Orca 6.1.1 RELEASE 1 2 3 4 5 6 7 14s9p1d 11s6p1d 5s 11s6p2d 8s7p6d 11s6p1d 14s9p1d 5s4p1d 5s3p1d 3s 5s3p2d 6s5p3d 5s3p1d 5s4p1d 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 P C C C C C C C C C C C C H C H C H C H C H C C C H C C C C C C C H C C C C H C H C H C H C H C C C H H O O H C H O O O O O O C C C C C H H H C C C C H H H C C C H H H Au Au P H H H H H H C C C H H H H H H C C C C C C H H H C C C H H N H S C O O C H H H H H H O C O C C C C H H H H C C H H H C C C C C H H H H H H H H H H H H H H C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 2 2 2 2 2 2 2 2 2 2 2 2 3 2 3 2 3 2 3 2 3 2 2 2 3 2 2 2 2 2 2 2 3 2 2 2 2 3 2 3 2 3 2 3 2 3 2 2 2 3 3 4 4 3 2 3 4 4 4 4 4 4 2 2 2 2 2 3 3 3 2 2 2 2 3 3 3 2 2 2 3 3 3 5 5 1 3 3 3 3 3 3 2 2 2 3 3 3 3 3 3 2 2 2 2 2 2 3 3 3 2 2 2 3 3 6 3 7 2 4 4 2 3 3 3 3 3 3 4 2 4 2 2 2 2 3 3 3 3 2 2 3 3 3 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 Au ECP Def2-ECP 84 Au 1 85 Au 1 1 Au ECP Def2-ECP 84 Au 1 85 Au 1 1642.7904220000012 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Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off RI-approximation to the Coulomb term is turned on functions 3673 IntName FP HFTyp RHF Charge 2 Mult 1 NEL 756 Dim 2237 ENuc 24463.5522938441 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 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 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 Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off RI-approximation to the Coulomb term is turned on functions 3673 IntName FP HFTyp RHF Charge 2 Mult 1 NEL 756 Dim 2237 ENuc 24629.5100105654 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) 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 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 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 15 6 6 6 6 6 6 6 6 6 6 6 6 1 6 1 6 1 6 1 6 1 6 6 6 1 6 6 6 6 6 6 6 1 6 6 6 6 1 6 1 6 1 6 1 6 1 6 6 6 1 1 8 8 1 6 1 8 8 8 8 8 8 6 6 6 6 6 1 1 1 6 6 6 6 1 1 1 6 6 6 1 1 1 79 79 15 1 1 1 1 1 1 6 6 6 1 1 1 1 1 1 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2 1 B97-3C Opt PAL32 CPCM(acetonitrile) VeryTightSCF Freq maxcore 10000 %geom # Constraints # { B 111 133 C } # { D 111 113 132 134 C } 1642.7904220000012 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( 0.1s) Cavity surface points 14607 Cavity Volume 10860.4358 Cavity Surface-area 4654.1547 Calculating surface distance matrix done! ( 1.3s) Performing Cholesky decomposition & store done! ( 4.0s) Overall time for CPCM initialization 5.4s 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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60 20 64 20 106 22 23 22 28 22 86 23 29 23 58 24 53 26 59 26 66 27 60 27 65 28 32 28 33 29 32 29 57 30 34 30 35 30 41 30 86 31 36 31 37 31 45 31 86 32 38 34 39 34 40 34 78 34 95 35 41 35 42 36 43 36 44 37 45 37 46 37 86 39 47 39 62 39 78 39 95 41 47 41 79 43 48 43 72 45 48 45 61 45 73 47 62 47 79 48 61 48 73 49 50 49 51 49 52 49 53 54 55 55 56 55 57 55 58 59 67 60 63 61 74 62 80 63 87 63 88 63 89 64 105 64 106 64 107 65 108 65 109 65 110 66 164 66 165 66 166 67 68 67 69 67 70 71 102 71 103 71 104 72 96 72 97 72 98 73 99 73 100 73 101 74 75 74 76 74 77 78 93 78 94 78 95 79 90 79 91 79 92 80 81 80 82 80 83 84 85 84 86 84 111 84 112 84 113 85 86 85 129 93 182 93 183 93 184 94 176 94 177 94 178 95 179 95 180 95 181 102 167 102 168 102 169 103 170 103 171 103 172 104 173 104 174 104 175 105 161 105 162 105 163 106 155 106 156 106 157 107 158 107 159 107 160 111 112 111 113 111 139 112 116 112 117 113 114 113 115 113 132 113 134 116 118 116 119 118 120 118 121 118 122 119 126 119 127 119 128 122 123 122 124 122 125 129 130 130 131 130 132 131 141 132 133 132 134 132 135 133 134 133 135 133 140 134 135 134 136 134 137 135 138 135 140 140 145 140 149 141 142 141 143 141 144 145 146 145 149 145 150 146 147 146 151 147 148 147 152 148 149 148 153 149 154 164 185 164 186 164 187 165 188 165 189 165 190 166 191 166 192 166 193 -0.743497725 -5376.999231423157 242.281254370 -244.240689891 -1.959435521 237.858026319 -237.242706329 0.615319990 -70.221684916 67.921189704 -2.300495213 SCF 3.083874912 7.838587084 298.15 1.00 1740.58 -5376.99923142 1.59195543 0.10257720 0.00141627 0.00141627 -5375.30186625 0.10540975 1.59195543 1.69736518 -5375.30186625 0.00094421 -5375.30092204 0.00000000 0.18663809 0.02016857 0.02291725 0.22972391 -5375.30092204 -0.22972391 -5375.53064595 1.46858548