     36
INT1 : Total energy including ZPVE: -838.5505 a. u.
Total free energy including ZPVE: -838.6012 a. u.

  Cr      0.02342       -0.84163       -0.19903
  Cr     -0.03079        0.97138        0.19574
  N      -1.71187       -1.27717       -0.83253
  N      -1.78898        1.52866       -0.24573
  N       1.77560       -1.16890       -0.85089
  N       1.68648        1.63493       -0.25913
  C      -2.80758       -0.49751       -1.04094
  H      -3.70540       -0.97387       -1.44222
  C      -2.84412        0.84097       -0.76173
  H      -3.77040        1.38984       -0.94735
  C       2.81946       -0.32339       -1.06826
  H       3.74157       -0.74354       -1.47694
  C       2.77650        1.01457       -0.78749
  H       3.66542        1.61947       -0.98093
  C       1.87353        3.05482        0.00363
  C      -2.06436        2.93334        0.02206
  C      -1.89855       -2.67962       -1.17563
  C       2.04743       -2.55830       -1.19079
  H      -1.00801       -3.25957       -0.90163
  H      -2.75065       -3.11580       -0.63401
  H      -2.06902       -2.81658       -2.25400
  H       1.19549       -3.19126       -0.91148
  H       2.22229       -2.68789       -2.26938
  H       2.92691       -2.93868       -0.65097
  H       2.03627        3.62237       -0.92471
  H       0.98675        3.47006        0.49896
  H       2.72996        3.22922        0.67082
  H      -2.31005        3.48234       -0.89912
  H      -2.89969        3.05009        0.72755
  H      -1.18753        3.41413        0.47371
  C       0.01732       -0.28067        1.72068
  N       0.03522       -0.48614        2.95114
  C       0.09254       -1.80703        3.53357
  H      -0.77636       -1.96147        4.18647
  H       0.11487       -2.61252        2.77827
  H       0.98633       -1.89294        4.16516

     42
INT2 : Total energy including ZPVE: -971.2155 a. u.
Total free energy including ZPVE: -971.2723 a. u.

  Cr     -0.49397       -0.13893        0.49855
  Cr      0.95488        0.35538       -0.59673
  N      -0.47422       -2.14633        0.31117
  N       1.34307       -1.14447       -1.66674
  N      -0.99812        1.53683        1.26760
  N       0.98948        2.26672       -0.69593
  C       0.13397       -2.91805       -0.58866
  H      -0.05358       -3.99728       -0.54664
  C       0.98340       -2.45194       -1.57434
  H       1.43673       -3.16415       -2.26549
  C      -0.61036        2.81588        1.03085
  H      -1.06641        3.60921        1.62898
  C       0.32524        3.16140        0.09338
  H       0.59470        4.21675       -0.00087
  C       2.03384        2.87000       -1.50784
  C      -2.31822       -0.22258       -0.43310
  N      -3.22283       -0.13303       -1.19252
  C       1.48495       -0.30443        1.12927
  N       2.28587       -0.67038        2.00840
  C      -4.15582        0.08236       -2.22099
  C       1.86860       -1.10619        3.32213
  H      -5.08379        0.49639       -1.81136
  H      -3.75569        0.78427       -2.96270
  H      -4.38950       -0.86375       -2.72142
  H       0.79144       -0.93682        3.50771
  H       2.07727       -2.17857        3.44000
  H       2.44577       -0.57866        4.09230
  C       2.39885       -0.89328       -2.63608
  C      -1.31585       -2.79053        1.28769
  C      -2.00348        1.37725        2.30260
  H      -2.32923       -2.35388        1.25968
  H      -1.40297       -3.87465        1.11766
  H      -0.92522       -2.63763        2.30566
  H      -2.21466        0.30957        2.45751
  H      -1.66420        1.79179        3.26350
  H      -2.95254        1.86698        2.03121
  H       2.70887        3.49856       -0.90639
  H       2.64649        2.09401       -1.98191
  H       1.61208        3.49485       -2.31022
  H       3.29645       -1.48729       -2.41098
  H       2.06890       -1.13538       -3.65720
  H       2.68385        0.16602       -2.62595

     42
INT3 : Total energy including ZPVE: -971.2001 a. u.
Total free energy including ZPVE: -971.2550 a. u.

  Cr      0.38851       -0.31713        0.63711
  Cr      0.07179        0.28640       -1.09331
  N       1.32053        1.08874        1.56995
  N       0.79290        2.01778       -1.17630
  N      -1.16759       -0.55830        1.82869
  N      -0.64767       -1.82264       -0.44178
  C       1.75539        2.24852        1.04237
  H       2.35978        2.90063        1.68103
  C       1.49237        2.70032       -0.23609
  H       1.87473        3.68627       -0.51159
  C      -2.08171       -1.47325        1.38495
  H      -3.01624       -1.60934        1.93872
  C      -1.79280       -2.17181        0.25066
  H      -2.38872       -3.02009       -0.09227
  C      -0.26069       -2.83400       -1.41530
  C       0.56075        2.74426       -2.41628
  C       1.76981        0.79344        2.91988
  C      -1.69292        0.49015        2.67079
  H       1.16229       -0.02063        3.33482
  H       2.81897        0.46468        2.92648
  H       1.68308        1.66970        3.58028
  H      -2.15103        1.31345        2.09090
  H      -2.46515        0.10177        3.35610
  H      -0.89734        0.93911        3.27807
  H       0.57600       -2.49335       -2.03012
  H       0.04379       -3.77292       -0.92303
  H      -1.10334       -3.07252       -2.08452
  H      -0.12367        3.59069       -2.26096
  H       1.50224        3.12993       -2.83167
  H       0.10575        2.07790       -3.15853
  C      -1.88159        0.59492       -1.20206
  C       1.77349       -0.89049       -0.61380
  N       2.76544       -1.45497       -1.09986
  N      -3.05228        0.66189       -1.04601
  C       3.44671       -2.57735       -0.48802
  C      -4.38601        0.68933       -0.61074
  H       3.03256       -2.83867        0.49939
  H       3.36574       -3.45292       -1.14554
  H       4.51459       -2.34943       -0.38508
  H      -4.89688       -0.23712       -0.89705
  H      -4.42265        0.78349        0.48225
  H      -4.91784        1.53516       -1.05998

     42
INT4 : Total energy including ZPVE: -971.2195 a. u.
Total free energy including ZPVE: -971.2722 a. u.

  Cr     -0.10552       -0.48777       -0.72691
  Cr      0.60510        1.06743        0.30129
  N       1.61138       -1.46411       -0.93787
  N       2.27895        0.56493        0.95909
  N      -0.79470       -2.05310        0.30590
  N      -2.05386       -0.26047       -0.93335
  C       2.78909       -1.40198       -0.30693
  H       3.53485       -2.16776       -0.54620
  C       3.12640       -0.43940        0.62618
  H       4.12193       -0.45031        1.07288
  C      -2.09985       -2.30100        0.13614
  H      -2.57156       -3.18615        0.57024
  C      -2.78960       -1.33026       -0.57821
  H      -3.85648       -1.38324       -0.80236
  C      -2.74913        0.87264       -1.49681
  C       2.76154        1.55330        1.90383
  C       1.41945       -2.55252       -1.87272
  C      -0.02441       -2.86207        1.21036
  H       0.50680       -3.11402       -1.61273
  H       1.28918       -2.17499       -2.89755
  H       2.26918       -3.25165       -1.87533
  H       0.44201       -2.23326        1.98398
  H      -0.64036       -3.62795        1.70543
  H       0.80305       -3.36102        0.68284
  H      -2.55853        1.76879       -0.89036
  H      -2.39791        1.08307       -2.51695
  H      -3.83605        0.70708       -1.53076
  H       2.81385        1.14765        2.92430
  H       3.75583        1.93040        1.62164
  H       2.06771        2.40868        1.92898
  C      -0.85961        1.20358        1.43255
  C       0.23385        1.20805       -1.60099
  N       0.40687        2.42755       -1.33002
  N      -1.84705        1.21604        2.14296
  C      -0.31400        3.60448       -1.76042
  C      -2.43115        0.29028        3.07050
  H      -0.72323        3.47342       -2.77008
  H      -1.13946        3.79849       -1.06183
  H       0.35028        4.47386       -1.75134
  H      -2.53740        0.76741        4.05152
  H      -3.43581        0.01983        2.72589
  H      -1.83442       -0.62662        3.17477
 
     42
INT5 : Total energy including ZPVE: -971.2237 a. u.
Total free energy including ZPVE: -971.2786 a. u.

  Cr      0.79566       -0.04755        0.09760
  Cr     -0.85685        0.61481       -0.42119
  N       1.65366        1.47018        0.85789
  N      -0.94746        2.42065        0.18376
  N       0.90220       -1.65345        1.15927
  N       1.73277       -0.96029       -1.27927
  C       1.22788        2.73699        1.12519
  H       1.92687        3.41243        1.62372
  C      -0.02332        3.19146        0.81221
  H      -0.29345        4.21866        1.07055
  C       2.09534       -2.14462        0.72426
  H       2.71685       -2.75196        1.39135
  C       2.52997       -1.78713       -0.54237
  H       3.50875       -2.09783       -0.92042
  C       1.98408       -0.86232       -2.69597
  C      -2.21584        3.07666       -0.08255
  C       3.02801        1.21225        1.26205
  C       0.29319       -2.27127        2.30614
  H       3.16544        1.37230        2.34209
  H       3.30246        0.17340        1.03713
  H       3.72944        1.86884        0.72666
  H      -0.34784       -1.55406        2.82965
  H      -0.32737       -3.13673        2.01907
  H       1.05191       -2.63557        3.01786
  H       1.70743       -1.79656       -3.20954
  H       1.39275       -0.04712       -3.12291
  H       3.04929       -0.67165       -2.90159
  H      -2.70827        3.41026        0.84433
  H      -2.08183        3.95113       -0.73595
  H      -2.89616        2.38394       -0.59441
  C      -1.90098       -0.64934        0.59595
  C      -0.76932        0.64663       -2.49694
  N      -1.37844       -0.36474       -2.09265
  N      -2.61453       -1.41439        1.16294
  C      -1.94175       -1.58728       -2.59262
  C      -3.32075       -2.13704        2.13871
  H      -1.96516       -1.58172       -3.68903
  H      -1.33000       -2.42740       -2.24169
  H      -2.95645       -1.72108       -2.20202
  H      -4.29143       -2.46446        1.74977
  H      -2.75098       -3.02894        2.42878
  H      -3.49000       -1.52571        3.03484

     42
INT6 : Total energy including ZPVE: -971.2438 a. u.
Total free energy including ZPVE: -971.2997 a. u.

  Cr      0.76574        0.12492       -0.05881
  Cr     -1.06601        0.37850        0.00070
  N       1.41897        1.89323       -0.27373
  N      -1.41663        2.25162       -0.13520
  N       1.60011       -0.82439        1.37568
  N       1.50110       -1.17467       -1.25574
  C       0.80766        3.11507       -0.35135
  H       1.44847        3.99086       -0.47316
  C      -0.54422        3.28783       -0.28430
  H      -0.95130        4.29982       -0.35721
  C       2.69974       -1.34506        0.76328
  H       3.60750       -1.55204        1.33902
  C       2.64750       -1.52823       -0.60948
  H       3.51115       -1.89091       -1.17614
  C       1.26924       -1.70500       -2.57299
  C      -2.81750        2.63458       -0.08504
  C       2.87052        1.96443       -0.35418
  C       1.47680       -0.96267        2.80193
  H       3.28788        2.54461        0.48241
  H       3.30518        0.95780       -0.31543
  H       3.19413        2.43716       -1.29346
  H       0.82261       -0.17953        3.19955
  H       1.04468       -1.93818        3.07492
  H       2.45711       -0.88389        3.29968
  H       0.80882       -2.70421       -2.52648
  H       0.59399       -1.04784       -3.13093
  H       2.21050       -1.79863       -3.13868
  H      -3.03180        3.28435        0.77753
  H      -3.12783        3.16725       -0.99737
  H      -3.44774        1.74063        0.00820
  C      -1.43227       -0.75316        1.46497
  C      -1.54476       -0.97993       -1.21657
  N      -1.96008       -1.87692       -1.90801
  N      -1.77510       -1.52254        2.32819
  C      -2.17581       -2.26624       -3.25853
  C      -1.87182       -1.68491        3.73751
  H      -1.98474       -1.44469       -3.96313
  H      -1.51597       -3.10547       -3.51082
  H      -3.20781       -2.61083       -3.38720
  H      -2.90424       -1.92626        4.01387
  H      -1.24264       -2.52427        4.05729
  H      -1.56041       -0.78243        4.28223
 
     48
INT7 : Total energy including ZPVE: -1103.9276 a. u.
Total free energy including ZPVE: -1103.9874 a. u.

  Cr     -0.53659        0.33969        0.61254
  Cr      0.58522       -0.07008       -0.91221
  N      -0.40841        2.35757        0.47633
  N       1.46602        1.47804       -1.51669
  N      -2.49368        0.50253        0.34269
  N      -1.12165       -1.28908        1.55566
  C       0.53672        3.14475       -0.06430
  H       0.57350        4.19029        0.26088
  C       1.43884        2.74833       -1.02830
  H       2.13900        3.47963       -1.43715
  C      -3.17607       -0.25826        1.21076
  H      -4.25817       -0.15486        1.33224
  C      -2.42042       -1.20925        1.89396
  H      -2.84949       -1.89013        2.63381
  C      -0.37322       -2.43471        2.00875
  C       2.40605        1.24135       -2.59695
  C      -1.23471        2.97914        1.49220
  C      -3.19881        1.28931       -0.63108
  H      -2.29033        2.72135        1.33695
  H      -0.96871        2.61782        2.49986
  H      -1.13277        4.07496        1.49418
  H      -2.67260        2.24149       -0.78808
  H      -3.22754        0.78220       -1.60883
  H      -4.23769        1.49149       -0.32501
  H      -0.22608       -3.15305        1.18855
  H       0.62106       -2.12892        2.35777
  H      -0.88964       -2.95424        2.83080
  H       2.16102        1.84898       -3.48119
  H       3.43886        1.47772       -2.29469
  H       2.37590        0.18520       -2.89669
  C      -0.91485       -1.01719       -1.67616
  C       1.49985       -1.65387       -0.53628
  N       2.04355       -2.72579       -0.35354
  N      -1.83085       -1.63739       -2.10982
  C       3.23096       -3.18613        0.29940
  C      -3.07359       -2.21039       -2.41518
  H       3.99886       -2.40281        0.37677
  H       2.97739       -3.52575        1.31227
  H       3.65036       -4.04142       -0.24069
  H      -2.95049       -3.23106       -2.79713
  H      -3.69555       -2.24717       -1.51199
  H      -3.60008       -1.61899       -3.17531
  C       1.24457        0.31362        1.34924
  N       2.33192        0.38698        1.88347
  C       3.68015        0.41512        1.41270
  H       4.31640       -0.23091        2.02866
  H       3.72171        0.08095        0.36091
  H       4.07692        1.43579        1.47594

     54
INT8 : Total energy including ZPVE: -1236.6186 a. u.
Total free energy including ZPVE: -1236.6838 a. u.

  Cr      1.12668       -0.32162       -0.96711
  Cr     -0.92382        0.00411        0.09218
  N       2.11358        1.32244       -1.39949
  N      -0.42190        0.79890       -1.77603
  N      -1.42787       -1.28566        1.52683
  N      -2.98622       -0.13788       -0.13720
  C       1.30665        2.37412       -1.72871
  H       1.73563        3.37913       -1.80113
  C      -0.00828        2.12113       -1.97014
  H      -0.71296        2.85445       -2.36871
  C      -2.73158       -1.52324        1.69396
  H      -3.08621       -2.22448        2.45280
  C      -3.58238       -0.85277        0.81369
  H      -4.67235       -0.90310        0.88750
  C      -3.82407        0.63116       -1.02567
  C       0.12951       -1.94253       -1.00195
  N      -0.38071       -3.04078       -1.17021
  C       0.94469        0.22175        0.89437
  N       1.62356        0.50983        1.90446
  C      -1.73194       -3.50936       -1.05782
  C       1.06377        1.06080        3.11494
  H      -1.98530       -4.12656       -1.92747
  H      -1.83215       -4.13997       -0.16472
  H      -2.44165       -2.67231       -0.97563
  H      -0.04034        1.04059        3.12923
  H       1.43643        0.50598        3.98713
  H       1.39494        2.10228        3.24066
  C      -1.21516        0.28031       -2.88528
  C       3.48346        1.63068       -1.06960
  C      -0.49436       -2.04497        2.32877
  H       4.16193        0.88103       -1.49696
  H       3.78662        2.61806       -1.45234
  H       3.63843        1.62515        0.02297
  H       0.29841       -2.45155        1.68760
  H      -0.00594       -1.40288        3.07339
  H      -0.99143       -2.87577        2.85177
  H      -4.84062        0.76517       -0.62617
  H      -3.38144        1.62256       -1.19025
  H      -3.90844        0.14733       -2.00966
  H      -0.58902        0.09060       -3.77106
  H      -1.70014       -0.66191       -2.60054
  H      -1.99505        0.99873       -3.18596
  C      -1.19499        1.73694        0.89674
  N      -1.29749        2.85850        1.27478
  C      -0.92936        4.12139        1.77581
  H      -0.01041        4.46253        1.28218
  H      -1.72065        4.85763        1.59970
  H      -0.74731        4.06101        2.85622
  C       2.71627       -1.17193       -0.26254
  N       3.67123       -1.62652        0.27099
  C       4.73548       -1.92156        1.13746
  H       4.56894       -1.43989        2.10859
  H       4.82587       -3.00358        1.28645
  H       5.68010       -1.55318        0.71951
 
     60
INT9 : Total energy including ZPVE: -1369.3085 a. u.
Total free energy including ZPVE: -1369.3765 a. u.

  Cr      1.17123       -0.03329       -0.05896
  Cr     -1.06113       -0.25548        0.01642
  N       1.67221        1.45242       -1.35936
  N       0.02756       -0.59450       -1.77058
  N      -1.90036       -0.54218        1.76529
  N      -2.56755       -1.64201       -0.41069
  C       0.97195        1.44079       -2.49431
  H       1.08686        2.25706       -3.21812
  C       0.15908        0.35362       -2.75636
  H      -0.26481        0.16379       -3.74662
  C      -2.88983       -1.43484        1.86005
  H      -3.33355       -1.69145        2.82436
  C      -3.29471       -1.98866        0.64622
  H      -4.16972       -2.63859        0.55155
  C      -3.05440       -2.05434       -1.70777
  C       0.70353       -1.53568        0.98848
  N       0.67745       -2.55099        1.66117
  C      -0.29666        1.37467        0.59027
  N      -0.25324        2.55577        0.98998
  C      -0.21194       -3.63012        1.93953
  C      -1.42451        3.32618        1.33298
  H       0.34717       -4.57250        1.99293
  H      -0.69966       -3.48325        2.91277
  H      -0.99479       -3.72059        1.17317
  H      -2.35879        2.74137        1.27248
  H      -1.33074        3.72506        2.35337
  H      -1.51539        4.19372        0.66318
  C       0.02535       -1.96355       -2.26500
  C       2.54956        2.55544       -1.09209
  C      -1.40590        0.03909        2.99519
  H       3.53913        2.18494       -0.78644
  H       2.67653        3.21024       -1.96930
  H       2.15893        3.16069       -0.25802
  H      -0.31322       -0.06046        3.03742
  H      -1.63288        1.11284        3.03008
  H      -1.84442       -0.44462        3.88118
  H      -4.14547       -2.19728       -1.71683
  H      -2.79950       -1.29117       -2.45306
  H      -2.58900       -2.99678       -2.03348
  H       1.04399       -2.26808       -2.55062
  H      -0.33172       -2.64545       -1.48483
  H      -0.61605       -2.07048       -3.15438
  C      -2.15126        0.99196       -0.91090
  N      -2.72034        1.79907       -1.57941
  C      -2.87486        3.05129       -2.21019
  H      -1.89162        3.51003       -2.38163
  H      -3.38790        2.94146       -3.17184
  H      -3.47280        3.72301       -1.58093
  C       2.06671        0.82521        1.36025
  N       2.54827        1.41795        2.28364
  C       2.47971        2.53791        3.15068
  H       1.75438        3.26938        2.77341
  H       2.17298        2.21681        4.15408
  H       3.46371        3.01225        3.24177
  C       2.73506       -1.06467       -0.59975
  N       3.66244       -1.71178       -0.95265
  C       4.81264       -2.44856       -1.26976
  H       5.57461       -2.32814       -0.49006
  H       4.57477       -3.51527       -1.35872
  H       5.23437       -2.10865       -2.22264

     66
INT10 : Total energy including ZPVE: -1501.9755 a. u.
Total free energy including ZPVE: -1502.0511 a. u.

  Cr      1.36126        0.31692       -0.12510
  Cr     -1.20636       -0.34840        0.17126
  N       1.85196        1.73120       -1.54102
  N       1.65299       -0.77613       -1.80993
  N      -1.47099       -0.23612        2.18809
  N      -2.04186       -2.18705        0.64209
  C       2.07080        1.27031       -2.76486
  H       2.34215        1.94152       -3.58529
  C       1.99217       -0.11798       -2.91169
  H       2.25660       -0.64248       -3.83476
  C      -1.90620       -1.33317        2.78692
  H      -2.07143       -1.37597        3.86715
  C      -2.21972       -2.40349        1.93168
  H      -2.62362       -3.35291        2.30105
  C      -2.50506       -3.16773       -0.30205
  C       0.95157       -1.15135        0.97904
  N       1.04963       -2.11283        1.72630
  C      -0.81642        1.45819       -0.07959
  N      -0.89715        2.69312       -0.15308
  C       0.72444       -3.49095        1.80033
  C      -2.06001        3.48868       -0.43314
  H       1.63729       -4.09998        1.70484
  H       0.26817       -3.73408        2.76889
  H       0.02407       -3.79285        1.00631
  H      -2.82246        3.37514        0.35702
  H      -1.79064        4.55037       -0.48581
  H      -2.52562        3.20928       -1.39106
  C       1.69260       -2.21542       -1.83878
  C       2.01933        3.14382       -1.31893
  C      -1.21775        0.91448        3.01620
  H       2.84549        3.32034       -0.61565
  H       2.23370        3.69069       -2.25054
  H       1.10215        3.54570       -0.86278
  H      -0.14282        0.97198        3.23746
  H      -1.48223        1.82856        2.47058
  H      -1.77197        0.88170        3.96751
  H      -2.92767       -4.06062        0.18635
  H      -3.27491       -2.72576       -0.95146
  H      -1.68354       -3.48247       -0.96358
  H       2.40229       -2.59092       -1.08696
  H       0.70324       -2.62173       -1.57443
  H       1.99020       -2.60832       -2.82476
  C      -2.91545        0.35200       -0.17647
  N      -4.01581        0.74944       -0.41084
  C      -5.10356        1.54719       -0.79401
  H      -5.31628        1.42847       -1.86463
  H      -6.00622        1.27235       -0.23581
  H      -4.89086        2.61044       -0.60340
  C       1.51655        1.65135        1.22835
  N       1.64320        2.53656        2.02676
  C       1.28777        3.85459        2.40665
  H       0.44767        4.21209        1.79569
  H       1.00217        3.88288        3.46522
  H       2.14117        4.53124        2.27363
  C       3.04463       -0.32071        0.35401
  N       4.10643       -0.77486        0.67152
  C       4.91565       -1.66792        1.40712
  H       5.24832       -1.20249        2.34361
  H       4.36287       -2.58467        1.65539
  H       5.80886       -1.94241        0.83420
  C      -1.11881       -0.72171       -1.67007
  N      -1.19934       -0.91603       -2.85330
  C      -0.92380       -1.62226       -4.03834
  H       0.00759       -1.25071       -4.48973
  H      -0.80815       -2.70141       -3.85203
  H      -1.72900       -1.48611       -4.77058
 
     66
INT11 : Total energy including ZPVE: -1501.9812 a. u.
Total free energy including ZPVE: -1502.0587 a. u.

  Cr     -1.97958       -0.06211        0.16106
  Cr      1.96139        0.07410       -0.14121
  N      -3.26892       -1.07694        1.45754
  N      -1.98191       -1.97589       -0.55179
  N       1.95636        1.98815        0.57075
  N       3.25050        1.09525       -1.43841
  C      -3.35665       -2.36980        1.26346
  H      -3.97712       -3.00924        1.90193
  C      -2.65648       -2.87298        0.14181
  H      -2.72349       -3.91833       -0.17400
  C       2.62482        2.88826       -0.12473
  H       2.68225        3.93524        0.18751
  C       3.33181        2.38794       -1.24382
  H       3.95262        3.03039       -1.87906
  C       4.00597        0.48687       -2.49821
  C      -0.64500        0.37328       -0.99494
  N       0.38806        0.52248       -1.68053
  C       0.63751       -0.36414        1.02167
  N      -0.40096       -0.51217        1.70087
  C       0.53476        0.64385       -3.10612
  C      -0.54809       -0.65310        3.12516
  H      -0.42858        0.84506       -3.59533
  H       1.23342        1.45527       -3.34302
  H       0.94964       -0.28845       -3.51835
  H       0.41376       -0.86331        3.61316
  H      -0.96107        0.27438        3.55021
  H      -1.24942       -1.46561        3.35042
  C      -1.36805       -2.40413       -1.78558
  C      -4.01472       -0.46718        2.52369
  C       1.33102        2.41895        1.79819
  H      -4.68305        0.29851        2.10805
  H      -4.61098       -1.19367        3.09890
  H      -3.33462        0.05860        3.20867
  H       0.25379        2.21582        1.76541
  H       1.73976        1.83429        2.63417
  H       1.49325        3.48923        2.00081
  H       4.60469        1.21430       -3.06965
  H       4.67343       -0.27660       -2.07673
  H       3.33261       -0.04192       -3.18754
  H      -1.77745       -1.80988       -2.61517
  H      -0.28879       -2.21111       -1.75899
  H      -1.54130       -3.47145       -1.99485
  C       3.28016       -0.49647        1.06157
  N       4.16244       -0.87520        1.78155
  C       4.68482       -1.37261        2.99152
  H       5.12883       -2.36533        2.84257
  H       5.47345       -0.71292        3.37388
  H       3.90257       -1.45721        3.76011
  C      -2.11052        1.64351        0.89433
  N      -2.23266        2.74662        1.39278
  C      -1.77486        4.07497        1.13368
  H      -1.33898        4.50873        2.04245
  H      -1.01888        4.10056        0.33448
  H      -2.61785        4.71265        0.83979
  C      -3.25649        0.49646       -1.07935
  N      -4.10933        0.87119       -1.84288
  C      -4.46688        1.22625       -3.16378
  H      -4.74744        2.28606       -3.21506
  H      -3.63787        1.05397       -3.86691
  H      -5.33172        0.64146       -3.49981
  C       2.08351       -1.62851       -0.88061
  N       2.19774       -2.73123       -1.38385
  C       1.73288       -4.05531       -1.11101
  H       2.57371       -4.69581       -0.81669
  H       0.98102       -4.06996       -0.30763
  H       1.28981       -4.49398       -2.01390
 
     72
INT12 : Total energy including ZPVE: -1634.6704 a. u.
Total free energy including ZPVE: -1634.7495 a. u.

  Cr     -2.29463        0.10739        0.01931
  Cr      2.12195       -0.41770        0.11069
  N      -4.03894        1.22409        0.41029
  N      -2.80221       -0.37489        1.95219
  N       2.47856       -1.59858       -1.54443
  N       3.29277       -1.93685        0.82485
  C      -4.56465        1.07413        1.59875
  H      -5.46232        1.62035        1.90931
  C      -3.88466        0.17587        2.45833
  H      -4.22507       -0.04299        3.47488
  C       3.17817       -2.69784       -1.34395
  H       3.33887       -3.43420       -2.13827
  C       3.68052       -2.85841       -0.03604
  H       4.35322       -3.67273        0.24998
  C       3.80966       -1.99333        2.16922
  C      -0.81967       -0.90969        0.06078
  N       0.21746       -1.60437        0.14979
  C       1.57074        0.96022       -0.99816
  N       1.37891        1.86743       -1.79736
  C       0.26959       -2.98982        0.55786
  C       2.22162        2.66674       -2.62837
  H      -0.70515       -3.48386        0.43297
  H       1.02034       -3.52204       -0.03879
  H       0.57148       -3.06422        1.61386
  H       3.22288        2.22174       -2.75338
  H       1.77520        2.79703       -3.62363
  H       2.35060        3.67267       -2.20022
  C      -2.07057       -1.31075        2.77277
  C      -4.63282        2.15372       -0.51214
  C       1.82251       -1.42179       -2.81294
  H      -4.91987        1.62663       -1.43137
  H      -5.51500        2.66579       -0.09644
  H      -3.88560        2.90379       -0.80302
  H       0.74558       -1.27582       -2.63996
  H       2.18956       -0.51128       -3.30797
  H       1.96709       -2.27764       -3.49131
  H       4.54103       -2.80487        2.30824
  H       4.28523       -1.03519        2.41434
  H       2.98674       -2.12666        2.88436
  H      -2.16575       -2.31890        2.34571
  H      -1.00265       -1.06094        2.75831
  H      -2.42921       -1.33265        3.81399
  C       3.51917        0.75198        0.31444
  N       4.38428        1.57766        0.56347
  C       5.05501        2.60098       -0.17279
  H       4.46843        3.53276       -0.15684
  H       6.03098        2.81962        0.27453
  H       5.21140        2.32091       -1.22622
  C      -2.00847        0.68328       -1.75575
  N      -1.87411        1.05989       -2.88823
  C      -1.05256        1.30842       -4.01125
  H      -0.98762        2.38761       -4.20195
  H      -0.03489        0.92890       -3.84720
  H      -1.47475        0.83859       -4.90858
  C      -3.26148       -1.36953       -0.77593
  N      -3.84243       -2.27053       -1.28953
  C      -4.36624       -3.41244       -1.90913
  H      -4.57166       -3.21906       -2.96964
  H      -3.66013       -4.25104       -1.84278
  H      -5.30549       -3.71618       -1.43124
  C       1.53314        0.19211        1.77403
  N       1.19598        0.42564        2.91462
  C       0.32339        1.18802        3.73909
  H       0.82185        2.10800        4.07363
  H      -0.60191        1.46033        3.20968
  H       0.05543        0.61799        4.63743
  C      -1.16903        1.63519        0.51424
  N      -0.46613        2.55072        0.78271
  C       0.65176        3.37918        0.98541
  H       1.55772        2.75845        1.05005
  H       0.75979        4.07922        0.14848
  H       0.53834        3.95833        1.90979

     42
INT13 : Total energy including ZPVE: -971.2121 a. u.
Total free energy including ZPVE: -971.2669 a. u.

  Cr     -0.43337       -0.78767        0.16487
  Cr      0.23672        0.97163        0.55294
  N      -1.65433        0.46988        1.38584
  N      -0.80435        2.33125       -0.30493
  N      -1.91228       -1.31197       -1.10257
  N       0.57580       -2.01100       -0.97582
  C      -2.59223        1.30597        0.81408
  H      -3.64245        1.22729        1.10621
  C      -2.15419        2.21840       -0.10340
  H      -2.84208        2.85243       -0.66808
  C      -1.59724       -2.50319       -1.61150
  H      -2.35187       -3.12309       -2.10579
  C      -0.25139       -2.88930       -1.55115
  H       0.11467       -3.81874       -1.99289
  C       1.99562       -2.25627       -1.04052
  C      -0.38888        3.30563       -1.28848
  C      -2.03192       -0.06942        2.68216
  C      -3.25232       -0.83192       -1.32627
  H      -1.27152       -0.77732        3.02905
  H      -2.13516        0.72038        3.44316
  H      -2.99537       -0.60402        2.62887
  H      -3.23287        0.16067       -1.79230
  H      -3.82331       -1.51332       -1.97477
  H      -3.79126       -0.72205       -0.37474
  H       2.53619       -1.30264       -1.05782
  H       2.33606       -2.80487       -0.14903
  H       2.26385       -2.83849       -1.93326
  H      -0.45425        2.90419       -2.31311
  H      -1.01310        4.21213       -1.24669
  H       0.65230        3.59519       -1.11114
  C       1.85182        1.22112       -0.34196
  C       1.02106       -0.91175        1.41396
  N       1.92945       -1.27212        2.14814
  N       2.94546        1.31804       -0.87314
  C       3.24560       -0.77742        2.42708
  C       3.39194        1.72744       -2.17493
  H       3.99169       -1.50334        2.08051
  H       3.42330        0.18303        1.92104
  H       3.38280       -0.65581        3.50759
  H       2.57228        2.11034       -2.79908
  H       4.15893        2.50357       -2.07570
  H       3.85537        0.87509       -2.68655

     42
INT14 : Total energy including ZPVE: -971.2168 a. u.
Total free energy including ZPVE: -971.2741 a. u.

  Cr     -0.61351       -0.62621        0.02236
  Cr      0.58313        0.79772       -0.24464
  N       2.52336        0.73058       -0.06442
  N       0.62265        2.03068        1.21495
  N      -0.33972       -1.52012        1.70375
  N      -2.49275       -0.56145        0.50820
  C       2.79798        1.98459        0.35046
  H       3.77781        2.43694        0.16617
  C       1.78657        2.68318        1.01831
  H       1.92735        3.71654        1.34852
  C      -1.46816       -2.25776        1.77810
  H      -1.48052       -3.23414        2.27373
  C      -2.61117       -1.74247        1.16374
  H      -3.56639       -2.27638        1.20160
  C      -3.69367        0.19281        0.25449
  C      -0.40178        2.59033        2.05683
  C       3.60038       -0.12541       -0.48215
  C       0.83467       -1.91667        2.43222
  H       3.43096       -0.48427       -1.50691
  H       4.57098        0.39094       -0.44339
  H       3.66060       -1.01454        0.16370
  H       0.59032       -2.20021        3.46642
  H       1.34599       -2.77155        1.95679
  H       1.54041       -1.07886        2.45657
  H      -3.44640        1.10412       -0.29687
  H      -4.42901       -0.38369       -0.33173
  H      -4.18167        0.48857        1.19556
  H       0.02379        3.03783        2.96651
  H      -0.97884        3.36543        1.52860
  H      -1.09816        1.79559        2.34682
  C      -0.89681        1.32667       -1.32885
  C       0.65290       -1.41835       -1.14776
  N       1.40357       -1.97763       -1.93281
  N      -1.77685        1.76260       -2.04299
  C       2.20048       -3.16818       -1.88949
  C      -2.65583        1.29395       -3.06550
  H       1.95572       -3.80655       -2.74594
  H       3.26309       -2.90684       -1.97285
  H       2.05045       -3.74087       -0.96292
  H      -3.68833        1.58130       -2.83466
  H      -2.39109        1.75564       -4.02390
  H      -2.60307        0.19998       -3.16610

     42
INT15 : Total electronic energy: -971.5520 a. u.
Total energy including ZPVE: -971.2139 a. u.
Total free energy including ZPVE: -971.2702 a. u.

  Cr     -0.66326       -0.71723        0.03334
  Cr      0.48097        0.71858       -0.58987
  N       2.29102        1.23950       -0.13070
  N      -0.09881        2.43870       -0.01996
  N      -0.81466       -0.49180        1.95024
  N      -2.60689       -0.35760        0.12096
  C       2.20912        2.54905       -0.48332
  H       3.09312        3.08000       -0.85322
  C       0.96509        3.17327       -0.43974
  H       0.83841        4.19889       -0.80018
  C      -2.08625       -0.64828        2.36328
  H      -2.32402       -0.77727        3.42128
  C      -3.05782       -0.56332        1.36712
  H      -4.12845       -0.59378        1.58810
  C      -3.54448        0.10442       -0.87511
  C      -1.36756        3.08242        0.19633
  C       3.58198        0.67397        0.14078
  C       0.22637       -0.28252        2.92659
  H       3.67291       -0.31569       -0.32416
  H       4.39634        1.30996       -0.24106
  H       3.74232        0.54492        1.22434
  H      -0.17596        0.11837        3.86772
  H       0.76177       -1.21866        3.15087
  H       0.95949        0.43128        2.52862
  H      -3.07450        0.06498       -1.86084
  H      -4.45134       -0.52030       -0.89492
  H      -3.86162        1.14079       -0.67698
  H      -1.24520        4.02667        0.74709
  H      -1.87854        3.30584       -0.75414
  H      -2.01729        2.42075        0.77972
  C      -0.29221       -0.24603       -1.97168
  C       1.01331       -1.64634        0.24864
  N       2.02507       -2.23943        0.45540
  N      -1.02161       -1.22759       -2.28033
  C       3.23153       -2.89744        0.72016
  C      -0.51933       -2.48329       -2.81217
  H       3.75903       -3.13445       -0.21287
  H       3.88737       -2.26625        1.33482
  H       3.05137       -3.83487        1.26166
  H      -1.13975       -3.30720       -2.44490
  H      -0.59768       -2.47006       -3.90656
  H       0.52984       -2.66426       -2.53229

     42
INT16 : Total energy including ZPVE: -971.2411 a. u.
Total free energy including ZPVE: -971.2973 a. u.

  Cr     -1.17453       -0.38293       -0.06525
  Cr      1.56678       -0.11206        0.14363
  N       2.93277        1.11335        0.72921
  N       2.68682       -0.62128       -1.39568
  N      -1.84624        0.78926       -1.48058
  N      -3.11554       -0.36617        0.37731
  C       3.75601        0.05313        0.64537
  H       4.44330       -0.20358        1.46353
  C       3.58767       -0.86479       -0.41685
  H       4.09394       -1.83626       -0.34368
  C      -3.17074        1.01703       -1.47196
  H      -3.64110        1.64758       -2.22790
  C      -3.86245        0.39219       -0.44218
  H      -4.93973        0.49093       -0.29140
  C      -3.76691       -1.06757        1.45470
  C       2.52123       -1.64998       -2.39287
  C       3.17290        2.17739        1.66038
  C      -1.02693        1.41941       -2.48747
  H       2.22524        2.68014        1.87452
  H       3.62011        1.81346        2.60090
  H       3.86079        2.91801        1.22818
  H      -1.58271        1.59384       -3.42030
  H      -0.63266        2.38107       -2.12574
  H      -0.15628        0.78972       -2.71393
  H      -3.15536       -1.02077        2.36589
  H      -4.75454       -0.64146        1.68706
  H      -3.90732       -2.13243        1.21229
  H       3.28148       -1.54872       -3.18092
  H       2.59342       -2.67022       -1.97668
  H       1.53883       -1.54432       -2.86556
  C       0.40801       -1.57852        0.42080
  C       0.11054        1.18387        0.44891
  N      -0.08878        2.37037        0.77852
  N      -0.65718       -2.20486        0.69105
  C      -1.39228        2.94781        1.02815
  C      -0.91926       -3.44286        1.38053
  H      -1.38525        3.45706        1.99971
  H      -1.59805        3.71185        0.26664
  H      -2.20224        2.20044        1.01014
  H      -1.37374       -3.23489        2.35740
  H      -1.63357       -4.04169        0.80459
  H       0.00182       -4.01722        1.53061

     42
INT17 : Total energy including ZPVE: -971.2500 a. u.
Total free energy including ZPVE: -971.3072 a. u.

  Cr     -1.26535       -0.38979       -0.08184
  Cr      1.48349       -0.22655        0.18963
  N       2.98268        0.98662        0.81172
  N       3.05109       -0.98890       -0.78902
  N      -1.86981        0.80951       -1.50526
  N      -3.21507       -0.27801        0.33976
  C       4.17421        0.71984        0.27713
  H       5.05855        1.30478        0.54298
  C       4.20459       -0.33681       -0.63822
  H       5.09490       -0.61574       -1.20633
  C      -3.18848        1.07248       -1.53468
  H      -3.62392        1.69920       -2.31445
  C      -3.92112        0.48478       -0.51163
  H      -4.99885        0.61555       -0.39011
  C      -3.91384       -0.95725        1.40126
  C       2.95988       -2.03964       -1.77219
  C       2.88722        2.02813        1.80465
  C      -1.00978        1.37436       -2.51581
  H       2.48279        1.62156        2.74264
  H       3.86621        2.48151        2.02042
  H       2.18549        2.80361        1.47223
  H      -1.53100        1.51213       -3.47462
  H      -0.60413        2.34475       -2.19131
  H      -0.14711        0.71336       -2.68306
  H      -3.31221       -0.94838        2.32002
  H      -4.88364       -0.48748        1.62548
  H      -4.10101       -2.01245        1.14710
  H       2.05752       -1.90226       -2.38453
  H       3.83233       -2.05900       -2.44285
  H       2.86658       -3.02083       -1.28697
  C       0.25673       -1.66696        0.32352
  C       0.12020        1.18647        0.42657
  N      -0.12111        2.38265        0.67296
  N      -0.85144       -2.23878        0.57186
  C      -1.42920        2.96117        0.88659
  C      -1.17328       -3.48544        1.22081
  H      -1.41659        3.55642        1.80762
  H      -1.65595        3.64912        0.06126
  H      -2.22654        2.20292        0.94432
  H      -1.61054       -3.28873        2.20798
  H      -1.92277       -4.02441        0.63032
  H      -0.28270       -4.11201        1.34273

     42
INT18 : Total energy including ZPVE: -971.2503 a. u.
Total free energy including ZPVE: -971.3084 a. u.

  Cr      1.27941        0.07411        0.45602
  Cr     -1.43032        0.47438       -0.00544
  N      -2.53636       -1.14004       -0.45057
  N      -1.02478        0.28408       -1.96491
  N       1.78487       -1.83669        0.17312
  N       3.23922        0.26223        0.07889
  C      -2.45869       -1.52598       -1.72962
  H      -3.01700       -2.39289       -2.09219
  C      -1.62127       -0.76832       -2.54642
  H      -1.43787       -1.00960       -3.59570
  C       3.09209       -2.04861       -0.00527
  H       3.49289       -3.05611       -0.14142
  C       3.88841       -0.90185       -0.03674
  H       4.97384       -0.93257       -0.16089
  C       3.99736        1.48745        0.01739
  C      -0.30762       -0.20613        1.55998
  N      -1.46057        0.03805        2.01730
  C       0.36855        1.79522        0.24120
  N      -0.70859        2.41799        0.07690
  C      -1.92508        0.20300        3.37434
  C      -0.99221        3.81558       -0.14969
  H      -2.83674       -0.38680        3.53263
  H      -1.16312       -0.11243        4.09724
  H      -2.17472        1.25541        3.55846
  H      -1.46315        3.93537       -1.13304
  H      -1.70180        4.17526        0.60350
  H      -0.07784        4.41920       -0.10799
  C      -0.03355        1.00113       -2.73304
  C      -3.31777       -1.92576        0.47000
  C       0.87497       -2.95445        0.11004
  H      -2.67205       -2.36510        1.24459
  H      -4.05555       -1.29901        0.99003
  H      -3.85458       -2.74070       -0.03819
  H      -0.02887       -2.66555       -0.44396
  H       1.32736       -3.82717       -0.38508
  H       0.55155       -3.25618        1.11678
  H       5.08074        1.30207       -0.04019
  H       3.70011        2.07982       -0.85989
  H       3.79725        2.10748        0.90089
  H      -0.13513        0.80327       -3.81016
  H      -0.11984        2.08178       -2.56667
  H       0.98867        0.71378       -2.43047

     42
INT19 : Total energy including ZPVE: -971.2494 a. u.
Total free energy including ZPVE: -971.3072 a. u.

  Cr      2.34939       -0.27866       -1.07162
  Cr     -1.96085        0.21267       -0.15139
  N      -3.53340       -0.97498        0.33841
  N      -3.43837        1.59613       -0.00122
  N       4.02615       -1.43776       -1.02527
  N       3.17419        0.47498        0.50761
  C      -4.68543       -0.30634        0.48851
  H      -5.61693       -0.83426        0.70886
  C      -4.62857        1.07517        0.33017
  H      -5.50084        1.71871        0.47084
  C       4.87438       -0.99901       -0.08763
  H       5.87624       -1.42564        0.01212
  C       4.41024        0.01422        0.75255
  H       4.99552        0.41206        1.58328
  C       2.57760        1.43483        1.40603
  C       0.64079       -0.65439       -0.42327
  N      -0.41849       -1.15448        0.17657
  C       0.65160        0.61909       -1.06817
  N      -0.46160        1.33527       -1.05969
  C      -0.29754       -2.38792        0.92823
  C      -0.43477        2.65017       -1.66756
  H      -0.84714       -2.30914        1.87549
  H      -0.72348       -3.23937        0.37668
  H       0.75361       -2.61623        1.15076
  H      -0.56911        3.43921       -0.91231
  H       0.51938        2.82677       -2.18305
  H      -1.25169        2.76118       -2.39501
  C      -3.34851        3.02900       -0.12643
  C      -3.57283       -2.41129        0.45175
  C       4.46451       -2.50389       -1.89344
  H      -2.96435       -2.87517       -0.33571
  H      -3.16410       -2.75266        1.41517
  H      -4.59784       -2.80268        0.36515
  H       4.44974       -2.19077       -2.94757
  H       5.48693       -2.83581       -1.65948
  H       3.79776       -3.37294       -1.80612
  H       3.25553        1.68639        2.23430
  H       2.31559        2.35628        0.87031
  H       1.64635        1.02929        1.82278
  H      -4.26125        3.52942        0.23080
  H      -2.50068        3.41697        0.45493
  H      -3.18443        3.33157       -1.17112

     42
INT20 : Total energy including ZPVE: -971.2565 a. u.
Total free energy including ZPVE: -971.3140 a. u.

  Cr      1.38331       -0.10278       -0.23749
  Cr     -1.38331        0.10271       -0.23753
  N       1.64129       -1.20432        1.38172
  N       3.37161       -0.03409       -0.06946
  N      -3.37161        0.03402       -0.06946
  N      -1.64130        1.20475        1.38134
  C       2.92061       -1.48327        1.67703
  H       3.18034       -2.15280        2.49899
  C       3.86347       -0.84941        0.87537
  H       4.94101       -0.98119        1.00091
  C      -3.86347        0.84963        0.87511
  H      -4.94102        0.98144        1.00062
  C      -2.92063        1.48377        1.67657
  H      -3.18036        2.15357        2.49831
  C      -0.59427        1.77966        2.18911
  C       4.30260        0.68024       -0.90698
  C       0.59426       -1.77895        2.18969
  C      -4.30259       -0.68061       -0.90673
  H       0.26009       -2.74607        1.78515
  H       0.91532       -1.93152        3.23127
  H      -0.28714       -1.11803        2.19095
  H      -4.01302       -0.59478       -1.96272
  H      -4.31345       -1.75303       -0.66088
  H      -5.33004       -0.29918       -0.80409
  H       0.28716        1.11878        2.19053
  H      -0.26016        2.74667        1.78428
  H      -0.91531        1.93252        3.23066
  H       4.31346        1.75275       -0.66151
  H       5.33005        0.29884       -0.80420
  H       4.01303        0.59403       -1.96295
  C      -0.02702        1.26319       -0.95063
  N       1.14804        1.64111       -1.23421
  C       1.63105        2.70359       -2.08511
  H       2.38428        3.29058       -1.54722
  H       2.11343        2.27972       -2.97453
  H       0.81221        3.36044       -2.39929
  C       0.02702       -1.26347       -0.95027
  N      -1.14803       -1.64144       -1.23380
  C      -1.63102       -2.70414       -2.08445
  H      -0.81217       -3.36105       -2.39846
  H      -2.38425       -3.29101       -1.54641
  H      -2.11341       -2.28049       -2.97397
 
     42
INT21 : Total energy including ZPVE: -971.2638 a. u.
Total free energy including ZPVE: -971.3221 a. u.

  Cr     -1.98223       -0.12917       -0.02033
  Cr      1.95109        0.15959       -0.08730
  N      -3.74908       -1.00973        0.36194
  N      -3.25285        1.43160       -0.28434
  N       3.68988        0.88345        0.58692
  N       3.20056       -1.33870       -0.50164
  C      -4.80957       -0.19701        0.27138
  H      -5.81945       -0.56685        0.46466
  C      -4.54117        1.12183       -0.08525
  H      -5.32545        1.87209       -0.21116
  C       4.75837        0.09291        0.41150
  H       5.75184        0.39656        0.74885
  C       4.49305       -1.11921       -0.21118
  H       5.26125       -1.85582       -0.45470
  C       2.86193       -2.58166       -1.15281
  C      -0.02072        0.67855       -0.20833
  N       0.85303        1.67481       -0.30211
  C       0.31630       -0.75242       -0.04470
  N      -0.68868       -1.61428        0.08543
  C       0.52474        3.07122       -0.30928
  C      -0.41756       -3.00427        0.33040
  H      -0.06197        3.35130        0.57784
  H       1.45202        3.65178       -0.31470
  H      -0.05759        3.33985       -1.20116
  H      -1.31609       -3.49311        0.72084
  H      -0.12586       -3.52847       -0.59312
  H       0.39607       -3.13396        1.05925
  C      -2.93995        2.78160       -0.67757
  C      -3.96416       -2.38765        0.72381
  C       3.87018        2.15308        1.24587
  H      -3.41108       -2.64329        1.63924
  H      -5.02820       -2.60543        0.89927
  H      -3.60549       -3.06075       -0.06829
  H       3.00437        2.37880        1.88176
  H       4.77087        2.16859        1.87802
  H       3.95737        2.97404        0.51638
  H       2.50625       -3.32630       -0.42421
  H       2.05016       -2.42359       -1.87299
  H       3.72044       -3.01585       -1.68785
  H      -3.84463        3.37124       -0.88981
  H      -2.37335        3.30218        0.10859
  H      -2.31269        2.78492       -1.58012

     48
INT22 : Total energy including ZPVE: -1103.9529 a. u.
Total free energy including ZPVE: -1104.0165 a. u.

  Cr      2.64268        0.04903       -1.03620
  Cr     -1.72082        0.25471       -0.33803
  N      -3.29507       -1.00817       -0.17263
  N      -3.20267        1.56609        0.09294
  N       4.16043       -1.21706       -0.52365
  N       3.21425        0.81268        0.73358
  C      -4.45453       -0.39312        0.10670
  H      -5.38628       -0.95949        0.18364
  C      -4.39960        0.98620        0.27309
  H      -5.27433        1.58209        0.54572
  C       4.83785       -0.83841        0.55947
  H       5.72267       -1.38189        0.90212
  C       4.32146        0.27243        1.24092
  H       4.77023        0.66294        2.15842
  C       2.57488        1.89112        1.44791
  C       0.89830       -0.49740       -0.67634
  N      -0.17002       -1.15419       -0.29369
  C       0.90506        0.88710       -1.03847
  N      -0.21731        1.57138       -0.94936
  C      -0.03718       -2.53328        0.13324
  C      -0.19131        2.98402       -1.27181
  H      -0.59126       -2.70040        1.06658
  H      -0.44745       -3.22643       -0.61651
  H       1.01720       -2.79482        0.30172
  H      -0.34972        3.59952       -0.37299
  H       0.77253        3.26825       -1.71724
  H      -0.99404        3.23552       -1.97931
  C      -3.10792        2.98675        0.31371
  C      -3.32402       -2.43231       -0.38742
  C       4.58778       -2.40132       -1.22511
  H      -2.71312       -2.70201       -1.25931
  H      -2.90971       -2.97924        0.47341
  H      -4.34639       -2.80259       -0.55957
  H       5.10414       -2.14454       -2.16233
  H       5.26558       -3.02398       -0.62137
  H       3.71254       -3.00662       -1.49770
  H       3.11269        2.14903        2.37300
  H       2.50967        2.78815        0.81777
  H       1.54420        1.61213        1.70624
  H      -4.02565        3.39401        0.76475
  H      -2.26946        3.22027        0.98501
  H      -2.92409        3.52890       -0.62573
  C       2.58915       -0.40128       -2.97329
  N       2.57288       -0.63648       -4.13327
  C       2.38027       -0.85636       -5.50627
  H       3.24709       -1.36458       -5.94378
  H       1.49049       -1.47506       -5.66926
  H       2.23826        0.09984       -6.02247
 
     48
INT23 : Total energy including ZPVE: -1103.9393 a. u.
Total free energy including ZPVE: -1103.9991 a. u.

  Cr      2.95785        0.34835       -0.30540
  Cr     -1.67515        0.22853       -0.65319
  N      -3.06804       -1.07962        0.02364
  N      -3.38232        1.26274       -1.06561
  N       4.03465       -1.21203       -0.71694
  N       3.65702       -0.07798        1.60124
  C      -4.32799       -0.66163       -0.15521
  H      -5.17474       -1.29557        0.11974
  C      -4.49454        0.60280       -0.71624
  H      -5.48018        1.05268       -0.86044
  C       4.71819       -1.70982        0.31983
  H       5.38560       -2.56264        0.18324
  C       4.52817       -1.08875        1.55890
  H       5.06286       -1.41410        2.45608
  C       3.43186        0.57713        2.86625
  C       1.09803       -0.17582       -0.45455
  N       0.02035       -0.62435        0.16425
  C       0.92855        0.66518       -1.61253
  N      -0.27430        1.23425       -1.78613
  C       0.18834       -1.37249        1.39275
  C      -0.40600        2.28847       -2.76875
  H      -0.48270       -0.98374        2.17181
  H      -0.06691       -2.43163        1.24687
  H       1.22623       -1.32075        1.75221
  H      -0.96842        3.12882       -2.34374
  H       0.57189        2.66321       -3.09649
  H      -0.95614        1.94694       -3.65892
  C      -3.53992        2.59253       -1.59992
  C      -2.86850       -2.39974        0.56878
  C       4.09926       -1.85442       -2.00790
  H      -2.07331       -2.92300        0.02210
  H      -2.55904       -2.35630        1.62398
  H      -3.78217       -3.00998        0.51178
  H       4.24571       -1.10319       -2.79374
  H       4.91098       -2.59467       -2.04459
  H       3.14926       -2.36365       -2.22232
  H       3.97368        0.09152        3.69177
  H       3.75078        1.62905        2.83072
  H       2.36059        0.57562        3.11451
  H      -4.56555        2.96880       -1.46915
  H      -2.85821        3.29399       -1.09919
  H      -3.30354        2.62452       -2.67366
  C       2.27521        0.82882       -2.16778
  N       2.75500        0.97293       -3.35221
  C       1.87018        0.89183       -4.49771
  H       1.77369        1.87432       -4.98449
  H       2.31746        0.22171       -5.24458
  H       0.85668        0.52231       -4.26222

     48
INT24 : Total energy including ZPVE: -1103.9596 a. u.
Total free energy including ZPVE: -1104.0181 a. u.

  Cr      2.62970        0.42075       -0.65144
  Cr     -1.79343        0.11470       -0.60713
  N      -3.24144       -0.69619        0.52921
  N      -3.12162       -0.38825       -2.03009
  N       2.40821       -1.46590       -1.09490
  N       4.24755       -0.33075        0.16625
  C      -4.30961       -1.11455       -0.17084
  H      -5.18532       -1.53105        0.33286
  C      -4.23369       -0.97190       -1.55137
  H      -5.01780       -1.32387       -2.22607
  C       3.42621       -2.27148       -0.75245
  H       3.42664       -3.32882       -1.01973
  C       4.43773       -1.64469       -0.03650
  H       5.32349       -2.15620        0.34399
  C       5.22336        0.40880        0.92924
  C       0.88719        0.46386        0.11371
  N      -0.16066       -0.06125        0.69664
  C       0.69357        1.34557       -1.01045
  N      -0.51280        1.32975       -1.63095
  C       0.05307       -1.08851        1.69990
  C      -0.61505        2.08185       -2.85335
  H      -0.25931       -0.73620        2.69282
  H      -0.55564       -1.97337        1.46622
  H       1.10928       -1.38936        1.74917
  H      -1.66806        2.27126       -3.08943
  H      -0.09471        3.05250       -2.75681
  H      -0.16590        1.56299       -3.71896
  C      -2.98219       -0.26576       -3.45980
  C      -3.29093       -0.80215        1.96679
  C       1.26418       -2.01431       -1.78462
  H      -2.85037       -1.74829        2.32058
  H      -2.71539        0.01131        2.42551
  H      -4.32131       -0.75087        2.35025
  H       0.87660       -1.29047       -2.51457
  H       1.51045       -2.94613       -2.31345
  H       0.44302       -2.22172       -1.07931
  H       5.73817       -0.22505        1.66614
  H       5.98775        0.86002        0.27768
  H       4.73079        1.22723        1.46985
  H      -3.54613       -1.04327       -3.99743
  H      -3.33550        0.71297       -3.82240
  H      -1.92588       -0.35116       -3.74621
  C       1.76328        2.27259       -1.21077
  N       3.05885        2.20528       -1.24626
  C       3.94727        3.34755       -1.29770
  H       4.25618        3.63037       -0.28330
  H       4.84461        3.07895       -1.86372
  H       3.45594        4.20438       -1.76996
 
     54
INT25 : Total energy including ZPVE: -1236.6381 a. u.
Total free energy including ZPVE: -1236.7013 a. u.

  Cr     -2.18024        0.13774        0.09078
  Cr      2.36302       -0.28968       -0.30432
  N       3.69936       -1.77031       -0.01128
  N       4.04215        0.79524       -0.00222
  N      -2.84034       -0.84790        1.60645
  N      -3.17951       -1.30339       -0.83778
  C       4.95110       -1.33506        0.20273
  H       5.77609       -2.04014        0.33190
  C       5.13095        0.04323        0.23203
  H       6.09795        0.50612        0.44436
  C      -3.66725       -1.88577        1.33056
  H      -4.14546       -2.44686        2.13339
  C      -3.82927       -2.14550       -0.01600
  H      -4.40875       -2.98276       -0.41039
  C      -3.03732       -1.68118       -2.22276
  C      -0.43007       -0.52446       -0.24778
  N       0.58128       -1.32429        0.00078
  C      -0.19077        0.68832       -1.00048
  N       1.07794        1.12967       -1.05108
  C       0.33957       -2.48487        0.83829
  C       1.29512        2.41327       -1.66941
  H       0.53552       -3.41191        0.28134
  H       1.01456       -2.48201        1.70663
  H      -0.69942       -2.50539        1.19487
  H       2.32456        2.48384       -2.03747
  H       0.59113        2.55548       -2.50814
  H       1.13094        3.25047       -0.96938
  C       4.19579        2.22712        0.05320
  C       3.47888       -3.19325       -0.08453
  C      -2.54418       -0.57407        2.99538
  H       3.07975       -3.58949        0.86246
  H       2.74010       -3.42265       -0.86311
  H       4.40368       -3.74300       -0.31645
  H      -1.46145       -0.44808        3.13257
  H      -3.03102        0.34979        3.33941
  H      -2.87549       -1.39669        3.64532
  H      -3.89925       -2.26720       -2.57690
  H      -2.93732       -0.79380       -2.85949
  H      -2.12958       -2.28705       -2.37314
  H       5.04145        2.52774        0.69094
  H       4.36395        2.65987       -0.94614
  H       3.28511        2.69258        0.45253
  C      -1.27825        1.25301       -1.77736
  N      -2.51175        1.38953       -1.41447
  C      -3.57073        1.76728       -2.32099
  H      -3.18334        1.95956       -3.32951
  H      -4.31925        0.96530       -2.35191
  H      -4.06996        2.66769       -1.94357
  C      -1.51145        1.68710        1.25354
  N      -1.02993        2.56049        1.88490
  C      -0.33763        3.56683        2.57834
  H      -0.26448        3.30796        3.63994
  H       0.67493        3.67835        2.17188
  H      -0.86317        4.52369        2.48739

     54
INT26 : Total energy including ZPVE: -1236.6515 a. u.
Total free energy including ZPVE: -1236.7150 a. u.

  Cr      2.32652       -0.06089        0.13232
  Cr     -2.39215       -0.18453        0.08981
  N      -3.67078       -1.74321        0.07739
  N      -4.11815        0.77104       -0.37541
  N       2.54322       -0.51846       -1.80003
  N       3.21394       -1.83767        0.28351
  C      -4.93648       -1.40011       -0.19875
  H      -5.73374       -2.14726       -0.20018
  C      -5.17148       -0.05348       -0.46584
  H      -6.15665        0.32525       -0.74892
  C       3.24447       -1.63229       -2.02489
  H       3.49045       -1.95337       -3.03960
  C       3.61768       -2.34923       -0.88431
  H       4.18796       -3.28036       -0.92414
  C       3.45412       -2.57651        1.49704
  C       0.40956       -0.42917        0.41967
  N      -0.58428       -1.21035        0.05902
  C       0.08104        0.93339        0.79151
  N      -1.12669        1.40796        0.55334
  C      -0.26512       -2.46486       -0.59583
  C      -1.34655        2.82801        0.71513
  H      -0.47075       -3.31450        0.07117
  H      -0.89125       -2.59550       -1.48891
  H       0.79275       -2.49885       -0.88973
  H      -2.32590        3.00589        1.17403
  H      -0.56956        3.28699        1.34416
  H      -1.33807        3.34316       -0.25660
  C      -4.32853        2.16310       -0.68770
  C      -3.39245       -3.12335        0.39110
  C       2.02742        0.22994       -2.91988
  H      -2.95030       -3.64951       -0.46872
  H      -2.66770       -3.18717        1.21282
  H      -4.30017       -3.66836        0.68948
  H       0.92654        0.22184       -2.89761
  H       2.34310        1.27875       -2.85175
  H       2.35582       -0.18927       -3.88213
  H       4.04754       -3.48503        1.31657
  H       3.98644       -1.95894        2.23261
  H       2.49784       -2.87525        1.95300
  H      -5.25584        2.32145       -1.25782
  H      -4.38809        2.77740        0.22400
  H      -3.49333        2.55291       -1.28397
  C       1.38931        1.59056        1.06854
  N       2.20888        0.82862        1.89697
  C       1.66508        0.35473        3.15044
  H       0.57639        0.18403        3.13562
  H       2.15205       -0.58733        3.42734
  H       1.87900        1.08201        3.94891
  C       2.09898        2.02934       -0.09300
  N       2.30144        2.95300       -0.91487
  C       1.84081        4.29464       -0.60986
  H       1.11564        4.61218       -1.37051
  H       1.37668        4.37559        0.38768
  H       2.68798        4.98846       -0.66749

     54
INT27 : Total energy including ZPVE: -1236.6519 a. u.
Total free energy including ZPVE: -1236.7169 a. u.

  Cr     -2.34170       -0.32579        0.09971
  Cr      2.35327       -0.20088       -0.15376
  N       3.71134       -1.64729       -0.54955
  N       4.05034        0.70478        0.50067
  N      -2.34074       -1.22099        1.89798
  N      -3.18058       -2.00759       -0.35934
  C       4.96703       -1.30928       -0.22154
  H       5.80092       -1.98652       -0.42371
  C       5.14490       -0.06083        0.36847
  H       6.11823        0.28333        0.72744
  C      -2.94982       -2.41345        1.90502
  H      -3.05469       -2.99563        2.82349
  C      -3.40383       -2.85155        0.66452
  H      -3.89830       -3.80960        0.49913
  C      -3.50331       -2.40917       -1.70613
  C      -0.46347       -0.46174       -0.32660
  N       0.60698       -1.24760       -0.25667
  C      -0.21632        0.95198       -0.42296
  N       1.03382        1.38775       -0.24895
  C       0.38564       -2.65458        0.00801
  C       1.31010        2.80130       -0.34850
  H       0.43297       -3.24871       -0.91884
  H       1.16360       -3.04021        0.68038
  H      -0.59737       -2.82261        0.47009
  H       2.35146        2.94908       -0.65516
  H       0.66206        3.29797       -1.08897
  H       1.17310        3.32353        0.61310
  C       4.20568        1.97550        1.16497
  C       3.50081       -2.91895       -1.19626
  C      -1.72701       -0.73612        3.10801
  H       3.13376       -3.67705       -0.48696
  H       2.74161       -2.82512       -1.98329
  H       4.42367       -3.30640       -1.65381
  H      -0.63005       -0.77778        3.02167
  H      -1.99602        0.31423        3.28617
  H      -2.02477       -1.31997        3.99182
  H      -3.88273       -3.44024       -1.74089
  H      -4.26417       -1.74840       -2.14396
  H      -2.60909       -2.34829       -2.34307
  H       5.05272        1.97382        1.86786
  H       4.37400        2.79512        0.44737
  H       3.29764        2.22268        1.72919
  C      -1.47363        1.71989       -0.54573
  N      -2.58549        1.06649       -1.17901
  C      -2.54165        1.08707       -2.62216
  H      -1.57073        0.73928       -3.02180
  H      -3.32690        0.42851       -3.01289
  H      -2.72589        2.09602       -3.02638
  C      -1.67865        2.92222        0.02584
  N      -1.92663        3.94444        0.63780
  C      -1.72016        5.30667        0.18755
  H      -1.03306        5.80115        0.88236
  H      -1.31581        5.36895       -0.83125
  H      -2.67516        5.83912        0.23261

     54
INT28 : Total energy including ZPVE: -1236.6679 a. u.
Total free energy including ZPVE: -1236.7329 a. u.

  Cr     -2.47186       -0.38552        0.03027
  Cr      2.33514       -0.32344        0.05198
  N       3.48462       -1.88460       -0.54893
  N       4.17635        0.34601        0.59870
  N      -3.00198       -1.74915        1.39513
  N      -2.71626       -1.99817       -1.12589
  C       4.79525       -1.69662       -0.33155
  H       5.53099       -2.43164       -0.66864
  C       5.16195       -0.52090        0.31797
  H       6.19505       -0.31313        0.60872
  C      -3.42301       -2.90993        0.87922
  H      -3.85146       -3.68994        1.51293
  C      -3.25987       -3.04853       -0.50263
  H      -3.54090       -3.95107       -1.05050
  C      -2.41320       -2.08237       -2.53207
  C      -0.53000       -0.22750        0.07731
  N       0.48082       -1.11054        0.09104
  C      -0.10219        1.15435        0.02116
  N       1.21094        1.38330        0.02301
  C       0.17640       -2.51694        0.24092
  C       1.71344        2.72357       -0.16115
  H       0.01287       -3.00854       -0.73240
  H       1.01955       -3.02625        0.72500
  H      -0.72722       -2.67479        0.84440
  H       2.79120        2.68284       -0.34938
  H       1.24046        3.22468       -1.02178
  H       1.54645        3.35903        0.72235
  C       4.52436        1.52811        1.34961
  C       3.08772       -3.06460       -1.27672
  C      -3.02186       -1.55489        2.82310
  H       2.80498       -3.88609       -0.59937
  H       2.20960       -2.84689       -1.89797
  H       3.88913       -3.43558       -1.93398
  H      -1.99525       -1.46838        3.20786
  H      -3.54291       -0.62420        3.08509
  H      -3.51895       -2.38539        3.34576
  H      -2.71529       -3.04892       -2.96170
  H      -2.91998       -1.28473       -3.09228
  H      -1.33335       -1.95221       -2.69394
  H       5.35250        1.34624        2.05157
  H       4.82685        2.35937        0.69136
  H       3.65936        1.87361        1.92903
  C      -1.18536        2.12749       -0.04473
  N      -2.45268        1.51315       -0.09804
  C      -3.58552        2.39954       -0.17730
  H      -3.54654        3.04046       -1.07650
  H      -4.51242        1.81372       -0.22531
  H      -3.65461        3.07024        0.69510
  C      -1.05976        3.46094       -0.06600
  N      -1.04644        4.68001        0.10000
  C      -0.91941        5.62012       -1.00354
  H       0.03956        6.14276       -0.90379
  H      -0.96946        5.14579       -1.99443
  H      -1.71029        6.37266       -0.91796

     54
INT29 : Total energy including ZPVE: -1236.6679 a. u.
Total free energy including ZPVE: -1236.7329 a. u.

  Cr     -2.30623       -0.60195       -0.05482
  Cr      2.46491       -0.29816       -0.00364
  N      -2.89160       -2.03678        1.04319
  N      -2.94811       -1.52878       -1.58311
  N       4.26283        0.49669       -0.52984
  N       3.68895       -1.85626        0.42187
  N       0.64801       -1.16795       -0.07901
  N      -2.39678        1.24567        0.25718
  N       1.26444        1.35786        0.19529
  C      -4.08421       -2.13875        0.39960
  H      -5.01230       -2.32517        0.95118
  C      -4.11410       -1.87261       -0.97465
  H      -5.06550       -1.84907       -1.51748
  C       5.28744       -0.35424       -0.35876
  H       6.30318       -0.07992       -0.65547
  C       4.98407       -1.59891        0.18520
  H       5.75580       -2.33478        0.42610
  C      -0.39480       -0.32614        0.00490
  C      -1.17677        1.94556        0.36059
  C      -0.03160        1.05926        0.19528
  C       1.68773        2.70982        0.47107
  C      -3.60711        2.01564        0.37413
  C       0.36387       -2.56588       -0.32566
  H       1.39286        3.40681       -0.33240
  H       2.77827        2.74017        0.55615
  H      -3.68667        2.51881        1.35123
  H      -3.67634        2.79595       -0.40414
  H      -4.47356        1.35075        0.26309
  H       0.16781       -3.11457        0.61087
  H      -0.52047       -2.69487       -0.96793
  H       1.22462       -3.04091       -0.81202
  C      -2.83608       -1.52481       -3.01545
  C      -2.72546       -2.55681        2.37220
  C       4.55000        1.75677       -1.17135
  C       3.35913       -3.11643        1.04123
  H       4.85733        2.52742       -0.44500
  H       5.35452        1.66877       -1.91766
  H       3.65459        2.13230       -1.68198
  H       2.48262       -3.00071        1.69054
  H       3.10483       -3.88404        0.29298
  H       4.18834       -3.50706        1.65066
  H      -2.75088       -2.55004       -3.40489
  H      -3.70512       -1.05170       -3.50096
  H      -1.93537       -0.97686       -3.30693
  H      -1.81898       -2.13489        2.81647
  H      -3.57978       -2.31477        3.02474
  H      -2.61624       -3.65121        2.35197
  H       1.26465        3.09256        1.41123
  C      -1.15274        3.27499        0.52078
  N      -1.21838        4.45590        0.85645
  C      -1.22465        5.55066       -0.10174
  H      -2.09543        6.18449        0.09697
  H      -0.33134        6.16317        0.06705
  H      -1.24345        5.21892       -1.14960

     54
INT30 : Total energy including ZPVE: -1236.6628 a. u.
Total free energy including ZPVE: -1236.7269 a. u.

  Cr      2.23434       -0.72424       -0.00006
  Cr     -2.51435       -0.19591        0.00312
  N       2.76103       -2.19128       -1.08426
  N       2.76980       -1.67586        1.54436
  N      -4.21357        0.78617        0.50211
  N      -3.86717       -1.66381       -0.28104
  N      -0.75247       -1.12895        0.03875
  N       2.39594        1.16655       -0.21515
  N      -1.23933        1.44711       -0.38247
  C       3.92884       -2.34818       -0.40483
  H       4.86265       -2.57682       -0.93044
  C       3.93453       -2.07969        0.96911
  H       4.87184       -2.09361        1.53588
  C      -5.31171        0.01619        0.43538
  H      -6.29030        0.39912        0.73502
  C      -5.12768       -1.28736       -0.01497
  H      -5.96055       -1.97814       -0.16771
  C       0.32829       -0.32373       -0.03899
  C       1.23666        1.90805       -0.26123
  C       0.09010        1.07678       -0.22719
  C      -1.66060        2.47895       -1.04728
  C       3.70474        1.77632       -0.12521
  C      -0.51753       -2.54492        0.23645
  H      -2.73197        2.67340       -1.08047
  H      -0.98861        3.13771       -1.60162
  H       3.95033        2.37259       -1.01134
  H       3.79904        2.43883        0.74515
  H       4.45001        0.97054       -0.02717
  H      -0.37610       -3.07121       -0.72261
  H       0.38259       -2.72594        0.84177
  H      -1.37747       -3.00109        0.74102
  C       2.61354       -1.65612        2.97279
  C       2.60647       -2.72204       -2.41076
  C      -4.37208        2.12606        1.01755
  C      -3.66169       -2.99015       -0.81140
  H      -4.77442        2.81336        0.25459
  H      -5.05394        2.16116        1.88074
  H      -3.40175        2.52338        1.33674
  H      -2.81310       -2.99201       -1.50632
  H      -3.42728       -3.71456       -0.01553
  H      -4.54743       -3.35924       -1.34963
  H       2.48891       -2.67486        3.36836
  H       3.47974       -1.20078        3.47937
  H       1.72009       -1.08013        3.23019
  H       1.75212       -2.24276       -2.89785
  H       3.50094       -2.55573       -3.03225
  H       2.41538       -3.80493       -2.37801
  H       0.16608        3.73277        0.09968
  C       1.16637        3.33923       -0.16789
  N       2.15834        4.15252       -0.33354
  C       1.88251        5.54277       -0.11397
  H       0.82799        5.76089        0.14553
  H       2.51826        5.92776        0.69664
  H       2.14483        6.12365       -1.00985

     54
INT31 : Total energy including ZPVE: -1236.6607 a. u.
Total free energy including ZPVE: -1236.7261 a. u.

  Cr      2.32528       -0.56065        0.07394
  Cr     -2.43783       -0.37591       -0.02852
  N       2.98521       -1.89313       -1.10965
  N       2.94095       -1.57069        1.56270
  N      -4.22590        0.32514        0.63459
  N      -3.62112       -1.94270       -0.47679
  N      -0.60397       -1.12730       -0.03373
  N       2.35964        1.31582       -0.06589
  N      -1.31672        1.40136       -0.23687
  C       4.15920       -1.98131       -0.43008
  H       5.11402       -2.07377       -0.96013
  C       4.13667       -1.80788        0.95986
  H       5.07394       -1.75816        1.52546
  C      -5.22506       -0.56019        0.48640
  H      -6.22802       -0.34591        0.86417
  C      -4.90921       -1.75842       -0.14494
  H      -5.66331       -2.51324       -0.38054
  C       0.39859       -0.22582       -0.04549
  C       1.17585        2.04599       -0.18737
  C       0.05813        1.16212       -0.17254
  C      -1.92196        2.48983       -0.59330
  C       3.65425        1.95198       -0.10077
  C      -0.25526       -2.52412        0.13643
  H      -3.01302        2.46168       -0.60034
  H      -1.38223        3.40456       -0.84863
  H       3.82118        2.53239       -1.02170
  H       3.82981        2.62008        0.75738
  H       4.42763        1.16926       -0.06036
  H       0.09156       -2.97538       -0.80766
  H       0.55007       -2.65782        0.87360
  H      -1.13316       -3.08631        0.47397
  C       2.81908       -1.62770        2.99402
  C       2.89582       -2.32056       -2.47898
  C      -4.52050        1.54006        1.35849
  C      -3.27991       -3.14583       -1.19758
  H      -4.94811        2.31465        0.70055
  H      -5.23694        1.37196        2.17656
  H      -3.60216        1.95403        1.79085
  H      -2.38849       -2.97406       -1.81235
  H      -3.04661       -3.97847       -0.51458
  H      -4.09514       -3.47623       -1.85875
  H       2.78364       -2.67027        3.34218
  H       3.65928       -1.12972        3.50459
  H       1.89002       -1.13691        3.29799
  H       2.00229       -1.88698       -2.93805
  H       3.77504       -2.01593       -3.06932
  H       2.81218       -3.41550       -2.54147
  H       2.29331        3.85897       -0.07627
  C       1.27218        3.47443       -0.24002
  N       0.32801        4.33968       -0.45401
  C       0.71001        5.72131       -0.41542
  H       1.79000        5.88374       -0.23424
  H       0.44284        6.21412       -1.36145
  H       0.15160        6.24613        0.37358

     54
INT32 : Total electronic energy: -1237.09043 a. u.
Total energy including ZPVE: -1236.6494 a. u.
Total free energy including ZPVE: -1236.7121 a. u.

  Cr     -2.10182        0.08312       -0.13643
  Cr      2.34028       -0.23427        0.22245
  N       3.89678       -1.43247       -0.21025
  N       3.67834        1.13624       -0.41281
  N      -2.94707       -0.78163       -1.71782
  N      -1.69600        1.45328       -1.52130
  C       4.96712       -0.77622       -0.68421
  H       5.88897       -1.30928       -0.92768
  C       4.83962        0.60276       -0.82043
  H       5.62926        1.22961       -1.24167
  C      -2.94120       -0.01447       -2.81497
  H      -3.42825       -0.34248       -3.73618
  C      -2.24420        1.18575       -2.71658
  H      -2.10404        1.86335       -3.56068
  C      -0.87333        2.63590       -1.42325
  C      -0.25399       -0.90448        0.84995
  N       0.80520       -1.58626        0.37631
  C      -0.12382        0.44290        1.32561
  N       0.98640        1.12148        1.19675
  C       0.55314       -2.92946       -0.09176
  C       1.12864        2.43069        1.79376
  H       1.44877       -3.33376       -0.57238
  H       0.26770       -3.60370        0.73087
  H      -0.26826       -2.94794       -0.82609
  H       1.02131        3.23329        1.04707
  H       0.38868        2.60400        2.58727
  H       2.13274        2.52695        2.22452
  C       3.49176        2.55716       -0.56863
  C       4.02100       -2.85500       -0.00041
  C      -3.64405       -2.04741       -1.76859
  H       3.39421       -3.16862        0.84263
  H       3.69341       -3.42570       -0.88359
  H       5.05893       -3.14719        0.21751
  H      -3.60113       -2.49037       -2.77435
  H      -3.19615       -2.74085       -1.05002
  H      -4.70527       -1.92939       -1.49950
  H      -0.37778        2.86390       -2.37830
  H      -1.46301        3.51680       -1.12785
  H      -0.09523        2.48699       -0.66641
  H       4.19212        2.98792       -1.29959
  H       2.46997        2.77325       -0.90970
  H       3.63187        3.09056        0.38439
  C      -1.54876        0.42288        1.81879
  N      -2.62436        1.19866        1.45715
  C      -2.46429        2.63141        1.51986
  H      -1.46315        2.98879        1.22106
  H      -3.20300        3.10099        0.86112
  H      -2.65019        2.99156        2.54337
  C      -1.57253       -1.03676        1.52306
  N      -2.54246       -1.87488        1.26249
  C      -3.80625       -1.66350        1.94824
  H      -3.90138       -2.41440        2.74493
  H      -3.92690       -0.66259        2.38437
  H      -4.62819       -1.84799        1.24433

     54
INT33 : Total energy including ZPVE: -1236.7326 a. u.
Total free energy including ZPVE: -1236.7991 a. u.

  Cr      3.40612       -0.00018       -0.00002
  Cr     -3.40609        0.00002        0.00017
  N       4.94355        1.16396       -0.55330
  N       4.94393       -1.16366        0.55341
  N      -4.94360        1.16378        0.55366
  N      -4.94381       -1.16361       -0.55333
  N       1.84775       -1.41263        0.00057
  N       1.84782        1.41221       -0.00065
  N      -1.84793       -1.41255       -0.00045
  N      -1.84783        1.41242        0.00037
  C       6.14973        0.62070       -0.31109
  H       7.06666        1.13530       -0.60691
  C       6.14994       -0.62008        0.31110
  H       7.06706       -1.13439        0.60687
  C      -6.14979        0.62077        0.31087
  H      -7.06678        1.13533        0.60659
  C      -6.14985       -0.61990       -0.31153
  H      -7.06689       -1.13405       -0.60782
  C       0.72805       -0.72000        0.00221
  C       0.72809        0.71965       -0.00201
  C      -0.72821       -0.71995       -0.00199
  C      -0.72815        0.71971        0.00202
  C       1.79580        2.85581        0.03976
  C       1.79545       -2.85623       -0.04034
  C      -1.79584       -2.85615        0.03997
  C      -1.79551        2.85600       -0.04083
  H       1.03056        3.22195        0.74041
  H       2.76379        3.24976        0.36642
  H       1.57726        3.29062       -0.94930
  H       1.03272       -3.22192       -0.74398
  H       2.76452       -3.25038       -0.36350
  H       1.57298       -3.29125        0.94776
  H      -1.57723       -3.29096       -0.94907
  H      -1.03063       -3.22226        0.74068
  H      -2.76384       -3.25012        0.36658
  H      -2.76465        3.25008       -0.36390
  H      -1.57288        3.29121        0.94715
  H      -1.03289        3.22156       -0.74464
  C       4.90382       -2.43028        1.24246
  C       4.90306        2.43068       -1.24215
  C      -4.90321        2.43003        1.24342
  C      -4.90345       -2.43018       -1.24246
  H      -5.74916        2.54877        1.93710
  H      -3.97558        2.51528        1.82217
  H      -4.92816        3.27934        0.54149
  H      -3.97724       -2.51451       -1.82366
  H      -4.92516       -3.27907       -0.53992
  H      -5.75114       -2.55061       -1.93372
  H       3.97735       -2.51505        1.82316
  H       4.92636       -3.27914        0.53990
  H       5.75120       -2.55031        1.93417
  H       3.97741        2.51453       -1.82431
  H       4.92342        3.27939       -0.53935
  H       5.75143        2.55184       -1.93243

     60
INT34 : Total energy including ZPVE: -1369.4037 a. u.
Total free energy including ZPVE: -1369.4761 a. u.

  Cr     -3.13739        0.01423        0.13516
  Cr      3.70964       -0.02835       -0.06578
  C      -3.84837        1.22099       -1.37855
  N      -4.30252        1.93656       -2.20248
  N      -3.67260       -0.21638        2.06042
  N      -4.64670       -1.25937       -0.05476
  N       5.25775        1.24658       -0.14324
  N       5.23879       -1.32722       -0.03448
  N      -1.55456       -1.32295       -0.48913
  N      -1.51859        1.30599        0.56327
  N       2.13921       -1.32715       -0.58156
  N       2.17184        1.28408        0.49545
  C      -4.69673       -1.06472        2.24821
  H      -5.06089       -1.29397        3.25289
  C      -5.23484       -1.62589        1.09882
  H      -6.07338       -2.32526        1.10638
  C       6.46028        0.64218       -0.14904
  H       7.38082        1.22483       -0.22974
  C       6.45049       -0.74227       -0.06351
  H       7.36352       -1.33938       -0.00826
  C      -0.43594       -0.68093       -0.26543
  C      -0.41339        0.65648        0.27662
  C       1.02604       -0.68190       -0.29245
  C       1.04166        0.64658        0.24639
  C      -1.46856        2.64375        1.09720
  C      -1.53544       -2.67775       -0.98354
  C       2.06400       -2.64559       -1.16655
  C       2.12222        2.60774        1.06894
  C      -4.83589        2.80054       -3.17283
  H      -4.03866        3.18812       -3.81702
  H      -5.56124        2.26515       -3.79470
  H      -5.34274        3.64510       -2.69253
  H      -0.86798        3.32401        0.47207
  H      -2.48568        3.04991        1.15488
  H      -1.04325        2.67205        2.11471
  H      -0.74281       -3.28487       -0.51929
  H      -2.49640       -3.15625       -0.76342
  H      -1.38580       -2.71634       -2.07549
  H       1.85229       -3.42361       -0.41421
  H       1.28190       -2.71073       -1.93807
  H       3.02082       -2.89473       -1.63751
  H       3.09427        2.85808        1.50692
  H       1.88899        3.38060        0.31699
  H       1.36563        2.68580        1.86531
  C      -5.15215       -1.80054       -1.29151
  C      -3.03796        0.35748        3.22133
  C       5.23154        2.68290       -0.26933
  C       5.19324       -2.76252        0.10024
  H       6.08306        3.06058       -0.85585
  H       4.30831        3.00355       -0.76707
  H       5.26070        3.18118        0.71365
  H       6.05216       -3.15032        0.66890
  H       4.27713       -3.06555        0.62151
  H       5.19157       -3.26646       -0.88021
  H      -4.35185       -1.82555       -2.04288
  H      -5.53535       -2.82541       -1.16729
  H      -5.96877       -1.18642       -1.70497
  H      -1.95836        0.15356        3.21059
  H      -3.15629        1.45088        3.23479
  H      -3.45547       -0.04002        4.15917

     48
INT35 :Total energy including ZPVE: -1103.9416 a. u.
Total free energy including ZPVE: -1104.0063 a. u.

  Cr      1.85131        0.34335        0.13337
  Cr     -2.05800       -0.20868       -0.15535
  N       2.22318        1.95125       -0.97827
  N       3.10845       -0.42628       -1.19728
  N      -3.73372       -1.28580       -0.43265
  N      -3.46722        1.06224        0.47317
  C       3.01385        1.72374       -2.04273
  H       3.22790        2.51634       -2.76350
  C       3.51724        0.43785       -2.14953
  H       4.19858        0.12026       -2.94140
  C      -4.87821       -0.66833       -0.10731
  H      -5.84461       -1.16758       -0.21214
  C      -4.73309        0.62828        0.37049
  H      -5.57445        1.26732        0.64766
  C      -3.24947        2.40519        0.95066
  C      -0.01360       -0.38413       -0.39610
  N      -0.74861       -1.13132       -1.20035
  C      -0.50201        0.56796        0.61870
  N       0.44550        1.21564        1.28503
  C      -0.19271       -2.07959       -2.12547
  C       0.11622        2.19248        2.28153
  H       0.18142       -2.97317       -1.60190
  H      -0.96663       -2.39541       -2.83184
  H       0.64508       -1.63725       -2.68140
  H       1.01876        2.46784        2.83808
  H      -0.29761        3.11316        1.83635
  H      -0.62980        1.81014        2.99535
  C       3.62728       -1.77137       -1.24202
  C       1.58552        3.23800       -0.85089
  C      -3.80007       -2.63231       -0.94154
  H       1.74989        3.65476        0.15177
  H       1.96530        3.95858       -1.59114
  H       0.49605        3.15087       -0.98629
  H      -2.93987       -3.21514       -0.58759
  H      -4.71908       -3.15162       -0.62814
  H      -3.76565       -2.64729       -2.04277
  H      -2.88277        2.40066        1.98824
  H      -2.48106        2.90418        0.34513
  H      -4.16782        3.01198        0.91542
  H       4.54982       -1.87614       -0.64827
  H       2.89227       -2.47315       -0.82720
  H       3.85682       -2.08792       -2.27152
  C       2.43637       -0.97337        1.61897
  N       2.77188       -1.70892        2.47810
  C       3.15339       -2.57039        3.52019
  H       2.39717       -3.35028        3.66189
  H       4.11107       -3.04611        3.28415
  H       3.25929       -2.00896        4.45469

     48
INT36 : Total energy including ZPVE: -1103.9436 a. u.
Total free energy including ZPVE: -1104.0039 a. u.

  Cr      1.85551        0.75554       -0.15442
  Cr     -2.04991       -0.03965        0.33286
  N       3.73902        0.65510       -0.68623
  N       1.67981       -0.20274       -1.86170
  N      -3.55145       -1.10175       -0.54923
  N      -3.45648        1.39303        0.14305
  C       3.96888        0.03952       -1.84959
  H       4.98336       -0.07571       -2.23568
  C       2.83154       -0.42139       -2.51168
  H       2.85432       -0.90176       -3.49111
  C      -4.63411       -0.36424       -0.82414
  H      -5.50242       -0.80415       -1.32281
  C      -4.59110        0.97386       -0.43714
  H      -5.43507        1.65374       -0.57753
  C      -3.38491        2.76872        0.56886
  C       0.32636       -0.53686        1.03900
  N      -0.63366       -1.44163        0.69913
  C      -0.19327        0.80657        0.91404
  N       0.71234        1.81574        0.97053
  C      -0.30957       -2.83675        0.60286
  C       0.24280        3.18133        0.94282
  H       0.71843       -2.99727        0.24012
  H      -0.39607       -3.34923        1.57529
  H      -1.00046       -3.33454       -0.08744
  H      -0.58411        3.31534        0.22928
  H      -0.12176        3.47990        1.93615
  H       1.06236        3.85592        0.67057
  C       0.43539       -0.65157       -2.43890
  C       4.84588        1.03702        0.15683
  C      -3.53677       -2.47964       -0.96335
  H       4.92545        0.34051        1.00278
  H       5.79774        1.03173       -0.39309
  H       4.68897        2.04303        0.56635
  H      -3.40033       -3.14803       -0.10076
  H      -4.46654       -2.77104       -1.47566
  H      -2.69953       -2.67239       -1.65247
  H      -2.82996        2.84558        1.51226
  H      -2.85220        3.38950       -0.16900
  H      -4.38326        3.20811        0.71759
  H       0.27848       -1.72718       -2.26715
  H      -0.40668       -0.12357       -1.96461
  H       0.39140       -0.46367       -3.52148
  C       1.77408       -0.74740        1.09967
  N       2.59668       -1.49695        1.70297
  C       2.12144       -2.35678        2.77032
  H       1.06734       -2.18532        3.04585
  H       2.24532       -3.40778        2.47474
  H       2.74729       -2.20289        3.65799

     48
INT37 : Total energy including ZPVE: -1103.9474 a. u.
Total free energy including ZPVE: -1104.0104 a. u.

  Cr     -2.41548        0.13130        0.18830
  Cr      2.59843       -0.03304       -0.08396
  N      -4.15819        0.13934       -0.82539
  N      -3.26692       -1.45284        0.93704
  N       3.57089       -1.77803       -0.36416
  N       4.52998        0.60364       -0.02479
  C      -4.95648       -0.89529       -0.52829
  H      -5.91801       -1.02993       -1.03061
  C      -4.48147       -1.76293        0.44684
  H      -5.03559       -2.62939        0.81023
  C       4.90577       -1.66425       -0.36489
  H       5.54394       -2.54274       -0.48981
  C       5.42183       -0.38100       -0.19085
  H       6.49555       -0.17436       -0.18933
  C       5.01759        1.94521        0.16257
  C       0.33053        1.02668        0.29998
  N       1.53327        1.64226        0.37864
  C       0.47966       -0.36504       -0.12387
  N      -0.66675       -0.98606       -0.26063
  C       1.58477        3.03210        0.72970
  C      -0.70575       -2.36371       -0.69710
  H       1.25636        3.67162       -0.10674
  H       0.92928        3.25727        1.58691
  H       2.60747        3.32358        0.98937
  H      -0.88942       -3.04016        0.15131
  H      -1.53321       -2.50805       -1.40392
  H       0.23729       -2.65595       -1.17738
  C      -2.73312       -2.23321        2.02841
  C      -4.61101        1.10671       -1.79179
  C       2.99779       -3.09021       -0.52740
  H      -5.03090        1.99573       -1.29625
  H      -3.77117        1.44895       -2.41069
  H      -5.38367        0.69690       -2.45991
  H       2.22219       -3.26676        0.22992
  H       2.51392       -3.19150       -1.51073
  H       3.75453       -3.88479       -0.43873
  H       4.53363        2.63679       -0.54167
  H       4.79221        2.30932        1.17674
  H       6.10592        2.01681        0.01459
  H      -2.73301       -3.30902        1.79442
  H      -1.69782       -1.93022        2.22385
  H      -3.31080       -2.09209        2.95429
  C      -1.00923        1.38843        0.51091
  N      -2.07002        2.10014        0.29087
  C      -2.19207        3.45606       -0.18445
  H      -1.94934        4.16862        0.61626
  H      -1.50918        3.64858       -1.02661
  H      -3.21982        3.64634       -0.50941

     54
INT38 : Total energy including ZPVE: -1236.6235 a. u.
Total free energy including ZPVE: -1236.6928 a. u.

  Cr     -2.31868        0.27271       -0.09243
  Cr      2.66535       -0.16890        0.08366
  N      -2.18808        0.48334       -2.03898
  N      -3.77958       -1.04855       -0.71481
  N       3.60622       -1.94227       -0.15702
  N       4.60868        0.44675       -0.03045
  C      -2.90825       -0.39090       -2.76261
  H      -2.83492       -0.40711       -3.85178
  C      -3.74404       -1.23622       -2.04209
  H      -4.34548       -2.01595       -2.51890
  C       4.93689       -1.84129       -0.27986
  H       5.55737       -2.73149       -0.41268
  C       5.47447       -0.55648       -0.22030
  H       6.54624       -0.36359       -0.32306
  C       5.12235        1.78964        0.03413
  C       0.42404        0.98938        0.37661
  N       1.65937        1.55327        0.45645
  C       0.53411       -0.43515        0.05937
  N      -0.62003       -1.02514       -0.11042
  C       1.75906        2.96223        0.69860
  C      -0.71292       -2.41319       -0.47871
  H       1.10117        3.28029        1.52437
  H       2.78839        3.23851        0.94913
  H       1.46096        3.54458       -0.19097
  H       0.27859       -2.87207       -0.58990
  H      -1.28213       -2.97300        0.27973
  H      -1.26246       -2.51174       -1.42690
  C      -4.55557       -1.97796        0.06642
  C      -1.32106        1.40446       -2.73115
  C       3.01933       -3.25678       -0.21533
  H      -1.68157        2.43792       -2.62685
  H      -0.30640        1.36676       -2.30731
  H      -1.25816        1.17400       -3.80453
  H       2.28178       -3.38334        0.58843
  H       2.48622       -3.41162       -1.16596
  H       3.77524       -4.05178       -0.11826
  H       4.59868        2.44223       -0.67928
  H       4.97071        2.22332        1.03470
  H       6.19907        1.83532       -0.19146
  H      -5.23034       -2.58654       -0.55585
  H      -3.90250       -2.67066        0.62280
  H      -5.16363       -1.44565        0.81058
  C      -0.89562        1.45935        0.44959
  N      -1.87842        2.28669        0.33896
  C      -1.85242        3.68403       -0.02672
  H      -1.57165        4.30546        0.83702
  H      -1.12943        3.89049       -0.83345
  H      -2.84750        3.99752       -0.35897
  C      -2.58855       -0.16567        1.92550
  N      -2.67717       -0.45588        3.06209
  C      -2.72694       -0.77911        4.42935
  H      -1.71226       -0.85806        4.83330
  H      -3.26862       -0.00210        4.97835
  H      -3.24071       -1.73548        4.57096

     54
INT39 : Total energy including ZPVE: -1236.6397 a. u.
Total free energy including ZPVE: -1236.7045 a. u.

  Cr      2.34396        0.19962        0.16802
  Cr     -2.59265       -0.28355       -0.06723
  N       3.25062       -1.15944        1.37269
  N       3.67588       -0.60932       -1.08140
  N      -3.48136       -2.01409       -0.57217
  N      -4.53526        0.19980        0.25282
  C       4.31357       -1.75268        0.82303
  H       4.93693       -2.44782        1.39176
  C       4.54990       -1.44657       -0.52036
  H       5.38184       -1.86745       -1.09063
  C      -4.81410       -1.99698       -0.44617
  H      -5.41083       -2.87825       -0.69229
  C      -5.38263       -0.80488        0.00221
  H      -6.45957       -0.68275        0.14266
  C      -5.07214        1.45851        0.70492
  C      -0.38786        1.03864        0.19166
  N      -1.58669        1.52621        0.38765
  C      -0.46015       -0.38681       -0.17920
  N       0.72606       -0.92366       -0.28376
  C      -1.77143        2.88351        0.83153
  C       0.87553       -2.32479       -0.61368
  H      -0.83261        3.45365        0.80387
  H      -2.52176        3.38059        0.20438
  H      -2.15400        2.88851        1.86100
  H      -0.09741       -2.81173       -0.74836
  H       1.46822       -2.41744       -1.53186
  H       1.44162       -2.82597        0.18095
  C       3.79417       -0.30597       -2.48749
  C       2.89636       -1.50807        2.72439
  C      -2.85167       -3.22305       -1.04107
  H       3.18152       -0.71321        3.42899
  H       1.80685       -1.63390        2.80670
  H       3.37739       -2.44120        3.05599
  H      -2.19695       -3.00907       -1.89678
  H      -2.22305       -3.66823       -0.25601
  H      -3.58988       -3.97638       -1.35343
  H      -4.60783        1.76376        1.65338
  H      -4.86894        2.25698       -0.02396
  H      -6.16020        1.41251        0.85959
  H       4.64374       -0.82839       -2.95267
  H       2.87286       -0.59729       -3.01238
  H       3.89959        0.77417       -2.64045
  C       0.94485        1.67775        0.30239
  N       1.72568        1.49754        1.45545
  C       1.05425        1.37539        2.72261
  H       0.66287        2.34841        3.06090
  H       0.20334        0.66447        2.71729
  H       1.77034        1.03146        3.47637
  C       1.75804        1.76687       -0.91224
  N       1.65792        2.30704       -2.05319
  C       0.61917        3.28674       -2.28583
  H       0.10862        3.60542       -1.35851
  H       1.04374        4.16938       -2.78108
  H      -0.13278        2.86989       -2.97133

     54
INT40 : Total energy including ZPVE: -1236.6395 a. u.
Total free energy including ZPVE: -1236.7065 a. u.

  Cr     -2.31040        0.06803        0.22954
  Cr      2.59534        0.24452       -0.00788
  N      -3.40805        1.55093        0.88154
  N      -3.35442        0.50244       -1.44067
  N       3.45022        2.03099       -0.39204
  N       4.55552       -0.29859       -0.14840
  C      -4.25017        2.08381       -0.01546
  H      -4.90317        2.91511        0.25556
  C      -4.22727        1.50085       -1.28404
  H      -4.87837        1.82296       -2.10021
  C       4.78085        1.97835       -0.55060
  H       5.35821        2.88388       -0.75406
  C       5.37373        0.72314       -0.42892
  H       6.44905        0.56649       -0.55339
  C       5.12077       -1.61506       -0.01465
  C       0.45704       -0.93904        0.41431
  N       1.67764       -1.49604        0.53837
  C       0.48956        0.41755        0.00247
  N      -0.68691        1.02684       -0.19988
  C       1.80916       -2.87305        0.90837
  C      -0.72098        2.39227       -0.67421
  H       1.50275       -3.55132        0.09170
  H       2.85282       -3.09837        1.14996
  H       1.18993       -3.12832        1.78436
  H       0.11858        2.58782       -1.35435
  H      -1.66357        2.57828       -1.20373
  H      -0.65897        3.11089        0.15876
  C      -3.20727       -0.11759       -2.73337
  C      -3.30676        2.11987        2.20206
  C       2.80716        3.31524       -0.50617
  H      -3.69188        1.42502        2.96173
  H      -2.25349        2.31926        2.44645
  H      -3.86541        3.06308        2.28427
  H       2.30461        3.42626       -1.47984
  H       2.03473        3.42506        0.26577
  H       3.52245        4.14577       -0.40106
  H       5.03918       -1.97862        1.02157
  H       4.58252       -2.33448       -0.64858
  H       6.18463       -1.64248       -0.29676
  H      -4.07212        0.06817       -3.38753
  H      -2.30601        0.26490       -3.23748
  H      -3.07694       -1.20184       -2.62082
  C      -0.87263       -1.59139        0.67006
  N      -1.74252       -1.05243        1.65799
  C      -1.16088       -0.81906        2.95919
  H      -0.94188       -1.76221        3.48392
  H      -0.22408       -0.23659        2.90997
  H      -1.87927       -0.25911        3.56807
  C      -1.36682       -2.43085       -0.25336
  N      -1.81074       -3.09706       -1.18440
  C      -1.64125       -4.53661       -1.29584
  H      -1.08827       -4.97859       -0.45658
  H      -2.63041       -5.00090       -1.36214
  H      -1.11459       -4.75160       -2.23188
     54
INT41 : Total energy including ZPVE: -1236.6483 a. u.
Total free energy including ZPVE: -1236.7087 a. u.

  Cr     -1.14644        0.18872        0.56515
  Cr      1.69833       -0.24997       -0.98650
  N       0.30908        0.30849        1.90425
  N      -1.33430        2.07167        1.10130
  N       2.41516        1.60472       -0.84686
  N       3.56038       -0.63879       -0.31098
  C       0.44568        1.52773        2.46039
  H       1.23951        1.72718        3.18106
  C      -0.47344        2.47960        2.04812
  H      -0.52273        3.48993        2.45828
  C       3.64041        1.68216       -0.31067
  H       4.10925        2.65034       -0.11908
  C       4.26724        0.46813       -0.03494
  H       5.28246        0.40344        0.36483
  C       4.14060       -1.92215       -0.01230
  C      -0.45666       -1.42727       -0.90717
  N       0.69439       -2.09352       -0.80569
  C      -0.30613       -0.10609       -1.48235
  N      -1.59998        0.43328       -1.55692
  C       0.76689       -3.44150       -0.31259
  C      -1.92072        1.61760       -2.32277
  H      -0.22678       -3.90209       -0.21576
  H       1.36308       -4.05183       -1.00466
  H       1.26615       -3.50431        0.66838
  H      -1.90175        1.38659       -3.39430
  H      -2.92419        1.95098       -2.04987
  H      -1.17883        2.39231       -2.10988
  C      -2.36966        2.97633        0.65661
  C       1.25587       -0.70167        2.33220
  C       1.67428        2.81616       -1.09082
  H       0.96923       -1.11894        3.30971
  H       1.28505       -1.52576        1.61113
  H       2.27415       -0.29366        2.41136
  H       1.37408        2.87880       -2.14618
  H       0.75418        2.82603       -0.48501
  H       2.26071        3.71414       -0.84400
  H       3.70816       -2.35303        0.90663
  H       3.94067       -2.63346       -0.82401
  H       5.23021       -1.86198        0.12913
  H      -2.00459        3.65979       -0.12679
  H      -3.20616        2.40396        0.23685
  H      -2.75681        3.58813        1.48376
  C      -1.81948       -1.50010       -0.34368
  N      -2.10462       -1.50414        1.02135
  C      -1.59998       -2.52958        1.89677
  H      -2.15121       -3.47044        1.74470
  H      -0.52770       -2.75156        1.77971
  H      -1.76365       -2.20936        2.93168
  C      -2.60644       -0.47076       -1.08154
  N      -3.85153       -0.16777       -1.13679
  C      -4.75854       -1.12010       -0.53970
  H      -4.44046       -2.16753       -0.66810
  H      -4.84314       -0.94833        0.54363
  H      -5.75380       -0.99762       -0.98161

     54
INT42 : Total energy including ZPVE: -1236.6662 a. u.
Total free energy including ZPVE: -1236.7306 a. u.

  Cr     -2.66882       -0.05510       -0.01489
  Cr      2.93376        0.06590        0.03786
  N      -2.93103       -1.44989        1.42333
  N      -4.32529        0.63149        0.87408
  N       4.10595        1.55446        0.69687
  N       4.70285       -0.92145        0.25150
  C      -4.05507       -1.29388        2.13850
  H      -4.31603       -1.98313        2.94480
  C      -4.82300       -0.17840        1.82047
  H      -5.76094        0.05880        2.32847
  C       5.37468        1.19776        0.93242
  H       6.10570        1.92518        1.29372
  C       5.69559       -0.13792        0.69255
  H       6.69980       -0.53940        0.85263
  C       4.99382       -2.30606       -0.01776
  C       0.62456       -0.45662       -0.74120
  N       1.64489       -1.34653       -0.68845
  C       1.06174        0.83382       -0.28654
  N       0.00959        1.68082       -0.42185
  C       1.54814       -2.70230       -1.13623
  C       0.00154        3.08402       -0.08340
  H       1.02842       -2.78786       -2.10207
  H       2.55276       -3.12250       -1.24863
  H       1.00567       -3.33622       -0.41535
  H       0.64242        3.65459       -0.76646
  H      -1.02847        3.44167       -0.16578
  H       0.36591        3.22454        0.93930
  C      -5.08857        1.80161        0.50782
  C      -2.04447       -2.52915        1.78453
  C       3.71659        2.92327        0.92192
  H      -2.33915       -3.47637        1.30580
  H      -1.02176       -2.30091        1.45499
  H      -2.01897       -2.69782        2.87168
  H       3.30786        3.36508        0.00236
  H       2.92574        2.98272        1.68300
  H       4.56228        3.54284        1.25600
  H       4.31973       -2.96430        0.54940
  H       4.84860       -2.53851       -1.08369
  H       6.02854       -2.57274        0.24533
  H      -4.41419        2.56408        0.10441
  H      -5.83890        1.57121       -0.26561
  H      -5.62353        2.22385        1.37155
  C      -0.76212       -0.36217       -1.17512
  N      -1.82705       -1.16842       -1.44335
  C      -1.68134       -2.58935       -1.58400
  H      -1.22532       -2.84337       -2.55346
  H      -1.07055       -3.06153       -0.79815
  H      -2.67595       -3.04774       -1.55739
  C      -1.09659        1.04461       -1.00009
  N      -2.32405        1.61085       -1.10241
  C      -3.00143        1.58998       -2.39384
  H      -2.68359        2.44565       -3.00949
  H      -2.82851        0.66602       -2.96695
  H      -4.08164        1.69236       -2.22986

     54
INT43 : Total energy including ZPVE: -1236.6887 a. u.
Total free energy including ZPVE: -1236.7520 a. u.

  Cr      3.41695       -0.09270        0.02284
  N       5.12407       -1.20488        0.21799
  N       4.81958        1.33902       -0.17757
  N       1.93527       -1.49642        0.09838
  C       6.24226       -0.47479        0.12388
  H       7.22768       -0.93949        0.22003
  C       6.08040        0.89229       -0.09399
  H       6.92672        1.57652       -0.19601
  C       0.97221       -0.54599        0.04928
  N      -1.58153       -1.13269        0.08695
  N       0.55473        1.67068       -0.14391
  N      -1.92461        1.48185       -0.16563
  C      -0.45528       -0.38745        0.02446
  C       1.58609        0.75565       -0.05563
  C      -0.67444        1.03313       -0.11203
  Cr     -3.27656       -0.05765       -0.01926
  N      -4.97276        0.92665        0.51228
  N      -4.66448       -1.46516       -0.46296
  C      -6.08550        0.20074        0.32887
  H      -7.06418        0.58697        0.62505
  C      -5.92364       -1.06529       -0.22910
  H      -6.77300       -1.70340       -0.48512
  C      -1.50392       -2.52931        0.43223
  C      -2.24731        2.85851       -0.46501
  C       0.80239        3.09453       -0.20197
  C       1.69072       -2.90608        0.10320
  H      -1.22247       -3.15922       -0.42701
  H      -0.77828       -2.71631        1.23636
  H      -2.48532       -2.87040        0.77939
  H      -1.61329        3.28420       -1.25436
  H      -3.28294        2.90406       -0.81929
  H      -2.18079        3.51598        0.41651
  H       0.70783        3.49021       -1.22168
  H       0.12229        3.64299        0.45559
  H       1.82683        3.26014        0.13910
  H       2.62986       -3.43673       -0.08570
  H       1.30180       -3.26285        1.07082
  H       0.97071       -3.20732       -0.67228
  C       5.25591       -2.62100        0.44092
  C       4.60276        2.74504       -0.39738
  C      -5.11110        2.20876        1.16049
  C      -4.47854       -2.74712       -1.10067
  H      -5.24779        3.02361        0.43129
  H      -5.96907        2.23334        1.84888
  H      -4.20694        2.43987        1.73701
  H      -3.55872       -2.74176       -1.69783
  H      -4.38151       -3.55978       -0.36295
  H      -5.31651       -3.00278       -1.76619
  H       5.53800        3.27869       -0.62670
  H       3.90443        2.90111       -1.23138
  H       4.15450        3.21676        0.49100
  H       6.29346       -2.91204        0.66627
  H       4.62391       -2.94232        1.28109
  H       4.93331       -3.19497       -0.44187

     60
INT44 : Total energy including ZPVE: -1369.3641 a. u.
Total free energy including ZPVE: -1369.4340 a. u.

  Cr     -3.04337        0.16336       -0.17774
  N      -4.61180        1.37866       -0.60593
  N      -4.08062       -0.97023       -1.42087
  N      -1.62036        1.52524        0.17914
  C      -5.49848        0.85138       -1.46048
  H      -6.39778        1.39894       -1.75340
  C      -5.20858       -0.42857       -1.91202
  H      -5.83973       -0.98170       -2.61036
  C      -0.62203        0.60208        0.08065
  N       1.92200        1.15830        0.24712
  N      -0.25792       -1.59010       -0.36729
  N       2.21659       -1.42418       -0.31266
  C       0.77858        0.43462        0.09083
  C      -1.26463       -0.67368       -0.20255
  C       0.98352       -0.96440       -0.20908
  Cr      3.59993        0.09428        0.01045
  N       5.27593       -0.98194        0.35459
  N       4.99976        1.50064       -0.32516
  C       6.40875       -0.26546        0.22396
  H       7.38367       -0.71002        0.43909
  C       6.26116        1.05575       -0.17361
  H       7.11393        1.70769       -0.37796
  C       1.82114        2.51929        0.69617
  C       2.52147       -2.75031       -0.80110
  C      -0.50608       -3.00990       -0.48108
  C      -1.39163        2.92408        0.37608
  H       1.43850        3.20357       -0.08216
  H       1.15890        2.62061        1.57217
  H       2.81204        2.88239        0.99042
  H       1.86428       -3.06346       -1.62350
  H       3.54806       -2.75223       -1.18278
  H       2.47092       -3.51824       -0.01313
  H      -0.40709       -3.37326       -1.51251
  H       0.17505       -3.57858        0.15883
  H      -1.53108       -3.19105       -0.14741
  H      -2.34295        3.46275        0.33473
  H      -0.92867        3.13251        1.35377
  H      -0.72600        3.34440       -0.39366
  C      -4.89246        2.68685       -0.07015
  C      -3.73923       -2.30835       -1.83894
  C       5.40261       -2.33757        0.83022
  C       4.82465        2.84838       -0.81027
  H       5.57405       -3.05105        0.00645
  H       6.23473       -2.45290        1.54205
  H       4.48066       -2.64750        1.33823
  H       3.86155        2.94121       -1.32592
  H       4.82629        3.58428        0.01108
  H       5.61835        3.13967       -1.51527
  H      -4.49592       -2.73239       -2.51641
  H      -2.76981       -2.31976       -2.35484
  H      -3.65328       -2.97473       -0.96850
  H      -5.96934        2.91657       -0.07511
  H      -4.53484        2.75510        0.96572
  H      -4.38345        3.47770       -0.64352
  C      -3.65350       -0.48781        1.56996
  N      -4.02337       -0.84669        2.63537
  C      -4.41252       -1.27620        3.91248
  H      -5.40037       -1.74934        3.87256
  H      -3.69208       -2.00036        4.31087
  H      -4.46404       -0.42308        4.59861

     60
INT45 : Total energy including ZPVE: -1369.3869 a. u.
Total free energy including ZPVE: -1369.4547 a. u.

  Cr     -2.85924       -0.49531        0.05236
  N      -4.52082       -1.48511        0.35252
  N      -3.19657       -0.00823        1.93228
  N      -1.81102       -1.24705       -1.33812
  C      -5.02749       -1.36870        1.59370
  H      -5.95794       -1.86901        1.86810
  C      -4.29427       -0.57676        2.46480
  H      -4.56457       -0.41731        3.51018
  C      -0.89475       -0.25437       -1.04776
  N       1.52922       -1.05016       -0.60883
  N      -0.43241        1.83466       -0.16215
  N       1.97379        1.41776        0.26513
  C       0.48694       -0.20438       -0.64152
  C      -1.43459        1.04709       -0.78124
  C       0.73865        1.11990       -0.12879
  Cr      3.24353       -0.19109        0.03095
  N       5.06644        0.69470       -0.01345
  N       4.42132       -1.77649        0.46747
  C       6.07431       -0.15319        0.24366
  H       7.11470        0.17811        0.19971
  C       5.72469       -1.46772        0.54212
  H       6.46302       -2.21426        0.84462
  C       1.36181       -2.36832       -1.16811
  C       2.29130        2.65835        0.93421
  C      -0.68781        3.18692        0.28136
  C      -1.67993       -2.27780       -2.32597
  H       0.64699       -2.97095       -0.58534
  H       0.99693       -2.33041       -2.20505
  H       2.32298       -2.89058       -1.17068
  H       1.76654        2.76593        1.89604
  H       3.36273        2.67088        1.15597
  H       2.07059        3.54901        0.32608
  H      -0.21750        3.38040        1.24777
  H      -0.34012        3.93360       -0.44493
  H      -1.76790        3.30199        0.40311
  H      -2.68083       -2.63543       -2.59550
  H      -1.19888       -1.90332       -3.24183
  H      -1.10679       -3.15300       -1.98131
  C      -5.24218       -2.25017       -0.63408
  C      -2.37586        0.83751        2.76159
  C       5.41243        2.03881       -0.41256
  C       4.02982       -3.11111        0.85644
  H       5.59421        2.69066        0.45746
  H       6.31736        2.06437       -1.03789
  H       4.59129        2.48258       -0.98780
  H       2.99558       -3.10926        1.22064
  H       4.07696       -3.81373        0.00899
  H       4.67134       -3.51286        1.65473
  H      -2.39393        0.53113        3.81857
  H      -1.33202        0.80469        2.41767
  H      -2.70503        1.88763        2.70837
  H      -6.29975       -2.37868       -0.36104
  H      -5.20164       -1.74174       -1.60609
  H      -4.80122       -3.25002       -0.76739
  C      -2.86274        1.30164       -0.76299
  N      -3.61556        2.26893       -1.10559
  C      -3.07111        3.33643       -1.91744
  H      -3.11996        4.29074       -1.37276
  H      -2.02650        3.16566       -2.23738
  H      -3.69581        3.45891       -2.81180

     60
INT46 : Total energy including ZPVE: -1369.3912 a. u.
Total free energy including ZPVE: -1369.4590 a. u.

  N       1.82609       -0.98494       -0.25644
  N       0.16593        2.00066        0.66244
  N       2.53665        1.46739        0.38041
  C       0.80306       -0.14581        0.02285
  C       1.23926        1.20319        0.37385
  Cr      3.66211       -0.18777       -0.07973
  N       5.47138        0.62898       -0.50418
  N       4.84457       -1.82023        0.10008
  C       6.47798       -0.25741       -0.45536
  H       7.50049        0.03691       -0.70512
  C       6.14641       -1.56117       -0.09669
  H       6.90100       -2.33984        0.03886
  C       1.60159       -2.25580       -0.89852
  C       3.03854        2.70725        0.92692
  C       0.06378        3.43134        0.48763
  H       1.23469       -3.02695       -0.20365
  H       0.88052       -2.17962       -1.72411
  H       2.55063       -2.61404       -1.31278
  H       2.55089        2.96373        1.87923
  H       4.10953        2.59495        1.12554
  H       2.92217        3.56277        0.24258
  H       0.82621        3.96954        1.05258
  H       0.13018        3.72388       -0.57187
  H      -0.91664        3.73949        0.86636
  C       5.78141        1.96889       -0.94167
  C       4.48456       -3.15040        0.53096
  H       6.08374        2.61503       -0.10117
  H       6.59696        1.98589       -1.68023
  H       4.89792        2.42846       -1.40125
  H       3.57314       -3.11533        1.13958
  H       4.27809       -3.81417       -0.32392
  H       5.27894       -3.61932        1.13063
  Cr     -3.52931       -0.05471        0.08889
  N      -5.13761       -0.11521       -1.07946
  N      -4.39291       -1.68549        0.74782
  C      -5.97208       -1.14141       -0.83772
  H      -6.87913       -1.28431       -1.42895
  C      -5.58052       -1.98787        0.18674
  H      -6.17028       -2.83868        0.53173
  C      -1.00054        1.20109        0.44848
  C      -0.62998       -0.14395        0.09694
  N      -1.68439       -0.98423       -0.03239
  C      -1.50204       -2.38331       -0.32903
  H      -0.82293       -2.87876        0.38381
  H      -2.47392       -2.88196       -0.27098
  H      -1.10788       -2.56456       -1.34131
  C      -3.95850       -2.44170        1.89934
  C      -5.46162        0.81134       -2.13352
  H      -6.09053        1.63920       -1.76849
  H      -4.54255        1.25687       -2.53576
  H      -5.99576        0.32479       -2.96374
  H      -3.99750       -3.52601        1.71121
  H      -2.92240       -2.17575        2.13703
  H      -4.57790       -2.23464        2.78528
  C      -2.32425        1.43280        0.49298
  N      -3.54343        1.87026        0.46305
  C      -4.04782        3.18364        0.14587
  H      -3.79958        3.89761        0.94411
  H      -3.62736        3.56798       -0.79755
  H      -5.13742        3.14180        0.05285

     66
INT47 : Total energy including ZPVE: -1502.0641 a. u.
Total free energy including ZPVE: -1502.1382 a. u.

  N       1.94813       -1.09176        0.42158
  N       0.33674        2.04566        0.66368
  N       2.71572        1.44491        0.60166
  C       0.97221       -0.16071        0.33350
  C       1.41446        1.21320        0.51397
  Cr      3.77859       -0.26886        0.17094
  N       5.44198        0.62297       -0.58755
  N       5.02378       -1.88398        0.00186
  C       6.44772       -0.23080       -0.82433
  H       7.37930        0.10957       -1.28365
  C       6.22999       -1.56355       -0.48730
  H       6.99995       -2.32900       -0.61481
  C       1.58296       -2.46320        0.67977
  C       3.20998        2.70530        1.09956
  C       0.26517        3.44480        0.31405
  H       0.61005       -2.53250        1.18408
  H       1.53049       -3.07342       -0.23541
  H       2.33433       -2.92311        1.33205
  H       2.63431        3.05097        1.97198
  H       4.25099        2.57709        1.41652
  H       3.19820        3.51094        0.34708
  H       1.07658        4.01872        0.76447
  H       0.28259        3.59714       -0.77768
  H      -0.68385        3.83813        0.69478
  C       5.62684        1.99519       -0.99336
  C       4.81601       -3.26139        0.37468
  H       5.95545        2.62852       -0.15398
  H       6.37719        2.09006       -1.79262
  H       4.68182        2.41308       -1.36183
  H       4.53530       -3.34565        1.43472
  H       4.00364       -3.71374       -0.21116
  H       5.72112       -3.86787        0.22105
  Cr     -3.29267        0.01227       -0.24322
  N      -3.27279        0.15256       -2.18776
  N      -4.47270       -1.57408       -0.73499
  C      -3.87998       -0.85225       -2.85394
  H      -3.86546       -0.88917       -3.94463
  C      -4.50868       -1.79834       -2.06208
  H      -4.99925       -2.68690       -2.46954
  C      -0.83880        1.24270        0.46951
  C      -0.46023       -0.12584        0.24551
  N      -1.46151       -0.97584       -0.05043
  C      -1.19597       -2.22850       -0.71284
  H      -1.17797       -3.08584       -0.01889
  H      -1.99663       -2.42224       -1.43937
  H      -0.24244       -2.22235       -1.26225
  C      -4.98221       -2.60943        0.12803
  C      -2.60355        1.17820       -2.94939
  H      -3.27075        2.02791       -3.16515
  H      -1.74619        1.56519       -2.38198
  H      -2.23111        0.79244       -3.91044
  H      -5.50630       -3.39953       -0.43264
  H      -4.16486       -3.08782        0.69283
  H      -5.68318       -2.19666        0.86711
  C      -2.15663        1.50742        0.32732
  N      -3.31344        2.04282        0.09808
  C      -3.57652        3.34096       -0.47737
  H      -3.47214        4.13156        0.28242
  H      -2.89259        3.58384       -1.30826
  H      -4.60395        3.37124       -0.85529
  C      -3.68949       -0.25057        1.80374
  N      -3.85362       -0.38185        2.96084
  C      -4.02695       -0.50882        4.34986
  H      -3.12291       -0.18049        4.87299
  H      -4.87105        0.10531        4.68062
  H      -4.22678       -1.55350        4.60950

     66
INT48 : Total energy including ZPVE: -1502.0691 a. u.
Total free energy including ZPVE: -1502.1387 a. u.

  N      -1.83152       -1.08659        0.32952
  N      -0.18503        2.03612        0.22550
  N      -2.54943        1.43584       -0.07222
  C      -0.84002       -0.17270        0.37244
  C      -1.26613        1.18856        0.14322
  Cr     -3.65743       -0.30232       -0.04468
  N      -5.54443        0.40995        0.19066
  N      -4.72433       -1.94149       -0.55617
  C      -6.48997       -0.50065       -0.08320
  H      -7.54998       -0.26770        0.04576
  C      -6.05057       -1.75072       -0.51509
  H      -6.74176       -2.53949       -0.82205
  C      -1.64916       -2.39798        0.90458
  C      -2.98978        2.73390       -0.53452
  C      -0.26679        3.42537        0.64189
  H      -1.30825       -3.14169        0.16885
  H      -0.92716       -2.38787        1.73333
  H      -2.61256       -2.75046        1.29433
  H      -2.32615        3.13891       -1.31227
  H      -3.98731        2.62837       -0.97367
  H      -3.06592        3.48115        0.26993
  H      -0.64807        4.06767       -0.15701
  H      -0.89946        3.54569        1.53229
  H       0.74512        3.75749        0.89015
  C      -5.97594        1.69132        0.69601
  C      -4.23931       -3.21085       -1.04397
  H      -6.15616        2.41175       -0.11820
  H      -6.90496        1.61432        1.28032
  H      -5.20230        2.12152        1.34350
  H      -3.27575       -3.07650       -1.55021
  H      -4.07686       -3.92646       -0.22258
  H      -4.93900       -3.67359       -1.75545
  Cr      3.30790       -0.16488        0.12286
  N       4.53005       -1.63151        0.60989
  N       3.66417       -0.95592       -1.69354
  C       4.97975       -2.36501       -0.41793
  H       5.67989       -3.18728       -0.25723
  C       4.50676       -1.99177       -1.67639
  H       4.80518       -2.49563       -2.59897
  C       0.92515        1.24764        0.62161
  C       0.57822       -0.12892        0.60551
  N       1.59140       -1.04873        0.57722
  C       1.34733       -2.39310        0.11174
  H       0.61297       -2.43441       -0.70977
  H       2.29047       -2.81047       -0.25841
  H       0.99365       -3.05599        0.91563
  C       3.09928       -0.52165       -2.94671
  C       4.91101       -1.98264        1.95549
  H       5.37605       -1.12850        2.46454
  H       4.02473       -2.26938        2.54098
  H       5.62083       -2.82256        1.97236
  H       3.47859       -1.10856       -3.79636
  H       2.00301       -0.62293       -2.91852
  H       3.31796        0.54131       -3.11105
  C       2.29718        1.67216        0.64387
  N       3.15445        1.12531        1.60084
  C       2.60877        0.77543        2.89552
  H       1.92088        1.54826        3.26996
  H       2.06613       -0.18601        2.89353
  H       3.44234        0.68569        3.60258
  C       2.97911        1.86877       -0.58884
  N       3.11997        2.54200       -1.63477
  C       2.62781        3.90487       -1.68611
  H       3.42793        4.57128       -2.03009
  H       1.81559        3.96986       -2.42289
  H       2.25568        4.26801       -0.71297

     66
INT49 : Total energy including ZPVE: -1502.0720 a. u.
Total free energy including ZPVE: -1502.1410 a. u.

  C       0.48556       -0.96118       -0.35732
  N      -1.96442       -1.16716        0.44748
  N       0.13767        1.11822       -1.29266
  N      -2.20101        1.29650       -0.55061
  C      -0.87106       -0.64421       -0.14967
  C      -1.04262        0.67632       -0.71773
  Cr     -3.62033       -0.05756        0.16125
  N      -5.32586        1.06330        0.29510
  N      -5.01176       -1.52232        0.24978
  C      -6.43558        0.31382        0.36314
  H      -7.41873        0.78030        0.46637
  C      -6.27190       -1.06678        0.30857
  H      -7.11981       -1.75571        0.29401
  C      -1.81118       -2.34550        1.25579
  C      -2.33124        2.69348       -0.89772
  C       0.22655        1.98403       -2.45040
  H      -1.72407       -3.26937        0.65760
  H      -0.91731       -2.28642        1.89811
  H      -2.68640       -2.46132        1.90476
  H      -2.74749        2.84628       -1.90575
  H      -3.01564        3.17787       -0.19425
  H      -1.37175        3.22643       -0.84166
  H      -0.75013        2.05025       -2.93749
  H       0.56361        2.99934       -2.19806
  H       0.93782        1.55362       -3.16422
  C      -5.49215        2.49113        0.40794
  C      -4.82413       -2.94880        0.13111
  H      -5.29307        2.99734       -0.54870
  H      -6.51034        2.76286        0.72413
  H      -4.79277        2.90683        1.14706
  H      -4.64469       -3.41845        1.11098
  H      -5.69971       -3.44115       -0.31758
  H      -3.95176       -3.16601       -0.49645
  Cr      2.87053        0.23222        0.37151
  N       2.52934        1.90579        1.35009
  N       4.28890        0.11233        1.71802
  C       3.44478        2.17333        2.30070
  H       3.39815        3.10354        2.87017
  C       4.40461        1.19310        2.50877
  H       5.19056        1.26930        3.26161
  C       1.11182        0.13491       -1.00657
  N       1.36113       -2.03471       -0.34906
  C       1.21537       -3.28933        0.33787
  H       0.31206       -3.81684        0.00788
  H       2.09977       -3.88377        0.09654
  H       1.16318       -3.14957        1.42648
  C       5.23777       -0.96901        1.85400
  C       1.48113        2.86191        1.10234
  H       0.49034        2.41228        1.25939
  H       1.57158        3.73857        1.76038
  H       1.50938        3.21631        0.05886
  H       4.88070       -1.84218        1.29488
  H       6.22168       -0.69052        1.44688
  H       5.37641       -1.26136        2.90587
  C       2.40359       -0.28751       -1.51958
  N       3.56892        0.48091       -1.46300
  C       3.53278        1.83023       -1.97275
  H       3.52817        1.83431       -3.07514
  H       2.66985        2.43701       -1.63762
  H       4.43998        2.34826       -1.64202
  C       2.55908       -1.68917       -1.03854
  N       3.56807       -2.49546       -1.00158
  C       4.72243       -2.20307       -1.81759
  H       4.48424       -1.67510       -2.75221
  H       5.44864       -1.57360       -1.28267
  H       5.22216       -3.14918       -2.06346

     66
INT50 : Total electronic energy: -1502.6505 a. u.
Total energy including ZPVE: -1502.1053 a. u.
Total free energy including ZPVE: -1502.1759 a. u.

  C       0.01168        0.71897        0.13181
  N      -2.46947        1.13449       -0.52026
  N      -0.37570       -1.46759        0.73573
  N      -2.74686       -1.46715        0.04442
  C      -1.37280        0.48367       -0.08107
  C      -1.56508       -0.90036        0.26562
  Cr     -4.14681        0.03109       -0.26229
  N      -5.90225       -1.01082       -0.36613
  N      -5.47964        1.51975        0.08398
  C      -6.98055       -0.24136       -0.16433
  H      -7.98688       -0.66530       -0.21847
  C      -6.75531        1.10539        0.10601
  H      -7.56713        1.79518        0.34949
  C      -2.31351        2.43156       -1.12022
  C      -2.87858       -2.90442        0.09253
  C      -0.36416       -2.44285        1.81472
  H      -1.85018        3.16693       -0.43926
  H      -1.69309        2.39065       -2.03150
  H      -3.29317        2.82190       -1.41410
  H      -3.30462       -3.26450        1.04261
  H      -3.55625       -3.23396       -0.70315
  H      -1.91487       -3.41054       -0.05981
  H      -1.38714       -2.63523        2.14549
  H       0.09156       -3.39332        1.51030
  H       0.19626       -2.04757        2.66971
  C      -6.13226       -2.39478       -0.69704
  C      -5.22699        2.89809        0.43240
  H      -5.79281       -3.06230        0.10891
  H      -7.19739       -2.60267       -0.87933
  H      -5.57823       -2.67673       -1.60406
  H      -5.24705        3.55372       -0.45315
  H      -5.97105        3.28451        1.14508
  H      -4.23509        2.99579        0.88840
  Cr      3.98435        0.03074        0.05084
  N       4.18274       -1.42146       -1.26222
  N       5.87600        0.25160       -0.41376
  C       5.41283       -1.52784       -1.80998
  H       5.62974       -2.27317       -2.57648
  C       6.34365       -0.62692       -1.32544
  H       7.38962       -0.60762       -1.63637
  C       0.58395       -0.44800        0.64138
  N       0.95604        1.74172        0.12429
  C       1.00574        2.83683       -0.81795
  H       0.69724        3.79126       -0.36952
  H       2.03168        2.93887       -1.19141
  H       0.35235        2.62709       -1.66882
  C       6.78816        1.21055        0.15897
  C       3.14379       -2.30208       -1.74100
  H       3.08451       -2.31770       -2.84031
  H       3.30300       -3.33788       -1.40114
  H       2.16881       -1.97577       -1.35486
  H       6.84394        2.13023       -0.44561
  H       6.44708        1.49860        1.16095
  H       7.80798        0.80676        0.25026
  C       1.92943       -0.17508        1.03671
  N       3.00859       -0.88337        1.48831
  C       2.86260       -2.28870        1.75195
  H       2.40666       -2.46595        2.73909
  H       2.25075       -2.82168        1.00172
  H       3.85570       -2.75015        1.76282
  C       2.12930        1.22071        0.69131
  N       3.36842        1.76082        0.65507
  C       3.66352        3.12342        1.01002
  H       3.68610        3.24650        2.10423
  H       4.65283        3.38965        0.62271
  H       2.94076        3.85369        0.61602

     42
TS1 : Total energy including ZPVE: -971.2000 a. u.
Total free energy including ZPVE: -971.2538 a. u.

  Cr     -0.00357       -0.36011       -0.61964
  Cr      0.10168        1.03740        0.58905
  N       1.72951       -1.10526       -0.85326
  N       1.89512        1.00387        1.21629
  N      -1.14367       -1.90206       -0.14481
  N      -1.90850        0.65333       -0.17555
  C       2.86678       -0.67245       -0.25692
  H       3.80833       -1.12669       -0.57834
  C       2.93789        0.28662        0.72968
  H       3.92379        0.48677        1.15858
  C      -2.40856       -1.59871        0.26663
  H      -3.05302       -2.39904        0.64430
  C      -2.83329       -0.30438        0.18184
  H      -3.87730       -0.01400        0.31916
  C      -2.51474        1.89043       -0.64932
  C       2.20654        1.82248        2.37701
  C       1.90388       -2.09228       -1.90449
  C      -0.63121       -3.17797        0.29434
  H       0.92163       -2.42956       -2.25754
  H       2.44504       -1.67225       -2.76465
  H       2.46288       -2.97007       -1.54477
  H      -0.27963       -3.15974        1.34295
  H      -1.40072       -3.96445        0.21961
  H       0.22316       -3.48383       -0.32068
  H      -1.76700        2.68381       -0.74701
  H      -2.98257        1.75829       -1.63834
  H      -3.29618        2.23427        0.04753
  H       2.26357        1.21192        3.29080
  H       3.16533        2.34559        2.25191
  H       1.42363        2.57410        2.52806
  C      -0.74982        0.46129        2.33233
  C       0.31518        1.39565       -1.44977
  N       0.45586        2.27084       -2.32119
  N      -1.39708       -0.15853        3.10175
  C       0.10553        2.07815       -3.71340
  C      -2.18073       -1.04291        3.86059
  H      -0.20995        1.04438       -3.93374
  H      -0.71289        2.75976       -3.98116
  H       0.96108        2.33863       -4.34873
  H      -3.23442       -0.74695        3.81517
  H      -2.08630       -2.05974        3.45968
  H      -1.85800       -1.03931        4.90763

     42
TS2 : Total energy including ZPVE: -971.2183 a. u.
Total free energy including ZPVE: -971.2713 a. u.

  Cr     -0.04040       -0.57609       -0.48289
  Cr      0.61819        1.06818        0.14814
  N       1.56406       -1.58586       -0.80226
  N       2.39645        0.71087        0.67220
  N      -0.80182       -1.69026        0.86692
  N      -1.80441       -0.58015       -1.24906
  C       2.83170       -1.40707       -0.36378
  H       3.56559       -2.18554       -0.59132
  C       3.23983       -0.31250        0.35601
  H       4.28725       -0.23004        0.65450
  C      -1.76893       -2.39295        0.22136
  H      -2.07018       -3.38710        0.56229
  C      -2.32942       -1.78271       -0.89119
  H      -3.14942       -2.22831       -1.46114
  C      -2.58227        0.31757       -2.05784
  C       2.99753        1.81789        1.39352
  C       1.28784       -2.87455       -1.41105
  C      -0.25577       -2.16545        2.10821
  H       1.36017       -3.69747       -0.68195
  H       0.26770       -2.88834       -1.81895
  H       1.98242       -3.08649       -2.23761
  H       0.34956       -1.37178        2.56148
  H      -1.04567       -2.45542        2.81953
  H       0.40330       -3.03765        1.96262
  H      -3.07295        1.08610       -1.43769
  H      -1.93404        0.83539       -2.77700
  H      -3.36862       -0.21844       -2.61137
  H       3.25897        1.53682        2.42496
  H       3.90772        2.18487        0.89518
  H       2.28662        2.65523        1.45463
  C      -0.88328        1.21604        1.33442
  C       0.37878        1.42703       -1.85271
  N      -0.04680        2.40763       -1.19339
  N      -1.87692        1.27557        2.00213
  C      -0.88761        3.54406       -1.46772
  C      -2.78064        0.62421        2.87838
  H      -1.07347        3.63976       -2.54444
  H      -1.84000        3.41185       -0.93876
  H      -0.41943        4.46032       -1.09341
  H      -3.62281        1.27826        3.12643
  H      -3.16355       -0.28285        2.39414
  H      -2.27652        0.33652        3.81034

     42
TS3 : Total energy including ZPVE: -971.2092 a. u.
Total free energy including ZPVE: -971.2626 a. u.

  Cr     -0.41725        0.48769       -0.30108
  Cr      0.98515       -0.25301        0.62370
  N       0.28745        2.11506       -0.98695
  N       2.44053        0.97128        0.46823
  N      -1.59421       -0.60688       -1.36602
  N      -1.91434        0.86754        0.82212
  C       1.54067        2.65311       -0.97102
  H       1.71080        3.56227       -1.55246
  C       2.58103        2.09695       -0.28085
  H       3.56742        2.56478       -0.33699
  C      -2.78307        0.04189       -1.20348
  H      -3.55468       -0.01985       -1.97789
  C      -2.94904        0.82211       -0.06998
  H      -3.83777        1.44205        0.08188
  C      -2.14062        1.43045        2.12695
  C       3.66789        0.47676        1.07074
  C      -0.70489        2.92527       -1.67477
  C      -1.54165       -1.71523       -2.28362
  H      -0.33668        3.26564       -2.65428
  H      -1.62370        2.34694       -1.83819
  H      -0.97239        3.81366       -1.08261
  H      -0.55141       -1.77889       -2.74659
  H      -1.73105       -2.67411       -1.77587
  H      -2.29301       -1.60456       -3.08176
  H      -2.55024        0.68548        2.83085
  H      -1.19620        1.79408        2.54384
  H      -2.85272        2.27026        2.08860
  H       4.41116        0.18513        0.31281
  H       4.12291        1.23530        1.72522
  H       3.45250       -0.40509        1.68812
  C       0.99240       -1.88624       -0.25136
  C       0.36968       -0.79376        2.64182
  N      -0.62818       -1.39204        2.41715
  N       1.07259       -2.99682       -0.76109
  C      -1.76372       -2.14035        2.04826
  C       1.67013       -3.45229       -1.98821
  H      -2.25971       -2.53300        2.94224
  H      -2.44614       -1.49419        1.48258
  H      -1.43962       -2.96826        1.40687
  H       2.43673       -4.20421       -1.76807
  H       0.90727       -3.94038       -2.60800
  H       2.12749       -2.63431       -2.56417

     42
TS4 : Total energy including ZPVE: -971.2128 a. u.
Total free energy including ZPVE: -971.2678 a. u.

  Cr      0.67181       -0.69096       -0.15440
  Cr     -0.47513        0.64809        0.57143
  N      -2.30748        1.13530        0.17446
  N       0.02805        2.42517        0.08908
  N       0.77409       -0.32151       -2.03362
  N       2.61348       -0.39277       -0.22177
  C      -2.27170        2.43180        0.58553
  H      -3.17227        2.91104        0.98436
  C      -1.05193        3.10122        0.55898
  H      -0.95630        4.11462        0.96150
  C       2.02542       -0.58955       -2.46561
  H       2.23076       -0.75277       -3.52602
  C       3.01812       -0.60073       -1.48935
  H       4.07756       -0.71318       -1.73748
  C       3.59875        0.03463        0.74370
  C       1.27608        3.11439       -0.10293
  C      -3.57939        0.54484       -0.13273
  C      -0.27049       -0.03287       -2.98309
  H      -3.66781       -0.44701        0.32883
  H      -4.41581        1.16559        0.22522
  H      -3.70593        0.41290       -1.22041
  H       0.13393        0.41425       -3.90212
  H      -0.82890       -0.94210       -3.25898
  H      -0.98292        0.67148       -2.53540
  H       3.14247        0.07379        1.73633
  H       4.45354       -0.65964        0.78001
  H       3.99576        1.03313        0.50073
  H       1.11698        4.12617       -0.50431
  H       1.84017        3.20440        0.83938
  H       1.89764        2.55424       -0.81043
  C       0.35452       -0.25226        1.98027
  C      -0.98353       -1.66927       -0.35301
  N      -1.97534       -2.29856       -0.54717
  N       1.06677       -1.04196        2.62208
  C      -3.18468       -2.98041       -0.72669
  C       0.66356       -2.30956        3.18904
  H      -3.65390       -3.20178        0.24072
  H      -3.88351       -2.37373       -1.31776
  H      -3.02069       -3.92767       -1.25573
  H       1.44168       -3.05806        3.00473
  H       0.56403       -2.20279        4.27637
  H      -0.29206       -2.66733        2.77554

     42
TS5 : Total energy including ZPVE: -971.1992 a. u.
Total free energy including ZPVE: -971.2533 a. u.

  Cr      0.18225        0.42904        0.80175
  Cr     -0.06386       -0.89256       -0.52680
  N       1.76427       -1.76870       -0.37750
  N       0.83689       -0.08293       -2.07371
  N       1.76991        1.47753        0.92213
  N      -0.78493        2.07469        0.72696
  C       2.62021       -1.36530       -1.32426
  H       3.63940       -1.75852       -1.37521
  C       2.13967       -0.39736       -2.20201
  H       2.77086        0.11744       -2.92910
  C       1.32921        2.55504        1.62533
  H       2.00931        3.12729        2.26382
  C      -0.02296        2.86306        1.52591
  H      -0.47708        3.67376        2.10354
  C      -2.11424        2.48958        0.37070
  C       0.38187        1.11897       -2.73508
  C       2.15261       -2.84074        0.50291
  C       3.17103        1.35971        0.62525
  H       1.27098       -3.44978        0.75414
  H       2.91208       -3.50039        0.05446
  H       2.54832       -2.45999        1.45715
  H       3.40578        1.81067       -0.35197
  H       3.78775        1.86311        1.38654
  H       3.46318        0.30471        0.57431
  H      -2.18332        2.66941       -0.71401
  H      -2.84402        1.70927        0.61976
  H      -2.39790        3.41880        0.88699
  H       0.30874        1.93890       -2.00130
  H       1.07032        1.43293       -3.53421
  H      -0.61561        0.96855       -3.16441
  C      -1.84512       -0.49778       -1.02512
  C      -0.90719       -0.90362        1.65118
  N      -1.62069       -1.61335        2.34429
  N      -3.02717       -0.34486       -1.22610
  C      -2.06397       -2.97267        2.31296
  C      -3.97068        0.23941       -2.11615
  H      -1.95226       -3.42817        3.30350
  H      -3.12870       -3.00845        2.05164
  H      -1.50561       -3.57540        1.57874
  H      -3.48404        0.74889       -2.96014
  H      -4.64204       -0.53171       -2.51028
  H      -4.58812        0.96667       -1.57501

     42
TS6 : Total energy including ZPVE: -971.2072 a. u.
Total free energy including ZPVE: -971.2603 a. u.

  Cr      0.03451       -0.56028       -0.78671
  Cr      0.15371        1.16928        0.14865
  N       1.87438        0.40502       -1.05389
  N       1.55548        1.24415        1.45273
  N       0.78239       -2.27876        0.01978
  N      -1.60196       -1.60795       -0.62087
  C       2.95746        0.35713       -0.20383
  H       3.93637        0.06755       -0.59387
  C       2.77130        0.73070        1.09401
  H       3.55645        0.63453        1.84766
  C      -0.08996       -3.27376       -0.10740
  H       0.19788       -4.30888        0.10078
  C      -1.40034       -2.91854       -0.45102
  H      -2.21788       -3.63884       -0.51848
  C      -2.95869       -1.13307       -0.76107
  C       1.38945        1.56625        2.85303
  C       2.23697        0.53946       -2.45769
  C       2.09880       -2.59964        0.50703
  H       1.34683        0.45918       -3.09126
  H       2.70846        1.51220       -2.66741
  H       2.94724       -0.24753       -2.76238
  H       2.38566       -1.90516        1.30648
  H       2.15033       -3.62983        0.89085
  H       2.85072       -2.48558       -0.28687
  H      -3.12921       -0.29514       -0.07154
  H      -3.13737       -0.76522       -1.78113
  H      -3.69101       -1.92368       -0.54080
  H       1.14867        0.67428        3.45606
  H       2.30576        2.01366        3.26890
  H       0.57064        2.28168        2.98405
  C      -1.25493        1.01416        1.33343
  C      -0.82419        0.88055       -1.64812
  N      -1.12201        2.05460       -1.88500
  N      -2.18835        0.71766        2.06229
  C      -2.30039        2.84769       -1.66255
  C      -2.36549       -0.35506        3.00540
  H      -3.00609        2.69869       -2.49001
  H      -2.78318        2.56432       -0.71569
  H      -2.03561        3.90776       -1.62970
  H      -2.45928        0.05098        4.01965
  H      -3.29445       -0.89252        2.77965
  H      -1.52781       -1.06680        2.97583

     42
TS7 : Total energy including ZPVE: -971.2371 a. u.
Total free energy including ZPVE: -971.2942 a. u.

  Cr     -1.23104        0.40300        0.06709
  Cr      1.52541        0.04139       -0.07744
  N       2.90397       -1.16724       -0.74740
  N       2.97538        0.74997        1.14372
  N      -1.99426       -0.71445        1.47676
  N      -3.15632        0.44830       -0.43870
  C       3.92578       -0.29782       -0.75098
  H       4.71770       -0.35435       -1.50621
  C       3.94872        0.71750        0.23144
  H       4.75240        1.46468        0.21750
  C      -3.32515       -0.90050        1.42821
  H      -3.84203       -1.49757        2.18091
  C      -3.95811       -0.27262        0.36399
  H      -5.03191       -0.33839        0.17478
  C      -3.74644        1.16575       -1.54007
  C       3.02484        1.75345        2.17406
  C       2.96720       -2.33479       -1.58875
  C      -1.22694       -1.32570        2.53370
  H       1.96540       -2.76169       -1.68434
  H       3.36958       -2.10451       -2.58840
  H       3.61801       -3.09565       -1.13456
  H      -1.80176       -1.40890        3.46782
  H      -0.87990       -2.32838        2.24041
  H      -0.32613       -0.72771        2.73218
  H      -3.09499        1.11301       -2.42281
  H      -4.72980        0.75825       -1.81993
  H      -3.87945        2.23214       -1.29874
  H       4.00437        1.77212        2.67509
  H       2.82811        2.76220        1.77590
  H       2.26114        1.54224        2.93013
  C       0.39695        1.55567       -0.32322
  C       0.05121       -1.23665       -0.33400
  N      -0.21246       -2.42950       -0.59839
  N      -0.63348        2.22160       -0.62746
  C      -1.53873       -2.92850       -0.89559
  C      -0.82692        3.49241       -1.27961
  H      -1.50547       -3.52499       -1.81568
  H      -1.85960       -3.60066       -0.08820
  H      -2.28653       -2.12561       -1.00359
  H      -1.28963        3.33689       -2.26216
  H      -1.51213        4.10863       -0.68658
  H       0.12327        4.02280       -1.40991

     42
TS8 : Total energy including ZPVE: -971.2407 a. u.
Total free energy including ZPVE: -971.2974 a. u.

  Cr      1.77533        0.10636        0.32036
  Cr     -1.64110       -0.00821        0.25485
  N      -2.32942       -1.50372       -0.89280
  N      -3.17343        0.91038       -0.67477
  N       3.28141       -1.14862       -0.27593
  N       3.05205        1.40401       -0.60519
  C      -3.40776       -1.19349       -1.62635
  H      -3.85921       -1.91797       -2.30713
  C      -3.87518        0.11053       -1.48941
  H      -4.75539        0.48442       -2.01825
  C       4.25424       -0.54980       -0.96872
  H       5.10137       -1.11944       -1.36162
  C       4.13164        0.83099       -1.14546
  H       4.87579        1.42287       -1.68600
  C       2.88500        2.82873       -0.74592
  C       0.39649       -0.84849        1.12601
  N      -0.71916       -1.24071        1.59936
  C       0.28380        1.11058        0.76904
  N      -0.83477        1.62018        1.13459
  C      -0.98362       -2.56431        2.11734
  C      -1.01952        3.01334        1.46964
  H      -0.32966       -3.32333        1.66543
  H      -0.82607       -2.57188        3.20289
  H      -2.02905       -2.82604        1.92551
  H      -1.98902        3.15167        1.95755
  H      -0.23214        3.35172        2.15449
  H      -0.98992        3.65048        0.57353
  C      -3.60800        2.27505       -0.51776
  C      -1.73499       -2.80752       -1.07002
  C       3.36530       -2.57065       -0.05914
  H      -0.65577       -2.75685       -0.87460
  H      -2.16038       -3.54724       -0.37362
  H      -1.87934       -3.18912       -2.09118
  H       3.30027       -2.80329        1.01282
  H       2.52689       -3.09019       -0.54683
  H       4.30346       -2.99655       -0.44765
  H       2.77162        3.30356        0.23882
  H       3.73835        3.29931       -1.25835
  H       1.97282        3.05911       -1.31508
  H      -4.53262        2.47833       -1.07826
  H      -3.79705        2.50823        0.53965
  H      -2.83758        2.97633       -0.86947

     42
TS9 : Total energy including ZPVE: -971.2406 a. u.
Total free energy including ZPVE: -971.2977 a. u.

  Cr     -1.75259        0.00077        0.05950
  Cr      1.79463        0.04176        0.18707
  N      -2.57806       -1.56867       -0.84715
  N      -3.70556        0.53636        0.02735
  N       3.49500       -0.95736       -0.23697
  N       2.93399        1.53837       -0.53162
  C      -3.89763       -1.48415       -1.07188
  H      -4.43079       -2.27762       -1.59918
  C      -4.51505       -0.33900       -0.58126
  H      -5.58870       -0.15304       -0.66801
  C       4.47618       -0.18547       -0.72199
  H       5.44747       -0.60609       -0.99375
  C       4.17211        1.16631       -0.87821
  H       4.88740        1.89279       -1.27184
  C       2.56438        2.92352       -0.67472
  C      -4.28673        1.72843        0.58929
  C      -1.88387       -2.74318       -1.31957
  C       3.75877       -2.36468       -0.05480
  H      -1.52058       -3.34478       -0.47495
  H      -2.52936       -3.37658       -1.94644
  H      -1.00113       -2.45734       -1.90527
  H       4.20104       -2.56537        0.93419
  H       2.81958       -2.92538       -0.11450
  H       4.45345       -2.75564       -0.81353
  H       1.61975        3.01438       -1.22933
  H       2.40680        3.39269        0.30828
  H       3.33282        3.50307       -1.20813
  H      -4.03172        2.61931       -0.00638
  H      -5.38417        1.66826        0.64927
  H      -3.90291        1.90134        1.60456
  C      -0.01214        0.99399        0.52824
  N      -1.00932        1.77046        0.37423
  C      -1.09073        3.20927        0.44405
  H      -1.45582        3.60424       -0.51129
  H      -1.80816        3.49962        1.22017
  H      -0.11332        3.64879        0.67288
  C      -0.28319       -0.94147        0.57263
  N       0.76564       -1.56209        0.98706
  C       0.90458       -2.10382        2.33046
  H       0.14231       -2.87121        2.51853
  H       1.89206       -2.56623        2.43267
  H       0.80306       -1.32371        3.10068

     48
TS10 : Total energy including ZPVE: -1103.9358 a. u.
Total free energy including ZPVE: -1103.9968 a. u.

  Cr      2.31656        0.25424        0.12291
  Cr     -2.16444       -0.25153       -0.00835
  N      -3.45694       -1.56284       -0.84656
  N      -3.93177        0.50420        0.64815
  N       4.04916       -0.21067       -0.77675
  N       3.07277       -1.08758        1.44655
  C      -4.74349       -1.29749       -0.58124
  H      -5.54257       -1.90884       -1.00775
  C      -4.99582       -0.20220        0.23899
  H      -6.00556        0.08011        0.54720
  C       4.83599       -1.01988       -0.06465
  H       5.82937       -1.30206       -0.42306
  C       4.31150       -1.48331        1.14785
  H       4.87215       -2.14258        1.81593
  C       2.47275       -1.53751        2.67762
  C       0.60283       -0.46053       -0.23579
  N      -0.39069       -1.30628       -0.35728
  C       0.38760        0.88360        0.17564
  N      -0.85456        1.27107        0.50804
  C      -0.08609       -2.71249       -0.54320
  C      -1.00022        2.50517        1.25585
  H      -0.73690       -3.32652        0.09320
  H      -0.25585       -3.02566       -1.58301
  H       0.96072       -2.92750       -0.28833
  H      -1.25788        2.27730        2.30080
  H      -0.07357        3.09397        1.26295
  H      -1.80717        3.12804        0.84938
  C      -4.17658        1.62605        1.51931
  C      -3.16545       -2.65961       -1.73634
  C       4.50413        0.26404       -2.06096
  H      -2.37898       -2.37593       -2.44738
  H      -2.79918       -3.53917       -1.18569
  H      -4.05153       -2.96713       -2.31146
  H       4.59792        1.35791       -2.05925
  H       5.47527       -0.17110       -2.33966
  H       3.77469        0.00713       -2.84042
  H       3.09562       -2.28387        3.19308
  H       2.31051       -0.69727        3.36799
  H       1.48813       -1.98318        2.47986
  H      -5.21500        1.64390        1.88229
  H      -3.51417        1.59349        2.39503
  H      -3.98402        2.58084        1.00737
  C       1.53540        1.90159       -0.48303
  N       1.32492        3.00048       -1.02698
  C       0.10404        3.68061       -1.35492
  H      -0.04179        4.54718       -0.69570
  H       0.17615        4.06423       -2.37916
  H      -0.77720        3.02478       -1.28054

     54
TS11 : Total energy including ZPVE: -1236.6192 a. u.
Total free energy including ZPVE: -1236.6834 a. u.

  Cr      2.431640000      0.134089000      0.032763000
  Cr     -2.409617000     -0.209639000     -0.027625000
  N      -3.603444000     -1.841178000     -0.151925000
  N      -4.214966000      0.676071000     -0.163067000
  N       3.204050000     -1.183359000     -1.249505000
  N       2.722580000     -1.440241000      1.244180000
  C      -4.908907000     -1.539000000     -0.232647000
  H      -5.663977000     -2.328610000     -0.263794000
  C      -5.237690000     -0.188494000     -0.262925000
  H      -6.265161000      0.164918000     -0.378232000
  C       3.642772000     -2.313861000     -0.690929000
  H       4.146404000     -3.080742000     -1.284290000
  C       3.364257000     -2.461800000      0.669811000
  H       3.614715000     -3.363050000      1.234129000
  C       2.273723000     -1.601023000      2.604828000
  C       0.423116000     -0.115735000     -0.216951000
  N      -0.509289000     -1.031782000     -0.381453000
  C      -0.007376000      1.123843000      0.392203000
  N      -1.288747000      1.409848000      0.611256000
  C      -0.103885000     -2.358662000     -0.796777000
  C      -1.592852000      2.585133000      1.391450000
  H      -0.208768000     -3.077976000      0.029416000
  H      -0.742767000     -2.710047000     -1.617714000
  H       0.943479000     -2.365347000     -1.123937000
  H      -2.608883000      2.514252000      1.794066000
  H      -0.899795000      2.712410000      2.238567000
  H      -1.540323000      3.506103000      0.784740000
  C      -4.517661000      2.084834000     -0.229984000
  C      -3.246591000     -3.235853000     -0.074031000
  C       3.319275000     -1.020730000     -2.678430000
  H      -2.821905000     -3.599415000     -1.022031000
  H      -2.483970000     -3.396321000      0.699801000
  H      -4.113687000     -3.868241000      0.169237000
  H       2.325193000     -0.837023000     -3.109127000
  H       3.939231000     -0.149526000     -2.925406000
  H       3.752479000     -1.909962000     -3.160087000
  H       2.344488000     -2.645420000      2.942247000
  H       2.859781000     -0.979931000      3.296253000
  H       1.223968000     -1.284000000      2.691925000
  H      -5.390581000      2.289627000     -0.868328000
  H      -4.731570000      2.504694000      0.766547000
  H      -3.661014000      2.635708000     -0.636273000
  C       1.280649000      1.649322000      0.644215000
  N       2.298585000      1.680675000      1.456372000
  C       2.104503000      1.708427000      2.894069000
  H       1.237898000      1.105384000      3.215039000
  H       3.006332000      1.340972000      3.394948000
  H       1.936993000      2.742419000      3.224916000
  C       2.238315000      1.642018000     -1.228234000
  N       2.075004000      2.570236000     -1.985870000
  C       1.218062000      3.704843000     -2.097862000
  H       0.722894000      3.704438000     -3.075157000
  H       0.457361000      3.701192000     -1.302763000
  H       1.807958000      4.625242000     -2.024765000
 
     54
TS12 : Total energy including ZPVE: -1236.6489 a. u.
Total free energy including ZPVE: 1236.7119 a. u.

  Cr      2.33435       -0.19132        0.14069
  Cr     -2.38302       -0.17288        0.09837
  N      -3.72086       -1.68557        0.13619
  N      -4.07606        0.83108       -0.39104
  N       2.47037       -0.56329       -1.82826
  N       3.17175       -1.96664        0.18428
  C      -4.97435       -1.30163       -0.14443
  H      -5.80058       -2.01655       -0.11695
  C      -5.16026        0.04346       -0.45308
  H      -6.13175        0.44743       -0.74895
  C       3.07987       -1.71700       -2.11693
  H       3.24898       -2.02750       -3.15079
  C       3.46453       -2.48539       -1.01718
  H       3.96330       -3.45271       -1.10362
  C       3.42849       -2.73734        1.37471
  C       0.41342       -0.49051        0.40931
  N      -0.61951       -1.24398        0.07373
  C       0.13151        0.87194        0.76974
  N      -1.08011        1.37483        0.54756
  C      -0.35108       -2.54274       -0.51163
  C      -1.28376        2.78841        0.76638
  H      -0.49134       -3.34737        0.22693
  H      -1.04958       -2.73678       -1.33646
  H       0.67809       -2.60161       -0.89296
  H      -2.29793        2.96728        1.14101
  H      -0.56490        3.19687        1.49274
  H      -1.17186        3.36088       -0.16855
  C      -4.23681        2.21750       -0.75271
  C      -3.49991       -3.06481        0.49533
  C       1.95058        0.24845       -2.90019
  H      -3.13933       -3.65309       -0.36262
  H      -2.73422       -3.13539        1.27786
  H      -4.41723       -3.54473        0.86839
  H       0.84940        0.24238       -2.87672
  H       2.27172        1.29164       -2.78206
  H       2.27472       -0.11091       -3.88816
  H       3.96804       -3.66931        1.15162
  H       4.02370       -2.15811        2.09285
  H       2.48084       -2.99738        1.87056
  H      -5.09789        2.37327       -1.42002
  H      -4.38401        2.85526        0.13357
  H      -3.33899        2.58383       -1.26680
  C       1.43258        1.54652        1.05288
  N       2.35333        0.78605        1.81521
  C       1.91072        0.41386        3.13952
  H       0.83920        0.15220        3.18039
  H       2.48572       -0.45659        3.47536
  H       2.08524        1.22637        3.86235
  C       1.96285        2.33532        0.07793
  N       2.26434        3.15901       -0.78444
  C       1.98338        4.58127       -0.64858
  H       1.35196        4.89347       -1.48805
  H       1.48751        4.84030        0.29741
  H       2.92572        5.13343       -0.72468
 
     54
TS13 : Total energy including ZPVE: -1236.6522 a. u.
Total free energy including ZPVE: 1236.7157 a. u.

  Cr     -2.34274       -0.34059        0.12477
  Cr      2.35098       -0.20304       -0.16365
  N       3.70740       -1.64423       -0.58539
  N       4.04922        0.68775        0.50878
  N      -2.33147       -1.29251        1.89008
  N      -3.17724       -2.00533       -0.38641
  C       4.96334       -1.31374       -0.25063
  H       5.79652       -1.98813       -0.46497
  C       5.14275       -0.07677        0.36252
  H       6.11642        0.25893        0.72855
  C      -2.94366       -2.48404        1.86269
  H      -3.04872       -3.09274        2.76359
  C      -3.39964       -2.88253        0.61063
  H      -3.89608       -3.83363        0.41456
  C      -3.49160       -2.36743       -1.74646
  C      -0.46949       -0.45187       -0.31981
  N       0.60159       -1.23980       -0.27961
  C      -0.21941        0.96432       -0.39188
  N       1.03568        1.38912       -0.22666
  C       0.38212       -2.65258       -0.04602
  C       1.32347        2.80119       -0.31293
  H       0.43605       -3.22655       -0.98506
  H       1.15748       -3.05108        0.62201
  H      -0.60275       -2.83279        0.40714
  H       2.36647        2.94249       -0.61707
  H       0.68081        3.30968       -1.05031
  H       1.18949        3.31665        0.65266
  C       4.20569        1.94465        1.19863
  C       3.49619       -2.90415       -1.25442
  C      -1.71190       -0.84677        3.11216
  H       3.12469       -3.67324       -0.55943
  H       2.74020       -2.79545       -2.04272
  H       4.41984       -3.28611       -1.71501
  H      -2.02181       -1.44570        3.98160
  H      -0.61556       -0.90525        3.02737
  H      -1.96350        0.20344        3.31424
  H      -3.88798       -3.39068       -1.81036
  H      -4.23685       -1.68381       -2.17568
  H      -2.58985       -2.30694       -2.37301
  H       5.04888        1.92603        1.90590
  H       4.38076        2.77762        0.49817
  H       3.29551        2.18398        1.76275
  C      -1.46865        1.74535       -0.49085
  N      -2.60356        1.09800       -1.09117
  C      -2.65198        1.19478       -2.53020
  H      -1.70742        0.87482       -3.00838
  H      -3.45882        0.55299       -2.90475
  H      -2.86443        2.22261       -2.86826
  C      -1.64624        2.96178        0.05774
  N      -1.87426        4.00375        0.64424
  C      -1.67870        5.34904        0.14061
  H      -0.94679        5.85539        0.77917
  H      -1.33253        5.37449       -0.90094
  H      -2.62319        5.89535        0.22373

     54
TS14 : Total energy including ZPVE: -1236.6672 a. u.
Total free energy including ZPVE: 1236.7321 a. u.

  Cr     -2.40586       -0.43371        0.03163
  Cr      2.37872       -0.34826        0.01525
  N       3.55248       -1.90388       -0.55023
  N       4.20250        0.34331        0.58910
  N      -2.91167       -1.63259        1.47806
  N      -2.87374       -1.95750       -1.08711
  C       4.85650       -1.70324       -0.30767
  H       5.60448       -2.43660       -0.62048
  C       5.20066       -0.51809        0.33660
  H       6.22604       -0.29866        0.64539
  C      -3.83441       -2.47775        0.97318
  H      -4.54194       -3.00411        1.61868
  C      -3.81410       -2.65333       -0.41223
  H      -4.51052       -3.32107       -0.92560
  C      -2.63729       -2.24126       -2.48008
  C      -0.48106       -0.26466        0.03138
  N       0.52677       -1.15005        0.03015
  C      -0.06554        1.12091       -0.01936
  N       1.24437        1.35816       -0.02566
  C       0.21245       -2.55895        0.13974
  C       1.73772        2.70237       -0.20734
  H       0.09004       -3.02581       -0.85163
  H       1.03360       -3.08199        0.64610
  H      -0.71949       -2.72612        0.69773
  H       2.81419        2.66859       -0.40380
  H       1.25483        3.20414       -1.06184
  H       1.57357        3.33240        0.68044
  C       4.52664        1.53598        1.33401
  C       3.17993       -3.09642       -1.27057
  C      -2.70718       -1.54179        2.90148
  H       2.87754       -3.90668       -0.58837
  H       2.32146       -2.89118       -1.92233
  H       4.00237       -3.47616       -1.89590
  H      -1.70614       -1.13943        3.09395
  H      -3.43483       -0.87281        3.38610
  H      -2.78248       -2.52808        3.38145
  H      -2.41397       -3.30725       -2.63671
  H      -3.49940       -1.98208       -3.11478
  H      -1.77580       -1.65979       -2.82505
  H       5.34037        1.36706        2.05576
  H       4.83835        2.36181        0.67328
  H       3.64727        1.88237        1.89085
  C      -1.16060        2.08260       -0.06863
  N      -2.42450        1.45704       -0.09887
  C      -3.56862        2.33141       -0.12723
  H      -3.56905        2.98024       -1.02126
  H      -4.48869        1.73393       -0.14750
  H      -3.61174        2.99270        0.75382
  C      -1.04610        3.41698       -0.08912
  N      -1.03743        4.63514        0.08192
  C      -0.92968        5.58215       -1.01757
  H       0.02562        6.11252       -0.92405
  H      -0.98560        5.11299       -2.01046
  H      -1.72600        6.32738       -0.91963

     54
TS15 : Total energy including ZPVE: -1236.6327 a. u.
Total free energy including ZPVE: -1236.6975 a. u.

  Cr      2.32672       -0.57647        0.05392
  Cr     -2.44590       -0.34262       -0.04831
  N       3.05613       -1.92851       -1.05051
  N       2.81388       -1.58662        1.57733
  N      -4.17331        0.51833        0.56692
  N      -3.73753       -1.85972       -0.37699
  N      -0.63668       -1.24270       -0.10219
  N       2.34867        1.33199       -0.12288
  N      -1.25004        1.32305       -0.36806
  C       4.17239       -2.08294       -0.28971
  H       5.15339       -2.25213       -0.74623
  C       4.04503       -1.89956        1.09159
  H       4.92371       -1.92125        1.74480
  C      -5.23494       -0.29758        0.48205
  H      -6.22103        0.02222        0.82845
  C      -5.00579       -1.56186       -0.05284
  H      -5.81102       -2.28087       -0.22234
  C       0.41642       -0.40447       -0.17526
  C       1.12114        1.92011       -0.35972
  C       0.05825        0.97440       -0.37328
  C      -1.52677        2.61014       -0.74815
  C       3.53400        2.15780       -0.10979
  C      -0.34785       -2.64459        0.11826
  H      -2.50614        2.99417       -0.44896
  H      -1.22993        2.91411       -1.75858
  H       3.67258        2.70288       -1.05270
  H       3.51103        2.90385        0.69915
  H       4.40975        1.51398        0.04984
  H      -0.05387       -3.14692       -0.81850
  H       0.47998       -2.78153        0.82967
  H      -1.23496       -3.15541        0.50945
  C       2.51161       -1.70739        2.97661
  C       3.00860       -2.39915       -2.40716
  C      -4.37523        1.82240        1.14924
  C      -3.49169       -3.14102       -0.99468
  H      -4.66543        2.56729        0.39013
  H      -5.16070        1.81634        1.92023
  H      -3.44691        2.17491        1.61538
  H      -2.62391       -3.07867       -1.66191
  H      -3.26880       -3.91845       -0.24633
  H      -4.35421       -3.48538       -1.58491
  H       2.36629       -2.76130        3.25705
  H       3.31360       -1.29739        3.61101
  H       1.58568       -1.16757        3.19588
  H       2.15388       -1.94574       -2.91739
  H       3.92376       -2.14853       -2.96727
  H       2.88386       -3.49160       -2.43767
  H      -0.46913        3.31346       -0.09357
  C       0.83592        3.29396       -0.25182
  N       1.43656        4.37745       -0.52725
  C       0.94883        5.61667        0.02424
  H       1.63491        5.97236        0.80560
  H       0.92862        6.38754       -0.75607
  H      -0.05806        5.53350        0.46915

     54
TS16 : Total energy including ZPVE: -1236.6493 a. u.
Total free energy including ZPVE: -1236.7151 a. u.

  Cr      2.27113       -0.74466       -0.13678
  Cr     -2.46972       -0.28726       -0.02055
  N       2.96264       -2.44632       -0.67698
  N       2.78433       -1.11987        1.63269
  N      -4.16355        0.54614        0.72340
  N      -3.80028       -1.73713       -0.45559
  N      -0.69312       -1.18171       -0.15894
  N       2.41201        1.21800       -0.32198
  N      -1.24017        1.41733       -0.21566
  C       4.08525       -2.32153        0.08045
  H       5.05262       -2.68222       -0.28578
  C       3.99439       -1.63399        1.29573
  H       4.88388       -1.45505        1.90883
  C      -5.24409       -0.24140        0.59155
  H      -6.21248        0.05487        1.00234
  C      -5.05412       -1.44944       -0.07029
  H      -5.87704       -2.13478       -0.28808
  C       0.38257       -0.36953       -0.17880
  C       1.22973        1.87745       -0.28496
  C       0.09987        1.05311       -0.22583
  C      -1.74176        2.55354       -0.59435
  C       3.65113        1.95677       -0.23867
  C      -0.44723       -2.60708       -0.06862
  H      -2.81931        2.68728       -0.51552
  H      -1.13877        3.35795       -1.01663
  H       3.73194        2.73405       -1.01289
  H       3.78878        2.44478        0.74170
  H       4.48889        1.26050       -0.37205
  H      -0.27405       -3.05562       -1.06116
  H       0.43764       -2.82444        0.54834
  H      -1.31558       -3.11015        0.37316
  C       2.54459       -0.57580        2.94064
  C       2.95553       -3.36028       -1.78776
  C      -4.32555        1.76985        1.47214
  C      -3.58952       -2.96181       -1.18913
  H      -4.77351        2.57023        0.85940
  H      -4.96941        1.63469        2.35454
  H      -3.34958        2.13069        1.81686
  H      -2.76617       -2.83916       -1.90328
  H      -3.31482       -3.79404       -0.52147
  H      -4.48667       -3.26574       -1.74939
  H       2.43177       -1.37123        3.69187
  H       3.36524        0.08375        3.26955
  H       1.61911        0.00792        2.92025
  H       2.19914       -3.05505       -2.51774
  H       3.93175       -3.40490       -2.29720
  H       2.70585       -4.37904       -1.45455
  H       1.35697        3.72552        0.91056
  C       1.23903        3.35093       -0.13176
  N       1.18207        4.15596       -1.11403
  C       1.24908        5.56341       -0.81523
  H       1.37020        5.78960        0.26008
  H       2.08331        6.01182       -1.36840
  H       0.33572        6.05189       -1.17835

     54
TS17 : Total energy including ZPVE: -1236.6523 a. u.
Total free energy including ZPVE: 1236.7152 a. u.

  Cr      2.48186       -0.17050        0.05330
  Cr     -2.25009       -0.69041       -0.23633
  N       3.64029       -1.11549       -1.12282
  N       2.95177       -1.34647        1.46174
  N      -4.01006        0.05338        0.41056
  N      -3.33864       -2.39815       -0.11562
  N      -0.32756       -1.32469       -0.38258
  N       2.13215        1.69010        0.12588
  N      -1.34723        1.11624       -0.74844
  C       4.63281       -1.14574       -0.19163
  H       5.67727       -0.96951       -0.47240
  C       4.27539       -1.27396        1.15562
  H       5.03580       -1.20464        1.94153
  C      -4.94829       -0.88249        0.62179
  H      -5.92963       -0.61984        1.02455
  C      -4.59166       -2.19283        0.31725
  H      -5.29066       -3.02770        0.41420
  C       0.56358       -0.31115       -0.33508
  C       0.82992        2.09172       -0.19066
  C       0.01610        0.99251       -0.51469
  C      -1.72440        2.18758       -1.40616
  C       3.08311        2.67940        0.55980
  C       0.18488       -2.67428       -0.26828
  H      -2.78772        2.42473       -1.45966
  H      -1.07924        2.62419       -2.16576
  H       3.19809        3.49686       -0.17105
  H       2.81508        3.13766        1.52779
  H       4.06634        2.20591        0.68723
  H      -0.22333       -3.31070       -1.06552
  H       1.28204       -2.69599       -0.33325
  H      -0.10798       -3.13367        0.68935
  C       2.50953       -1.77508        2.75895
  C       3.95086       -1.26062       -2.51879
  C      -4.33415        1.42148        0.73527
  C      -2.97003       -3.74257       -0.48229
  H      -4.81702        1.93723       -0.11148
  H      -5.01794        1.49250        1.59497
  H      -3.41939        1.97594        0.97777
  H      -2.49324       -3.75694       -1.47225
  H      -2.24461       -4.16709        0.22715
  H      -3.84261       -4.41210       -0.51692
  H       2.54786       -2.87140        2.84356
  H       3.12616       -1.35290        3.56894
  H       1.47257       -1.46070        2.91085
  H       3.09166       -0.94581       -3.11730
  H       4.82374       -0.65693       -2.81660
  H       4.17007       -2.31013       -2.76394
  H       0.90524        3.99529        0.80558
  C       0.30935        3.37671        0.11385
  N      -0.84517        3.85131       -0.29869
  C      -1.41382        4.96865        0.40233
  H      -0.67752        5.48624        1.04209
  H      -1.83193        5.69678       -0.30601
  H      -2.23944        4.64514        1.05523

     54
TS18 : Total energy including ZPVE: -1236.6281 a. u.
Total free energy including ZPVE: -1236.6900 a. u.

  Cr     -2.15939        0.12838       -0.15590
  Cr      2.34570       -0.10013        0.04053
  N       3.78596       -1.48752       -0.15594
  N       3.93066        1.08607       -0.34756
  N      -2.87616       -1.33986       -1.24525
  N      -2.41255        1.08571       -1.89836
  C       4.99982       -0.97614       -0.41068
  H       5.87687       -1.62182       -0.49539
  C       5.07218        0.40812       -0.53988
  H       5.99797        0.92900       -0.79618
  C      -3.27985       -0.98196       -2.47381
  H      -3.78851       -1.68920       -3.13141
  C      -2.98648        0.32789       -2.84191
  H      -3.17320        0.72112       -3.84365
  C      -1.95476        2.40189       -2.26829
  C      -0.36725       -0.60224        0.31566
  N       0.66992       -1.31756       -0.09712
  C      -0.15387        0.66885        0.95642
  N       0.99080        1.30851        0.79940
  C       0.42593       -2.45611       -0.95770
  C       1.16283        2.61304        1.39782
  H       1.33746       -2.70366       -1.51345
  H       0.13906       -3.34381       -0.37249
  H      -0.38201       -2.25152       -1.67641
  H       1.07866        3.41722        0.65075
  H       0.41751        2.80414        2.18446
  H       2.16360        2.68727        1.84102
  C       3.95639        2.51850       -0.51235
  C       3.67661       -2.91641        0.02102
  C      -3.15099       -2.68649       -0.78803
  H       2.82197       -3.14960        0.66576
  H       3.51326       -3.43203       -0.93879
  H       4.58171       -3.34392        0.47766
  H      -2.70021       -3.43183       -1.46086
  H      -2.73469       -2.82739        0.21487
  H      -4.23193       -2.88595       -0.74086
  H      -1.84161        2.50582       -3.35693
  H      -2.64708        3.18205       -1.92015
  H      -0.97843        2.60567       -1.80554
  H       4.78555        2.84472       -1.15771
  H       3.01796        2.86603       -0.96280
  H       4.06183        3.03714        0.45364
  C      -1.46363        0.80694        1.65431
  N      -2.52676        1.59464        1.25351
  C      -2.24155        2.98243        0.96914
  H      -1.30281        3.15453        0.41134
  H      -3.06693        3.40130        0.38339
  H      -2.17567        3.55984        1.90417
  C      -1.71169       -0.61715        1.73495
  N      -2.13626       -1.59102        2.41101
  C      -2.53001       -1.34998        3.78691
  H      -2.03677       -2.08524        4.43445
  H      -2.29559       -0.33368        4.13918
  H      -3.61056       -1.51407        3.88183

     48
TS19 : Total energy including ZPVE: -1103.9273 a. u.
Total free energy including ZPVE: -1103.9886 a. u.

  Cr      2.00769        0.76849       -0.30523
  Cr     -2.03326       -0.38391        0.30514
  N       2.97068        2.39792       -0.99916
  N       3.28310       -0.07948       -1.58067
  N      -3.49066       -1.79584        0.31634
  N      -3.62007        0.72375        0.85757
  C       3.96952        2.11362       -1.84096
  H       4.60189        2.90578       -2.25037
  C       4.14673        0.76713       -2.15387
  H       4.93245        0.40710       -2.82084
  C      -4.69510       -1.32573        0.66407
  H      -5.56408       -1.98666        0.72058
  C      -4.76754        0.03730        0.94588
  H      -5.70142        0.53556        1.21773
  C      -3.64390        2.13703        1.14020
  C       0.41488       -0.40133       -0.11050
  N      -0.44595       -1.40138       -0.41824
  C      -0.25551        0.76309        0.47733
  N       0.60070        1.69864        0.84316
  C       0.01517       -2.55795       -1.12928
  C       0.13771        2.94026        1.40643
  H       0.95655       -2.95288       -0.71273
  H      -0.73956       -3.35117       -1.08619
  H       0.20352       -2.32677       -2.19075
  H       0.04011        3.71940        0.63509
  H      -0.84216        2.81228        1.88549
  H       0.85286        3.30560        2.15280
  C       3.39393       -1.48227       -1.90089
  C       2.71898        3.77699       -0.66400
  C      -3.35856       -3.19800        0.01777
  H       2.74808        3.92621        0.42400
  H       3.45704        4.45146       -1.12272
  H       1.72041        4.08670       -1.00495
  H      -2.49908       -3.62663        0.55339
  H      -4.25513       -3.77056        0.30016
  H      -3.18037       -3.36092       -1.05653
  H      -3.20303        2.35085        2.12607
  H      -3.04904        2.68501        0.39784
  H      -4.66695        2.54301        1.13280
  H       3.40613       -2.08397       -0.98303
  H       2.53128       -1.81120       -2.49797
  H       4.30683       -1.70027       -2.47374
  C       1.88668       -0.76966        0.82443
  N       1.98807       -1.69558        1.62690
  C       1.04490       -2.67712        2.08812
  H       0.02161       -2.47181        1.73549
  H       1.35073       -3.67167        1.73925
  H       1.05669       -2.69890        3.18296

     54
TS20 : Total energy including ZPVE: -1236.6182 a. u.
Total free energy including ZPVE: -1236.6838 a. u.

  Cr     -2.41155        0.23675        0.05541
  Cr      2.58649       -0.20857       -0.14101
  N      -3.02180       -0.24932       -1.76194
  N      -3.79760       -1.14437        0.48719
  N       3.46133       -2.01694        0.04563
  N       4.53486        0.29608       -0.38718
  C      -3.96134       -1.20669       -1.81636
  H      -4.33543       -1.57969       -2.77153
  C      -4.38894       -1.68825       -0.58372
  H      -5.14400       -2.47014       -0.47366
  C       4.79588       -1.99211       -0.08226
  H       5.38604       -2.90761        0.00761
  C       5.37246       -0.74776       -0.32621
  H       6.44856       -0.61459       -0.46636
  C       5.08369        1.60249       -0.64352
  C       0.39070        1.05153       -0.01727
  N       1.63253        1.58302       -0.12624
  C       0.43988       -0.41478       -0.07063
  N      -0.72830       -0.99537       -0.04147
  C       1.76091        3.00966       -0.13777
  C      -0.86271       -2.43091       -0.10218
  H       1.09121        3.47871        0.60644
  H       2.79148        3.30564        0.08566
  H       1.49733        3.44205       -1.11831
  H       0.09435       -2.91168       -0.34093
  H      -1.22843       -2.82218        0.85838
  H      -1.60923       -2.69776       -0.86295
  C      -4.13300       -1.65331        1.79460
  C      -2.44285        0.21579       -2.99868
  C       2.82605       -3.28409        0.30393
  H      -2.86955        1.18074       -3.30869
  H      -1.36063        0.36003       -2.87324
  H      -2.59757       -0.50010       -3.81904
  H       2.08053       -3.18366        1.10437
  H       2.29233       -3.64901       -0.58706
  H       3.55079       -4.05685        0.60325
  H       4.53269        2.10325       -1.45189
  H       5.00604        2.24812        0.24500
  H       6.14477        1.55711       -0.93266
  H      -4.82593       -2.50639        1.73965
  H      -3.22380       -1.97738        2.32050
  H      -4.59311       -0.87174        2.41372
  C      -0.89311        1.56257        0.21651
  N      -1.91564        2.19084       -0.30014
  C      -1.81100        3.08200       -1.43410
  H      -1.50349        4.08100       -1.09487
  H      -1.06782        2.73214       -2.17051
  H      -2.78699        3.17687       -1.92119
  C      -1.85755        0.66464        1.95155
  N      -1.39002        0.89839        3.03240
  C      -0.24538        1.48830        3.64392
  H       0.41426        1.92778        2.88264
  H      -0.55854        2.26283        4.35142
  H       0.30566        0.72536        4.20405

     54
TS21 : Total energy including ZPVE: -1236.6048 a. u.
Total free energy including ZPVE: -1236.6664 a. u.

  Cr     -1.38449       -0.31039       -0.49778
  Cr      1.93266        0.37769        0.78451
  N      -0.07796       -1.04859       -1.77971
  N      -2.09746       -2.10117       -0.72305
  N       2.71359       -1.45057        0.99376
  N       3.83491        0.71430        0.15214
  C      -0.30363       -2.32753       -2.13768
  H       0.37283       -2.85196       -2.81388
  C      -1.43172       -2.90074       -1.57508
  H      -1.78773       -3.90636       -1.80227
  C       3.98605       -1.56220        0.58794
  H       4.50053       -2.52616        0.61129
  C       4.59532       -0.38927        0.14241
  H       5.63567       -0.35534       -0.19226
  C       4.38488        1.93895       -0.36743
  C      -0.27998        1.47557        0.53848
  N       0.86657        2.09691        0.26443
  C      -0.10160        0.21356        1.24879
  N      -1.28455       -0.33669        1.58053
  C       0.89987        3.41058       -0.31695
  C      -1.42207       -1.52514        2.37639
  H      -0.11090        3.81323       -0.47964
  H       1.44090        4.09813        0.34891
  H       1.43138        3.41886       -1.27983
  H      -0.93542       -1.39013        3.35202
  H      -2.48805       -1.71442        2.55143
  H      -0.99060       -2.41579        1.89062
  C      -3.32620       -2.56832       -0.12283
  C       1.13814       -0.43398       -2.26668
  C       1.98521       -2.63729        1.36285
  H       1.21646        0.59742       -1.89710
  H       2.03602       -0.97664       -1.93078
  H       1.15333       -0.39406       -3.36732
  H       1.55838       -2.53337        2.36965
  H       1.14185       -2.79644        0.67210
  H       2.62173       -3.53519        1.34560
  H       3.97013        2.16879       -1.36305
  H       4.13049        2.78431        0.28575
  H       5.48062        1.89721       -0.46337
  H      -4.01461       -2.98207       -0.87406
  H      -3.13535       -3.34851        0.63047
  H      -3.83050       -1.73545        0.38116
  C      -1.67042        1.69271        0.03272
  N      -1.92216        1.33231       -1.33663
  C      -1.28651        2.06891       -2.39647
  H      -1.69015        3.09030       -2.47187
  H      -0.19123        2.14796       -2.29348
  H      -1.49497        1.55038       -3.33879
  C      -2.66947        1.14292        0.84745
  N      -3.80431        0.98414        1.29544
  C      -4.77192        2.06207        1.36949
  H      -4.35766        3.03646        1.07599
  H      -5.61397        1.82176        0.71085
  H      -5.16146        2.12261        2.39158

     54
TS22 : Total energy including ZPVE: -1236.6437 a. u.
Total free energy including ZPVE: -1236.7044 a. u.

  Cr      1.42199       -0.09503        0.47564
  Cr     -1.89184        0.17959       -0.93957
  N       0.04811       -0.54196        1.84077
  N       1.96417       -1.94395        0.91331
  N      -2.28853       -1.76756       -0.75370
  N      -3.72942        0.26498       -0.10118
  C       0.18306       -1.77108        2.37159
  H      -0.51726       -2.13480        3.12511
  C       1.23451       -2.52743        1.87931
  H       1.46721       -3.53456        2.23065
  C      -3.43918       -2.03873       -0.12341
  H      -3.72742       -3.06833        0.10160
  C      -4.22729       -0.93926        0.21599
  H      -5.20132       -1.03714        0.70235
  C      -4.46347        1.44308        0.28169
  C       0.10352        1.57892       -0.86533
  N      -1.10983        2.10470       -0.68116
  C       0.06947        0.32539       -1.57710
  N       1.38309       -0.04906       -1.78496
  C      -1.32817        3.38353       -0.06489
  C       1.78728       -1.17080       -2.60739
  H      -0.41163        3.98958       -0.02817
  H      -2.08451        3.93717       -0.63680
  H      -1.71415        3.29529        0.96443
  H       1.59024       -0.95267       -3.66300
  H       2.85547       -1.33772       -2.45420
  H       1.21968       -2.05953       -2.31555
  C       3.02134       -2.71755        0.29856
  C      -1.10186        0.22255        2.27867
  C      -1.37606       -2.84365       -1.04649
  H      -0.96154        0.60087        3.30343
  H      -1.25495        1.08834        1.62446
  H      -2.02461       -0.37706        2.25030
  H      -1.15021       -2.87712       -2.12158
  H      -0.42283       -2.69208       -0.51342
  H      -1.78316       -3.82165       -0.74835
  H      -4.00875        1.92434        1.16387
  H      -4.45053        2.18478       -0.52759
  H      -5.51283        1.21919        0.52557
  H       2.61627       -3.45751       -0.41170
  H       3.69074       -2.04666       -0.24898
  H       3.60734       -3.26575        1.05074
  C       1.47915        1.77818       -0.37661
  N       1.90790        1.85809        0.93105
  C       1.21954        2.68427        1.88673
  H       1.48647        3.74267        1.74123
  H       0.12195        2.61710        1.86468
  H       1.55076        2.39473        2.89022
  C       2.31695        0.84149       -1.15785
  N       3.51908        0.37037       -0.92658
  C       4.52190        1.26568       -0.39307
  H       4.97122        1.84673       -1.21253
  H       4.13550        1.96803        0.35692
  H       5.32307        0.66729        0.05514

     60
TS23 : Total energy including ZPVE: -1369.35096 a. u.
Total free energy including ZPVE: -1369.41772 a. u.

  Cr     -3.25344        0.32386        0.23494
  N      -4.16999        1.70102       -0.87062
  N      -4.56846       -0.82173       -0.72595
  N      -1.78674        1.51589        0.98302
  C      -5.20225        1.22641       -1.59124
  H      -5.82360        1.89856       -2.18746
  C      -5.41198       -0.14218       -1.52413
  H      -6.20427       -0.65421       -2.07341
  C      -0.83424        0.62882        0.58544
  N       1.71832        1.11853        0.49892
  N      -0.58204       -1.43419       -0.41527
  N       1.87011       -1.28059       -0.63633
  C       0.55299        0.43850        0.36442
  C      -1.51714       -0.53693        0.08783
  C       0.67533       -0.86319       -0.27119
  Cr      3.32978        0.12350       -0.16070
  N       4.99859       -1.02491       -0.22706
  N       4.73984        1.55658       -0.33243
  C       6.13180       -0.30863       -0.30713
  H       7.10932       -0.79680       -0.28235
  C       5.99079        1.07199       -0.40098
  H       6.84405        1.73944       -0.54341
  C       1.70680        2.35909        1.22710
  C       2.06636       -2.46007       -1.45019
  C      -0.92897       -2.78388       -0.79237
  C      -1.50903        2.84395        1.43199
  H       1.22871        3.17763        0.66211
  H       1.17245        2.26999        2.18657
  H       2.73527        2.66479        1.44616
  H       1.28035       -2.58962       -2.20580
  H       3.02130       -2.36216       -1.97794
  H       2.12352       -3.38268       -0.85239
  H      -1.05773       -2.89841       -1.87693
  H      -0.17101       -3.49362       -0.44639
  H      -1.88077       -3.03286       -0.31077
  H      -2.45132        3.35687        1.65421
  H      -0.90644        2.85348        2.35482
  H      -0.96485        3.44813        0.68413
  C      -3.90845        3.11945       -0.91137
  C      -4.67946       -2.26151       -0.72896
  C       5.11970       -2.45303       -0.06243
  C       4.56379        2.97931       -0.50421
  H       5.11635       -2.98014       -1.03049
  H       6.04522       -2.73325        0.46291
  H       4.27197       -2.83905        0.51780
  H       3.56495        3.18881       -0.90454
  H       4.65243        3.52014        0.45192
  H       5.30553        3.40596       -1.19593
  H      -5.72664       -2.58871       -0.81736
  H      -4.12446       -2.70744       -1.57071
  H      -4.27389       -2.67378        0.20150
  H      -4.56868        3.63365       -1.62540
  H      -4.06036        3.58125        0.07491
  H      -2.86817        3.31646       -1.20218
  C      -2.74722       -1.04152        1.53934
  N      -2.43594       -1.87414        2.38120
  C      -1.22866       -2.61403        2.62756
  H      -1.36643       -3.65846        2.31904
  H      -0.36244       -2.19228        2.09798
  H      -1.01917       -2.61900        3.70223

     66
TS24 : Total energy including ZPVE: -1502.04912 a. u.
Total free energy including ZPVE: 1502.12012 a. u.

  N      -1.89543       -1.04954       -0.66301
  N      -0.26829        2.05247       -0.19385
  N      -2.65954        1.46990       -0.29877
  C      -0.91215       -0.15368       -0.43462
  C      -1.36019        1.22282       -0.28948
  Cr     -3.71068       -0.30157       -0.16649
  N      -5.27706        0.39948        0.91374
  N      -4.98163       -1.89702       -0.28247
  C      -6.28143       -0.48024        1.03768
  H      -7.15519       -0.25538        1.65380
  C      -6.13292       -1.69411        0.37298
  H      -6.91321       -2.45940        0.37668
  C      -1.55759       -2.34865       -1.18886
  C      -3.18737        2.80371       -0.46502
  C      -0.21018        3.45397        0.14649
  H      -0.64134       -2.31321       -1.79335
  H      -1.41552       -3.10601       -0.40255
  H      -2.36905       -2.70107       -1.83422
  H      -2.76759        3.30364       -1.35069
  H      -4.26960        2.73421       -0.61317
  H      -3.01831        3.45630        0.40624
  H      -0.89342        4.04773       -0.46463
  H      -0.43519        3.62876        1.20792
  H       0.80945        3.80089       -0.04936
  C      -5.37628        1.62918        1.66396
  C      -4.84786       -3.14031       -1.00196
  H      -5.84555        2.43255        1.07371
  H      -5.96925        1.50418        2.58206
  H      -4.37655        1.97766        1.94998
  H      -4.59232       -2.95850       -2.05572
  H      -4.04766       -3.76337       -0.57748
  H      -5.77811       -3.72706       -0.98223
  Cr      3.33135       -0.15881        0.22726
  N       3.86399       -0.97929        1.91595
  N       4.50402       -1.59925       -0.42686
  C       4.62525       -2.09199        1.81711
  H       4.94586       -2.63823        2.70526
  C       4.94899       -2.44822        0.52140
  H       5.51699       -3.34146        0.25419
  C       0.88256        1.25072       -0.23415
  C       0.51980       -0.12522       -0.34103
  N       1.54904       -0.98525       -0.12974
  C       1.35380       -2.40273        0.03271
  H       1.24456       -2.92777       -0.92905
  H       2.23634       -2.81872        0.53367
  H       0.46792       -2.62907        0.64470
  C       4.71008       -1.93946       -1.81394
  C       3.53915       -0.48014        3.22959
  H       4.28487        0.24636        3.58888
  H       2.56505        0.02660        3.21194
  H       3.48187       -1.29290        3.96957
  H       5.17798       -2.92956       -1.92669
  H       3.75042       -1.94778       -2.34951
  H       5.34331       -1.19362       -2.31160
  C       2.24937        1.53120       -0.13237
  N       3.09155        2.10191        0.71067
  C       2.53638        2.68264        1.90989
  H       2.35265        3.76019        1.77654
  H       1.57698        2.21666        2.21261
  H       3.25593        2.58500        2.73098
  C       3.26888        0.92162       -1.39799
  N       3.30378        1.42735       -2.52381
  C       2.44630        2.42279       -3.10273
  H       3.03877        3.30883       -3.36012
  H       2.01969        2.03679       -4.03577
  H       1.62255        2.71711       -2.43194

     66
TS25 : Total energy including ZPVE: -1502.03023 a. u.
Total free energy including ZPVE: -1502.09911 a. u.

  C       0.84827       -0.44812       -1.01664
  N      -1.61336       -1.12926       -0.57230
  N       0.30762        1.81826       -1.01795
  N      -2.11189        1.48616       -0.64523
  C      -0.56716       -0.31683       -0.81626
  C      -0.86257        1.09148       -0.86262
  Cr     -3.34623       -0.13927       -0.29534
  N      -4.93179        0.66089        0.69267
  N      -4.69414       -1.62188       -0.52110
  C      -6.00288       -0.14657        0.71143
  H      -6.90441        0.12894        1.26439
  C      -5.89022       -1.35317        0.02518
  H      -6.72729       -2.04732       -0.08062
  C      -1.34765       -2.50728       -0.24690
  C      -2.43828        2.89091       -0.57655
  C       0.43537        3.12307       -1.64148
  H      -0.97612       -3.07776       -1.11344
  H      -0.59581       -2.59627        0.55481
  H      -2.26958       -2.98611        0.09861
  H      -2.19779        3.43932       -1.49840
  H      -3.51391        2.99883       -0.41133
  H      -1.91850        3.39326        0.25721
  H      -0.09443        3.16234       -2.60221
  H       0.06327        3.92247       -0.99264
  H       1.49708        3.30256       -1.82894
  C      -4.99060        1.86433        1.48734
  C      -4.56785       -2.83645       -1.29253
  H      -5.35779        2.72386        0.90348
  H      -5.65075        1.75229        2.36024
  H      -3.98866        2.12464        1.85279
  H      -4.43144       -3.71807       -0.64555
  H      -5.45239       -3.02133       -1.92032
  H      -3.69195       -2.77276       -1.94787
  Cr      2.44071       -0.05000        0.56993
  N       1.40025        0.32556        2.20492
  N       3.42585       -1.16935        1.84998
  C       1.83457       -0.33430        3.29720
  H       1.32805       -0.21821        4.25738
  C       2.94129       -1.14482        3.10626
  H       3.40971       -1.72200        3.90533
  C       1.35263        0.88180       -1.09213
  N       1.86726       -1.35667       -1.03835
  C       1.81941       -2.78052       -0.91958
  H       1.21079       -3.23093       -1.71807
  H       2.84605       -3.14992       -1.04066
  H       1.44386       -3.14524        0.05175
  C       4.58762       -1.98270        1.57458
  C       0.20872        1.12907        2.31460
  H      -0.68065        0.59016        1.94445
  H       0.01270        1.42891        3.35519
  H       0.30141        2.04110        1.70671
  H       4.89341       -1.85031        0.53044
  H       5.43722       -1.70898        2.21840
  H       4.37859       -3.05318        1.73263
  C       2.80872        1.04203       -1.11672
  N       3.44078        1.61101        0.02699
  C       2.97980        2.90692        0.46543
  H       3.33463        3.70477       -0.20869
  H       1.88273        3.01361        0.56181
  H       3.41136        3.09629        1.45440
  C       3.46999       -0.14273       -1.49758
  N       4.46543       -0.80108       -1.81260
  C       5.47513       -0.30172       -2.72016
  H       5.20774        0.66366       -3.17305
  H       6.41659       -0.17921       -2.17189
  H       5.65073       -1.03879       -3.51277

     66
TS26 : Total energy including ZPVE: -1502.07208 a. u.
Total free energy including ZPVE: -1502.13955 a. u.

  C      -0.46361        0.96546       -0.41017
  N       1.98256        1.19197        0.40255
  N      -0.12093       -1.14822       -1.27051
  N       2.21278       -1.30663       -0.51253
  C       0.88988        0.65352       -0.18370
  C       1.05915       -0.68612       -0.70346
  Cr      3.63507        0.06393        0.16753
  N       5.33074       -1.06404        0.35168
  N       5.03617        1.52028        0.22048
  C       6.44544       -0.32073        0.40874
  H       7.42395       -0.79094        0.53636
  C       6.29251        1.05833        0.30845
  H       7.14540        1.74068        0.28178
  C       1.82827        2.40219        1.16134
  C       2.33342       -2.71481       -0.81506
  C      -0.18604       -2.02264       -2.42548
  H       1.73975        3.30106        0.52557
  H       0.93493        2.36936        1.80670
  H       2.70332        2.54631        1.80487
  H       2.75673       -2.90152       -1.81428
  H       3.00736       -3.18379       -0.09134
  H       1.36810       -3.23653       -0.75195
  H       0.79826       -2.08355       -2.89810
  H      -0.51662       -3.03919       -2.17051
  H      -0.89052       -1.60407       -3.15275
  C       5.48533       -2.48896        0.50783
  C       4.86098        2.94358        0.05403
  H       5.28669       -3.02188       -0.43436
  H       6.49997       -2.75915        0.83669
  H       4.77944       -2.87763        1.25558
  H       4.68426        3.44740        1.01739
  H       5.74159        3.41329       -0.40901
  H       3.99162        3.14715       -0.58208
  Cr     -2.90987       -0.19529        0.35191
  N      -2.56764       -1.85942        1.34303
  N      -4.31754       -0.04998        1.71259
  C      -3.48263       -2.11729        2.29621
  H      -3.43514       -3.04117        2.87562
  C      -4.43919       -1.13314        2.49936
  H      -5.22713       -1.20694        3.25049
  C      -1.08776       -0.14939       -1.02758
  N      -1.34514        2.03755       -0.43584
  C      -1.24548        3.27316        0.29406
  H      -0.33486        3.81702        0.01776
  H      -2.12593        3.86611        0.03696
  H      -1.23883        3.10434        1.38099
  C      -5.26103        1.03478        1.86911
  C      -1.49937       -2.80333        1.13348
  H      -0.51910       -2.32943        1.28392
  H      -1.57964       -3.65853        1.82021
  H      -1.51057       -3.19231        0.10268
  H      -4.91855        1.90205        1.29371
  H      -6.25885        0.75464        1.49830
  H      -5.36429        1.33325        2.92321
  C      -2.37986        0.24444       -1.54788
  N      -3.53738       -0.53399       -1.49236
  C      -3.48359       -1.89353       -1.97031
  H      -3.46813       -1.92216       -3.07214
  H      -2.61930       -2.48426       -1.61324
  H      -4.38981       -2.41196       -1.63770
  C      -2.55558        1.64104       -1.06640
  N      -3.60929        2.38748       -0.94340
  C      -4.77619        2.09110       -1.74300
  H      -4.54995        1.58664       -2.69228
  H      -5.48274        1.44209       -1.20571
  H      -5.29437        3.03536       -1.95731

     66
3b(septet) : Total energy including ZPVE: -1502.0749 a. u.
Total free energy including ZPVE: -1502.1568 a. u.

  Cr      3.43785        0.17539        0.02275
  Cr     -3.43577       -0.16362       -0.00035
  C       4.08241       -1.68881        0.63549
  N       4.49708       -2.72934        1.01352
  C      -4.07972        1.75813        0.39136
  N      -4.48003        2.82540        0.70590
  N       4.03369        2.04316        0.44886
  N       4.95516        0.37227       -1.24352
  N      -4.06766       -1.94229        0.69810
  N      -4.93418       -0.53494       -1.24591
  N       1.85713       -0.01404       -1.43948
  N       1.82866        0.18119        1.39010
  N      -1.83324       -0.20699       -1.45296
  N      -1.84768        0.01338        1.37470
  C       5.07970        2.46965       -0.28125
  H       5.48009        3.47876       -0.15456
  C       5.58763        1.55997       -1.19602
  H       6.43602        1.77427       -1.84939
  C      -5.11094       -2.45778        0.02451
  H      -5.53104       -3.42975        0.29616
  C      -5.58860       -1.69096       -1.02751
  H      -6.43141       -1.98949       -1.65448
  C       0.74019       -0.03107       -0.75243
  C       0.72178        0.07440        0.68233
  C      -0.72641       -0.09645       -0.75852
  C      -0.72937        0.01040        0.67639
  C       1.76423        0.27477        2.82467
  C       1.83027       -0.06799       -2.87975
  C      -1.78502       -0.36166       -2.88529
  C      -4.95536        4.08367        1.10887
  C      -1.80943        0.15221        2.80637
  C       4.97120       -3.97092        1.46670
  H       4.19714       -4.73869        1.35414
  H       5.85171       -4.27193        0.88896
  H       5.25176       -3.90762        2.52397
  H       1.23304       -0.57832        3.28072
  H       2.78139        0.29194        3.23539
  H       1.25376        1.19274        3.16555
  H       1.00714        0.52473       -3.30909
  H       2.77184        0.33004       -3.27506
  H       1.72236       -1.10040       -3.25418
  H      -1.66658        0.60560       -3.40302
  H      -0.95847       -1.01248       -3.21137
  H      -2.72260       -0.80995       -3.23358
  H      -5.93805        3.98697        1.58461
  H      -4.26075        4.53715        1.82426
  H      -5.04919        4.74845        0.24307
  H      -2.83418        0.17084        3.19778
  H      -1.28112       -0.68331        3.29864
  H      -1.31150        1.08343        3.12716
  C       5.43138       -0.62839       -2.16420
  C       3.43354        2.96256        1.38362
  C      -3.49465       -2.71991        1.76831
  C      -5.37840        0.31504       -2.32158
  H      -3.93167       -3.72910        1.82478
  H      -2.40971       -2.81926        1.63087
  H      -3.64883       -2.23150        2.74225
  H      -6.22425        0.95485       -2.02023
  H      -4.56161        0.97928       -2.63198
  H      -5.69742       -0.26578       -3.20156
  H       4.62100       -1.33014       -2.40039
  H       5.78583       -0.18664       -3.10901
  H       6.26127       -1.21785       -1.74022
  H       2.35171        3.03717        1.20835
  H       3.56476        2.61652        2.41978
  H       3.86849        3.97120        1.30639

     66
4b(septet) : Total energy including ZPVE: -1502.14193 a. u.
Total free energy including ZPVE: -1502.21265 a. u.

  Cr      4.50333        0.08516       -0.06312
  N       6.19052       -0.91608        0.37725
  N       5.86664        1.30916       -0.89018
  N       2.81496        1.20107        0.07465
  N       0.66273       -1.64348        0.27803
  N       3.10438       -1.46126        0.12568
  C       7.31318       -0.29120       -0.02622
  H       8.29933       -0.69706        0.21106
  C       7.13629        0.88758       -0.73495
  H       7.96857        1.44416       -1.17183
  C       1.69496        0.46306        0.23056
  C      -0.32116       -0.63268        0.34249
  C       1.88301       -0.98891        0.23454
  N      -2.81498       -1.20108        0.07428
  N      -0.66276        1.64353        0.27780
  N      -3.10436        1.46137        0.12488
  C      -1.69502       -0.46301        0.23029
  C       0.32110        0.63272        0.34255
  C      -1.88304        0.98896        0.23410
  Cr     -4.50328       -0.08504       -0.06352
  N      -6.19042        0.91595        0.37762
  N      -5.86671       -1.30911       -0.89026
  C      -7.31314        0.29073       -0.02513
  H      -8.29925        0.69626        0.21290
  C      -7.13639       -0.88790       -0.73412
  H      -7.96881       -1.44462       -1.17056
  C      -2.66762       -2.63065        0.07404
  C      -3.36874        2.85272       -0.17196
  C      -0.47984        2.95134        0.88159
  C       0.47964       -2.95128        0.88175
  C       3.36889       -2.85261       -0.17110
  C       2.66770        2.63067        0.07472
  H      -1.94304       -2.98213       -0.68307
  H      -2.33352       -3.01944        1.05121
  H      -3.63081       -3.10251       -0.14240
  H      -2.55517        3.32080       -0.74391
  H      -4.28459        2.91078       -0.77162
  H      -3.54330        3.45607        0.73159
  H      -0.13336        3.69829        0.15696
  H      -1.42005        3.29233        1.31695
  H       0.25824        2.88277        1.68797
  H       3.63095        3.10249       -0.14157
  H       1.94317        2.98239       -0.68231
  H       2.33362        3.01925        1.05199
  H       4.28506       -2.91065       -0.77027
  H       3.54299       -3.45602        0.73250
  H       2.55560       -3.32064       -0.74350
  H       1.41986       -3.29251        1.31688
  H      -0.25826       -2.88264        1.68829
  H       0.13287       -3.69809        0.15712
  C       6.33850       -2.12132        1.15551
  C       5.65465        2.48807       -1.69508
  C      -6.33815        2.12106        1.15610
  C      -5.65502       -2.48781       -1.69554
  H      -6.36758        3.02113        0.51969
  H      -7.25807        2.11481        1.76059
  H      -5.48713        2.23662        1.83936
  H      -4.66249       -2.45461       -2.16089
  H      -5.70460       -3.41063       -1.09404
  H      -6.40217       -2.57839       -2.49868
  H       6.40167        2.57901       -2.49830
  H       4.66205        2.45488       -2.16026
  H       5.70417        3.41071       -1.09329
  H       7.25782       -2.11447        1.76091
  H       5.48694       -2.23771        1.83793
  H       6.36930       -3.02118        0.51887

     54
5b(quintet) : Total energy including ZPVE: -1236.69540 a. u.
Total free energy including ZPVE: -1236.75839 a. u.

  Cr      2.50803       -0.14008       -0.00232
  Cr     -2.27158       -0.60836       -0.02971
  N       3.28427       -1.47504       -1.10028
  N       3.34012       -0.93158        1.50455
  N      -4.15072        0.07259        0.31456
  N      -3.31577       -2.34549       -0.15040
  N      -0.33676       -1.24528        0.15578
  N       2.26766        1.71297       -0.33066
  N      -0.95253        3.59534       -0.47535
  N      -1.29921        1.16383       -0.41728
  C       4.50104       -1.39030       -0.49994
  H       5.42758       -1.44603       -1.08098
  C       4.53014       -1.10554        0.86971
  H       5.48044       -0.93964        1.38830
  C      -5.07891       -0.89607        0.31697
  H      -6.12485       -0.67387        0.54346
  C      -4.63435       -2.18561        0.03791
  H      -5.31833       -3.03456       -0.04240
  C       0.56968       -0.26565        0.02530
  C       0.94296        2.12862       -0.38284
  C       0.01759        1.02167       -0.27746
  C       0.43663        3.39411       -0.38095
  H       1.03959        4.29179       -0.24187
  C      -1.65660        2.44618       -1.01890
  C       3.28302        2.73163       -0.35074
  C       0.15089       -2.57217        0.46429
  C      -1.54885        4.21074        0.69972
  H      -2.73291        2.61648       -0.91741
  H      -1.41344        2.39838       -2.09408
  H      -2.59300        4.47197        0.48962
  H      -1.51695        3.56618        1.59617
  H      -1.00574        5.13453        0.93182
  H       3.21044        3.36135       -1.25310
  H       3.21666        3.40124        0.52354
  H       4.27715        2.26625       -0.34077
  H       0.25847       -3.18717       -0.44485
  H       1.13493       -2.53697        0.95510
  H      -0.55507       -3.09100        1.12524
  C       3.25325       -0.94768        2.93858
  C       3.14092       -2.03404       -2.41610
  C      -4.57477        1.40895        0.64879
  C      -2.84677       -3.66276       -0.50212
  H      -4.83113        1.99343       -0.25058
  H      -5.45832        1.41284        1.30556
  H      -3.76682        1.94390        1.16469
  H      -2.05456       -3.59600       -1.25907
  H      -2.41540       -4.18585        0.36562
  H      -3.65315       -4.29327       -0.90642
  H       3.33765       -1.97442        3.32404
  H       4.04490       -0.34469        3.41177
  H       2.28252       -0.54896        3.24704
  H       2.14371       -1.79974       -2.80032
  H       3.88873       -1.63914       -3.12240
  H       3.24740       -3.12835       -2.38899

     30
1b(singlet) : Optimization
  Cr      0.00000       -0.86430        0.00096
  Cr      0.00000        0.86430       -0.00096
  N       1.83766       -1.41992       -0.00014
  N       1.83766        1.41992        0.00014
  N      -1.83766       -1.41992       -0.00017
  N      -1.83766        1.41992        0.00017
  C       2.98792       -0.68139       -0.00011
  H       3.94149       -1.21474       -0.00016
  C       2.98792        0.68139        0.00011
  H       3.94149        1.21474        0.00016
  C      -2.98792       -0.68139       -0.00012
  H      -3.94149       -1.21474       -0.00018
  C      -2.98792        0.68139        0.00012
  H      -3.94149        1.21474        0.00018
  C      -2.06737        2.85528        0.00044
  C       2.06737        2.85528        0.00038
  C       2.06737       -2.85528       -0.00038
  C      -2.06737       -2.85528       -0.00044
  H       1.11319       -3.39805       -0.00034
  H       2.62996       -3.17758       -0.89062
  H       2.63022       -3.17787        0.88959
  H      -1.11319       -3.39805       -0.00039
  H      -2.63024       -3.17789        0.88951
  H      -2.62993       -3.17756       -0.89070
  H      -2.62993        3.17756        0.89070
  H      -1.11319        3.39805        0.00039
  H      -2.63025        3.17789       -0.88951
  H       2.62996        3.17758        0.89062
  H       2.63022        3.17787       -0.88959
  H       1.11319        3.39805        0.00034

     42
MECP1 :Total electronic energy: -971.5388 a. u.

  Cr      0.98580        0.34978       -0.08248
  Cr     -1.14118       -0.36859       -0.49180
  N      -2.95879       -0.13256        0.03577
  N      -1.12983       -2.13765        0.22361
  N       1.17775       -0.18992        1.83473
  N       2.90999       -0.32603       -0.05391
  C      -3.21408       -1.29842       -0.59909
  H      -4.07247       -1.40376       -1.27559
  C      -2.24036       -2.30786       -0.55389
  H      -2.31608       -3.15153       -1.24842
  C       2.40094       -0.56118        2.19618
  H       2.63300       -0.82399        3.23075
  C       3.34694       -0.64017        1.15744
  H       4.37265       -0.98228        1.32315
  C       3.80210       -0.47714       -1.17700
  C      -0.12070       -3.16949        0.17617
  C      -3.97411        0.86345        0.22296
  C       0.12361       -0.19562        2.82448
  H      -3.49402        1.84095        0.33136
  H      -4.68139        0.88887       -0.62236
  H      -4.55180        0.66535        1.13736
  H       0.44831       -0.66745        3.76283
  H      -0.20400        0.83126        3.03646
  H      -0.74555       -0.73651        2.42763
  H       4.08394        0.50462       -1.58165
  H       4.72001       -1.01620       -0.89926
  H       3.29631       -1.01579       -1.98547
  H      -0.50100       -4.10471        0.61279
  H       0.22013       -3.37961       -0.85144
  H       0.74613       -2.84587        0.76207
  C       0.06791        0.00939       -1.81308
  C      -0.38211        1.53803        0.39575
  N      -1.12443        2.44370        0.79615
  N       1.14193        0.55447       -2.23327
  C      -0.71868        3.73887        1.28614
  C       1.21319        1.79113       -2.99235
  H      -1.12882        4.52386        0.63861
  H      -1.13369        3.89861        2.28904
  H       0.37494        3.85284        1.33071
  H       2.24514        2.15797       -2.99873
  H       0.90932        1.61267       -4.03187
  H       0.56392        2.57204       -2.56913

     54
MECP2 : Total electronic energy: -1237.09031 a. u.
  Cr      2.11064        0.08024        0.14176
  Cr     -2.34699       -0.23230       -0.22494
  N      -3.89803       -1.43077        0.21898
  N      -3.68010        1.13659        0.42107
  N       2.96367       -0.77595        1.71992
  N       1.71149        1.45321        1.52427
  C      -4.96790       -0.77584        0.69573
  H      -5.88872       -1.30976        0.94077
  C      -4.84043        0.60316        0.83180
  H      -5.62915        1.22986        1.25480
  C       2.95314       -0.01304        2.82083
  H       3.43476       -0.34457        3.74357
  C       2.25593        1.18637        2.72212
  H       2.11145        1.86320        3.56591
  C       0.88273        2.63160        1.42438
  C       0.23847       -0.91331       -0.87725
  N      -0.81107       -1.59421       -0.39013
  C       0.11215        0.43922       -1.33840
  N      -0.99884        1.11759       -1.20884
  C      -0.55132       -2.93230        0.08956
  C      -1.13461        2.43403       -1.79121
  H      -1.44387       -3.33589        0.57654
  H      -0.26492       -3.61355       -0.72660
  H       0.27191       -2.93886        0.82202
  H      -1.01997        3.22843       -1.03679
  H      -0.39590        2.61107       -2.58503
  H      -2.13904        2.54080       -2.21860
  C      -3.49206        2.55741        0.57691
  C      -4.02032       -2.85336        0.00857
  C       3.65372       -2.04536        1.76753
  H      -3.39403       -3.16512       -0.83552
  H      -3.69057       -3.42403        0.89095
  H      -5.05805       -3.14697       -0.20822
  H       3.60977       -2.49123        2.77208
  H       3.19972       -2.73383        1.04783
  H       4.71493       -1.93296        1.49630
  H       0.38732        2.86002        2.37948
  H       1.46664        3.51505        1.12513
  H       0.10330        2.47640        0.66987
  H      -4.19051        2.98874        1.30939
  H      -2.46942        2.77264        0.91599
  H      -3.63362        3.09103       -0.37572
  C       1.54159        0.42519       -1.81439
  N       2.61654        1.20175       -1.47417
  C       2.45687        2.63481       -1.52950
  H       1.45830        2.99267       -1.22280
  H       3.19987        3.09866       -0.87168
  H       2.63902        3.00166       -2.55149
  C       1.56799       -1.03633       -1.52476
  N       2.53873       -1.87355       -1.26399
  C       3.80264       -1.66072       -1.95014
  H       3.89589       -2.40865       -2.75017
  H       3.92358       -0.65874       -2.38358
  H       4.62555       -1.84863       -1.24834
     66
MECP3 :Total electronic energy: -1502.6505 a. u.
  C       0.01074        0.71590        0.12033
  N      -2.47919        1.13072       -0.50890
  N      -0.37438       -1.46928        0.72855
  N      -2.75254       -1.46414        0.05357
  C      -1.37711        0.48142       -0.07947
  C      -1.56753       -0.89998        0.26877
  Cr     -4.15325        0.02885       -0.24989
  N      -5.90845       -1.01951       -0.35848
  N      -5.49716        1.51671        0.08485
  C      -6.98934       -0.25299       -0.16415
  H      -7.99414       -0.67964       -0.22435
  C      -6.77027        1.09630        0.10303
  H      -7.58699        1.78331        0.33802
  C      -2.33338        2.42644       -1.11454
  C      -2.88915       -2.90075        0.09820
  C      -0.35484       -2.44390        1.80685
  H      -1.87419        3.16715       -0.43668
  H      -1.71678        2.38772       -2.02824
  H      -3.31722        2.80805       -1.40542
  H      -3.30844       -3.26211        1.05103
  H      -3.57615       -3.22311       -0.69214
  H      -1.92911       -3.41072       -0.06558
  H      -1.37631       -2.64745        2.13524
  H       0.11137       -3.38951        1.50380
  H       0.19874       -2.04284        2.66375
  C      -6.13397       -2.40282       -0.69543
  C      -5.25465        2.90041        0.41911
  H      -5.79482       -3.07280        0.10842
  H      -7.19774       -2.61340       -0.88195
  H      -5.57671       -2.67894       -1.60218
  H      -5.27434        3.54516       -0.47434
  H      -6.00428        3.29178        1.12322
  H      -4.26574        3.00943        0.87867
  Cr      3.98515        0.03891        0.03786
  N       4.21183       -1.42242       -1.26134
  N       5.88591        0.25689       -0.39106
  C       5.44996       -1.52647       -1.79071
  H       5.68067       -2.27390       -2.55121
  C       6.36996       -0.62032       -1.29496
  H       7.41983       -0.59534       -1.59170
  C       0.58569       -0.45044        0.62645
  N       0.95331        1.73841        0.10755
  C       0.99193        2.84020       -0.82584
  H       0.67667        3.78841       -0.36897
  H       2.01633        2.95327       -1.20061
  H       0.33797        2.63211       -1.67679
  C       6.78581        1.22001        0.19366
  C       3.18789       -2.31677       -1.74624
  H       3.14156       -2.33847       -2.84599
  H       3.35511       -3.34892       -1.39930
  H       2.20539       -1.99976       -1.37212
  H       6.83692        2.14417       -0.40414
  H       6.43607        1.49729        1.19556
  H       7.80914        0.82593        0.28817
  C       1.93213       -0.17240        1.02157
  N       3.01440       -0.87655        1.47452
  C       2.87360       -2.28144        1.74248
  H       2.41636       -2.45535        2.72951
  H       2.26428       -2.81914        0.99384
  H       3.86857       -2.73882        1.75608
  C       2.12868        1.22163        0.67480
  N       3.36767        1.76660        0.63222
  C       3.66009        3.12344        1.01124
  H       3.67199        3.23090        2.10724
  H       4.65299        3.39421        0.63648
  H       2.94020        3.85846        0.61989
