Orca 6.0.1 RELEASE 1 2 3 4 5 6 11s6p2d1f 11s6p2d1f 11s6p2d1f 17s12p7d2f1g 5s2p1d 11s6p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 6s5p4d2f1g 3s2p1d 5s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C O O C C C F F F F F F Co C H H H C N C H H H C N 1 1 2 1 1 2 2 2 3 3 3 3 3 3 4 2 5 5 5 2 6 2 5 5 5 2 6 361.02021919999993 AuxInfo=1/0/N:6,7,9,10,11,1,4;3,8,12,13,14,2,5;16,20,21;22,26,27;15/E:2*(3,4,5)(6,7);;;/CRV:2*1.3,6-1,7-1;2*2.2,3.1;/rA:27nOOC3OOC3CCFFFFFFCoCHHHC2N2CHHHC2N2/rB:;s2;;s3;s1s4;s6;s3;s7;s7;s7;s8;s8;s8;s1s2s4s5;;s16;s16;s16;s16;s15s20;;s22;s22;s22;s22;s15s26;/rC:1.6648,2.0989,8.0406;3.1975,5.8318,6.6342;2.068,6.0163,6.103;3.7445,2.7376,8.497;1.1182,5.1917,6.1786;2.7942,1.9135,8.5719;3.0022,.5896,9.3475;1.8599,7.3388,5.3251;2.8836,-.4737,8.5127;2.0672,.45,10.3197;4.2156,.52,9.9312;1.9966,8.4047,6.1536;2.7842,7.4669,4.3411;.6402,7.415,4.7558;2.4316,3.9651,7.3375;.9904,6.0341,11.1707;1.2854,5.4382,12.0385;1.4469,7.0256,11.2345;-.0982,6.1335,11.1473;1.4395,5.3762,9.9607;1.7997,4.8531,8.9965;3.9079,1.9242,3.5026;3.4029,.9617,3.3844;3.6841,2.5629,2.6438;4.9875,1.7651,3.5697;3.4403,2.5666,4.7139;3.068,3.08,5.6786;/R:/0/N:16,22,20,26,3,6,8,7,15,12,13,14,9,10,11,21,27,2,5,1,4/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13,14,15)(16,17)(18,19,20,21)/CRV:3.2,4.2,5.3,6.3,9.6,16.2,17.2 Method DFT(GTOs) Exchange TPSS Correlation TPSS LDAOpt PW91-LDA PostSCFGGA off NL short-range parameter 5.000000 RI-approximation to the Coulomb term is turned on functions 1135 IntName Co_2TFA_2ACN HFTyp UHF Charge 0 Mult 4 NEL 181 Dim 768 ENuc 2285.0682192626 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Method DFT(GTOs) Exchange TPSS Correlation TPSS LDAOpt PW91-LDA PostSCFGGA off NL short-range parameter 5.000000 RI-approximation to the Coulomb term is turned on functions 1135 IntName Co_2TFA_2ACN HFTyp UHF Charge 0 Mult 4 NEL 181 Dim 768 ENuc 2266.0319713797 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. 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def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CPCM(Acetonitrile) maxcore 3200 pal nprocs 8 scf HFTyp UKS 361.02021919999993 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2.0400 1.7640 2.4000 1.3200 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 2802 Cavity Volume 2206.6205 Cavity Surface-area 1224.9598 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! 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21 22 23 24 25 26 O O C O O C C C F F F F F F Co C H H H C N C H H H C N -0.441343 -0.441206 0.318684 -0.429647 -0.429847 0.318600 0.397183 0.397135 -0.153248 -0.152066 -0.147667 -0.153196 -0.152152 -0.147668 0.684955 -0.027418 0.116831 0.117501 0.118428 -0.108127 0.048430 -0.027507 0.117612 0.116635 0.118519 -0.108004 0.048582 0.062324 0.062231 0.000190 0.062089 0.062126 0.000186 0.005098 0.005100 0.000125 0.000085 0.000761 0.000131 0.000078 0.000760 2.704441 0.002236 -0.000737 -0.000039 0.000764 -0.000402 0.015328 0.002238 0.000055 -0.000775 0.000707 -0.000430 0.015332 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C O O C C C F F F F F F Co C H H H C N C H H H C N 0.121667 0.121643 -0.546993 0.125470 0.125492 -0.546956 -0.626955 -0.626959 0.187032 0.188771 0.199596 0.187141 0.188651 0.199595 -0.095253 0.055253 0.056094 0.056621 0.057089 -0.028631 0.202607 0.055228 0.056684 0.056035 0.057084 -0.028651 0.202647 0.061676 0.061590 0.006497 0.061495 0.061525 0.006498 0.003065 0.003065 0.000335 0.000301 0.001105 0.000346 0.000290 0.001103 2.642500 0.000771 -0.000366 0.000038 0.000492 0.006257 0.037114 0.000769 0.000091 -0.000388 0.000460 0.006242 0.037129 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C O O C C C F F F F F F Co C H H H C N C H H H C N 8.4413 8.4412 5.6813 8.4296 8.4298 5.6814 5.6028 5.6029 9.1532 9.1521 9.1477 9.1532 9.1522 9.1477 26.3150 6.0274 0.8832 0.8825 0.8816 6.1081 6.9516 6.0275 0.8824 0.8834 0.8815 6.1080 6.9514 8.0000 8.0000 6.0000 8.0000 8.0000 6.0000 6.0000 6.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 27.0000 6.0000 1.0000 1.0000 1.0000 6.0000 7.0000 6.0000 1.0000 1.0000 1.0000 6.0000 7.0000 -0.4413 -0.4412 0.3187 -0.4296 -0.4298 0.3186 0.3972 0.3971 -0.1532 -0.1521 -0.1477 -0.1532 -0.1522 -0.1477 0.6850 -0.0274 0.1168 0.1175 0.1184 -0.1081 0.0484 -0.0275 0.1176 0.1166 0.1185 -0.1080 0.0486 2.0373 2.0374 4.0543 2.0364 2.0363 4.0544 4.5727 4.5729 1.1544 1.1568 1.1691 1.1545 1.1566 1.1691 4.6148 3.9042 1.0034 1.0034 1.0033 3.7870 3.1588 3.9042 1.0034 1.0035 1.0032 3.7867 3.1588 2.0339 2.0340 4.0542 2.0330 2.0329 4.0543 4.5727 4.5729 1.1544 1.1568 1.1691 1.1545 1.1566 1.1691 2.2684 3.9042 1.0034 1.0034 1.0033 3.7869 3.1574 3.9042 1.0034 1.0035 1.0032 3.7865 3.1575 0.0034 0.0034 0.0001 0.0034 0.0034 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.3464 0.0000 0.0000 0.0000 0.0000 0.0002 0.0014 0.0000 -0.0000 0.0000 0.0000 0.0002 0.0014 1.5552 0.3188 1.5555 0.3182 1.5616 0.9665 1.5619 0.3179 0.3184 0.9665 1.1493 1.1543 1.1719 1.1496 1.1540 1.1719 0.4474 0.4477 0.9476 0.9468 0.9466 1.0286 2.6350 0.9467 0.9477 0.9466 1.0285 2.6348 0 5 0 14 1 2 1 14 2 4 2 7 3 5 3 14 4 14 5 6 6 8 6 9 6 10 7 11 7 12 7 13 14 20 14 26 15 16 15 17 15 18 15 19 19 20 21 22 21 23 21 24 21 25 25 26 -0.033015412 -2701.649473994963 0.136507266 -0.107056955 0.029450311 0.081372997 -0.063188818 0.018184179 0.011431544 -0.008528054 0.002903490 SCF 0.034733491 0.088285519 298.15 1.00 367.06 -2701.64947399 0.14519966 0.02207990 0.00141627 0.00141627 -2701.47936189 0.02491244 0.14519966 0.17011211 -2701.47936189 0.00094421 -2701.47841768 0.00130891 0.04387396 0.01664268 0.02071291 0.08253847 -2701.47841768 -0.08253847 -2701.56095615 0.08851785