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Method DFT(GTOs) Exchange B97(D) Correlation B97(D) PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 3266 IntName ir-borylation-CH11_prod_minim HFTyp RHF Charge 0 Mult 1 NEL 408 Dim 871 ENuc 8805.6759597355 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 1.595e-04 Time for diagonalization 0.180 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.077 sec Total time needed 0.262 sec Method DFT(GTOs) Exchange B97(D) Correlation B97(D) PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 3266 IntName ir-borylation-CH11_prod_minim HFTyp RHF Charge 0 Mult 1 NEL 408 Dim 871 ENuc 8850.3704593999 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 1.572e-04 Time for diagonalization 0.153 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.074 sec Total time needed 0.231 sec 0 1 B97-D3 def2-SV(P) def2/J TightSCF RIJCOSX Opt Freq CPCM(THF) pal8 geom maxiter 600 trust -0.2 freq temp 353.15 end maxcore 3700 864.5408000000008 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AuxInfo=1/0/N:8,17,83,84,9,16,6,12,5,13,4,14,3,15,2,10,1,11;23,27,33,37,22,31,20,21,32;44,48,54,58,43,52,41,42,53;65,69,75,79,64,73,62,63,74;103,102,104,101,105,100,99;19;110/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18);3*(1,2,3,4)(5,6)(8,9);(2,3)(4,5);;/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17-1,18-1;3*7+1;1.2,2.3,3.3,4.3,5.3,6.3;;/rA:110nNC3C3C3C3C3HCC3C3NC3C3C3C3C3CHIrBOCCHHHCHHHCOCHHHCHHHBOCCHHHCHHHCOCHHHCHHHBOCCHHHCHHHCOCHHHCHHHCCHHHHHHHHHHHHHHClC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s6;s5;s3;s2;s10;s11;s12;s13;s10s14;s9s15;s13;s12;s1s11;s19;s20;s21;s22;s23;s23;s23;s22;s27;s27;s27;s22;s20s31;s31;s33;s33;s33;s31;s37;s37;s37;s19;s41;s42;s43;s44;s44;s44;s43;s48;s48;s48;s43;s41s52;s52;s54;s54;s54;s52;s58;s58;s58;s19;s62;s63;s64;s65;s65;s65;s64;s69;s69;s69;s64;s62s73;s73;s75;s75;s75;s73;s79;s79;s79;s4;s14;s9;s16;s17;s17;s17;s84;s84;s84;s83;s83;s83;s8;s8;s8;;s99;s100;s101;s19s102;s103;s100s104;s101;s102;s105;s104;s19;/rC:-6.3685,7.1916,1.0923;-6.5593,6.1065,1.8981;-6.4938,4.7738,1.3872;-6.2228,4.5834,-.0051;-5.9905,5.7251,-.7946;-6.0699,6.9984,-.1939;-5.9201,7.9095,-.7844;-5.6975,5.6319,-2.2704;-6.709,3.6954,2.3178;-6.8149,6.3409,3.3021;-6.8602,7.6312,3.7199;-7.0462,7.8879,5.012;-7.2312,6.8874,5.9914;-7.22,5.537,5.5884;-6.9982,5.2468,4.2043;-6.9457,3.9179,3.6527;-7.4448,7.29,7.4284;-7.0658,8.947,5.2948;-6.687,9.1624,2.0268;-8.6635,8.6891,1.1999;-9.2698,9.2469,.0818;-10.0972,8.2381,-.5669;-11.3737,8.9101,-1.0754;-11.9056,9.4437,-.2684;-12.0569,8.1587,-1.5175;-11.1135,9.6457,-1.8617;-9.2847,7.7017,-1.7546;-9.8646,6.9643,-2.3416;-9.0177,8.5477,-2.4171;-8.347,7.2259,-1.4174;-10.3188,7.1698,.5899;-9.2266,7.4577,1.5056;-11.6219,7.3668,1.3766;-11.7115,8.4041,1.7472;-12.509,7.131,.7586;-11.6162,6.6911,2.254;-10.1942,5.7105,.1437;-9.1988,5.5007,-.2862;-10.3339,5.0454,1.0184;-10.9698,5.4643,-.6076;-8.4453,10.1719,2.6732;-8.8791,11.4396,2.2722;-10.0115,11.8356,3.089;-9.9124,13.3353,3.3735;-8.9347,13.6038,3.8121;-10.0332,13.9016,2.429;-10.714,13.6498,4.0706;-11.284,11.5405,2.2818;-12.1911,11.8883,2.812;-11.2209,12.0664,1.3095;-11.3828,10.4599,2.0765;-9.8488,10.9086,4.3612;-9.1479,9.7596,3.8128;-11.161,10.4319,4.9834;-11.7629,9.8477,4.2645;-10.9458,9.7857,5.8574;-11.7612,11.2953,5.3323;-8.9375,11.5119,5.4419;-7.9746,11.8454,5.0101;-9.4173,12.3714,5.9481;-8.7225,10.7352,6.2018;-6.3792,10.3965,.4294;-6.2034,9.9471,-.888;-5.7195,11.0453,-1.7052;-4.1886,10.9244,-1.7618;-3.7437,11.0048,-.7516;-3.9247,9.9307,-2.1744;-3.7416,11.7003,-2.413;-6.3125,10.9127,-3.1086;-5.8996,10.0119,-3.6051;-6.0538,11.7956,-3.7261;-7.4123,10.8111,-3.0752;-6.2164,12.2994,-.8864;-6.2383,11.7865,.4724;-5.2882,13.5126,-.9466;-5.1748,13.8626,-1.9918;-5.7176,14.3416,-.3498;-4.2878,13.2792,-.5396;-7.6556,12.7135,-1.2344;-8.3379,11.8435,-1.2022;-8.0059,13.4487,-.4838;-7.7141,13.18,-2.2367;-6.1822,3.226,-.6566;-7.4298,4.465,6.6269;-6.6764,2.6619,1.9586;-7.0921,3.0536,4.3087;-8.425,6.9317,7.8055;-7.4159,8.3901,7.5399;-6.6699,6.8515,8.0902;-7.4468,3.4443,6.2126;-8.3846,4.63,7.1659;-6.6277,4.5097,7.3923;-6.9524,3.1641,-1.453;-6.3508,2.3918,.0427;-5.2049,3.0633,-1.1545;-6.5309,5.1381,-2.8114;-4.7874,5.0286,-2.4655;-5.5498,6.6365,-2.7088;.0126,9.4517,2.9717;-1.7345,9.3739,2.7255;-2.4794,10.5581,2.6386;-3.8686,10.4786,2.4381;-4.5611,9.2457,2.3191;-3.7592,8.0829,2.4222;-2.3672,8.1285,2.6205;-1.9791,11.5317,2.7233;-4.4233,11.4223,2.3572;-1.7804,7.2034,2.6942;-4.2128,7.0859,2.3511;-6.6718,10.5387,2.8619;/R:/0/N:8,17,83,84,23,27,33,37,44,48,54,58,65,69,75,79,101,105,102,104,9,16,6,12,5,13,4,14,100,103,3,15,2,10,22,31,43,52,64,73,20,41,62,99,19,1,11,21,32,42,53,63,74/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)(31,32)(33,34)(35,36,37,38,39,40)(41,42,43)(46,47)(48,49,50,51,52,53)/CRV:17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,45.7 -2755.67382351 8805.67595974 -11561.34978325 -21356.02557026 9794.67578701 -0.03454789 -5420.77754860 2665.10372508 2.03398370 204.000188222507 204.000188222507 408.000376445014 -335.502550904069 -17.739145353157 -353.241696257226 -0.436671467 -0.435757744 -0.437861339 -0.438201735 -0.437279248 -0.438430171 -0.438621383 -0.438782060 -0.438452198 -0.439180388 -0.439232470 -0.438716268 -0.439063878 -0.439446307 -0.439463917 -0.439499792 -0.439527002 -0.439363599 -0.439599639 -0.440037809 -0.439773399 -0.439851671 -0.439660577 -0.440048363 -0.440697632 -0.440905952 -0.441133163 -0.441349859 -0.441390736 -0.441471514 -0.441450249 -0.441582502 -0.441859219 -0.441720576 -0.441716507 -0.441742644 -0.441826092 -0.441949520 -0.441656132 -0.441624498 -0.441569342 -0.441380323 -0.441388621 -0.441277428 -0.441310411 -0.441205914 -0.441165010 -0.441023308 -0.440893378 -0.440785211 -0.441674949 -0.441071852 -0.440991613 -0.441713898 -0.441055532 -0.441001650 -0.442190731 -0.442134879 -0.442143903 -0.441305564 -0.441786124 -0.441818430 -0.441650389 -0.441537630 -0.441365748 -0.440976964 -0.440937399 -0.440620423 -0.440474683 -0.440468087 -0.440511426 -0.440555496 -0.440585420 -0.440707740 -0.440697025 -0.440719434 -0.440789531 -0.440831153 -0.440810422 -0.440799309 -0.440784863 -0.440738083 -0.440690999 -0.440680717 -0.440656800 -0.440661299 -0.440658715 -0.440701291 -0.440694276 -0.440697184 -0.440713481 -0.440739040 -0.440757575 -0.440759013 -0.440770138 -0.440775199 -0.440796508 -0.440803133 -0.440820168 -0.440990696 -0.440626033 -0.440664510 -0.440775543 -0.440775253 -0.440462541 -0.440689144 -0.440783744 -0.440875001 -0.440612030 -0.440857690 -0.440799654 -0.440821110 -0.440899255 -0.440909287 -0.440820182 -0.440912517 -0.440981975 -0.441136296 -0.441119186 -0.441003260 -0.440990389 -0.440985625 -0.440991561 Epsilon 7.2500 Refrac 1.4070 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM N C H Ir B O Cl 1.8600 2.0400 1.3200 2.4000 2.3040 1.8240 2.1000 Calculating surface done! ( 0.0s) GEPOL surface points 5385 GEPOL Volume 6129.2131 GEPOL Surface-area 2767.6370 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.7s 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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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 N C C C C C H C C C N C C C C C C H Ir B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H B O C C H H H C H H H C O C H H H C H H H C C H H H H H H H H H H H H H H Cl C C C C C C H H H H H 7.2531 5.8605 5.9204 6.0503 6.0506 6.0577 0.8405 6.2079 6.1717 5.8924 7.1844 6.0244 6.0683 6.0513 5.9225 6.1679 6.2104 0.8743 17.2068 4.9167 8.2637 6.0066 6.1956 0.8924 0.8985 0.8989 6.2589 0.9016 0.8865 0.8470 6.0145 8.2701 6.2345 0.8612 0.9005 0.9014 6.1962 0.8834 0.9022 0.8993 4.8842 8.2630 5.9934 6.1909 0.8992 0.8998 0.8999 6.2631 0.9023 0.8994 0.8353 6.0075 8.2733 6.1961 0.8965 0.9033 0.8976 6.2269 0.8787 0.8982 0.8842 4.8341 8.3049 5.9969 6.2212 0.8794 0.9022 0.9015 6.2111 0.9018 0.8991 0.8874 5.9964 8.2791 6.1966 0.9002 0.9038 0.9007 6.2215 0.8860 0.9003 0.9046 6.2035 6.2045 0.9324 0.9315 0.8782 0.8775 0.8796 0.8709 0.8759 0.8740 0.8739 0.8704 0.8740 0.8783 0.8777 0.8783 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