Orca 5.0.4 RELEASE 1 2 3 4 5 7s6p5d1f 7s4p1d 4s1p 7s4p1d 7s4p1d 5s3p2d1f 3s2p1d 2s1p 3s2p1d 3s2p1d 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 Ru C C C C C C H H H H H H O C N C H C C C C C H H H H H C H H H O C C H H H N C H C C C C C H H H H H 1 2 2 2 2 2 2 3 3 3 3 3 3 4 2 5 2 3 2 2 2 2 2 3 3 3 3 3 2 3 3 3 4 2 2 3 3 3 5 2 3 2 2 2 2 2 3 3 3 3 3 1 Ru ECP SD(28,MWB) 0 Ru 1 425.3175999999998 AuxInfo=1/0/N:35,45,44,46,43,42,34,40,39,33;29,21,20,22,19,23,15,17,16,14;2,3,6,4,7,5;1/E:(3,4)(5,6);;(1,2,3,4,5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;2.3,3.3,4.3,5.3,6.2,7.3,8.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3;/rA:51nRuCCCCCCHHHHHHOC3NC3HC3C3C3C3C3HHHHHCHHHOC3CHHHNC3HC3C3C3C3C3HHHHH/rB:s1;s1s2;s1s3;s1s4;s1s2;s1s5s6;s2;s3;s4;s5;s6;s7;s1;s14;s15;s16;s16;s17;s19;s20;s21;s1s17s22;;s19;s20;s21;s22;s15;s29;s29;s29;s24;s33;s34;s35;s35;s35;s34;s39;s39;s40;s40;s43;s44;s42s45;s42;s43;s44;s45;s46;/rC:-3.1877,2.8925,-3.1233;-3.6162,3.3031,-.9289;-3.9613,1.9798,-1.2028;-3.0506,1.1507,-1.9266;-1.7264,1.5972,-2.211;-2.3524,3.7992,-1.3716;-1.371,2.9276,-1.9191;-4.3479,3.9889,-.4975;-4.9707,1.6189,-.9952;-3.3621,.1539,-2.2472;-1.0373,.9372,-2.7418;-2.1257,4.8621,-1.2585;-.3917,3.3193,-2.1987;-5.0268,3.1606,-3.9196;-5.4255,3.246,-5.1038;-4.5916,3.208,-6.1452;-3.1989,3.0614,-6.1686;-5.0271,3.2817,-7.0594;-2.6375,3.0367,-7.4585;-1.2725,2.9015,-7.6302;-.441,2.7973,-6.5084;-1.0023,2.8134,-5.2385;-2.3982,2.9451,-4.9993;-1.649,4.8816,-5.202;-3.2857,3.1288,-8.3349;-.8536,2.8661,-8.638;.6381,2.6793,-6.6307;-.3303,2.7085,-4.3852;-6.886,3.3695,-5.3695;-7.3639,2.3961,-5.1735;-7.1114,3.6706,-6.3998;-7.3218,4.0911,-4.6656;-1.5581,5.8685,-5.2555;-.6674,6.3325,-6.092;.6871,6.6425,-5.5876;1.1473,5.7082,-5.2258;.5927,7.3074,-4.7144;1.341,7.1072,-6.3353;-.9952,6.5817,-7.3312;-2.2201,6.3394,-8.0169;-.2511,6.9703,-7.9101;-2.1264,6.0042,-9.3708;-3.4604,6.4665,-7.3874;-4.6137,6.23,-8.1309;-4.5329,5.8691,-9.4769;-3.2877,5.7607,-10.0971;-1.1513,5.9336,-9.8602;-3.5289,6.7751,-6.345;-5.5902,6.3658,-7.6595;-5.4442,5.7019,-10.0551;-3.2188,5.5034,-11.156;/R:/0/N:29,20,21,19,22,15,17,23,2,3,6,4,7,5,16,14,1;35,45,44,46,43,42,34,40,39,33/E:(9,10,11,12,13,14);(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.8;2.3,3.3,4.3,5.3,6.3,7.3,8.3 Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 1627 RIJ-COSX (HFX calculated with COS-X)) on IntName qcits_Ru_CH_activation_freq_high_sp_Compound_1 HFTyp RHF Charge 2 Mult 1 NEL 200 Dim 515 ENuc 2746.2296957676 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off 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 TolErr 5.000e-07 Smallest eigenvalue 1.969e-04 Time for diagonalization 0.067 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.094 sec PBE0 D3BJ def2-SVP def2/J TightSCF defgrid3 RIJCOSX Freq EnGrad %basis newECP Ru "SDD" end end 2 1 freq temp 333.15 end 0.00 0.00 0.00 0.00 0.00 0.00 -430.28 13.08 17.76 20.54 32.07 41.98 51.09 58.40 71.95 81.41 104.95 117.44 121.38 133.76 145.91 155.24 169.55 193.78 212.09 242.23 272.35 281.17 291.89 324.56 343.66 371.55 384.37 398.15 408.02 415.42 427.59 437.83 448.00 465.77 503.98 519.87 533.51 594.50 611.21 614.40 624.99 627.03 636.84 639.50 661.52 676.03 704.55 711.10 716.55 745.89 775.32 800.04 808.61 856.37 857.17 868.60 872.55 895.63 917.37 932.06 955.25 977.54 979.87 988.62 989.77 992.64 998.37 1010.61 1011.61 1015.09 1018.05 1021.72 1026.36 1031.24 1037.47 1038.95 1041.59 1044.10 1053.56 1054.44 1059.53 1083.50 1094.36 1118.73 1155.33 1160.70 1164.94 1169.51 1181.55 1184.78 1195.22 1254.53 1257.30 1276.54 1294.83 1328.91 1339.91 1349.87 1374.01 1382.62 1404.57 1412.13 1423.51 1427.42 1447.89 1450.60 1460.49 1463.93 1472.17 1487.86 1503.50 1506.96 1533.67 1560.86 1572.81 1590.02 1597.72 1655.55 1659.72 1670.20 1678.53 1684.27 1721.32 3065.78 3077.99 3154.57 3174.48 3198.35 3205.68 3208.69 3208.74 3217.85 3217.93 3227.61 3230.83 3231.63 3232.13 3238.25 3238.43 3241.94 3242.86 3247.62 3251.91 3258.32 3317.10 3576.49 3621.80 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7s7p5d1f 11s6p2d1f 5s1p 11s6p2d1f 11s6p2d1f 6s4p3d1f 5s3p2d1f 3s1p 5s3p2d1f 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Ru C C C C C C H H H H H H O C N C H C C C C C H H H H H C H H H O C C H H H N C H C C C C C H H H H H 1 2 2 2 2 2 2 3 3 3 3 3 3 4 2 5 2 3 2 2 2 2 2 3 3 3 3 3 2 3 3 3 4 2 2 3 3 3 5 2 3 2 2 2 2 2 3 3 3 3 3 1 Ru ECP SD(28,MWB) 0 Ru 1 425.3175999999998 AuxInfo=1/0/N:35,45,44,46,43,42,34,40,39,33;29,21,20,22,19,23,15,17,16,14;2,3,6,4,7,5;1/E:(3,4)(5,6);;(1,2,3,4,5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;2.3,3.3,4.3,5.3,6.2,7.3,8.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3;/rA:51nRuCCCCCCHHHHHHOC3NC3HC3C3C3C3C3HHHHHCHHHOC3CHHHNC3HC3C3C3C3C3HHHHH/rB:s1;s1s2;s1s3;s1s4;s1s2;s1s5s6;s2;s3;s4;s5;s6;s7;s1;s14;s15;s16;s16;s17;s19;s20;s21;s1s17s22;;s19;s20;s21;s22;s15;s29;s29;s29;s24;s33;s34;s35;s35;s35;s34;s39;s39;s40;s40;s43;s44;s42s45;s42;s43;s44;s45;s46;/rC:-3.1877,2.8925,-3.1233;-3.6162,3.3031,-.9289;-3.9613,1.9798,-1.2028;-3.0506,1.1507,-1.9266;-1.7264,1.5972,-2.211;-2.3524,3.7992,-1.3716;-1.371,2.9276,-1.9191;-4.3479,3.9889,-.4975;-4.9707,1.6189,-.9952;-3.3621,.1539,-2.2472;-1.0373,.9372,-2.7418;-2.1257,4.8621,-1.2585;-.3917,3.3193,-2.1987;-5.0268,3.1606,-3.9196;-5.4255,3.246,-5.1038;-4.5916,3.208,-6.1452;-3.1989,3.0614,-6.1686;-5.0271,3.2817,-7.0594;-2.6375,3.0367,-7.4585;-1.2725,2.9015,-7.6302;-.441,2.7973,-6.5084;-1.0023,2.8134,-5.2385;-2.3982,2.9451,-4.9993;-1.649,4.8816,-5.202;-3.2857,3.1288,-8.3349;-.8536,2.8661,-8.638;.6381,2.6793,-6.6307;-.3303,2.7085,-4.3852;-6.886,3.3695,-5.3695;-7.3639,2.3961,-5.1735;-7.1114,3.6706,-6.3998;-7.3218,4.0911,-4.6656;-1.5581,5.8685,-5.2555;-.6674,6.3325,-6.092;.6871,6.6425,-5.5876;1.1473,5.7082,-5.2258;.5927,7.3074,-4.7144;1.341,7.1072,-6.3353;-.9952,6.5817,-7.3312;-2.2201,6.3394,-8.0169;-.2511,6.9703,-7.9101;-2.1264,6.0042,-9.3708;-3.4604,6.4665,-7.3874;-4.6137,6.23,-8.1309;-4.5329,5.8691,-9.4769;-3.2877,5.7607,-10.0971;-1.1513,5.9336,-9.8602;-3.5289,6.7751,-6.345;-5.5902,6.3658,-7.6595;-5.4442,5.7019,-10.0551;-3.2188,5.5034,-11.156;/R:/0/N:29,20,21,19,22,15,17,23,2,3,6,4,7,5,16,14,1;35,45,44,46,43,42,34,40,39,33/E:(9,10,11,12,13,14);(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.8;2.3,3.3,4.3,5.3,6.3,7.3,8.3 Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 1627 RIJ-COSX (HFX calculated with COS-X)) on IntName qcits_Ru_CH_activation_freq_high_sp_Compound_2 HFTyp RHF Charge 2 Mult 1 NEL 200 Dim 990 ENuc 2746.2296957676 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off 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 TolErr 5.000e-07 Smallest eigenvalue 3.925e-06 Time for diagonalization 0.235 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.103 sec Total time needed 0.344 sec PBE0 D4 def2-TZVP def2/J TightSCF defgrid3 RIJCOSX SP %basis newECP Ru "SDD" end end 2 1 cpcm smd true smdsolvent "1,2-DICHLOROETHANE" 425.3175999999998 AuxInfo=1/0/N:35,45,44,46,43,42,34,40,39,33;29,21,20,22,19,23,15,17,16,14;2,3,6,4,7,5;1/E:(3,4)(5,6);;(1,2,3,4,5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;2.3,3.3,4.3,5.3,6.2,7.3,8.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3;/rA:51nRuCCCCCCHHHHHHOC3NC3HC3C3C3C3C3HHHHHCHHHOC3CHHHNC3HC3C3C3C3C3HHHHH/rB:s1;s1s2;s1s3;s1s4;s1s2;s1s5s6;s2;s3;s4;s5;s6;s7;s1;s14;s15;s16;s16;s17;s19;s20;s21;s1s17s22;;s19;s20;s21;s22;s15;s29;s29;s29;s24;s33;s34;s35;s35;s35;s34;s39;s39;s40;s40;s43;s44;s42s45;s42;s43;s44;s45;s46;/rC:-3.1877,2.8925,-3.1233;-3.6162,3.3031,-.9289;-3.9613,1.9798,-1.2028;-3.0506,1.1507,-1.9266;-1.7264,1.5972,-2.211;-2.3524,3.7992,-1.3716;-1.371,2.9276,-1.9191;-4.3479,3.9889,-.4975;-4.9707,1.6189,-.9952;-3.3621,.1539,-2.2472;-1.0373,.9372,-2.7418;-2.1257,4.8621,-1.2585;-.3917,3.3193,-2.1987;-5.0268,3.1606,-3.9196;-5.4255,3.246,-5.1038;-4.5916,3.208,-6.1452;-3.1989,3.0614,-6.1686;-5.0271,3.2817,-7.0594;-2.6375,3.0367,-7.4585;-1.2725,2.9015,-7.6302;-.441,2.7973,-6.5084;-1.0023,2.8134,-5.2385;-2.3982,2.9451,-4.9993;-1.649,4.8816,-5.202;-3.2857,3.1288,-8.3349;-.8536,2.8661,-8.638;.6381,2.6793,-6.6307;-.3303,2.7085,-4.3852;-6.886,3.3695,-5.3695;-7.3639,2.3961,-5.1735;-7.1114,3.6706,-6.3998;-7.3218,4.0911,-4.6656;-1.5581,5.8685,-5.2555;-.6674,6.3325,-6.092;.6871,6.6425,-5.5876;1.1473,5.7082,-5.2258;.5927,7.3074,-4.7144;1.341,7.1072,-6.3353;-.9952,6.5817,-7.3312;-2.2201,6.3394,-8.0169;-.2511,6.9703,-7.9101;-2.1264,6.0042,-9.3708;-3.4604,6.4665,-7.3874;-4.6137,6.23,-8.1309;-4.5329,5.8691,-9.4769;-3.2877,5.7607,-10.0971;-1.1513,5.9336,-9.8602;-3.5289,6.7751,-6.345;-5.5902,6.3658,-7.6595;-5.4442,5.7019,-10.0551;-3.2188,5.5034,-11.156;/R:/0/N:29,20,21,19,22,15,17,23,2,3,6,4,7,5,16,14,1;35,45,44,46,43,42,34,40,39,33/E:(9,10,11,12,13,14);(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.8;2.3,3.3,4.3,5.3,6.3,7.3,8.3 Epsilon 10.1250 Refrac 1.4448 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Ru C H O N 2.0700 1.8500 1.2000 2.1140 1.8900 Solvent: 1,2-DICHLOROETHANE Soln 1.4448 Soln25 1.4425 Sola 0.1000 Solb 0.1100 Solg 45.8600 Solc 0.0000 Solh 0.5000 Calculating surface done! ( 0.0s) GEPOL surface points 2872 GEPOL Volume 2737.3350 GEPOL Surface-area 1437.8444 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -1206.51970443 2746.22969577 -3952.74940020 -7088.22273514 3135.47333494 -0.23070310 -2346.13404758 1139.61434315 2.05870877 100.000011112934 100.000011112934 200.000022225869 -120.673013480601 -6.869051795674 -127.542065276275 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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