174.5961 mgc: 0.3174587 ustep: 0.9565214
iter: 23 value: 174.5959 mgc: 1.337627 ustep: 0.6147928
iter: 24 value: 174.5958 mgc: 0.01706247 ustep: 0.7841089
iter: 25 value: 174.5956 mgc: 0.09421911 ustep: 0.8855107
iter: 26 value: 174.5955 mgc: 0.1576326 ustep: 0.9410217
iter: 27 value: 174.5953 mgc: 0.2103575 ustep: 0.9700657
iter: 28 value: 174.5953 mgc: 0.1993975 ustep: 0.9849206
iter: 29 value: 174.5953 mgc: 0.13965 ustep: 0.9924324
iter: 30 value: 174.5953 mgc: 0.05629213 ustep: 0.9962094
iter: 31 value: 174.5953 mgc: 0.009706957 ustep: 0.9981031
Not improving much - will try early exit...PD hess?: TRUE
mgc: 0.0003578084
iter: 1 value: 136.8726 mgc: 2.422882 ustep: 1
iter: 2 value: 136.8223 mgc: 18.95852 ustep: 0.4367355
iter: 3 value: 136.8223 mgc: 0.005776515 ustep: 0.6608936
iter: 4 value: 136.8223 mgc: 0.002041244 ustep: 0.8129723
iter: 5 value: 136.8223 mgc: 0.000247711 ustep: 0.9016596
iter: 6 value: 136.8223 mgc: 4.870369e-05 ustep: 0.9495626
iter: 7 value: 136.8223 mgc: 3.11905e-05 ustep: 0.9744576
iter: 8 value: 136.8223 mgc: 1.149706e-05 ustep: 0.9871475
iter: 9 value: 136.8223 mgc: 3.083242e-06 ustep: 0.9935536
iter: 10 value: 136.8223 mgc: 4.236275e-07 ustep: 0.9967719
iter: 11 value: 136.8223 mgc: 2.496371e-08 ustep: 0.9983848
Not improving much - will try early exit...PD hess?: TRUE
mgc: 1.506677e-09
iter: 1 value: 2.794948 mgc: 18.29465 ustep: 1
iter: 2 value: -35.02617 mgc: 494.6772 ustep: 0.01776843
iter: 3 value: -35.063 mgc: 11.20343 ustep: 0.133385
iter: 4 value: -35.08721 mgc: 0.46874 ustep: 0.3652825
iter: 5 value: -35.09747 mgc: 0.5427641 ustep: 0.6044256
iter: 6 value: -35.09957 mgc: 0.5340696 ustep: 0.7774704
iter: 7 value: -35.09995 mgc: 0.4445728 ustep: 0.8817547
iter: 8 value: -35.10009 mgc: 0.2533059 ustep: 0.939024
iter: 9 value: -35.10013 mgc: 0.08813954 ustep: 0.9690356
iter: 10 value: -35.10014 mgc: 0.03231567 ustep: 0.9843976
iter: 11 value: -35.10014 mgc: 0.006422391 ustep: 0.9921689
iter: 12 value: -35.10014 mgc: 0.0005874465 ustep: 0.9960772
iter: 13 value: -35.10014 mgc: 2.145495e-05 ustep: 0.9980368
iter: 14 value: -35.10014 mgc: 2.413561e-07 ustep: 0.999018
iter: 15 Not improving much - will try early exit...PD hess?: TRUE
mgc: 1.717993e-09
iter: 1 value: 1163.11 mgc: 268.2845 ustep: 1
iter: 2 value: -251.0623 mgc: 3102.946 ustep: 0.002237842
iter: 3 value: -264.2676 mgc: 90.43858 ustep: 0.0474011
iter: 4 value: -265.8939 mgc: 2.411799 ustep: 0.2177962
iter: 5 value: -267.2117 mgc: 4.711179 ustep: 0.4667397
iter: 6 value: -267.6673 mgc: 9.4356 ustep: 0.6832152
iter: 7 value: -267.7599 mgc: 5.139139 ustep: 0.8265857
iter: 8 value: -267.7791 mgc: 1.651331 ustep: 0.9091766
iter: 9 value: -267.7851 mgc: 1.035656 ustep: 0.9535122
iter: 10 value: -267.7861 mgc: 0.5263911 ustep: 0.9764818
iter: 11 value: -267.7862 mgc: 0.2321789 ustep: 0.9881721
iter: 12 value: -267.7862 mgc: 0.03910898 ustep: 0.9940691
iter: 13 value: -267.7862 mgc: 0.001901727 ustep: 0.9970304
iter: 14 value: -267.7862 mgc: 1.049127e-05 ustep: 0.9985143
iter: 15 value: -267.7862 mgc: 1.337141e-08 ustep: 0.9992569
iter: 16 mgc: 1.616074e-10
iter: 1 mgc: 1.616074e-10
outer mgc: 430.9797
14: 1172.5577: -7.68123 -7.85718 -7.55454 -7.30783 -6.76521 -6.70926 -11.8277 -7.79537 -7.37107 -7.01966 -6.75604 -6.51356 -6.11583 -5.89294 -5.60460 -5.37881 2.51873 1.27328 1.08959 -1.23850 -1.14080 -0.452481 0.258959 0.301273 0.327506 0.423441 0.592075 0.801734 0.663671 0.125661 1.38394 -3.08126 -1.83529
iter: 1 value: 1660.886 mgc: 1643.548 ustep: 1
iter: 2 value: 439.3459 mgc: 4167.641 ustep: 0.001119436
iter: 3 value: 431.7251 mgc: 128.6658 ustep: 0.03355462
iter: 4 value: 430.1477 mgc: 1.120364 ustep: 0.1832609
iter: 5 value: 428.9729 mgc: 3.143603 ustep: 0.428147
iter: 6 value: 428.6573 mgc: 4.644043 ustep: 0.654364
iter: 7 value: 428.6044 mgc: 1.634554 ustep: 0.8089468
iter: 8 value: 428.5908 mgc: 0.7319943 ustep: 0.8994248
iter: 9 value: 428.588 mgc: 0.2031223 ustep: 0.9483852
iter: 10 value: 428.5877 mgc: 0.02802273 ustep: 0.9738533
iter: 11 value: 428.5877 mgc: 0.001910983 ustep: 0.9868414
iter: 12 value: 428.5877 mgc: 6.081622e-05 ustep: 0.9933996
iter: 13 value: 428.5877 mgc: 1.686444e-06 ustep: 0.9966947
iter: 14 value: 428.5877 mgc: 4.350164e-08 ustep: 0.9983461
iter: 15 mgc: 5.710158e-10
iter: 1 value: 1064.243 mgc: 145.0979 ustep: 0.1336527
iter: 2 value: -294.4656 mgc: 1476.28 ustep: 0.003547002
iter: 3 value: -386.0821 mgc: 1152.801 ustep: 0.001919187
iter: 4 value: -400.8061 mgc: 171.6656 ustep: 0.04390415
iter: 5 value: -410.2609 mgc: 35.33164 ustep: 0.2096122
iter: 6 value: -412.1408 mgc: 54.55867 ustep: 0.0736566
iter: 7 value: -415.0797 mgc: 3.263925 ustep: 0.2714704
iter: 8 value: -415.9914 mgc: 48.32274 ustep: 0.1680733
iter: 9 value: -417.0014 mgc: 3.478081 ustep: 0.4100264
iter: 10 value: -417.4999 mgc: 47.12555 ustep: 0.4002676
iter: 11 value: -417.9777 mgc: 6.697936 ustep: 0.6327038
iter: 12 value: -418.5249 mgc: 55.37905 ustep: 0.7954472
iter: 13 value: -418.713 mgc: 10.62967 ustep: 0.671131
iter: 14 value: -418.9344 mgc: 29.44756 ustep: 0.8192439
iter: 15 value: -419.0861 mgc: 3.58472 ustep: 0.9051304
iter: 16 value: -419.1656 mgc: 23.42016 ustep: 0.9513883
iter: 17 value: -419.1816 mgc: 1.385985 ustep: 0.9753938
iter: 18 value: -419.1846 mgc: 6.99574 ustep: 0.9876215
iter: 19 value: -419.1848 mgc: 0.179256 ustep: 0.9937921
iter: 20 value: -419.1848 mgc: 0.2927867 ustep: 0.9968915
iter: 21 value: -419.1848 mgc: 0.001593645 ustep: 0.9984447
iter: 22 value: -419.1848 mgc: 1.102854e-05 ustep: 0.9992221
iter: 23 mgc: 3.323346e-09
iter: 1 mgc: 3.323346e-09
outer mgc: 296.3971
15: 1063.2685: -8.13661 -8.29802 -7.93212 -7.65038 -7.04803 -6.94427 -12.9444 -8.18822 -7.68582 -7.29216 -7.00321 -6.74308 -6.30525 -6.06072 -5.73502 -5.55724 2.66993 1.26962 1.22814 -1.50530 -1.39744 -0.592643 0.142226 0.227345 0.278419 0.383752 0.558917 0.783363 0.0529869 0.164265 1.05810 -3.25177 -1.59730
iter: 1 value: 16967.34 mgc: 711.4344 ustep: 0.0692153
iter: 2 value: 2405.768 mgc: 9291.902 ustep: 0.0005957351
iter: 3 value: 1135.173 mgc: 734.1782 ustep: 0.02450524
iter: 4 value: 1048.533 mgc: 420.1857 ustep: 0.005306434
iter: 5 value: 883.8023 mgc: 199.2422 ustep: 0.07293799
iter: 6 value: 791.1822 mgc: 1045.716 ustep: 0.002455431
iter: 7 value: 741.6811 mgc: 511.2429 ustep: 0.04964735
iter: 8 value: 724.6499 mgc: 524.6257 ustep: 0.003930144
iter: 9 value: 685.0377 mgc: 9.737777 ustep: 0.06278459
iter: 10 value: 670.3538 mgc: 315.9739 ustep: 0.01786481
iter: 11 value: 644.5091 mgc: 85.21736 ustep: 0.06926536
iter: 12 value: 638.7693 mgc: 361.9257 ustep: 0.004759386
iter: 13 value: 619.0444 mgc: 7.31911 ustep: 0.06908141
iter: 14 value: 585.3978 mgc: 81.2143 ustep: 0.2629071
iter: 15 value: 572.8375 mgc: 138.4075 ustep: 0.08593475
iter: 16 value: 558.6807 mgc: 21.27565 ustep: 0.293217
iter: 17 value: 550.727 mgc: 255.0641 ustep: 0.04755348
iter: 18 value: 548.9588 mgc: 54.37782 ustep: 0.2181458
iter: 19 value: 542.4332 mgc: 512.3401 ustep: 0.004901902
iter: 20 value: 540.9122 mgc: 1.548095 ustep: 0.07010658
iter: 21 value: 536.5422 mgc: 3.089698 ustep: 0.26485
iter: 22 value: 531.5815 mgc: 24.64304 ustep: 0.5146843
iter: 23 value: 530.5404 mgc: 41.96211 ustep: 0.1460877
iter: 24 value: 528.8988 mgc: 6.129233 ustep: 0.382276
iter: 25 value: 527.7512 mgc: 40.50076 ustep: 0.3821616
iter: 26 value: 526.8968 mgc: 40.74702 ustep: 0.3820867
iter: 27 value: 526.3892 mgc: 110.8453 ustep: 0.1133505
iter: 28 value: 525.7697 mgc: 1.892897 ustep: 0.336742
iter: 29 value: 524.5437 mgc: 6.652467 ustep: 0.5803368
iter: 30 value: 522.9632 mgc: 35.79594 ustep: 0.7618222
iter: 31 value: 521.3676 mgc: 64.26298 ustep: 0.872837
iter: 32 value: 520.8462 mgc: 46.22226 ustep: 0.934264
iter: 33 value: 519.7394 mgc: 162.0234 ustep: 0.3459563
iter: 34 value: 519.2658 mgc: 68.77379 ustep: 0.1988962
iter: 35 value: 518.8903 mgc: 26.46032 ustep: 0.4460332
iter: 36 value: 518.4486 mgc: 31.13499 ustep: 0.6678904
iter: 37 value: 518.0537 mgc: 85.2849 ustep: 0.5724663
iter: 38 value: 517.7128 mgc: 3.340227 ustep: 0.2975696
iter: 39 value: 517.3 mgc: 50.35028 ustep: 0.5455449
iter: 40 value: 516.8883 mgc: 36.85416 ustep: 0.7386362
iter: 41 value: 516.5897 mgc: 110.7358 ustep: 0.2174332
iter: 42 value: 516.3797 mgc: 23.31075 ustep: 0.26946
iter: 43 value: 515.9699 mgc: 122.421 ustep: 0.08743195
iter: 44 value: 515.7548 mgc: 12.63135 ustep: 0.2957594
iter: 45 value: 515.4364 mgc: 96.36434 ustep: 0.178157
iter: 46 value: 515.3381 mgc: 3.079803 ustep: 0.4221443
iter: 47 value: 514.9468 mgc: 128.2074 ustep: 0.1228667
iter: 48 value: 514.728 mgc: 14.33948 ustep: 0.3505884
iter: 49 value: 514.6039 mgc: 71.60022 ustep: 0.5921459
iter: 50 value: 514.3075 mgc: 55.57028 ustep: 0.1675538
iter: 51 value: 514.1355 mgc: 16.65468 ustep: 0.4093924
iter: 52 value: 513.9518 mgc: 8.625334 ustep: 0.6398738
iter: 53 value: 513.7107 mgc: 37.2329 ustep: 0.7999412
iter: 54 value: 513.5239 mgc: 1.250559 ustep: 0.8944049
iter: 55 value: 513.4298 mgc: 19.4676 ustep: 0.9457352
iter: 56 value: 513.4097 mgc: 1.035676 ustep: 0.9724919
iter: 57 value: 513.408 mgc: 2.703546 ustep: 0.9861514
iter: 58 value: 513.4079 mgc: 0.0962868 ustep: 0.9930523
iter: 59 value: 513.4079 mgc: 0.006538471 ustep: 0.9965204
iter: 60 value: 513.4079 mgc: 2.455087e-05 ustep: 0.9982589
iter: 61 value: 513.4079 mgc: 7.521829e-08 ustep: 0.9991291
iter: 62 mgc: 8.422852e-10
iter: 1 value: -482.7466 mgc: 102.599 ustep: 1
iter: 2 value: -522.3892 mgc: 872.0324 ustep: 0.004471122
iter: 3 value: -522.4103 mgc: 5.238418 ustep: 0.06695976
iter: 4 value: -522.4222 mgc: 0.09199696 ustep: 0.25884
iter: 5 value: -522.432 mgc: 0.09188747 ustep: 0.5088123
iter: 6 value: -522.4347 mgc: 0.2411677 ustep: 0.7133395
iter: 7 value: -522.435 mgc: 0.1106075 ustep: 0.8446098
iter: 8 value: -522.4351 mgc: 0.04895861 ustep: 0.9190346
iter: 9 value: -522.4351 mgc: 0.0195369 ustep: 0.9586671
iter: 10 value: -522.4351 mgc: 0.00508538 ustep: 0.9791175
iter: 11 value: -522.4351 mgc: 0.0007454607 ustep: 0.9895047
iter: 12 value: -522.4351 mgc: 4.424155e-05 ustep: 0.9947391
iter: 13 value: -522.4351 mgc: 8.811222e-07 ustep: 0.9973663
iter: 14 value: -522.4351 mgc: 1.956776e-08 ustep: 0.9986824
iter: 15 Not improving much - will try early exit...PD hess?: TRUE
mgc: 3.547079e-10
iter: 1 mgc: 3.547079e-10
outer mgc: 111.271
16: 971.95551: -8.14662 -8.29326 -7.92251 -7.64210 -7.04800 -6.92950 -12.9564 -8.17163 -7.66663 -7.27643 -6.99217 -6.73792 -6.30720 -6.06741 -5.74473 -5.57208 2.65436 1.21232 1.22901 -1.52176 -1.38434 -0.585188 0.127182 0.246302 0.310995 0.421718 0.591107 0.805568 0.277127 0.241064 1.26938 -3.25210 -1.49885
iter: 1 value: -419.5689 mgc: 308.8239 ustep: 1
iter: 2 value: -566.8593 mgc: 632.5157 ustep: 0.03522464
iter: 3 value: -566.9709 mgc: 4.565344 ustep: 0.1877635
iter: 4 value: -567.01 mgc: 0.6689383 ustep: 0.4333735
iter: 5 value: -567.0155 mgc: 0.2193505 ustep: 0.6583453
iter: 6 value: -567.0163 mgc: 0.06157054 ustep: 0.8114037
iter: 7 value: -567.0165 mgc: 0.02106986 ustep: 0.9007894
iter: 8 value: -567.0166 mgc: 0.00306714 ustep: 0.9491043
iter: 9 value: -567.0166 mgc: 0.001178364 ustep: 0.9742224
iter: 10 value: -567.0166 mgc: 0.0002652929 ustep: 0.9870284
iter: 11 value: -567.0166 mgc: 2.117385e-05 ustep: 0.9934937
iter: 12 value: -567.0166 mgc: 5.396356e-07 ustep: 0.9967418
iter: 13 value: -567.0166 mgc: 1.162538e-08 ustep: 0.9983698
iter: 14 mgc: 2.297883e-10
iter: 1 mgc: 2.297883e-10
outer mgc: 360.5315
17: 960.02300: -8.17702 -8.28129 -7.89670 -7.62036 -7.05001 -6.90077 -12.9928 -8.12652 -7.61499 -7.23551 -6.96463 -6.72710 -6.31629 -6.08967 -5.77496 -5.62742 2.61376 1.07731 1.23141 -1.60409 -1.35609 -0.574074 0.0569464 0.264543 0.367044 0.493656 0.644636 0.825195 0.358903 0.464675 1.32613 -3.25300 -1.47312
iter: 1 value: -294.7178 mgc: 307.2645 ustep: 1
iter: 2 value: -582.6801 mgc: 812.7307 ustep: 0.008923143
iter: 3 value: -584.3185 mgc: 73.36445 ustep: 0.09455295
iter: 4 value: -584.8081 mgc: 17.87217 ustep: 0.3075639
iter: 5 value: -584.9375 mgc: 2.332018 ustep: 0.554629
iter: 6 value: -584.9551 mgc: 0.584707 ustep: 0.7447597
iter: 7 value: -584.9591 mgc: 0.2076866 ustep: 0.8630083
iter: 8 value: -584.9605 mgc: 0.1890687 ustep: 0.9289895
iter: 9 value: -584.9608 mgc: 0.06548338 ustep: 0.9638446
iter: 10 value: -584.9608 mgc: 0.01113573 ustep: 0.9817577
iter: 11 value: -584.9608 mgc: 0.0007985811 ustep: 0.9908378
iter: 12 value: -584.9608 mgc: 2.159948e-05 ustep: 0.9954088
iter: 13 value: -584.9608 mgc: 2.298819e-07 ustep: 0.997702
iter: 14 mgc: 5.133654e-09
iter: 1 mgc: 5.133654e-09
outer mgc: 160.3162
18: 941.65700: -8.25792 -8.31043 -7.90367 -7.62947 -7.08126 -6.88463 -13.1426 -8.11412 -7.58878 -7.21846 -6.96057 -6.73963 -6.34658 -6.13139 -5.82045 -5.69096 2.60466 1.07567 1.24975 -1.68570 -1.26049 -0.507025 0.00468931 0.293966 0.433458 0.577096 0.705250 0.832857 0.387289 0.265694 1.33324 -3.25506 -1.47425
iter: 1 value: -160.1937 mgc: 101.1895 ustep: 1
iter: 2 value: -547.954 mgc: 1003.729 ustep: 0.008923143
iter: 3 value: -579.3112 mgc: 853.2997 ustep: 0.001549835
iter: 4 value: -584.926 mgc: 39.14501 ustep: 0.03946401
iter: 5 value: -586.4638 mgc: 123.098 ustep: 0.05387401
iter: 6 value: -587.4346 mgc: 18.73769 ustep: 0.2321845
iter: 7 value: -587.6401 mgc: 50.30535 ustep: 0.4819071
iter: 8 value: -587.6639 mgc: 2.031153 ustep: 0.6942259
iter: 9 value: -587.6678 mgc: 0.7705002 ustep: 0.8332189
iter: 10 value: -587.6694 mgc: 0.4696775 ustep: 0.912817
iter: 11 value: -587.6698 mgc: 0.2467591 ustep: 0.955419
iter: 12 value: -587.6699 mgc: 0.0908246 ustep: 0.9774576
iter: 13 value: -587.6699 mgc: 0.0141118 ustep: 0.9886657
iter: 14 value: -587.6699 mgc: 0.0007396327 ustep: 0.9943173
iter: 15 value: -587.6699 mgc: 1.088728e-05 ustep: 0.9971549
iter: 16 value: -587.6699 mgc: 5.821506e-08 ustep: 0.9985766
iter: 17 mgc: 8.169805e-10
iter: 1 mgc: 8.169805e-10
outer mgc: 76.72895
19: 915.71528: -8.22089 -8.22803 -7.81702 -7.55358 -7.03958 -6.83183 -13.0073 -8.00625 -7.48810 -7.13660 -6.89689 -6.69442 -6.32612 -6.12675 -5.82983 -5.73502 2.55702 1.13541 1.23208 -1.78304 -1.24717 -0.530226 -0.0599611 0.243301 0.394793 0.547236 0.663302 0.755703 0.355913 0.317827 1.32134 -3.22003 -1.43439
iter: 1 value: -615.4392 mgc: 79.4516 ustep: 1
iter: 2 value: -628.6063 mgc: 237.7871 ustep: 0.03522464
iter: 3 value: -628.6253 mgc: 2.648891 ustep: 0.1877635
iter: 4 value: -628.6317 mgc: 0.1362287 ustep: 0.4333735
iter: 5 value: -628.6328 mgc: 0.02271886 ustep: 0.6583453
iter: 6 value: -628.633 mgc: 0.01499759 ustep: 0.8114037
iter: 7 value: -628.6331 mgc: 0.02170223 ustep: 0.9007894
iter: 8 value: -628.6332 mgc: 0.01053874 ustep: 0.9491043
iter: 9 value: -628.6332 mgc: 0.002224345 ustep: 0.9742224
iter: 10 value: -628.6332 mgc: 0.0002406084 ustep: 0.9870284
iter: 11 value: -628.6332 mgc: 1.217048e-05 ustep: 0.9934937
iter: 12 value: -628.6332 mgc: 2.422712e-07 ustep: 0.9967418
iter: 13 mgc: 8.023398e-09
iter: 1 mgc: 8.023398e-09
outer mgc: 32.26993
20: 897.48439: -8.34214 -8.28139 -7.84204 -7.58121 -7.09014 -6.83697 -13.2425 -8.01122 -7.47617 -7.13378 -6.90829 -6.72150 -6.36844 -6.18064 -5.88932 -5.81303 2.55785 1.05279 1.26147 -1.87803 -1.21693 -0.515958 -0.0156862 0.276177 0.427029 0.588835 0.713274 0.798642 0.357643 0.321866 1.32844 -3.23447 -1.40819
iter: 1 value: -634.8779 mgc: 76.13102 ustep: 1
iter: 2 value: -650.3223 mgc: 229.5313 ustep: 0.03522464
iter: 3 value: -650.3491 mgc: 2.982489 ustep: 0.1877635
iter: 4 value: -650.3561 mgc: 0.426475 ustep: 0.4333735
iter: 5 value: -650.3571 mgc: 0.04631418 ustep: 0.6583453
iter: 6 value: -650.3573 mgc: 0.02451568 ustep: 0.8114037
iter: 7 value: -650.3573 mgc: 0.02098051 ustep: 0.9007894
iter: 8 value: -650.3573 mgc: 0.008070846 ustep: 0.9491043
iter: 9 value: -650.3573 mgc: 0.001132392 ustep: 0.9742224
iter: 10 value: -650.3573 mgc: 8.140386e-05 ustep: 0.9870284
iter: 11 value: -650.3573 mgc: 3.330587e-06 ustep: 0.9934937
iter: 12 value: -650.3573 mgc: 1.16955e-07 ustep: 0.9967418
iter: 13 mgc: 3.377586e-09
iter: 1 mgc: 3.377586e-09
outer mgc: 88.53585
21: 884.26102: -8.47550 -8.27820 -7.80159 -7.55344 -7.11892 -6.82060 -13.4401 -7.93616 -7.39423 -7.07620 -6.87777 -6.72002 -6.40064 -6.23860 -5.96866 -5.92218 2.53049 1.03201 1.28726 -1.99552 -1.22120 -0.523694 0.00583038 0.262981 0.396898 0.548610 0.689212 0.801602 0.351811 0.329698 1.32116 -3.24934 -1.36612
iter: 1 value: -629.5997 mgc: 99.23508 ustep: 1
iter: 2 value: -650.9424 mgc: 236.3372 ustep: 0.03522464
iter: 3 value: -651.009 mgc: 5.19495 ustep: 0.1877635
iter: 4 value: -651.0252 mgc: 0.7411358 ustep: 0.4333735
iter: 5 value: -651.0276 mgc: 0.09695344 ustep: 0.6583453
iter: 6 value: -651.0279 mgc: 0.02178518 ustep: 0.8114037
iter: 7 value: -651.028 mgc: 0.02546028 ustep: 0.9007894
iter: 8 value: -651.0281 mgc: 0.01079847 ustep: 0.9491043
iter: 9 value: -651.0281 mgc: 0.001657851 ustep: 0.9742224
iter: 10 value: -651.0281 mgc: 0.0001233883 ustep: 0.9870284
iter: 11 value: -651.0281 mgc: 5.058209e-06 ustep: 0.9934937
iter: 12 value: -651.0281 mgc: 1.914374e-07 ustep: 0.9967418
iter: 13 mgc: 5.366777e-09
iter: 1 mgc: 5.366777e-09
outer mgc: 98.82052
22: 870.85036: -8.51163 -8.18000 -7.68385 -7.45442 -7.08488 -6.78009 -13.3972 -7.78798 -7.26157 -6.97247 -6.80015 -6.67076 -6.39062 -6.25888 -6.01894 -5.98501 2.48062 1.04967 1.28606 -1.99066 -1.16945 -0.475029 0.0314900 0.284475 0.412949 0.554468 0.687970 0.807946 0.347712 0.262277 1.30881 -3.21950 -1.33117
iter: 1 value: -673.1367 mgc: 71.1904 ustep: 1
iter: 2 value: -675.1688 mgc: 79.23019 ustep: 0.4367355
iter: 3 value: -675.1694 mgc: 0.08338979 ustep: 0.6608936
iter: 4 value: -675.1694 mgc: 0.008722272 ustep: 0.8129723
iter: 5 value: -675.1694 mgc: 0.0005735127 ustep: 0.9016596
iter: 6 value: -675.1695 mgc: 0.0001101546 ustep: 0.9495626
iter: 7 value: -675.1695 mgc: 3.010002e-05 ustep: 0.9744576
iter: 8 value: -675.1695 mgc: 5.103894e-06 ustep: 0.9871475
iter: 9 value: -675.1695 mgc: 4.895843e-07 ustep: 0.9935536
iter: 10 value: -675.1695 mgc: 2.458663e-08 ustep: 0.9967719
iter: 11 Not improving much - will try early exit...PD hess?: TRUE
mgc: 6.325719e-10
iter: 1 mgc: 6.325719e-10
outer mgc: 52.73678
23: 859.86406: -8.66036 -8.16837 -7.64731 -7.42664 -7.10319 -6.83271 -13.6069 -7.74204 -7.22940 -6.94940 -6.78290 -6.66722 -6.41184 -6.30895 -6.09659 -6.05920 2.46606 1.00119 1.32165 -1.99605 -1.20500 -0.478194 -0.0915320 0.277064 0.460372 0.624985 0.712315 0.776800 0.367774 0.293107 1.30547 -3.22628 -1.30369
iter: 1 value: -689.5887 mgc: 80.82211 ustep: 1
iter: 2 value: -692.8481 mgc: 89.91993 ustep: 0.0692153
iter: 3 value: -692.8536 mgc: 0.605872 ustep: 0.2631617
iter: 4 value: -692.855 mgc: 0.04632823 ustep: 0.5130416
iter: 5 value: -692.8551 mgc: 0.004041513 ustep: 0.7162976
iter: 6 value: -692.8552 mgc: 0.005408101 ustep: 0.846359
iter: 7 value: -692.8552 mgc: 0.004828381 ustep: 0.9199857
iter: 8 value: -692.8552 mgc: 0.001520807 ustep: 0.959163
iter: 9 value: -692.8552 mgc: 0.0002301402 ustep: 0.9793707
iter: 10 value: -692.8552 mgc: 1.782174e-05 ustep: 0.9896326
iter: 11 value: -692.8552 mgc: 5.925161e-07 ustep: 0.9948033
iter: 12 value: -692.8552 mgc: 2.473211e-08 ustep: 0.9973985
iter: 13 Not improving much - will try early exit...PD hess?: TRUE
mgc: 6.063056e-10
iter: 1 mgc: 6.063056e-10
outer mgc: 38.13401
24: 850.70743: -8.82000 -8.16832 -7.63008 -7.41764 -7.12708 -6.87467 -13.8370 -7.72563 -7.22827 -6.95355 -6.79035 -6.67806 -6.43260 -6.35084 -6.16674 -6.12322 2.45637 0.976537 1.36369 -1.98480 -1.19081 -0.494234 0.0466232 0.285729 0.426523 0.601324 0.732771 0.797008 0.355035 0.294158 1.28618 -3.23878 -1.25015
iter: 1 value: -590.3131 mgc: 74.6856 ustep: 1
iter: 2 value: -676.2777 mgc: 483.8312 ustep: 0.01776843
iter: 3 value: -676.6159 mgc: 21.17104 ustep: 0.133385
iter: 4 value: -676.6813 mgc: 4.884946 ustep: 0.3652825
iter: 5 value: -676.6905 mgc: 1.312238 ustep: 0.6044256
iter: 6 value: -676.6919 mgc: 0.1508273 ustep: 0.7774704
iter: 7 value: -676.6924 mgc: 0.1875264 ustep: 0.8817547
iter: 8 value: -676.6925 mgc: 0.09282921 ustep: 0.939024
iter: 9 value: -676.6925 mgc: 0.02229557 ustep: 0.9690356
iter: 10 value: -676.6925 mgc: 0.002400477 ustep: 0.9843976
iter: 11 value: -676.6925 mgc: 0.0001085531 ustep: 0.9921689
iter: 12 value: -676.6925 mgc: 2.020198e-06 ustep: 0.9960772
iter: 13 value: -676.6925 mgc: 2.369574e-08 ustep: 0.9980368
iter: 14 mgc: 4.636685e-10
iter: 1 value: -650.4216 mgc: 54.62682 ustep: 1
iter: 2 value: -686.9466 mgc: 307.6267 ustep: 0.03522464
iter: 3 value: -687.1171 mgc: 12.04086 ustep: 0.1877635
iter: 4 value: -687.1409 mgc: 2.660481 ustep: 0.4333735
iter: 5 value: -687.1435 mgc: 0.5202618 ustep: 0.6583453
iter: 6 value: -687.144 mgc: 0.4008723 ustep: 0.8114037
iter: 7 value: -687.1441 mgc: 0.2127172 ustep: 0.9007894
iter: 8 value: -687.1442 mgc: 0.07383953 ustep: 0.9491043
iter: 9 value: -687.1442 mgc: 0.01273481 ustep: 0.9742224
iter: 10 value: -687.1442 mgc: 0.0008769761 ustep: 0.9870284
iter: 11 value: -687.1442 mgc: 2.523474e-05 ustep: 0.9934937
iter: 12 value: -687.1442 mgc: 3.293777e-07 ustep: 0.9967418
iter: 13 mgc: 7.087489e-09
iter: 1 value: -684.7433 mgc: 35.0068 ustep: 1
iter: 2 value: -692.4291 mgc: 145.8587 ustep: 0.0692153
iter: 3 value: -692.4458 mgc: 1.42154 ustep: 0.2631617
iter: 4 value: -692.4482 mgc: 0.3471848 ustep: 0.5130416
iter: 5 value: -692.4485 mgc: 0.02890591 ustep: 0.7162976
iter: 6 value: -692.4486 mgc: 0.02004282 ustep: 0.846359
iter: 7 value: -692.4486 mgc: 0.0167888 ustep: 0.9199857
iter: 8 value: -692.4486 mgc: 0.004198241 ustep: 0.959163
iter: 9 value: -692.4486 mgc: 0.0004860294 ustep: 0.9793707
iter: 10 value: -692.4486 mgc: 3.168069e-05 ustep: 0.9896326
iter: 11 value: -692.4486 mgc: 9.669384e-07 ustep: 0.9948033
iter: 12 value: -692.4486 mgc: 3.008743e-08 ustep: 0.9973985
iter: 13 Not improving much - will try early exit...PD hess?: TRUE
mgc: 7.434504e-10
iter: 1 mgc: 7.434504e-10
outer mgc: 56.03747
25: 850.22983: -8.82843 -8.16506 -7.62552 -7.41386 -7.12689 -6.87178 -13.8453 -7.71956 -7.22238 -6.94911 -6.78748 -6.67700 -6.43368 -6.35352 -6.17141 -6.13303 2.44565 0.979289 1.36488 -2.00826 -1.20037 -0.505098 0.0207087 0.268724 0.409805 0.579637 0.709699 0.778051 0.357959 0.313515 1.28781 -3.23747 -1.24553
iter: 1 value: -692.6876 mgc: 25.8217 ustep: 1
iter: 2 value: -693.8183 mgc: 56.56966 ustep: 0.1336527
iter: 3 value: -693.8198 mgc: 0.1652858 ustep: 0.3656489
iter: 4 value: -693.82 mgc: 0.01842126 ustep: 0.6047286
iter: 5 value: -693.82 mgc: 0.001435371 ustep: 0.7776652
iter: 6 value: -693.82 mgc: 0.001788116 ustep: 0.8818651
iter: 7 value: -693.8201 mgc: 0.0009397218 ustep: 0.9390828
iter: 8 value: -693.8201 mgc: 0.0001729499 ustep: 0.969066
iter: 9 value: -693.8201 mgc: 1.642197e-05 ustep: 0.984413
iter: 10 value: -693.8201 mgc: 1.099417e-06 ustep: 0.9921767
iter: 11 value: -693.8201 mgc: 6.541963e-08 ustep: 0.9960811
iter: 12 Not improving much - will try early exit...PD hess?: TRUE
mgc: 2.362617e-09
iter: 1 mgc: 2.362617e-09
outer mgc: 23.79389
26: 846.86536: -8.85060 -8.15442 -7.61459 -7.40485 -7.12460 -6.86442 -13.8626 -7.70894 -7.21477 -6.94363 -6.78397 -6.67554 -6.43494 -6.35776 -6.18162 -6.14405 2.43627 0.981332 1.37156 -2.00540 -1.17756 -0.481773 0.0300253 0.289940 0.422199 0.574789 0.706570 0.794371 0.357837 0.294644 1.28460 -3.23264 -1.23546
iter: 1 value: -695.3103 mgc: 39.68341 ustep: 1
iter: 2 value: -695.3883 mgc: 21.02733 ustep: 0.6827823
iter: 3 value: -695.3884 mgc: 0.01214933 ustep: 0.8263238
iter: 4 value: -695.3884 mgc: 0.001266505 ustep: 0.9090326
iter: 5 value: -695.3884 mgc: 0.000108627 ustep: 0.9534367
iter: 6 value: -695.3884 mgc: 8.8307e-06 ustep: 0.9764432
iter: 7 value: -695.3884 mgc: 1.160064e-06 ustep: 0.9881526
iter: 8 value: -695.3884 mgc: 9.626066e-08 ustep: 0.9940592
iter: 9 mgc: 4.215828e-09
iter: 1 mgc: 4.215828e-09
outer mgc: 29.60045
27: 845.18823: -8.87928 -8.14229 -7.60165 -7.39421 -7.12217 -6.85690 -13.8865 -7.69577 -7.20418 -6.93585 -6.77899 -6.67331 -6.43677 -6.36392 -6.19485 -6.16036 2.42091 0.976200 1.38018 -2.01904 -1.16747 -0.476743 0.0245209 0.284909 0.417879 0.565832 0.694323 0.790686 0.360840 0.316055 1.28224 -3.22746 -1.22524
iter: 1 value: -695.4758 mgc: 29.11139 ustep: 1
iter: 2 value: -695.5816 mgc: 13.31239 ustep: 0.6827823
iter: 3 value: -695.5816 mgc: 0.03804924 ustep: 0.8263238
iter: 4 value: -695.5816 mgc: 0.0175342 ustep: 0.9090326
iter: 5 value: -695.5816 mgc: 0.002289811 ustep: 0.9534367
iter: 6 value: -695.5816 mgc: 0.0001025955 ustep: 0.9764432
iter: 7 value: -695.5816 mgc: 2.916458e-06 ustep: 0.9881526
iter: 8 value: -695.5816 mgc: 2.754204e-07 ustep: 0.9940592
iter: 9 value: -695.5816 mgc: 1.351245e-08 ustep: 0.9970255
iter: 10 mgc: 3.414565e-10
iter: 1 mgc: 3.414565e-10
outer mgc: 28.90202
28: 842.10601: -8.94722 -8.11401 -7.57418 -7.37157 -7.11482 -6.84689 -13.9382 -7.67100 -7.18476 -6.92149 -6.76966 -6.66816 -6.43914 -6.37589 -6.22231 -6.18904 2.40258 0.980221 1.40625 -2.00471 -1.13872 -0.467664 0.0456283 0.270232 0.409910 0.578310 0.695841 0.771511 0.356693 0.301637 1.27111 -3.22149 -1.19485
iter: 1 value: -701.9951 mgc: 32.10298 ustep: 1
iter: 2 value: -702.0289 mgc: 11.40598 ustep: 1
iter: 3 value: -702.0289 mgc: 0.001286034 ustep: 1
iter: 4 value: -702.0289 mgc: 5.770406e-06 ustep: 1
mgc: 7.649581e-11
iter: 1 mgc: 7.649581e-11
outer mgc: 18.51829
29: 840.09280: -9.01052 -8.11718 -7.57503 -7.37339 -7.12327 -6.86234 -14.0180 -7.67280 -7.18516 -6.92274 -6.77321 -6.67517 -6.44843 -6.38849 -6.24230 -6.20901 2.38999 0.965127 1.43251 -1.99617 -1.13929 -0.466195 0.0233982 0.309818 0.414412 0.542655 0.689163 0.772423 0.359955 0.323891 1.26890 -3.22489 -1.17533
iter: 1 value: -702.4784 mgc: 56.37027 ustep: 1
iter: 2 value: -703.2345 mgc: 39.85092 ustep: 0.4367355
iter: 3 value: -703.2348 mgc: 0.02550229 ustep: 0.6608936
iter: 4 value: -703.2348 mgc: 0.001478768 ustep: 0.8129723
iter: 5 value: -703.2348 mgc: 0.001041091 ustep: 0.9016596
iter: 6 value: -703.2348 mgc: 0.0004140777 ustep: 0.9495626
iter: 7 value: -703.2348 mgc: 7.124455e-05 ustep: 0.9744576
iter: 8 value: -703.2348 mgc: 6.63467e-06 ustep: 0.9871475
iter: 9 value: -703.2348 mgc: 3.770717e-07 ustep: 0.9935536
iter: 10 value: -703.2348 mgc: 2.181095e-08 ustep: 0.9967719
iter: 11 Not improving much - will try early exit...PD hess?: TRUE
mgc: 6.488782e-10
iter: 1 mgc: 6.488782e-10
outer mgc: 29.68138
30: 839.24922: -9.13238 -8.13912 -7.59270 -7.39041 -7.14319 -6.91530 -14.1705 -7.68886 -7.19524 -6.93356 -6.78355 -6.68825 -6.46722 -6.41146 -6.27220 -6.23521 2.37204 0.957014 1.50379 -1.95502 -1.13009 -0.418526 0.0165050 0.224242 0.451905 0.566525 0.642335 0.817266 0.374440 0.327775 1.26472 -3.21952 -1.16617
iter: 1 value: -688.1351 mgc: 49.48736 ustep: 1
iter: 2 value: -691.5768 mgc: 95.55708 ustep: 0.4367355
iter: 3 value: -691.578 mgc: 0.07081533 ustep: 0.6608936
iter: 4 value: -691.578 mgc: 0.01518251 ustep: 0.8129723
iter: 5 value: -691.5781 mgc: 0.005341105 ustep: 0.9016596
iter: 6 value: -691.5781 mgc: 0.002407614 ustep: 0.9495626
iter: 7 value: -691.5781 mgc: 0.0004275049 ustep: 0.9744576
iter: 8 value: -691.5781 mgc: 4.043646e-05 ustep: 0.9871475
iter: 9 value: -691.5781 mgc: 1.78947e-06 ustep: 0.9935536
iter: 10 value: -691.5781 mgc: 5.256559e-08 ustep: 0.9967719
iter: 11 mgc: 1.660798e-09
iter: 1 mgc: 1.660798e-09
outer mgc: 48.42612
31: 836.41431: -9.24402 -8.11042 -7.55988 -7.36393 -7.13811 -6.93161 -14.2393 -7.64726 -7.15785 -6.90519 -6.76385 -6.67837 -6.47277 -6.43323 -6.30828 -6.26941 2.31700 0.973574 1.59206 -1.92188 -1.07993 -0.442523 0.00586030 0.245874 0.350040 0.605620 0.650234 0.712614 0.405941 0.338249 1.25839 -3.17935 -1.16787
iter: 1 value: -649.9656 mgc: 65.0169 ustep: 1
iter: 2 value: -671.5481 mgc: 218.0579 ustep: 0.03522464
iter: 3 value: -671.6004 mgc: 5.519166 ustep: 0.1877635
iter: 4 value: -671.6153 mgc: 0.5894874 ustep: 0.4333735
iter: 5 value: -671.6176 mgc: 0.08225019 ustep: 0.6583453
iter: 6 value: -671.618 mgc: 0.02275598 ustep: 0.8114037
iter: 7 value: -671.6182 mgc: 0.03080765 ustep: 0.9007894
iter: 8 value: -671.6182 mgc: 0.012685 ustep: 0.9491043
iter: 9 value: -671.6182 mgc: 0.002083907 ustep: 0.9742224
iter: 10 value: -671.6182 mgc: 0.000172862 ustep: 0.9870284
iter: 11 value: -671.6182 mgc: 6.950339e-06 ustep: 0.9934937
iter: 12 value: -671.6182 mgc: 1.349814e-07 ustep: 0.9967418
iter: 13 mgc: 4.158191e-09
iter: 1 value: -676.9754 mgc: 27.71944 ustep: 1
iter: 2 value: -689.0458 mgc: 193.1222 ustep: 0.03522464
iter: 3 value: -689.0694 mgc: 3.110788 ustep: 0.1877635
iter: 4 value: -689.0764 mgc: 0.2586116 ustep: 0.4333735
iter: 5 value: -689.0775 mgc: 0.03340473 ustep: 0.6583453
iter: 6 value: -689.0777 mgc: 0.01305033 ustep: 0.8114037
iter: 7 value: -689.0778 mgc: 0.02070427 ustep: 0.9007894
iter: 8 value: -689.0778 mgc: 0.008034947 ustep: 0.9491043
iter: 9 value: -689.0778 mgc: 0.001278271 ustep: 0.9742224
iter: 10 value: -689.0778 mgc: 0.0001068108 ustep: 0.9870284
iter: 11 value: -689.0778 mgc: 4.259713e-06 ustep: 0.9934937
iter: 12 value: -689.0778 mgc: 1.015606e-07 ustep: 0.9967418
iter: 13 mgc: 3.049294e-09
iter: 1 mgc: 3.049294e-09
outer mgc: 67.24429
32: 836.36292: -9.26819 -8.09714 -7.54585 -7.35253 -7.13451 -6.91781 -14.2468 -7.63258 -7.14785 -6.89787 -6.75886 -6.67611 -6.47403 -6.43800 -6.31882 -6.27655 2.29957 0.964984 1.61631 -1.89708 -1.04208 -0.424844 0.0407986 0.283742 0.400329 0.581616 0.681605 0.719228 0.411495 0.333931 1.25120 -3.16204 -1.17198
iter: 1 value: -688.0589 mgc: 32.34957 ustep: 1
iter: 2 value: -692.3586 mgc: 104.5419 ustep: 0.0692153
iter: 3 value: -692.3655 mgc: 0.7058666 ustep: 0.2631617
iter: 4 value: -692.3668 mgc: 0.1586953 ustep: 0.5130416
iter: 5 value: -692.3669 mgc: 0.006611587 ustep: 0.7162976
iter: 6 value: -692.367 mgc: 0.006117436 ustep: 0.846359
iter: 7 value: -692.367 mgc: 0.005985808 ustep: 0.9199857
iter: 8 value: -692.367 mgc: 0.001708218 ustep: 0.959163
iter: 9 value: -692.367 mgc: 0.0002281741 ustep: 0.9793707
iter: 10 value: -692.367 mgc: 1.629034e-05 ustep: 0.9896326
iter: 11 value: -692.367 mgc: 5.231746e-07 ustep: 0.9948033
iter: 12 value: -692.367 mgc: 1.97253e-08 ustep: 0.9973985
iter: 13 Not improving much - will try early exit...PD hess?: TRUE
mgc: 4.852859e-10
iter: 1 mgc: 4.852859e-10
outer mgc: 17.55383
33: 832.58588: -9.27012 -8.09392 -7.54238 -7.34957 -7.13330 -6.91415 -14.2454 -7.62892 -7.14532 -6.89592 -6.75740 -6.67515 -6.47384 -6.43857 -6.32061 -6.28230 2.29386 0.962933 1.61945 -1.91362 -1.05721 -0.440676 0.0261066 0.268133 0.391632 0.557696 0.665230 0.703292 0.410453 0.357311 1.24933 -3.15775 -1.17062
iter: 1 value: -689.8271 mgc: 17.04608 ustep: 1
iter: 2 value: -689.8554 mgc: 8.166974 ustep: 1
iter: 3 value: -689.8554 mgc: 0.00424376 ustep: 1
iter: 4 value: -689.8554 mgc: 0.0002566727 ustep: 1
iter: 5 mgc: 9.064349e-11
iter: 1 mgc: 9.064349e-11
outer mgc: 29.71439
34: 831.82388: -9.27975 -8.08380 -7.53125 -7.34029 -7.13018 -6.89519 -14.2442 -7.61901 -7.14079 -6.89282 -6.75516 -6.67331 -6.47356 -6.44122 -6.32777 -6.29396 2.27969 0.961301 1.63876 -1.90253 -1.05230 -0.427576 0.0333771 0.280370 0.396370 0.540379 0.654363 0.712998 0.408022 0.347585 1.24338 -3.14434 -1.16283
iter: 1 value: -685.9178 mgc: 26.67543 ustep: 1
iter: 2 value: -685.9408 mgc: 7.448126 ustep: 1
iter: 3 value: -685.9408 mgc: 0.003672969 ustep: 1
iter: 4 value: -685.9408 mgc: 8.369288e-05 ustep: 1
iter: 5 mgc: 9.887713e-11
iter: 1 mgc: 9.887713e-11
outer mgc: 18.78271
35: 831.15575: -9.29106 -8.07852 -7.52607 -7.33599 -7.12884 -6.88028 -14.2493 -7.61811 -7.14414 -6.89584 -6.75774 -6.67424 -6.47363 -6.44331 -6.33387 -6.29963 2.26816 0.957637 1.66911 -1.89828 -1.04205 -0.423181 0.0330393 0.268168 0.389150 0.533817 0.648077 0.711695 0.409367 0.371341 1.23660 -3.12309 -1.16098
iter: 1 value: -682.3359 mgc: 10.85691 ustep: 1
iter: 2 value: -682.3473 mgc: 4.292875 ustep: 1
iter: 3 value: -682.3473 mgc: 0.001407747 ustep: 1
iter: 4 value: -682.3473 mgc: 1.992651e-05 ustep: 1
mgc: 8.328138e-11
iter: 1 mgc: 8.328138e-11
outer mgc: 12.86107
36: 830.56947: -9.30912 -8.07820 -7.52566 -7.33584 -7.13019 -6.88539 -14.2674 -7.61989 -7.14538 -6.89688 -6.75942 -6.67622 -6.47566 -6.44633 -6.33934 -6.30148 2.25630 0.955966 1.70021 -1.88250 -1.02289 -0.420103 0.0360286 0.266913 0.396049 0.533415 0.645423 0.697080 0.411032 0.367747 1.23209 -3.10604 -1.15530
iter: 1 value: -673.4774 mgc: 11.81164 ustep: 1
iter: 2 value: -673.4906 mgc: 4.099264 ustep: 1
iter: 3 value: -673.4906 mgc: 0.001645511 ustep: 1
iter: 4 value: -673.4906 mgc: 3.517209e-05 ustep: 1
mgc: 9.844747e-11
iter: 1 mgc: 9.844747e-11
outer mgc: 19.32846
37: 829.84839: -9.34396 -8.07914 -7.52593 -7.33639 -7.13365 -6.91068 -14.3055 -7.61981 -7.14039 -6.89312 -6.75828 -6.67796 -6.47937 -6.45180 -6.34888 -6.30914 2.23850 0.957002 1.76292 -1.85089 -1.01749 -0.406021 0.0241999 0.273625 0.365889 0.530005 0.618767 0.688209 0.414504 0.379512 1.22198 -3.07051 -1.15084
iter: 1 value: -663.023 mgc: 11.45219 ustep: 1
iter: 2 value: -663.054 mgc: 8.19582 ustep: 1
iter: 3 value: -663.054 mgc: 0.003166604 ustep: 1
iter: 4 value: -663.054 mgc: 0.0001423052 ustep: 1
iter: 5 mgc: 6.776801e-11
iter: 1 mgc: 6.776801e-11
outer mgc: 14.33572
38: 828.69265: -9.36286 -8.06632 -7.51333 -7.32564 -7.12860 -6.91350 -14.3068 -7.60374 -7.12377 -6.88006 -6.74843 -6.67227 -6.47903 -6.45491 -6.35683 -6.32014 2.21300 0.953408 1.82308 -1.81231 -0.992449 -0.399931 0.0336023 0.261347 0.377731 0.511157 0.632005 0.673727 0.427643 0.399491 1.21376 -3.02225 -1.15980
iter: 1 value: -653.8002 mgc: 14.43994 ustep: 1
iter: 2 value: -653.9419 mgc: 33.05511 ustep: 0.4367355
iter: 3 value: -653.9419 mgc: 0.007147445 ustep: 0.6608936
iter: 4 value: -653.9419 mgc: 0.0004636642 ustep: 0.8129723
iter: 5 value: -653.9419 mgc: 0.0003672376 ustep: 0.9016596
iter: 6 value: -653.9419 mgc: 0.0001277084 ustep: 0.9495626
iter: 7 value: -653.9419 mgc: 1.986233e-05 ustep: 0.9744576
iter: 8 value: -653.9419 mgc: 1.81123e-06 ustep: 0.9871475
iter: 9 value: -653.9419 mgc: 1.466842e-07 ustep: 0.9935536
iter: 10 mgc: 8.853217e-09
iter: 1 mgc: 8.853217e-09
outer mgc: 27.99516
39: 828.27652: -9.37768 -8.06082 -7.50745 -7.32096 -7.12757 -6.88821 -14.3141 -7.59643 -7.12268 -6.88019 -6.74793 -6.67225 -6.48213 -6.46023 -6.36354 -6.33665 2.18198 0.944917 1.88032 -1.79389 -0.966119 -0.411155 0.0325342 0.255850 0.390130 0.501835 0.583937 0.644380 0.436985 0.405560 1.20767 -2.97780 -1.15856
iter: 1 value: -641.2654 mgc: 9.475046 ustep: 1
iter: 2 value: -641.5186 mgc: 33.17227 ustep: 0.4367355
iter: 3 value: -641.5187 mgc: 0.04991694 ustep: 0.6608936
iter: 4 value: -641.5188 mgc: 0.001989784 ustep: 0.8129723
iter: 5 value: -641.5188 mgc: 0.0004605226 ustep: 0.9016596
iter: 6 value: -641.5188 mgc: 0.0001748602 ustep: 0.9495626
iter: 7 value: -641.5188 mgc: 2.508497e-05 ustep: 0.9744576
iter: 8 value: -641.5188 mgc: 2.398995e-06 ustep: 0.9871475
iter: 9 value: -641.5188 mgc: 1.930629e-07 ustep: 0.9935536
iter: 10 value: -641.5188 mgc: 1.073316e-08 ustep: 0.9967719
iter: 11 Not improving much - will try early exit...PD hess?: TRUE
mgc: 3.098914e-10
iter: 1 mgc: 3.098914e-10
outer mgc: 30.03395
40: 827.28185: -9.38702 -8.06920 -7.51552 -7.32817 -7.13300 -6.86064 -14.3347 -7.60637 -7.14096 -6.89657 -6.75958 -6.67909 -6.48649 -6.46562 -6.36868 -6.34924 2.16515 0.944654 1.93639 -1.77114 -0.938311 -0.370410 0.0338684 0.258839 0.371821 0.510485 0.578735 0.658445 0.441217 0.414415 1.19992 -2.92602 -1.15922
iter: 1 value: -627.447 mgc: 13.67486 ustep: 1
iter: 2 value: -627.6354 mgc: 20.72353 ustep: 0.6827823
iter: 3 value: -627.6354 mgc: 0.01850835 ustep: 0.8263238
iter: 4 value: -627.6354 mgc: 0.005450141 ustep: 0.9090326
iter: 5 value: -627.6354 mgc: 0.0004274758 ustep: 0.9534367
iter: 6 value: -627.6354 mgc: 2.215909e-05 ustep: 0.9764432
iter: 7 value: -627.6354 mgc: 1.996217e-06 ustep: 0.9881526
iter: 8 value: -627.6354 mgc: 1.613039e-07 ustep: 0.9940592
iter: 9 mgc: 8.196601e-09
iter: 1 mgc: 8.196601e-09
outer mgc: 16.74851
41: 826.48792: -9.40743 -8.07330 -7.51822 -7.33072 -7.13711 -6.87051 -14.3628 -7.61039 -7.14660 -6.90175 -6.76451 -6.68300 -6.48971 -6.47149 -6.37788 -6.35848 2.14885 0.949628 1.99611 -1.75097 -0.932407 -0.354049 0.0224302 0.240078 0.348174 0.478079 0.596720 0.639346 0.443110 0.438086 1.19017 -2.87370 -1.15310
iter: 1 value: -612.9741 mgc: 7.950676 ustep: 1
iter: 2 value: -613.0279 mgc: 19.88691 ustep: 0.6827823
iter: 3 value: -613.028 mgc: 0.04882291 ustep: 0.8263238
iter: 4 value: -613.028 mgc: 0.02741573 ustep: 0.9090326
iter: 5 value: -613.028 mgc: 0.001919501 ustep: 0.9534367
iter: 6 value: -613.028 mgc: 8.003055e-05 ustep: 0.9764432
iter: 7 value: -613.028 mgc: 2.560315e-06 ustep: 0.9881526
iter: 8 value: -613.028 mgc: 1.96908e-07 ustep: 0.9940592
iter: 9 mgc: 9.103846e-09
iter: 1 mgc: 9.103846e-09
outer mgc: 13.00594
42: 825.43013: -9.41911 -8.06836 -7.51122 -7.32500 -7.13649 -6.90259 -14.3722 -7.60373 -7.13617 -6.89270 -6.76039 -6.68198 -6.49102 -6.47560 -6.38613 -6.35978 2.13549 0.950637 2.05435 -1.70624 -0.916503 -0.366941 0.0446395 0.247987 0.353724 0.478142 0.579480 0.635074 0.447838 0.450875 1.18030 -2.81388 -1.15065
iter: 1 value: -600.7409 mgc: 12.26308 ustep: 1
iter: 2 value: -600.8002 mgc: 20.7337 ustep: 1
iter: 3 value: -600.8002 mgc: 0.001923895 ustep: 1
iter: 4 value: -600.8002 mgc: 0.0002319668 ustep: 1
iter: 5 mgc: 9.346834e-11
iter: 1 mgc: 9.346834e-11
outer mgc: 35.33388
43: 824.86361: -9.42204 -8.06640 -7.51015 -7.32403 -7.13610 -6.90284 -14.3725 -7.60355 -7.13379 -6.89123 -6.76026 -6.68305 -6.49258 -6.47764 -6.39024 -6.36949 2.10980 0.932173 2.11804 -1.68127 -0.913142 -0.350575 0.0307877 0.241608 0.341621 0.471921 0.547959 0.619357 0.458638 0.441759 1.17930 -2.74679 -1.15225
iter: 1 value: -582.9957 mgc: 12.4974 ustep: 1
iter: 2 value: -583.0071 mgc: 10.92064 ustep: 1
iter: 3 value: -583.0071 mgc: 0.0008510259 ustep: 1
iter: 4 value: -583.0071 mgc: 7.802071e-05 ustep: 1
mgc: 1.148734e-10
iter: 1 mgc: 1.148734e-10
outer mgc: 11.37498
44: 823.69020: -9.43011 -8.07137 -7.51724 -7.33025 -7.13922 -6.90063 -14.3842 -7.61228 -7.14118 -6.89794 -6.76538 -6.68776 -6.49629 -6.48016 -6.39297 -6.37327 2.09423 0.937986 2.18240 -1.66508 -0.888165 -0.336239 0.0302420 0.247761 0.351704 0.475477 0.541658 0.603050 0.464902 0.472807 1.17482 -2.67707 -1.15606
iter: 1 value: -566.1008 mgc: 7.079768 ustep: 1
iter: 2 value: -566.1097 mgc: 4.509488 ustep: 1
iter: 3 value: -566.1097 mgc: 0.0003609019 ustep: 1
iter: 4 value: -566.1097 mgc: 3.434087e-06 ustep: 1
mgc: 8.020606e-11
iter: 1 mgc: 8.020606e-11
outer mgc: 28.93693
45: 823.09439: -9.43809 -8.06852 -7.51490 -7.32799 -7.13822 -6.89710 -14.3865 -7.60823 -7.13907 -6.89652 -6.76334 -6.68665 -6.49725 -6.48282 -6.39819 -6.38596 2.07274 0.940710 2.24220 -1.63041 -0.851708 -0.345485 0.0233143 0.239663 0.336808 0.450896 0.550126 0.610266 0.468897 0.470286 1.16912 -2.61112 -1.15318
iter: 1 value: -551.1572 mgc: 5.681228 ustep: 1
iter: 2 value: -551.1753 mgc: 12.85785 ustep: 1
iter: 3 value: -551.1753 mgc: 0.002654507 ustep: 1
iter: 4 value: -551.1753 mgc: 0.0004282263 ustep: 1
iter: 5 mgc: 7.019985e-11
iter: 1 mgc: 7.019985e-11
outer mgc: 17.92796
46: 822.01642: -9.44863 -8.06826 -7.51386 -7.32726 -7.13990 -6.89926 -14.3970 -7.60422 -7.13654 -6.89531 -6.76290 -6.68758 -6.50097 -6.48856 -6.40504 -6.39764 2.05330 0.933976 2.30487 -1.60801 -0.861574 -0.337375 0.0367983 0.233555 0.329981 0.441052 0.534040 0.586630 0.474128 0.495470 1.16270 -2.53993 -1.14989
iter: 1 value: -534.4273 mgc: 4.137318 ustep: 1
iter: 2 value: -534.4864 mgc: 13.32845 ustep: 0.8994163
iter: 3 value: -534.4864 mgc: 0.005374591 ustep: 0.9483808
iter: 4 value: -534.4864 mgc: 0.001739707 ustep: 0.973851
iter: 5 value: -534.4864 mgc: 2.171606e-05 ustep: 0.9868402
iter: 6 value: -534.4864 mgc: 4.040394e-07 ustep: 0.993399
iter: 7 value: -534.4864 mgc: 2.060645e-08 ustep: 0.9966944
iter: 8 mgc: 5.360492e-10
iter: 1 mgc: 5.360492e-10
outer mgc: 27.28971
47: 821.23102: -9.45832 -8.07134 -7.51615 -7.32943 -7.14301 -6.90480 -14.4107 -7.60554 -7.13890 -6.89808 -6.76624 -6.69078 -6.50460 -6.49356 -6.41072 -6.40338 2.03540 0.930026 2.36701 -1.58237 -0.855564 -0.308316 0.0505488 0.235949 0.332140 0.438011 0.525423 0.564315 0.478869 0.492335 1.15765 -2.46644 -1.14702
iter: 1 value: -517.7205 mgc: 3.727281 ustep: 1
iter: 2 value: -517.7269 mgc: 4.105973 ustep: 1
iter: 3 value: -517.7269 mgc: 0.0003570959 ustep: 1
iter: 4 value: -517.7269 mgc: 3.982191e-06 ustep: 1
mgc: 9.370993e-11
iter: 1 value: -497.411 mgc: 2.014903 ustep: 1
iter: 2 value: -497.4149 mgc: 4.408635 ustep: 1
iter: 3 value: -497.4149 mgc: 0.0001198113 ustep: 1
iter: 4 value: -497.4149 mgc: 1.423219e-07 ustep: 1
mgc: 1.046896e-10
iter: 1 mgc: 1.046896e-10
outer mgc: 13.76029
48: 819.27451: -9.45687 -8.07067 -7.51605 -7.32901 -7.14249 -6.92116 -14.4044 -7.60851 -7.14381 -6.90219 -6.77237 -6.69425 -6.50554 -6.49643 -6.41634 -6.40948 1.99650 0.919771 2.49632 -1.54832 -0.798245 -0.309531 0.0378848 0.229172 0.318215 0.446442 0.480580 0.566572 0.487986 0.520692 1.14933 -2.29550 -1.14309
iter: 1 value: -463.7045 mgc: 9.747651 ustep: 1
iter: 2 value: -468.3691 mgc: 155.7772 ustep: 1
iter: 3 value: -468.3769 mgc: 2.235836 ustep: 1
iter: 4 value: -468.377 mgc: 1.250247 ustep: 1
iter: 5 value: -468.377 mgc: 0.007832478 ustep: 1
iter: 6 value: -468.377 mgc: 6.697685e-05 ustep: 1
iter: 7 mgc: 2.455918e-10
iter: 1 value: -496.9129 mgc: 3.003093 ustep: 1
iter: 2 value: -496.9287 mgc: 8.513357 ustep: 1
iter: 3 value: -496.9287 mgc: 0.0003873812 ustep: 1
iter: 4 value: -496.9287 mgc: 2.040076e-06 ustep: 1
mgc: 8.439649e-11
iter: 1 mgc: 8.439649e-11
outer mgc: 35.58347
49: 818.98360: -9.45958 -8.06974 -7.51486 -7.32801 -7.14262 -6.92193 -14.4073 -7.60701 -7.14124 -6.90015 -6.77113 -6.69428 -6.50619 -6.49743 -6.41845 -6.41248 1.99043 0.912321 2.50334 -1.54282 -0.808528 -0.310432 0.0386656 0.231702 0.328157 0.421055 0.497140 0.556042 0.488388 0.537567 1.14986 -2.28327 -1.13878
iter: 1 value: -489.8952 mgc: 4.565454 ustep: 1
iter: 2 value: -489.903 mgc: 4.32005 ustep: 1
iter: 3 value: -489.903 mgc: 0.0009182745 ustep: 1
iter: 4 value: -489.903 mgc: 1.174935e-05 ustep: 1
mgc: 9.273027e-11
iter: 1 mgc: 9.273027e-11
outer mgc: 24.95992
50: 818.46288: -9.46187 -8.06981 -7.51495 -7.32808 -7.14302 -6.92160 -14.4095 -7.60720 -7.14078 -6.90001 -6.77134 -6.69497 -6.50721 -6.49871 -6.42021 -6.41481 1.98416 0.913685 2.52324 -1.52819 -0.800507 -0.304707 0.0404324 0.231721 0.326553 0.420102 0.493774 0.551656 0.489993 0.520777 1.14925 -2.25461 -1.13751
iter: 1 value: -482.9607 mgc: 1.756055 ustep: 1
iter: 2 value: -482.961 mgc: 1.813758 ustep: 1
iter: 3 value: -482.961 mgc: 9.89589e-05 ustep: 1
iter: 4 value: -482.961 mgc: 3.66691e-07 ustep: 1
mgc: 8.14353e-11
iter: 1 value: -473.5536 mgc: 0.9237563 ustep: 1
iter: 2 value: -473.5536 mgc: 0.3841181 ustep: 1
iter: 3 value: -473.5536 mgc: 4.635004e-06 ustep: 1
iter: 4 mgc: 8.70132e-10
iter: 1 value: -426.4217 mgc: 3.906921 ustep: 1
iter: 2 value: -426.4414 mgc: 11.09019 ustep: 1
iter: 3 value: -426.4414 mgc: 0.003046764 ustep: 1
iter: 4 value: -426.4414 mgc: 0.0005305339 ustep: 1
iter: 5 mgc: 7.872636e-11
iter: 1 value: -239.0668 mgc: 8.079309 ustep: 1
iter: 2 value: -257.5285 mgc: 337.1781 ustep: 0.01776843
iter: 3 value: -257.5692 mgc: 11.10586 ustep: 0.133385
iter: 4 value: -257.5867 mgc: 1.234759 ustep: 0.3652825
iter: 5 value: -257.5903 mgc: 0.8965688 ustep: 0.6044256
iter: 6 value: -257.5909 mgc: 0.2243545 ustep: 0.7774704
iter: 7 value: -257.591 mgc: 0.04241243 ustep: 0.8817547
iter: 8 value: -257.5911 mgc: 0.00476915 ustep: 0.939024
iter: 9 value: -257.5911 mgc: 0.0004569984 ustep: 0.9690356
iter: 10 value: -257.5911 mgc: 6.741535e-05 ustep: 0.9843976
iter: 11 value: -257.5911 mgc: 6.1969e-06 ustep: 0.9921689
iter: 12 value: -257.5911 mgc: 2.974903e-07 ustep: 0.9960772
iter: 13 mgc: 7.307631e-09
iter: 1 mgc: 7.872636e-11
outer mgc: 24.92309
51: 814.82293: -9.47976 -8.07089 -7.51721 -7.32978 -7.14619 -6.92003 -14.4246 -7.60952 -7.13865 -6.90033 -6.77406 -6.70130 -6.51660 -6.51072 -6.43639 -6.44257 1.92882 0.910766 2.73268 -1.44682 -0.771162 -0.291258 0.0347393 0.222721 0.307260 0.412702 0.458161 0.514026 0.506791 0.562872 1.13858 -1.96136 -1.13800
iter: 1 value: -316.1489 mgc: 6.887977 ustep: 1
iter: 2 value: -319.5255 mgc: 121.6859 ustep: 0.0692153
iter: 3 value: -319.5437 mgc: 15.61068 ustep: 0.2631617
iter: 4 value: -319.5473 mgc: 2.524491 ustep: 0.5130416
iter: 5 value: -319.5476 mgc: 1.922445 ustep: 0.7162976
iter: 6 value: -319.5477 mgc: 0.09461974 ustep: 0.846359
iter: 7 value: -319.5477 mgc: 0.00158329 ustep: 0.9199857
iter: 8 value: -319.5477 mgc: 0.000189068 ustep: 0.959163
iter: 9 value: -319.5477 mgc: 3.875721e-05 ustep: 0.9793707
iter: 10 value: -319.5477 mgc: 4.38269e-06 ustep: 0.9896326
iter: 11 value: -319.5477 mgc: 2.613428e-07 ustep: 0.9948033
iter: 12 mgc: 8.010488e-09
iter: 1 value: -113.7869 mgc: 6.03794 ustep: 0.8994163
iter: 2 value: -155.5233 mgc: 695.4552 ustep: 0.005765638
iter: 3 value: -155.6153 mgc: 7.510801 ustep: 0.07602421
iter: 4 value: -155.6658 mgc: 1.087589 ustep: 0.2757973
iter: 5 value: -155.6899 mgc: 2.518805 ustep: 0.5252116
iter: 6 value: -155.7023 mgc: 0.446623 ustep: 0.7247423
iter: 7 value: -155.7099 mgc: 1.059851 ustep: 0.8513329
iter: 8 value: -155.7129 mgc: 1.62128 ustep: 0.9226847
iter: 9 value: -155.7138 mgc: 1.650622 ustep: 0.9605687
iter: 10 value: -155.714 mgc: 1.334766 ustep: 0.9800881
iter: 11 value: -155.7141 mgc: 0.8322162 ustep: 0.989995
iter: 12 value: -155.7141 mgc: 0.3964209 ustep: 0.9949854
iter: 13 value: -155.7141 mgc: 0.1067009 ustep: 0.9974898
iter: 14 value: -155.7141 mgc: 0.009775956 ustep: 0.9987442
iter: 15 value: -155.7141 mgc: 0.0001046252 ustep: 0.999372
iter: 16 value: -155.7141 mgc: 5.899193e-08 ustep: 0.999686
iter: 17 mgc: 8.212986e-11
iter: 1 mgc: 8.010488e-09
outer mgc: 66.68829
52: 808.34284: -9.50152 -8.07367 -7.52403 -7.33233 -7.14742 -6.96337 -14.4384 -7.61391 -7.14281 -6.90602 -6.77806 -6.70616 -6.52524 -6.52468 -6.45476 -6.46941 1.80592 0.880525 3.15223 -1.35792 -0.691518 -0.241831 0.0441076 0.212376 0.269835 0.382822 0.394917 0.451346 0.539949 0.637882 1.12027 -1.36060 -1.11970
iter: 1 value: -331.8028 mgc: 8.306005 ustep: 1
iter: 2 value: -341.0892 mgc: 279.1945 ustep: 0.008923143
iter: 3 value: -341.1012 mgc: 1.306805 ustep: 0.09455295
iter: 4 value: -341.1037 mgc: 0.1307381 ustep: 0.3075639
iter: 5 value: -341.1041 mgc: 0.06667082 ustep: 0.554629
iter: 6 value: -341.1042 mgc: 0.00880596 ustep: 0.7447597
iter: 7 value: -341.1043 mgc: 0.01613333 ustep: 0.8630083
iter: 8 value: -341.1043 mgc: 0.01667056 ustep: 0.9289895
iter: 9 value: -341.1043 mgc: 0.007775901 ustep: 0.9638446
iter: 10 value: -341.1043 mgc: 0.001381427 ustep: 0.9817577
iter: 11 value: -341.1043 mgc: 7.909136e-05 ustep: 0.9908378
iter: 12 value: -341.1043 mgc: 1.367097e-06 ustep: 0.9954088
iter: 13 value: -341.1043 mgc: 1.050618e-08 ustep: 0.997702
Not improving much - will try early exit...PD hess?: TRUE
mgc: 1.728734e-10
iter: 1 value: -371.6979 mgc: 5.831537 ustep: 1
iter: 2 value: -372.066 mgc: 91.11562 ustep: 0.1336527
iter: 3 value: -372.0663 mgc: 0.03339476 ustep: 0.3656489
iter: 4 value: -372.0664 mgc: 0.01951165 ustep: 0.6047286
iter: 5 value: -372.0664 mgc: 0.003483359 ustep: 0.7776652
iter: 6 value: -372.0664 mgc: 0.002017324 ustep: 0.8818651
iter: 7 value: -372.0664 mgc: 0.001827839 ustep: 0.9390828
iter: 8 value: -372.0664 mgc: 0.0007402782 ustep: 0.969066
iter: 9 value: -372.0664 mgc: 0.0001127909 ustep: 0.984413
iter: 10 value: -372.0664 mgc: 5.640924e-06 ustep: 0.9921767
iter: 11 value: -372.0664 mgc: 1.004367e-07 ustep: 0.9960811
Not improving much - will try early exit...PD hess?: TRUE
mgc: 2.069711e-09
iter: 1 value: -349.6212 mgc: 2.231534 ustep: 1
iter: 2 value: -349.6306 mgc: 16.93153 ustep: 1
iter: 3 value: -349.6306 mgc: 0.001911669 ustep: 1
iter: 4 value: -349.6306 mgc: 0.0004254666 ustep: 1
iter: 5 mgc: 7.981882e-11
iter: 1 mgc: 7.981882e-11
outer mgc: 14.9666
53: 805.77614: -9.50259 -8.07343 -7.52338 -7.33155 -7.14735 -6.95864 -14.4397 -7.61287 -7.14200 -6.90554 -6.77819 -6.70631 -6.52518 -6.52472 -6.45519 -6.46960 1.80859 0.798093 3.15846 -1.35357 -0.685111 -0.235484 0.0497187 0.213454 0.276628 0.371773 0.401166 0.457199 0.533844 0.632883 1.11464 -1.36572 -1.11727
iter: 1 value: -337.6703 mgc: 0.8144208 ustep: 1
iter: 2 value: -337.6753 mgc: 6.7679 ustep: 1
iter: 3 value: -337.6753 mgc: 0.00207646 ustep: 1
iter: 4 value: -337.6753 mgc: 0.0001017908 ustep: 1
iter: 5 mgc: 9.307799e-11
iter: 1 mgc: 9.307799e-11
outer mgc: 28.23274
54: 805.35143: -9.50842 -8.07877 -7.52662 -7.33227 -7.14900 -6.94000 -14.4533 -7.61441 -7.14257 -6.90675 -6.78200 -6.70874 -6.52520 -6.52496 -6.45470 -6.46763 1.80104 0.818138 3.21683 -1.34444 -0.680520 -0.231097 0.0542794 0.211587 0.279668 0.361240 0.405924 0.462524 0.532576 0.663999 1.10841 -1.32844 -1.10513
iter: 1 value: -337.3677 mgc: 0.9296902 ustep: 1
iter: 2 value: -337.3725 mgc: 9.819552 ustep: 1
iter: 3 value: -337.3725 mgc: 0.0001553047 ustep: 1
iter: 4 value: -337.3725 mgc: 9.88225e-05 ustep: 1
mgc: 8.449463e-11
iter: 1 mgc: 8.449463e-11
outer mgc: 10.96306
55: 804.62511: -9.51340 -8.08323 -7.52922 -7.33241 -7.14955 -6.92557 -14.4647 -7.61577 -7.14381 -6.90815 -6.78458 -6.70967 -6.52385 -6.52357 -6.45219 -6.46229 1.78830 0.802761 3.28416 -1.32386 -0.671738 -0.228214 0.0543655 0.207321 0.275247 0.355976 0.400482 0.456110 0.535962 0.649153 1.10531 -1.29571 -1.09887
iter: 1 value: -338.4313 mgc: 0.4594755 ustep: 1
iter: 2 value: -338.4316 mgc: 0.9180276 ustep: 1
iter: 3 value: -338.4316 mgc: 0.0001079178 ustep: 1
iter: 4 value: -338.4316 mgc: 4.091603e-07 ustep: 1
mgc: 7.837442e-11
iter: 1 value: -338.4534 mgc: 0.1508076 ustep: 1
iter: 2 value: -338.4534 mgc: 0.508961 ustep: 1
iter: 3 value: -338.4534 mgc: 3.725666e-05 ustep: 1
iter: 4 value: -338.4534 mgc: 3.214162e-08 ustep: 1
mgc: 7.527023e-11
iter: 1 value: -338.2615 mgc: 0.4632002 ustep: 1
iter: 2 value: -338.2646 mgc: 4.562577 ustep: 1
iter: 3 value: -338.2646 mgc: 0.002571093 ustep: 1
iter: 4 value: -338.2646 mgc: 0.0001319023 ustep: 1
iter: 5 mgc: 8.128875e-11
iter: 1 mgc: 8.128875e-11
outer mgc: 5.457627
56: 802.65139: -9.50390 -8.04125 -7.48169 -7.28423 -7.11382 -6.91374 -14.4167 -7.56307 -7.10543 -6.87346 -6.74282 -6.66990 -6.48683 -6.48656 -6.41786 -6.40419 1.71886 0.790555 3.68850 -1.28707 -0.626754 -0.200166 0.0592384 0.192942 0.254568 0.331216 0.379169 0.424610 0.567453 0.690504 1.08572 -1.25434 -1.14589
iter: 1 value: -333.6921 mgc: 0.6039756 ustep: 1
iter: 2 value: -333.6928 mgc: 3.12973 ustep: 1
iter: 3 value: -333.6928 mgc: 0.0002413617 ustep: 1
iter: 4 value: -333.6928 mgc: 2.692113e-06 ustep: 1
mgc: 9.973711e-11
iter: 1 mgc: 9.973711e-11
outer mgc: 10.36306
57: 800.53667: -9.52719 -8.06514 -7.50717 -7.30583 -7.11982 -6.91294 -14.4921 -7.59513 -7.12814 -6.88873 -6.75835 -6.67695 -6.48720 -6.47921 -6.39909 -6.39427 1.66847 0.790899 4.11733 -1.23519 -0.587154 -0.189652 0.0515229 0.190038 0.254721 0.309797 0.360888 0.401238 0.557088 0.712692 1.04663 -1.21356 -1.10072
iter: 1 value: -336.3678 mgc: 0.4265138 ustep: 1
iter: 2 value: -336.3693 mgc: 5.061802 ustep: 1
iter: 3 value: -336.3693 mgc: 0.0003745634 ustep: 1
iter: 4 value: -336.3693 mgc: 9.453491e-06 ustep: 1
mgc: 9.960233e-11
iter: 1 value: -331.3445 mgc: 0.9769261 ustep: 1
iter: 2 value: -331.353 mgc: 6.599178 ustep: 1
iter: 3 value: -331.353 mgc: 0.003767276 ustep: 1
iter: 4 value: -331.353 mgc: 0.0001282026 ustep: 1
iter: 5 mgc: 9.181456e-11
iter: 1 value: -314.3874 mgc: 2.212972 ustep: 1
iter: 2 value: -314.9161 mgc: 55.96717 ustep: 0.8994163
iter: 3 value: -314.9192 mgc: 2.452211 ustep: 0.9483808
iter: 4 value: -314.9193 mgc: 1.796008 ustep: 0.973851
iter: 5 value: -314.9193 mgc: 0.02794741 ustep: 0.9868402
iter: 6 value: -314.9193 mgc: 0.000275869 ustep: 0.993399
iter: 7 value: -314.9193 mgc: 1.718756e-07 ustep: 0.9966944
iter: 8 mgc: 2.634938e-09
iter: 1 mgc: 2.634938e-09
outer mgc: 35.9949
58: 789.17674: -9.49080 -8.05904 -7.58471 -7.39760 -7.13431 -6.88286 -14.4748 -7.66015 -7.08180 -6.87741 -6.86132 -6.79153 -6.60109 -6.59327 -6.46927 -6.68442 1.17536 0.756413 7.67963 -0.999908 -0.533752 -0.205515 0.0838247 0.193201 0.180645 0.268136 0.324078 0.461235 0.450999 0.807883 1.15361 -0.915982 -1.02859
iter: 1 value: -322.2115 mgc: 1.812301 ustep: 1
iter: 2 value: -325.0673 mgc: 144.1879 ustep: 0.03522464
iter: 3 value: -325.0721 mgc: 0.2762769 ustep: 0.1877635
iter: 4 value: -325.0749 mgc: 0.3035696 ustep: 0.4333735
iter: 5 value: -325.0755 mgc: 0.3348731 ustep: 0.6583453
iter: 6 value: -325.0756 mgc: 0.08290808 ustep: 0.8114037
iter: 7 value: -325.0756 mgc: 0.007248615 ustep: 0.9007894
iter: 8 value: -325.0756 mgc: 0.001633017 ustep: 0.9491043
iter: 9 value: -325.0756 mgc: 0.0006792317 ustep: 0.9742224
iter: 10 value: -325.0756 mgc: 0.0001097677 ustep: 0.9870284
iter: 11 value: -325.0756 mgc: 5.898752e-06 ustep: 0.9934937
iter: 12 value: -325.0756 mgc: 1.114663e-07 ustep: 0.9967418
iter: 13 Not improving much - will try early exit...PD hess?: TRUE
mgc: 2.214781e-09
iter: 1 mgc: 2.214781e-09
outer mgc: 26.47409
59: 783.80345: -9.47193 -8.07975 -7.60531 -7.42543 -7.18618 -7.02885 -14.4583 -7.66290 -7.15750 -6.94816 -6.87175 -6.82400 -6.66212 -6.69449 -6.60442 -6.79732 0.668952 0.803373 11.2649 -0.905406 -0.408500 -0.159609 0.0870759 0.202630 0.165800 0.192425 0.281424 0.424456 0.345919 0.831114 1.30268 -1.07049 -0.964280
iter: 1 value: 1099.656 mgc: 74.05517 ustep: 0.1336527
iter: 2 value: -209.3631 mgc: 3042.304 ustep: 0.001774899
iter: 3 value: -246.3438 mgc: 73.44486 ustep: 0.04222534
iter: 4 value: -258.7404 mgc: 19.86851 ustep: 0.2055675
iter: 5 value: -260.9815 mgc: 67.90813 ustep: 0.07271231
iter: 6 value: -262.7362 mgc: 14.77287 ustep: 0.2697252
iter: 7 value: -263.5688 mgc: 70.14028 ustep: 0.08749252
iter: 8 value: -264.2167 mgc: 3.463776 ustep: 0.2958618
iter: 9 value: -264.7683 mgc: 21.48531 ustep: 0.5439774
iter: 10 value: -264.8916 mgc: 8.828852 ustep: 0.2842037
iter: 11 value: -265.0609 mgc: 4.687979 ustep: 0.5331543
iter: 12 value: -265.1136 mgc: 14.76375 ustep: 0.2792296
iter: 13 value: -265.1987 mgc: 1.230206 ustep: 0.528469
iter: 14 value: -265.2814 mgc: 30.21091 ustep: 0.4774448
iter: 15 value: -265.3246 mgc: 0.927419 ustep: 0.4440822
iter: 16 value: -265.4187 mgc: 21.17887 ustep: 0.6664283
iter: 17 value: -265.4498 mgc: 2.57197 ustep: 0.5714209
iter: 18 value: -265.5349 mgc: 29.80751 ustep: 0.7559483
iter: 19 value: -265.5481 mgc: 3.519043 ustep: 0.3988288
iter: 20 value: -265.5751 mgc: 10.93529 ustep: 0.6315658
iter: 21 value: -265.5915 mgc: 0.9108093 ustep: 0.7947317
iter: 22 value: -265.6395 mgc: 30.73592 ustep: 0.8914881
iter: 23 value: -265.6415 mgc: 1.272022 ustep: 0.5138278
iter: 24 value: -265.6494 mgc: 11.98463 ustep: 0.7168461
iter: 25 value: -265.6516 mgc: 0.3621213 ustep: 0.608382
iter: 26 value: -265.6565 mgc: 8.208478 ustep: 0.7800105
iter: 27 value: -265.658 mgc: 0.3321542 ustep: 0.6581648
iter: 28 value: -265.6606 mgc: 5.250429 ustep: 0.8112924
iter: 29 value: -265.6614 mgc: 0.3607755 ustep: 0.9007277
iter: 30 value: -265.6638 mgc: 8.480512 ustep: 0.9490718
iter: 31 value: -265.6639 mgc: 0.1798832 ustep: 0.8393102
iter: 32 value: -265.6643 mgc: 3.217567 ustep: 0.9161471
iter: 33 value: -265.6643 mgc: 0.07117652 ustep: 0.95716
iter: 34 value: -265.6644 mgc: 1.225913 ustep: 0.9783477
iter: 35 value: -265.6644 mgc: 0.02379708 ustep: 0.9891157
iter: 36 value: -265.6644 mgc: 0.07236061 ustep: 0.9945435
iter: 37 value: -265.6644 mgc: 0.0006032203 ustep: 0.9972683
iter: 38 value: -265.6644 mgc: 1.256235e-05 ustep: 0.9986334
iter: 39 Not improving much - will try early exit...PD hess?: TRUE
mgc: 8.299355e-09
iter: 1 value: -383.342 mgc: 4.050704 ustep: 1
iter: 2 value: -384.8119 mgc: 157.243 ustep: 0.1336527
iter: 3 value: -384.8125 mgc: 0.1881822 ustep: 0.3656489
iter: 4 value: -384.8126 mgc: 0.06869321 ustep: 0.6047286
iter: 5 value: -384.8126 mgc: 0.02314479 ustep: 0.7776652
iter: 6 value: -384.8126 mgc: 0.001558834 ustep: 0.8818651
iter: 7 value: -384.8126 mgc: 0.0007426334 ustep: 0.9390828
iter: 8 value: -384.8126 mgc: 0.000301351 ustep: 0.969066
iter: 9 value: -384.8126 mgc: 5.090536e-05 ustep: 0.984413
iter: 10 value: -384.8126 mgc: 3.07076e-06 ustep: 0.9921767
iter: 11 value: -384.8126 mgc: 6.718138e-08 ustep: 0.9960811
Not improving much - will try early exit...PD hess?: TRUE
mgc: 2.136402e-09
iter: 1 mgc: 2.136402e-09
outer mgc: 123.5125
60: 779.40489: -9.51726 -8.10027 -7.56516 -7.37244 -7.19069 -7.09506 -14.4889 -7.65542 -7.18343 -6.95024 -6.84290 -6.77644 -6.60377 -6.63124 -6.58431 -6.63679 0.682258 0.761645 10.8223 -1.10507 -0.496624 -0.117685 0.0338906 0.159437 0.256251 0.259232 0.295982 0.271322 0.436299 0.907812 1.35418 -1.31051 -0.988375
iter: 1 value: -369.086 mgc: 9.922498 ustep: 1
iter: 2 value: -372.1636 mgc: 148.5035 ustep: 0.03522464
iter: 3 value: -372.1648 mgc: 0.4206079 ustep: 0.1877635
iter: 4 value: -372.1651 mgc: 0.01040649 ustep: 0.4333735
iter: 5 value: -372.1652 mgc: 0.008572095 ustep: 0.6583453
iter: 6 value: -372.1652 mgc: 0.008121199 ustep: 0.8114037
iter: 7 value: -372.1652 mgc: 0.003538574 ustep: 0.9007894
iter: 8 value: -372.1652 mgc: 0.0008044155 ustep: 0.9491043
iter: 9 value: -372.1652 mgc: 0.0001090566 ustep: 0.9742224
iter: 10 value: -372.1652 mgc: 1.398459e-05 ustep: 0.9870284
iter: 11 value: -372.1652 mgc: 9.354311e-07 ustep: 0.9934937
iter: 12 value: -372.1652 mgc: 2.925733e-08 ustep: 0.9967418
Not improving much - will try early exit...PD hess?: TRUE
mgc: 8.255488e-10
iter: 1 mgc: 8.255488e-10
outer mgc: 169.7337
61: 779.05817: -9.50742 -8.06767 -7.48700 -7.29868 -7.17474 -7.07639 -14.3954 -7.57514 -7.16961 -6.92918 -6.75166 -6.69953 -6.55254 -6.58848 -6.57777 -6.53368 0.691612 0.866537 10.3169 -1.03885 -0.532365 -0.124160 0.0479138 0.155405 0.263850 0.233351 0.293354 0.323653 0.399630 0.675477 1.36958 -1.46121 -0.995154
iter: 1 value: -364.3099 mgc: 2.979867 ustep: 1
iter: 2 value: -382.5324 mgc: 301.3196 ustep: 0.01776843
iter: 3 value: -382.5442 mgc: 1.993364 ustep: 0.133385
iter: 4 value: -382.5504 mgc: 0.1252297 ustep: 0.3652825
iter: 5 value: -382.5519 mgc: 0.3698713 ustep: 0.6044256
iter: 6 value: -382.5521 mgc: 0.1446133 ustep: 0.7774704
iter: 7 value: -382.5522 mgc: 0.01703728 ustep: 0.8817547
iter: 8 value: -382.5522 mgc: 0.0007476065 ustep: 0.939024
iter: 9 value: -382.5522 mgc: 0.0001015713 ustep: 0.9690356
iter: 10 value: -382.5522 mgc: 1.545012e-05 ustep: 0.9843976
iter: 11 value: -382.5522 mgc: 1.260881e-06 ustep: 0.9921689
iter: 12 value: -382.5522 mgc: 5.347516e-08 ustep: 0.9960772
iter: 13 mgc: 1.158126e-09
iter: 1 mgc: 1.158126e-09
outer mgc: 39.68767
62: 767.73427: -9.53564 -8.06700 -7.43909 -7.24353 -7.16735 -7.00886 -14.3825 -7.51832 -7.20220 -6.94592 -6.67283 -6.62701 -6.49279 -6.53771 -6.55908 -6.41294 0.644945 0.832018 10.2869 -1.03802 -0.615779 -0.194037 0.0521571 0.147696 0.245094 0.279545 0.337968 0.392543 0.341105 0.796511 1.38771 -1.37877 -0.927722
iter: 1 value: -401.2671 mgc: 1.923794 ustep: 1
iter: 2 value: -401.5731 mgc: 107.0855 ustep: 0.1336527
iter: 3 value: -401.5731 mgc: 0.01761557 ustep: 0.3656489
iter: 4 value: -401.5731 mgc: 0.001163671 ustep: 0.6047286
iter: 5 value: -401.5731 mgc: 0.0008865109 ustep: 0.7776652
iter: 6 value: -401.5731 mgc: 0.00029712 ustep: 0.8818651
iter: 7 value: -401.5731 mgc: 4.010681e-05 ustep: 0.9390828
iter: 8 value: -401.5731 mgc: 9.965302e-06 ustep: 0.969066
iter: 9 value: -401.5731 mgc: 1.545564e-06 ustep: 0.984413
iter: 10 value: -401.5731 mgc: 1.389942e-07 ustep: 0.9921767
iter: 11 Not improving much - will try early exit...PD hess?: TRUE
mgc: 6.950591e-09
iter: 1 mgc: 6.950591e-09
outer mgc: 14.10718
63: 763.35584: -9.55627 -8.05840 -7.49900 -7.30166 -7.13374 -6.92208 -14.4185 -7.60510 -7.09488 -6.86274 -6.79606 -6.70703 -6.50461 -6.50175 -6.45736 -6.42028 0.634212 0.809884 10.3269 -1.10108 -0.516074 -0.188983 0.0621740 0.181308 0.237129 0.270774 0.333383 0.351120 0.305093 0.780555 1.42051 -1.42083 -0.979864
iter: 1 value: -384.932 mgc: 1.775248 ustep: 1
iter: 2 value: -384.9769 mgc: 28.70107 ustep: 1
iter: 3 value: -384.9769 mgc: 0.001013122 ustep: 1
iter: 4 value: -384.9769 mgc: 0.000158015 ustep: 1
iter: 5 mgc: 7.87449e-11
iter: 1 mgc: 7.87449e-11
outer mgc: 45.1066
64: 761.94576: -9.52291 -8.04699 -7.51692 -7.32335 -7.11433 -6.92862 -14.4375 -7.58657 -7.14866 -6.91833 -6.73357 -6.68465 -6.51461 -6.50733 -6.40396 -6.47046 0.463744 0.816314 10.1855 -1.08378 -0.612024 -0.130572 0.00772593 0.149667 0.224385 0.314412 0.311519 0.418584 0.287458 0.726931 1.40958 -1.33891 -1.01215
iter: 1 value: -391.6049 mgc: 2.275229 ustep: 1
iter: 2 value: -391.6428 mgc: 28.17817 ustep: 0.4367355
iter: 3 value: -391.6428 mgc: 0.001266026 ustep: 0.6608936
iter: 4 value: -391.6428 mgc: 0.0004563433 ustep: 0.8129723
iter: 5 value: -391.6428 mgc: 0.0001416446 ustep: 0.9016596
iter: 6 value: -391.6428 mgc: 6.718355e-05 ustep: 0.9495626
iter: 7 value: -391.6428 mgc: 1.935927e-05 ustep: 0.9744576
iter: 8 value: -391.6428 mgc: 2.779395e-06 ustep: 0.9871475
iter: 9 value: -391.6428 mgc: 1.669284e-07 ustep: 0.9935536
iter: 10 mgc: 9.130303e-09
iter: 1 mgc: 9.130303e-09
outer mgc: 63.59093
65: 758.40790: -9.46870 -8.04329 -7.51201 -7.32157 -7.12401 -6.94481 -14.4185 -7.56156 -7.18863 -6.94156 -6.72770 -6.67009 -6.52925 -6.55420 -6.45261 -6.49102 0.387020 0.819660 9.91662 -1.13949 -0.616444 -0.175632 0.0214219 0.171686 0.250173 0.299785 0.323540 0.408393 0.327923 0.784316 1.39397 -1.35271 -1.03959
iter: 1 value: -391.6367 mgc: 1.839159 ustep: 1
iter: 2 value: -391.8233 mgc: 81.14934 ustep: 1
iter: 3 value: -391.8233 mgc: 0.005883456 ustep: 1
iter: 4 value: -391.8233 mgc: 0.001352549 ustep: 1
iter: 5 mgc: 3.878281e-09
iter: 1 mgc: 3.878281e-09
outer mgc: 25.19551
66: 754.93713: -9.45970 -8.08072 -7.46991 -7.27038 -7.17527 -6.98965 -14.3834 -7.57536 -7.18196 -6.93124 -6.75163 -6.67942 -6.50237 -6.54327 -6.56538 -6.43205 0.290320 0.805115 9.69221 -1.14760 -0.610531 -0.221898 0.0375454 0.162543 0.243602 0.310333 0.359692 0.396969 0.345687 0.712616 1.38209 -1.31982 -0.988384
iter: 1 value: -407.7187 mgc: 1.647112 ustep: 1
iter: 2 value: -407.7549 mgc: 30.65213 ustep: 1
iter: 3 value: -407.7549 mgc: 0.00196387 ustep: 1
iter: 4 value: -407.7549 mgc: 0.0003303378 ustep: 1
iter: 5 mgc: 8.380141e-11
iter: 1 mgc: 8.380141e-11
outer mgc: 13.54931
67: 753.57538: -9.48630 -8.07524 -7.48732 -7.29441 -7.15045 -7.00383 -14.3357 -7.57214 -7.09694 -6.88157 -6.68054 -6.66603 -6.51697 -6.48606 -6.45064 -6.44181 0.257133 0.811853 9.45932 -1.16791 -0.620078 -0.204061 0.0686853 0.162350 0.242177 0.297517 0.357215 0.422770 0.331966 0.727191 1.37539 -1.41076 -0.980545
iter: 1 value: -401.6644 mgc: 1.661453 ustep: 1
iter: 2 value: -401.842 mgc: 75.02285 ustep: 0.0692153
iter: 3 value: -401.842 mgc: 0.02392325 ustep: 0.2631617
iter: 4 value: -401.842 mgc: 0.001579428 ustep: 0.5130416
iter: 5 value: -401.8421 mgc: 0.001502999 ustep: 0.7162976
iter: 6 value: -401.8421 mgc: 0.001295332 ustep: 0.846359
iter: 7 value: -401.8421 mgc: 0.0006672999 ustep: 0.9199857
iter: 8 value: -401.8421 mgc: 0.0002301516 ustep: 0.959163
iter: 9 value: -401.8421 mgc: 5.063878e-05 ustep: 0.9793707
iter: 10 value: -401.8421 mgc: 5.330871e-06 ustep: 0.9896326
iter: 11 value: -401.8421 mgc: 2.128918e-07 ustep: 0.9948033
Not improving much - will try early exit...PD hess?: TRUE
mgc: 7.227931e-09
iter: 1 mgc: 7.227931e-09
outer mgc: 26.50518
68: 752.33220: -9.55200 -8.02698 -7.48553 -7.29704 -7.09480 -6.87343 -14.3520 -7.51531 -7.19392 -6.91626 -6.75370 -6.63128 -6.47862 -6.50067 -6.36339 -6.41449 0.152988 0.832399 9.30530 -1.18869 -0.573583 -0.171111 0.0517471 0.207026 0.260785 0.310292 0.346509 0.385873 0.319826 0.713315 1.39221 -1.40735 -1.02697
iter: 1 value: -393.2697 mgc: 1.903735 ustep: 1
iter: 2 value: -394.3294 mgc: 116.9608 ustep: 0.0692153
iter: 3 value: -394.3304 mgc: 0.4736822 ustep: 0.2631617
iter: 4 value: -394.3306 mgc: 0.09977348 ustep: 0.5130416
iter: 5 value: -394.3306 mgc: 0.04692087 ustep: 0.7162976
iter: 6 value: -394.3306 mgc: 0.005491769 ustep: 0.846359
iter: 7 value: -394.3306 mgc: 0.0002726032 ustep: 0.9199857
iter: 8 value: -394.3306 mgc: 8.716894e-05 ustep: 0.959163
iter: 9 value: -394.3306 mgc: 1.607709e-05 ustep: 0.9793707
iter: 10 value: -394.3306 mgc: 1.615238e-06 ustep: 0.9896326
iter: 11 value: -394.3306 mgc: 8.504494e-08 ustep: 0.9948033
iter: 12 Not improving much - will try early exit...PD hess?: TRUE
mgc: 2.296161e-09
iter: 1 value: -410.5128 mgc: 2.016556 ustep: 1
iter: 2 value: -410.8 mgc: 63.91876 ustep: 1
iter: 3 value: -410.8001 mgc: 0.1771727 ustep: 1
iter: 4 value: -410.8001 mgc: 0.05570506 ustep: 1
iter: 5 value: -410.8001 mgc: 2.154221e-06 ustep: 1
iter: 6 mgc: 7.819212e-11
iter: 1 value: -410.9601 mgc: 1.22157 ustep: 1
iter: 2 value: -410.9854 mgc: 18.94415 ustep: 1
iter: 3 value: -410.9854 mgc: 0.001356207 ustep: 1
iter: 4 value: -410.9854 mgc: 0.000168002 ustep: 1
iter: 5 mgc: 8.109957e-11
iter: 1 mgc: 8.109957e-11
outer mgc: 39.55281
69: 751.77406: -9.55112 -8.02858 -7.48616 -7.29704 -7.09643 -6.87991 -14.3555 -7.52241 -7.18253 -6.91035 -6.75332 -6.63657 -6.47976 -6.49934 -6.36780 -6.41446 0.139779 0.806088 9.30649 -1.19637 -0.587897 -0.186450 0.0506618 0.198264 0.257580 0.309229 0.353733 0.397120 0.317527 0.750431 1.38910 -1.40191 -1.02943
iter: 1 value: -407.1668 mgc: 1.094146 ustep: 1
iter: 2 value: -407.1709 mgc: 10.58989 ustep: 1
iter: 3 value: -407.1709 mgc: 0.0001934397 ustep: 1
iter: 4 value: -407.1709 mgc: 6.574608e-05 ustep: 1
mgc: 8.219647e-11
iter: 1 mgc: 8.219647e-11
outer mgc: 13.3175
70: 750.71121: -9.54543 -8.03268 -7.48777 -7.29505 -7.09942 -6.87902 -14.3678 -7.54459 -7.16462 -6.90471 -6.75159 -6.64917 -6.48005 -6.49741 -6.38002 -6.40069 0.119356 0.809603 9.31428 -1.18655 -0.583605 -0.184857 0.0461288 0.194496 0.254488 0.308086 0.351591 0.395176 0.318004 0.720615 1.38657 -1.38571 -1.03158
iter: 1 value: -404.537 mgc: 0.6220408 ustep: 1
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iter: 2 value: -398.6152 mgc: 0.02881999 ustep: 1
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iter: 1 value: -398.6454 mgc: 0.02407977 ustep: 1
iter: 2 value: -398.6454 mgc: 0.01063378 ustep: 1
iter: 3 mgc: 5.872333e-10
iter: 1 mgc: 5.872333e-10
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iter: 2 value: -398.3092 mgc: 0.003051171 ustep: 1
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iter: 1 mgc: 2.098259e-10
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99: 748.86138: -9.54644 -8.06519 -7.50794 -7.31142 -7.13553 -6.92248 -14.4601 -7.59847 -7.12772 -6.89195 -6.76987 -6.69485 -6.51091 -6.51118 -6.44364 -6.44502 -0.0465361 0.801199 9.36157 -1.24396 -0.615526 -0.200160 0.0548188 0.196275 0.262118 0.316846 0.373302 0.425080 0.517324 0.700988 1.12525 -1.31274 -1.05901
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iter: 2 value: -398.353 mgc: 0.005843213 ustep: 1
iter: 3 mgc: 1.957443e-10
iter: 1 mgc: 1.957443e-10
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iter: 1 mgc: 8.60485e-11
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iter: 2 value: -398.3453 mgc: 0.0002877524 ustep: 1
iter: 3 mgc: 9.549783e-11
iter: 1 mgc: 9.549783e-11
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iter: 2 value: -398.3472 mgc: 0.0002254028 ustep: 1
iter: 3 mgc: 6.962031e-11
iter: 1 mgc: 6.962031e-11
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iter: 1 mgc: 1.081941e-10
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104: 748.86114: -9.54543 -8.06517 -7.50794 -7.31103 -7.13527 -6.92220 -14.4601 -7.59863 -7.12756 -6.89184 -6.76938 -6.69493 -6.51087 -6.51063 -6.44362 -6.44459 -0.0465194 0.801004 9.36169 -1.24443 -0.615587 -0.200425 0.0547472 0.196256 0.262178 0.316970 0.373590 0.425177 0.519309 0.700541 1.12319 -1.31263 -1.05863
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iter: 1 mgc: 9.090506e-11
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iter: 2 value: -398.3757 mgc: 0.0002759605 ustep: 1
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iter: 1 mgc: 7.758416e-11
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107: 748.86111: -9.54536 -8.06527 -7.50797 -7.31118 -7.13572 -6.92239 -14.4602 -7.59868 -7.12766 -6.89199 -6.76944 -6.69508 -6.51101 -6.51079 -6.44368 -6.44479 -0.0464138 0.800945 9.36176 -1.24451 -0.615626 -0.200477 0.0547496 0.196258 0.262201 0.316988 0.373618 0.425180 0.520150 0.700559 1.12238 -1.31256 -1.05877
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