Orca 5.0.3 RELEASE 1 2 3 4 5 6 7 7s6p5d1f 7s4p1d 4s1p 7s4p1d 10s7p1d 7s4p1d 14s9p5d1f 6s3p2d1f 3s2p1d 2s1p 3s2p1d 4s3p1d 3s2p1d 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 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 Ir C C C C C H H C H H H H C O C C C C C C C C C C C H H H H H H H H H H H H H H H P H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H 1 2 2 2 2 2 3 3 2 3 3 3 3 2 4 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 3 6 3 3 2 3 2 3 3 3 2 2 3 7 2 3 2 3 2 3 2 2 3 2 3 3 2 2 3 3 2 2 2 3 2 3 2 3 2 3 3 2 2 3 2 2 3 2 2 3 3 3 3 2 3 3 2 3 3 2 3 3 2 3 3 3 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 861.5340610000009 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Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 3208 RIJ-COSX (HFX calculated with COS-X)) on IntName bu_si_r_wb97xd3bj_slide_reac HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1038 ENuc 8842.9935025357 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 512 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 TolErr 1.000e-08 Smallest eigenvalue 1.579e-04 Time for diagonalization 0.127 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.110 sec Total time needed 0.241 sec Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 3208 RIJ-COSX (HFX calculated with COS-X)) on IntName bu_si_r_wb97xd3bj_slide_reac HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1038 ENuc 8825.4420662111 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 512 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 TolErr 1.000e-08 Smallest eigenvalue 1.574e-04 Time for diagonalization 0.137 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.113 sec Total time needed 0.255 sec 77 6 6 6 6 6 1 1 6 1 1 1 1 6 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 1 7 1 1 6 1 6 1 1 1 6 6 1 26 6 1 6 1 6 1 6 6 1 6 1 1 6 6 1 1 6 6 6 1 6 1 6 1 6 1 1 6 6 1 6 6 1 6 6 1 1 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 861.5340610000009 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0 1 wB97X-D3BJ def2-SVP def2/J TightOpt VeryTightSCF defgrid3 Freq SCF MaxIter 512 DIISMaxEq 15 cpcm epsilon 12.47 refrac 1.3878 maxcore 3000 861.5340610000009 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AuxInfo=1/0/N:105,24,23,25,22,26,102,99,6,96,9,5,2,19,18,20,17,21,4,3,16,14,15;49,77,90,75,79,88,91,66,74,81,87,84,54,63,47,73,85,53,64,44,42;57,59,69,61,70;56;1/E:(3,4)(5,6)(15,16)(17,18);(2,3)(4,5,6,7)(9,10,11,12)(16,17);(1,2,3,4,5);;/CRV:14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.1;2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3;1.3,2.3,3.3,4.3,5.3;;/rA:108nIrC5CCCCHHCHHHHC3O1C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHP4H2N4HHCHCHHHCCHFeCHCHCHCCHCHHCCHHC3C3C3HC3HC3HC3HHC3C3HC3C3HC3C3HHHHCHHCHHCHHCHHH/rB:s1;s1s2;s2;s3;s5;s5;s5;s4s6;s6;s6;s9;s9;s3;s14;s14;s16;s17;s18;s19;s16s20;s17;s18;s19;s20;s21;s22;s22;s22;s26;s26;s26;s25;s25;s25;s24;s24;s24;s23;s23;s23;s1;s1s2;s1;s44;s44;s44;s47;s47;s49;s49;s49;s47;s53;s54;s53s54;s56;s57;s56s57;s59;s56s59;s61;s56;s42s53s56s63;s63;s54s56s63;s66;;s56s57s68;s56s61s69;s70;;s42;s72s73;s74;s75;s75;s77;s77;s79;s73s79;s81;;s83;s42s84;;s85s86;s87;s88;s88;s84s90;s91;s90;s2;s4;s4;s96;s96;s96;s99;s99;s99;s102;s102;s102;s105;s105;s105;/rC:12.0906,7.1612,5.0037;14.0497,5.8885,4.8328;13.4057,6.3719,3.5456;14.2404,4.3771,5.0641;12.796,5.3516,2.568;13.2533,3.9064,2.7914;12.9928,5.6538,1.5301;11.7035,5.3596,2.6735;13.2178,3.5524,4.2768;14.273,3.7509,2.4005;12.5959,3.2279,2.2218;13.4022,2.4778,4.4315;12.2116,3.7563,4.6776;14.1365,7.5568,3.0354;14.8901,8.2188,3.7589;14.0141,8.0384,1.6008;13.4436,9.3032,1.3608;13.4539,9.8192,.0528;13.9906,9.055,-1.0045;14.5879,7.806,-.7515;14.6386,7.3149,.5693;12.871,10.1006,2.5123;12.9194,11.1989,-.2611;13.9452,9.6316,-2.4033;15.2012,7.0126,-1.889;15.4293,6.0585,.8803;12.6024,9.4422,3.3502;11.9652,10.6416,2.2138;13.6044,10.837,2.8818;14.9897,5.1618,.416;15.4931,5.8752,1.9598;16.4599,6.15,.5027;14.4761,6.8616,-2.7038;15.5385,6.0209,-1.5666;16.0706,7.5341,-2.3233;12.9095,9.8665,-2.699;14.3629,8.954,-3.1562;14.5078,10.5782,-2.4572;12.5323,11.7132,.6251;12.1058,11.1534,-1.002;13.7105,11.8307,-.6979;10.1227,7.612,4.1389;13.4764,6.2739,5.802;11.4106,7.8069,6.9579;12.2423,7.8308,7.5501;10.8107,7.0894,7.3661;10.715,9.107,7.1001;10.597,9.321,8.1766;11.5333,10.2273,6.4639;12.5415,10.2711,6.9059;11.6345,10.0497,5.383;11.0368,11.1955,6.6294;9.3312,9.0224,6.5182;8.1607,9.586,7.1087;8.1218,10.0944,8.0725;7.9377,7.5698,6.8414;8.6323,5.6842,7.2501;9.5649,5.2603,6.8789;8.4649,6.4254,8.4602;9.2472,6.6688,9.1805;7.0954,6.8199,8.5479;6.653,7.4255,9.339;7.5346,8.5859,5.1271;8.9492,8.4047,5.2791;6.929,8.2089,4.3048;7.0543,9.3185,6.2493;6.0147,9.5836,6.4423;7.1728,5.1523,5.6259;7.3669,5.6207,6.5901;6.4179,6.3189,7.3951;5.3677,6.48,7.1505;8.967,10.3336,3.6233;9.9135,8.6546,2.638;9.324,9.9237,2.6756;9.1865,10.6744,1.5041;8.7232,11.6647,1.5454;9.6331,10.1599,.2853;9.5205,10.7448,-.6321;10.2339,8.8983,.2435;10.6054,8.4978,-.7039;10.3769,8.1541,1.4134;10.8582,7.1726,1.3759;7.7449,7.1413,2.3631;8.0593,6.1815,2.782;9.1831,6.1125,3.6173;10.4737,4.8362,4.7464;9.5848,4.867,4.1111;8.874,3.7076,3.7949;9.2036,2.7414,4.1884;7.7437,3.7867,2.9772;7.3387,5.026,2.4706;6.4601,5.092,1.8219;7.1812,2.8822,2.7269;15.002,6.4133,4.9846;14.0955,4.1663,6.1381;15.7002,4.0179,4.7273;16.3531,4.5929,5.4075;15.9458,4.3737,3.7112;16.054,2.5362,4.8411;15.7158,2.1506,5.8212;15.506,1.9562,4.0783;17.5517,2.2687,4.6802;18.1064,2.8338,5.4506;17.8867,2.6722,3.7075;17.9094,.7861,4.7723;18.9924,.6216,4.6534;17.6106,.3672,5.748;17.3927,.2049,3.9901;/R:/0/N:105,24,23,25,22,26,49,102,99,77,90,75,79,88,91,6,96,9,74,81,87,84,5,19,18,20,17,21,47,4,73,85,16,57,59,69,61,70,66,54,63,14,3,53,64,2,56,1,44,15,42,43/E:(3,4)(5,6)(10,11)(12,13,14,15)(19,20,21,22)(25,26)(27,28)(31,32)(34,35,36,37,38)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,24.3,25.3,26.3,27.3,28.3,31.3,32.3,33.3,42.3,46.5,47.10,48.5,49.4,50.1,51.4,52.2 -3625.86034153 8842.99350254 -12468.85384406 -22623.38525588 10154.53141181 -0.03163766 -7154.78212348 3528.92178195 2.02746974 202.999951561533 202.999951561533 405.999903123066 -246.235697793120 -17.465931370886 -263.701629164006 Epsilon 12.4700 Refrac 1.3878 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Ir C H O P N Fe 2.4000 2.0400 1.3200 1.8240 2.1600 1.8600 2.4000 Calculating surface done! ( 0.0s) GEPOL surface points 5128 GEPOL Volume 5867.0576 GEPOL Surface-area 2482.3518 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.4s 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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