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:1.605,-.0882,.8881;-1.6836,-.1172,.4569;.103,-.8106,-.3593;.0428,-2.3564,.0558;.3045,-.4989,-1.7913;2.8241,.4792,-.3572;-1.5965,1.6031,-.1524;2.5436,1.8683,-.9037;-2.8293,2.3678,.3044;2.5853,2.9637,.1486;-2.7943,3.8105,-.1815;-.8963,-3.2417,-.5745;-.3451,-4.6456,-.5081;2.876,-.2567,-1.157;3.7771,.4531,.1751;-1.5252,1.5854,-1.2396;-.6891,2.0639,.245;3.2954,2.072,-1.6721;1.5825,1.861,-1.4193;-3.727,1.8717,-.0715;-2.8927,2.3444,1.3944;2.3946,3.9399,-.297;3.5606,3.011,.6363;1.8371,2.803,.9259;-1.9229,4.3402,.2058;-3.681,4.3537,.1439;-2.7574,3.8627,-1.2704;-1.0637,-2.9421,-1.6119;-1.8521,-3.1743,-.0491;-.1706,-4.9553,.5218;-1.0579,-5.3408,-.9525;.5929,-4.7274,-1.0564; 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 1271.4460445304 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-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 1.732e-04 Time for diagonalization 0.189 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.165 sec Total time needed 0.357 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:1.605,-.0882,.8881;-1.6836,-.1172,.4569;.103,-.8106,-.3593;.0428,-2.3564,.0558;.3045,-.4989,-1.7913;2.8241,.4792,-.3572;-1.5965,1.6031,-.1524;2.5436,1.8683,-.9037;-2.8293,2.3678,.3044;2.5853,2.9637,.1486;-2.7943,3.8105,-.1815;-.8963,-3.2417,-.5745;-.3451,-4.6456,-.5081;2.876,-.2567,-1.157;3.7771,.4531,.1751;-1.5252,1.5854,-1.2396;-.6891,2.0639,.245;3.2954,2.072,-1.6721;1.5825,1.861,-1.4193;-3.727,1.8717,-.0715;-2.8927,2.3444,1.3944;2.3946,3.9399,-.297;3.5606,3.011,.6363;1.8371,2.803,.9259;-1.9229,4.3402,.2058;-3.681,4.3537,.1439;-2.7574,3.8627,-1.2704;-1.0637,-2.9421,-1.6119;-1.8521,-3.1743,-.0491;-.1706,-4.9553,.5218;-1.0579,-5.3408,-.9525;.5929,-4.7274,-1.0564; 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:1.605,-.0882,.8881;-1.6836,-.1172,.4569;.103,-.8106,-.3593;.0428,-2.3564,.0558;.3045,-.4989,-1.7913;2.8241,.4792,-.3572;-1.5965,1.6031,-.1524;2.5436,1.8683,-.9037;-2.8293,2.3678,.3044;2.5853,2.9637,.1486;-2.7943,3.8105,-.1815;-.8963,-3.2417,-.5745;-.3451,-4.6456,-.5081;2.876,-.2567,-1.157;3.7771,.4531,.1751;-1.5252,1.5854,-1.2396;-.6891,2.0639,.245;3.2954,2.072,-1.6721;1.5825,1.861,-1.4193;-3.727,1.8717,-.0715;-2.8927,2.3444,1.3944;2.3946,3.9399,-.297;3.5606,3.011,.6363;1.8371,2.803,.9259;-1.9229,4.3402,.2058;-3.681,4.3537,.1439;-2.7574,3.8627,-1.2704;-1.0637,-2.9421,-1.6119;-1.8521,-3.1743,-.0491;-.1706,-4.9553,.5218;-1.0579,-5.3408,-.9525;.5929,-4.7274,-1.0564; -1604.67146642 1271.44604453 -2876.11751095 -4736.46467031 1860.34715936 -3205.01941422 1600.34794780 2.00270161 65.000071582668 65.000071582668 130.000143165337 -101.616186034623 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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17.2762 17.3205 17.7134 17.8051 18.0203 18.1331 18.3548 18.4873 18.6471 19.0052 19.2541 19.3265 19.5132 19.8374 20.3431 20.4907 20.9471 21.2535 21.4291 21.6997 21.9808 22.1684 22.3851 22.8803 23.1167 23.5295 23.7184 24.0023 24.1599 24.4055 24.6240 24.7636 25.0995 25.1738 25.5789 25.6944 25.8093 26.1513 26.5327 26.7296 26.9696 27.1801 27.5025 27.6993 27.9239 28.0982 28.1622 28.3503 28.5151 28.7702 28.8403 29.3349 29.4134 29.7172 29.8225 30.2346 30.4678 30.5821 30.6587 30.9144 31.0865 31.1410 31.2860 31.5030 31.6734 31.8088 32.1246 32.3917 32.5715 32.8836 33.0038 33.1919 33.4533 33.6354 33.8096 33.9126 34.0788 34.2623 34.5612 34.8883 35.0124 35.2050 35.3838 35.5337 35.9739 36.3140 36.4722 37.0377 37.3772 37.6023 37.7337 37.9220 38.5314 38.7815 38.8190 39.0314 39.5093 39.6093 39.6797 39.8988 40.4958 40.5509 40.7034 40.9337 41.1159 41.2777 41.3899 41.4784 41.5550 41.7913 41.9328 42.0363 42.1273 42.2556 42.3715 42.4606 42.6311 42.7857 42.8208 43.0843 43.2732 43.4418 43.6569 43.8175 44.0652 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