Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 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 S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 1 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 223.18816099999987 AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:1.7178,-.4525,.3846;-.9018,1.4554,.6794;-.2475,-.281,-.2716;-.9309,-1.4806,.5464;-.4585,-.2846,-1.737;2.4607,.8899,-.6155;-2.0658,2.143,-.5556;3.9705,.9044,-.4264;-3.5198,1.7825,-.3042;4.4172,1.2242,.9922;-3.8233,.2984,-.4251;-1.2113,-2.7377,-.0871;.0293,-3.58,-.2845;2.0193,1.8373,-.3016;2.2028,.7176,-1.6596;-1.7365,1.8257,-1.5449;-1.9202,3.2221,-.492;4.3882,-.0524,-.7483;4.37,1.656,-1.1125;-3.8211,2.146,.681;-4.1172,2.3405,-1.0317;5.5036,1.285,1.0522;4.0924,.4644,1.7034;4.0127,2.1803,1.3271;-3.3402,-.2698,.3692;-3.4806,-.0995,-1.3812;-4.8952,.1164,-.3506;-1.7199,-2.5676,-1.0379;-1.9121,-3.2348,.5829;.5679,-3.7206,.6521;-.2569,-4.5633,-.6592;.7102,-3.1338,-1.0085; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 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 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 852 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 702 ENuc 1289.6881665106 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-04 Converg. threshold II (energy diff.) 1.000e-07 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 1.659e-04 Time for diagonalization 0.198 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.256 sec Total time needed 0.457 sec 16 16 15 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 223.18816099999987 AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:1.7178,-.4525,.3846;-.9018,1.4554,.6794;-.2475,-.281,-.2716;-.9309,-1.4806,.5464;-.4585,-.2846,-1.737;2.4607,.8899,-.6155;-2.0658,2.143,-.5556;3.9705,.9044,-.4264;-3.5198,1.7825,-.3042;4.4172,1.2242,.9922;-3.8233,.2984,-.4251;-1.2113,-2.7377,-.0871;.0293,-3.58,-.2845;2.0193,1.8373,-.3016;2.2028,.7176,-1.6596;-1.7365,1.8257,-1.5449;-1.9202,3.2221,-.492;4.3882,-.0524,-.7483;4.37,1.656,-1.1125;-3.8211,2.146,.681;-4.1172,2.3405,-1.0317;5.5036,1.285,1.0522;4.0924,.4644,1.7034;4.0127,2.1803,1.3271;-3.3402,-.2698,.3692;-3.4806,-.0995,-1.3812;-4.8952,.1164,-.3506;-1.7199,-2.5676,-1.0379;-1.9121,-3.2348,.5829;.5679,-3.7206,.6521;-.2569,-4.5633,-.6592;.7102,-3.1338,-1.0085; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 223.18816099999987 AuxInfo=1/0/N:10,11,13,8,9,12,6,7,5,4,3,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:9.1,11.4/rA:32nSSP4OO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s8;s9;s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:1.7178,-.4525,.3846;-.9018,1.4554,.6794;-.2475,-.281,-.2716;-.9309,-1.4806,.5464;-.4585,-.2846,-1.737;2.4607,.8899,-.6155;-2.0658,2.143,-.5556;3.9705,.9044,-.4264;-3.5198,1.7825,-.3042;4.4172,1.2242,.9922;-3.8233,.2984,-.4251;-1.2113,-2.7377,-.0871;.0293,-3.58,-.2845;2.0193,1.8373,-.3016;2.2028,.7176,-1.6596;-1.7365,1.8257,-1.5449;-1.9202,3.2221,-.492;4.3882,-.0524,-.7483;4.37,1.656,-1.1125;-3.8211,2.146,.681;-4.1172,2.3405,-1.0317;5.5036,1.285,1.0522;4.0924,.4644,1.7034;4.0127,2.1803,1.3271;-3.3402,-.2698,.3692;-3.4806,-.0995,-1.3812;-4.8952,.1164,-.3506;-1.7199,-2.5676,-1.0379;-1.9121,-3.2348,.5829;.5679,-3.7206,.6521;-.2569,-4.5633,-.6592;.7102,-3.1338,-1.0085; -1604.67090882 1289.68816651 -2894.35907533 -4773.08894244 1878.72986711 -3205.01927306 1600.34836424 2.00270100 65.000075114411 65.000075114411 130.000150228822 -101.620162502659 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 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17.2918 17.4056 17.4870 17.6737 18.0319 18.1567 18.3230 18.7749 18.9573 19.0702 19.2195 19.4837 19.6941 19.9263 20.3567 20.7833 21.1314 21.4834 21.6721 21.9497 22.0629 22.4742 22.7446 22.7684 23.1438 23.2657 23.4775 23.7108 24.3282 24.5120 24.8063 25.0885 25.3584 25.7976 25.8667 25.9061 26.2773 26.7126 26.8346 27.0328 27.2884 27.5314 27.8999 27.9828 28.0325 28.2182 28.4414 28.4985 28.7146 28.8099 29.0185 29.3584 29.7638 29.8555 30.0183 30.2725 30.4984 30.8151 31.0762 31.1828 31.2445 31.3892 31.5597 31.8676 32.1371 32.3494 32.5458 32.6481 32.7927 33.0549 33.2289 33.4200 33.6184 33.8945 34.0582 34.1591 34.2483 34.7030 34.7272 35.0263 35.0932 35.2738 35.4864 35.6988 36.0904 36.3032 36.8445 36.9347 37.7509 37.8972 38.0502 38.2839 38.6177 38.7761 38.8672 38.9103 39.5644 39.7690 40.1606 40.3577 40.5444 40.7582 40.8361 41.0784 41.2486 41.3690 41.5120 41.6071 41.7187 41.8268 42.0578 42.1037 42.2276 42.2717 42.5117 42.6318 42.6903 42.8647 43.1183 43.1705 43.3852 43.6388 43.8514 44.0638 44.3127 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