Orca 6.0.1 RELEASE 1 2 3 4 5 6 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 17s12p7d2f1g 11s6p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 6s5p4d2f1g 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 27 28 29 O O C O O C C C F F F F F F O H H Co C N C H H H C N C H H H 1 1 2 1 1 2 2 2 3 3 3 3 3 3 1 4 4 5 2 6 2 4 4 4 2 6 2 4 4 4 377.01961919999997 AuxInfo=1/0/N:6,7,9,10,11,1,4;3,8,12,13,14,2,5;21,19,20;27,25,26;18;15/E:2*(3,4,5)(6,7);;;;/CRV:2*1.3,6.1,7-1;2*2.2,3.1;;/rA:30nO1O1C3OOC3CCFFFFFFO3HHCoC2N2CHHHC2N2CHHH/rB:;s2;;s3;s1s4;s6;s3;s7;s7;s7;s8;s8;s8;;s15;s15;s4s5s15;;s18s19;s19;s21;s21;s21;;s18s25;s25;s27;s27;s27;/rC:.5762,1.1803,8.2462;1.6349,2.678,4.3855;2.8396,2.5792,4.6767;2.7462,1.8634,8.2887;3.4346,2.8314,5.7695;1.7781,1.085,8.5505;2.2195,-.15,9.3959;3.8195,2.0802,3.5693;3.2497,-.8116,8.8091;1.22,-1.0387,9.5781;2.6431,.2423,10.6283;4.4964,.9739,3.9734;3.1869,1.7685,2.4183;4.7445,3.0339,3.2783;.6192,3.3811,6.7472;.8016,3.1006,5.8029;.4065,2.5385,7.2463;2.5289,3.6419,7.3737;2.9346,6.463,6.0211;2.7835,5.4441,6.5433;3.1261,7.7406,5.3657;3.3649,8.501,6.114;3.9472,7.6603,4.6483;2.2082,8.019,4.8409;1.7552,4.8343,10.1906;2.0587,4.4343,9.1506;1.3735,5.3332,11.4958;1.0409,4.4989,12.1193;2.2334,5.82,11.9639;.5602,6.0554,11.3848;/R:/0/N:21,27,19,25,3,6,8,7,18,12,13,14,9,10,11,20,26,2,1,15,5,4/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13,14,15)(16,17)(18,19)(21,22)/CRV:3.2,4.2,5.3,6.3,9.5,16.2,17.2,18.1,19.1,20.3 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 1206 IntName Co_2TFA_1H2O_2ACN_Iso3 HFTyp UHF Charge 0 Mult 4 NEL 191 Dim 827 ENuc 2474.8738274907 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 1206 IntName Co_2TFA_1H2O_2ACN_Iso3 HFTyp UHF Charge 0 Mult 4 NEL 191 Dim 827 ENuc 2456.9664359018 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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3.750000 0.006012 -0.036855572 3.756010 1.5 3.750000 0.006010 -0.036856516 3.756010 1.5 3.750000 0.006010 -0.036857361 3.756010 1.5 3.750000 0.006010 -0.036858328 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM O C F H Co N 1.8240 2.0400 1.7640 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 3049 Cavity Volume 2349.2747 Cavity Surface-area 1296.9899 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s 3.756010 1.5 3.750000 0.006010 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-7.1526 -6.9628 -6.7143 -6.7114 -6.4929 -5.6878 -1.3369 -1.2283 -1.1696 -0.9685 -0.7574 -0.6206 0.1019 0.8088 1.2595 1.6253 2.3202 UP 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.084158 0.083517 -0.549639 0.130672 0.130811 -0.549706 -0.624789 -0.624810 0.180259 0.192122 0.176523 0.179793 0.191929 0.177104 0.379171 -0.148877 -0.149163 -0.053380 -0.026463 0.196686 0.055935 0.056482 0.056934 0.057534 -0.026524 0.196844 0.055923 0.056605 0.057314 0.057034 0.001036 0.001250 0.005608 0.060453 0.060532 0.005536 0.004984 0.005017 0.000158 0.001354 0.000099 0.000179 0.001372 0.000067 0.084726 0.005520 0.005486 2.658061 0.009453 0.038297 0.001093 -0.000172 0.000059 0.000540 0.009512 0.038240 0.001099 -0.000142 0.000329 0.000255 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 27 28 29 O O C O O C C C F F F F F F O H H Co C N C H H H C N C H H H 8.4331 8.4330 5.6986 8.4369 8.4367 5.6966 5.5926 5.5927 9.1579 9.1529 9.1608 9.1582 9.1530 9.1604 8.4492 0.7508 0.7501 26.3497 6.0936 6.9561 6.0215 0.8825 0.8819 0.8814 6.0951 6.9575 6.0217 0.8821 0.8816 0.8818 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 8.0000 1.0000 1.0000 27.0000 6.0000 7.0000 6.0000 1.0000 1.0000 1.0000 6.0000 7.0000 6.0000 1.0000 1.0000 1.0000 -0.4331 -0.4330 0.3014 -0.4369 -0.4367 0.3034 0.4074 0.4073 -0.1579 -0.1529 -0.1608 -0.1582 -0.1530 -0.1604 -0.4492 0.2492 0.2499 0.6503 -0.0936 0.0439 -0.0215 0.1175 0.1181 0.1186 -0.0951 0.0425 -0.0217 0.1179 0.1184 0.1182 2.0688 2.0690 4.2253 2.0261 2.0261 4.2214 4.5402 4.5392 1.1451 1.1620 1.1407 1.1445 1.1619 1.1415 2.0986 1.0736 1.0729 4.7365 3.7758 3.1253 3.9078 1.0034 1.0035 1.0035 3.7790 3.1264 3.9077 1.0037 1.0034 1.0037 2.0688 2.0689 4.2252 2.0228 2.0228 4.2214 4.5402 4.5392 1.1451 1.1620 1.1407 1.1445 1.1619 1.1415 2.0921 1.0736 1.0729 2.3830 3.7756 3.1241 3.9078 1.0034 1.0035 1.0035 3.7788 3.1251 3.9077 1.0037 1.0034 1.0037 0.0000 0.0000 0.0000 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 0.0000 0.0000 2.3535 0.0001 0.0012 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0012 0.0000 0.0000 0.0000 0.0000 1.6986 0.1763 1.6998 0.1753 1.5217 0.9674 1.5208 0.3690 0.3692 0.9677 1.1426 1.1629 1.1366 1.1416 1.1627 1.1375 0.8530 0.8514 0.4499 0.4659 0.4652 2.6293 1.0317 0.9459 0.9462 0.9458 2.6313 1.0313 0.9470 0.9448 0.9464 0 5 0 16 1 2 1 15 2 4 2 7 3 5 3 17 4 17 5 6 6 8 6 9 6 10 7 11 7 12 7 13 14 15 14 16 14 17 17 19 17 25 18 19 18 20 20 21 20 22 20 23 24 25 24 26 26 27 26 28 26 29 -0.036858478 -2778.144590133731 -8.535839724 8.625895759 0.090056035 29.713202804 -22.339002209 7.374200596 9.215926917 -6.315609472 2.900317446 SCF 7.924568493 20.142652346 298.15 1.00 385.08 -2778.14459013 0.17027496 0.02487321 0.00141627 0.00141627 -2777.94660943 0.02770575 0.17027496 0.19798071 -2777.94660943 0.00094421 -2777.94566522 0.00130891 0.04919951 0.01682305 0.02078077 0.08811224 -2777.94566522 -0.08811224 -2778.03377746 0.11081268