Orca 6.0.1 RELEASE 1 2 3 4 17s13p7d2f1g 12s6p3d1f 12s6p3d1f 5s3p1d 6s6p4d2f1g 6s3p3d1f 6s3p3d1f 3s3p1d 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 Zn N N N N C H C C C C C C H C C H C H C C H C H C H C C H N N N N C H C C C C C C H C C H C H C C H C H C H C C H 1 2 2 2 2 3 4 3 3 3 3 3 3 4 3 3 4 3 4 3 3 4 3 4 3 4 3 3 4 2 2 2 2 3 4 3 3 3 3 3 3 4 3 3 4 3 4 3 3 4 3 4 3 4 3 3 4 561.805 AuxInfo=1/0/N:6,13,56,53,25,28,41,34,18,23,49,44,16,21,51,46,8,10,43,39,11,15,38,36,27,9,20,12,40,48,37,55,5,4,32,33,3,2,30,31;1/E:(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);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33-1,34-1,35-1,36-1,37.2,38.2,39.2,40.2;/rA:57nZnN2N2NNC3HC3C3C3C3C3C3HC3C3HC3HC3C3HC3HC3HC3C3HN2N2NNC3HC3C3C3C3C3C3HC3C3HC3HC3C3HC3HC3HC3C3H/rB:;;s1;s1;;s6;;s2s5;s8s9;;s2s11;s6;s13;s11;s11;s16;s6s8;s18;s3s4;s15;s21;s10s13;s23;s16;s25;s3s5s8;s21s25;s28;;;s1s12;s1;;s34;;s30s33;s36s37;;s4s30s39;s34;s41;s20s39;s39;s44;s34s36;s46;s15s31s32;s43;s49;s38s41;s51;s44;s53;s31s33s36;s49s53;s56;/rC:8.3867,1.6411,9.4125;11.7346,1.5378,9.3185;8.4811,1.6157,12.7677;7.0189,1.6295,10.8621;9.8293,1.5824,10.7802;12.6565,1.5847,14.4094;12.9824,1.5918,15.4434;10.9302,1.5897,12.7819;11.1577,1.561,10.5072;11.8917,1.566,11.7628;11.7499,1.4996,6.8688;11.0904,1.528,8.1649;13.6166,1.5609,13.392;14.6677,1.5502,13.6572;10.7307,1.499,5.907;13.086,1.4765,6.4981;13.8747,1.4768,7.2416;11.3013,1.5991,14.1182;10.558,1.6172,14.9068;7.2919,1.6195,12.1919;11.0237,1.4751,4.5516;10.2358,1.4745,3.8072;13.2473,1.5509,12.0559;13.9915,1.5321,11.268;13.3772,1.4532,5.1429;14.4111,1.4351,4.8173;9.6341,1.5991,12.1226;12.3598,1.4525,4.1827;12.6249,1.4339,3.1316;5.0314,1.608,9.5132;8.286,1.5344,6.0648;9.7485,1.5429,7.9689;6.9372,1.5784,8.052;4.1109,1.5459,4.4223;3.7854,1.5332,3.3882;5.8368,1.5571,6.0503;5.6085,1.5918,8.3247;4.8749,1.5793,7.069;5.0171,1.6091,11.9628;5.6755,1.6151,10.6668;3.1505,1.5682,5.4394;2.0994,1.5722,5.1739;6.0364,1.6121,12.9247;3.6806,1.6002,12.3339;2.892,1.597,11.5903;5.4661,1.5397,4.7139;6.2098,1.5221,3.9256;9.4751,1.5267,6.6407;5.743,1.6062,14.2805;6.531,1.6076,15.0248;3.5193,1.5849,6.7755;2.7748,1.6018,7.5631;3.3894,1.596,13.689;2.3554,1.5901,14.0148;7.1328,1.5559,6.7099;4.407,1.599,14.6494;4.1417,1.5953,15.7006;/R:/0/N:6,13,56,53,25,28,41,34,18,23,49,44,16,21,51,46,8,10,43,39,11,15,38,36,27,9,20,12,40,48,37,55,3,2,30,31,5,4,32,33,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.2,34.2,35.2,36.2,41.4 Method DFT(GTOs) Functional kind Exchange-Correlation Functional name wB97M-V exchange-correlation functional Functional family Hybrid MGGA Functional refs [ 0] N. Mardirossian and M. Head-Gordon., J. Chem. Phys. 144, 214110 (2016), doi: 10.1063/1.4952647 Fraction of HF Exchange (short range) 0.1500 Fraction of HF Exchange (long range) 1.0000 Range separation parameter mu 0.3000 Functional external parameters 17 Parameter 0 _cx00 = 8.500000e-01 : u^00 coefficient for exchange Parameter 1 _cx01 = 1.007000e+00 : u^01 coefficient for exchange Parameter 2 _cx10 = 2.590000e-01 : u^10 coefficient for exchange Parameter 3 _css00 = 4.430000e-01 : u^00 coefficient for same-spin correlation Parameter 4 _css04 = -1.437000e+00 : u^04 coefficient for same-spin correlation Parameter 5 _css10 = -4.535000e+00 : u^10 coefficient for same-spin correlation Parameter 6 _css20 = -3.390000e+00 : u^20 coefficient for same-spin correlation Parameter 7 _css43 = 4.278000e+00 : u^43 coefficient for same-spin correlation Parameter 8 _cos00 = 1.000000e+00 : u^00 coefficient for opposite-spin correlation Parameter 9 _cos10 = 1.358000e+00 : u^10 coefficient for opposite-spin correlation Parameter 10 _cos20 = 2.924000e+00 : u^20 coefficient for opposite-spin correlation Parameter 11 _cos21 = -8.812000e+00 : u^21 coefficient for opposite-spin correlation Parameter 12 _cos60 = -1.390000e+00 : u^60 coefficient for opposite-spin correlation Parameter 13 _cos61 = 9.142000e+00 : u^61 coefficient for opposite-spin correlation Parameter 14 _alpha = 1.000000e+00 : fraction of HF exchange Parameter 15 _beta = -8.500000e-01 : fraction of short-range exchange Parameter 16 _omega = 3.000000e-01 : range-separation constant Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.850000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 NL short-range parameter 6.000000 NL long-range parameter 0.010000 RI-approximation to the Coulomb term is turned on functions 2225 RIJ-COSX (HFX calculated with COS-X)) on IntName part_Zn_SMD-MeCN HFTyp RHF Charge 0 Mult 1 NEL 294 Dim 1819 ENuc 5068.0997107767 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) 2.000e-06 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 0 1 wB97M-V def2-TZVPPD VeryTightSCF SMD(acetonitrile) pal nproc 22 end %maxcore 10000 561.805 AuxInfo=1/0/N:6,13,56,53,25,28,41,34,18,23,49,44,16,21,51,46,8,10,43,39,11,15,38,36,27,9,20,12,40,48,37,55,5,4,32,33,3,2,30,31;1/E:(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);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33-1,34-1,35-1,36-1,37.2,38.2,39.2,40.2;/rA:57nZnN2N2NNC3HC3C3C3C3C3C3HC3C3HC3HC3C3HC3HC3HC3C3HN2N2NNC3HC3C3C3C3C3C3HC3C3HC3HC3C3HC3HC3HC3C3H/rB:;;s1;s1;;s6;;s2s5;s8s9;;s2s11;s6;s13;s11;s11;s16;s6s8;s18;s3s4;s15;s21;s10s13;s23;s16;s25;s3s5s8;s21s25;s28;;;s1s12;s1;;s34;;s30s33;s36s37;;s4s30s39;s34;s41;s20s39;s39;s44;s34s36;s46;s15s31s32;s43;s49;s38s41;s51;s44;s53;s31s33s36;s49s53;s56;/rC:8.3867,1.6411,9.4125;11.7346,1.5378,9.3185;8.4811,1.6157,12.7677;7.0189,1.6295,10.8621;9.8293,1.5824,10.7802;12.6565,1.5847,14.4094;12.9824,1.5918,15.4434;10.9302,1.5897,12.7819;11.1577,1.561,10.5072;11.8917,1.566,11.7628;11.7499,1.4996,6.8688;11.0904,1.528,8.1649;13.6166,1.5609,13.392;14.6677,1.5502,13.6572;10.7307,1.499,5.907;13.086,1.4765,6.4981;13.8747,1.4768,7.2416;11.3013,1.5991,14.1182;10.558,1.6172,14.9068;7.2919,1.6195,12.1919;11.0237,1.4751,4.5516;10.2358,1.4745,3.8072;13.2473,1.5509,12.0559;13.9915,1.5321,11.268;13.3772,1.4532,5.1429;14.4111,1.4351,4.8173;9.6341,1.5991,12.1226;12.3598,1.4525,4.1827;12.6249,1.4339,3.1316;5.0314,1.608,9.5132;8.286,1.5344,6.0648;9.7485,1.5429,7.9689;6.9372,1.5784,8.052;4.1109,1.5459,4.4223;3.7854,1.5332,3.3882;5.8368,1.5571,6.0503;5.6085,1.5918,8.3247;4.8749,1.5793,7.069;5.0171,1.6091,11.9628;5.6755,1.6151,10.6668;3.1505,1.5682,5.4394;2.0994,1.5722,5.1739;6.0364,1.6121,12.9247;3.6806,1.6002,12.3339;2.892,1.597,11.5903;5.4661,1.5397,4.7139;6.2098,1.5221,3.9256;9.4751,1.5267,6.6407;5.743,1.6062,14.2805;6.531,1.6076,15.0248;3.5193,1.5849,6.7755;2.7748,1.6018,7.5631;3.3894,1.596,13.689;2.3554,1.5901,14.0148;7.1328,1.5559,6.7099;4.407,1.599,14.6494;4.1417,1.5953,15.7006;/R:/0/N:6,13,56,53,25,28,41,34,18,23,49,44,16,21,51,46,8,10,43,39,11,15,38,36,27,9,20,12,40,48,37,55,3,2,30,31,5,4,32,33,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.2,34.2,35.2,36.2,41.4 Epsilon 35.6880 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 Solvent: ACETONITRILE Soln 1.3442 Soln25 1.3416 Sola 0.0700 Solb 0.3200 Solg 41.2500 Solc 0.0000 Solh 0.0000 Scheme Element-dependent radii Calculating surface done! ( 0.0s) Cavity surface points 4363 Cavity Volume 3379.0496 Cavity Surface-area 1711.1637 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -3446.64582716949735 5068.09971077671526 -8515.77760470256908 -14835.61709046215219 6319.83948575958220 -0.02749776251016 -6886.72538232400075 3440.07955515450385 2.00190875586152 147.000332690524 147.000332690524 294.000665381048 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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-13.7690 -13.1596 -13.1593 -13.1417 -12.7958 -12.7445 -12.7435 -12.6274 -12.5464 -12.5440 -12.5049 -12.3510 -12.0362 -12.0349 -12.0028 -11.6653 -11.6631 -11.5302 -10.6783 -10.6762 -10.2568 -10.1682 -9.7167 -9.6568 -9.6284 -9.6031 -9.6025 -9.3785 -9.3762 -9.3262 -9.2178 -6.4066 -1.5985 -1.5980 0.6853 0.6957 0.7603 0.8810 0.8814 0.9925 1.2058 1.2062 1.2293 -0.0000000 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 Zn N N N N C H C C C C C C H C C H C H C C H C H C H C C H N N N N C H C C C C C C H C C H C H C C H C H C H C C H -0.376205 -0.756598 -0.782646 -0.467761 -0.480801 -0.605582 0.300289 0.528011 0.253662 0.686305 0.419449 0.463353 -0.493279 0.309746 0.618758 -0.286082 0.324773 -0.225624 0.337874 0.334460 -0.343139 0.329117 -0.384019 0.331208 -0.539543 0.308412 0.289995 -0.544419 0.311921 -0.769114 -0.763050 -0.452164 -0.473197 -0.509831 0.318155 0.516298 0.296219 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