Orca 6.0.0 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 30 31 32 33 34 35 O O C O O C C C F F F F F F O H H Cu C N C H H H 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 2 6 2 4 4 4 419.66051919999995 AuxInfo=1/0/N:6,7,9,10,11,1,4;3,8,12,13,14,2,5;21,19,20;27,25,26;33,31,32;18;15/E:2*(3,4,5)(6,7);;;;;/CRV:2*1.3,6.1,7-1;3*2.2,3.1;;/rA:36nO1O1C3OOC3CCFFFFFFO3HHCuC2N1CHHHC2N1CHHHC2N2CHHH/rB:;s2;;s3;s1s4;s6;s3;s7;s7;s7;s8;s8;s8;;s15;s15;s4s5s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;;s18s31;s31;s33;s33;s33;/rC:1.4778,.7642,7.5819;.7343,4.4627,4.5832;1.5948,5.2932,4.9175;2.8838,2.3086,8.4979;2.331,5.3412,5.9534;2.3798,1.1509,8.3415;3.0502,.0962,9.2784;1.8799,6.48,3.9437;4.371,-.0375,8.9855;2.4864,-1.1247,9.1668;2.9617,.4682,10.5814;3.1462,6.4002,3.4537;1.0395,6.4939,2.8884;1.7656,7.6771,4.5726;.6968,3.1723,6.873;.5791,3.4483,5.9185;.8359,2.1832,6.9303;2.5038,3.8751,7.3104;3.1632,2.3385,4.1731;3.4624,2.3775,5.2932;2.7759,2.3028,2.773;1.7275,2.0043,2.6924;2.9022,3.2962,2.3346;3.4005,1.5856,2.234;1.3732,5.6959,10.0011;1.7283,5.15,9.0445;.9253,6.3815,11.2002;1.424,5.9523,12.0733;1.1704,7.4443,11.127;-.1564,6.2638,11.3053;5.4672,4.8114,7.7476;4.3766,4.4664,7.5986;6.8374,5.2437,7.9319;6.8457,6.2345,8.3941;7.3583,4.5324,8.5784;7.3361,5.2888,6.9599;/R:/0/N:33,31,3,6,8,7,18,12,13,14,9,10,11,32,2,1,15,5,4;21,19,20;27,25,26/E:(3,4)(5,6)(8,9,10,11,12,13)(15,16)(18,19);;/CRV:2.2,3.3,4.3,7.4,14.2,15.1,16.1,17.3;2*2.2,3.1 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 1388 IntName Cu_2TFA_1H2O_3ACN_Iso1 HFTyp UHF Charge 0 Mult 2 NEL 215 Dim 962 ENuc 3014.2251167156 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 1388 IntName Cu_2TFA_1H2O_3ACN_Iso1 HFTyp UHF Charge 0 Mult 2 NEL 215 Dim 962 ENuc 3014.4419920611 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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AuxInfo=1/0/N:6,7,9,10,11,1,4;3,8,12,13,14,2,5;21,19,20;27,25,26;33,31,32;18;15/E:2*(3,4,5)(6,7);;;;;/CRV:2*1.3,6.1,7-1;3*2.2,3.1;;/rA:36nO1O1C3OOC3CCFFFFFFO3HHCuC2N1CHHHC2N1CHHHC2N2CHHH/rB:;s2;;s3;s1s4;s6;s3;s7;s7;s7;s8;s8;s8;;s15;s15;s4s5s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;;s18s31;s31;s33;s33;s33;/rC:1.4793,.7642,7.5795;.7346,4.4618,4.5831;1.5933,5.2935,4.9186;2.8816,2.3098,8.4993;2.3278,5.3429,5.9557;2.3804,1.1513,8.3401;3.0526,.0957,9.2749;1.8789,6.4805,3.945;4.3737,-.0347,8.9823;2.4913,-1.126,9.1601;2.9629,.4644,10.5788;3.1481,6.4051,3.4618;1.044,6.4902,2.8852;1.7566,7.6776,4.5723;.6952,3.1719,6.8733;.5783,3.4478,5.9186;.8357,2.1829,6.9302;2.5006,3.8769,7.3125;3.1668,2.3419,4.178;3.4696,2.3816,5.2971;2.7791,2.3051,2.778;1.7297,2.0098,2.6982;2.9082,3.2973,2.3377;3.4015,1.5851,2.2402;1.369,5.6976,10.0025;1.727,5.1512,9.0474;.9207,6.3835,11.2013;1.4221,5.9572,12.0742;1.1626,7.447,11.1261;-.1606,6.2631,11.3085;5.466,4.8102,7.7462;4.373,4.4704,7.6029;6.8389,5.2365,7.9245;6.8535,6.2365,8.3661;7.3531,4.5352,8.587;7.3399,5.2578,6.9529;/R:/0/N:33,31,3,6,8,7,18,12,13,14,9,10,11,32,2,1,15,5,4;21,19,20;27,25,26/E:(3,4)(5,6)(8,9,10,11,12,13)(15,16)(18,19);;/CRV:2.2,3.3,4.3,7.4,14.2,15.1,16.1,17.3;2*2.2,3.1 -3168.63058211385533 3014.22511671561597 -6182.81080528373423 -10400.95217622095515 4218.14137093722093 -0.04489354573707 -6328.78441767104960 3160.15383555719382 2.00268238414892 108.000017580766 107.000018003978 215.000035584744 -244.465130304633 -7.707244572708 -252.172374877340 0.751444 0.5 0.750000 0.001444 -0.048038795 0.751444 0.5 0.750000 0.001444 -0.048042168 0.751444 0.5 0.750000 0.001444 -0.048041761 0.751444 0.5 0.750000 0.001444 -0.048043693 0.751444 0.5 0.750000 0.001444 -0.048054354 0.751444 0.5 0.750000 0.001444 -0.048035968 0.751444 0.5 0.750000 0.001444 -0.048046164 0.751444 0.5 0.750000 0.001444 -0.048047400 0.751444 0.5 0.750000 0.001444 -0.048053308 0.751444 0.5 0.750000 0.001444 -0.048052702 0.751444 0.5 0.750000 0.001444 -0.048051247 0.751444 0.5 0.750000 0.001444 -0.048050665 0.751444 0.5 0.750000 0.001444 -0.048049954 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 Cu N 1.8240 2.0400 1.7640 1.3200 1.6800 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 3631 Cavity Volume 2740.6805 Cavity Surface-area 1503.1379 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s 0.751444 0.5 0.750000 0.001444 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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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