Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 210.16989999999993 AuxInfo=1/0/N:17,13,16,14,11,12,15,7,8,9,6,4,10,5,2,1,3/E:(5,6)(8,9)/CRV:3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2/rA:30nNN2N2C3C3C3C3C3C3C3C3C3CC3C2C2CHHHHHHHHHHHHH/rB:;;s1;s1s2s3;s2;s4;s4;s6;s3s9;s7;s8;s6;s11s12;s10;s15;s16;s1;s7;s8;s9;s11;s12;s13;s13;s13;s14;s17;s17;s17;/rC:1.1267,-.6129,-.0045;-.3223,1.2135,.0049;-1.0874,-1.0338,-.0053;2.3833,-.017,-.0009;-.1333,-.0986,-.0014;-1.5798,1.6435,.0055;3.4816,-.8834,-.0127;2.6157,1.3589,.0142;-2.647,.7615,-.001;-2.3359,-.5991,-.0039;4.7732,-.3933,-.0093;3.9189,1.8341,.0175;-1.7798,3.125,.0244;5.005,.9746,.006;-3.3781,-1.5758,-.0086;-4.2728,-2.379,-.0105;-5.345,-3.3553,-.0108;1.1221,-1.6202,-.0106;3.3197,-1.9556,-.025;1.7862,2.046,.0232;-3.672,1.1,-.0029;5.6025,-1.0882,-.0187;4.08,2.9043,.0294;-1.4258,3.5389,.9694;-1.2002,3.5955,-.7692;-2.8264,3.3966,-.0973;6.0149,1.3614,.0088;-6.135,-3.0702,.6843;-5.79,-3.4426,-1.0024;-4.978,-4.3396,.2794; 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 976 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 118 Dim 709 ENuc 1045.4900663655 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 7.367e-06 Time for diagonalization 0.186 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.096 sec Total time needed 0.285 sec 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 210.16989999999993 AuxInfo=1/0/N:17,13,16,14,11,12,15,7,8,9,6,4,10,5,2,1,3/E:(5,6)(8,9)/CRV:3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2/rA:30nNN2N2C3C3C3C3C3C3C3C3C3CC3C2C2CHHHHHHHHHHHHH/rB:;;s1;s1s2s3;s2;s4;s4;s6;s3s9;s7;s8;s6;s11s12;s10;s15;s16;s1;s7;s8;s9;s11;s12;s13;s13;s13;s14;s17;s17;s17;/rC:1.1267,-.6129,-.0045;-.3223,1.2135,.0049;-1.0873,-1.0338,-.0053;2.3833,-.017,-.0009;-.1333,-.0986,-.0014;-1.5798,1.6435,.0055;3.4816,-.8834,-.0127;2.6157,1.3589,.0142;-2.647,.7615,-.001;-2.3359,-.5991,-.0039;4.7732,-.3933,-.0093;3.9189,1.8341,.0175;-1.7798,3.125,.0244;5.005,.9746,.006;-3.3781,-1.5758,-.0086;-4.2728,-2.379,-.0105;-5.345,-3.3553,-.0108;1.1221,-1.6202,-.0106;3.3197,-1.9556,-.025;1.7862,2.046,.0232;-3.672,1.1,-.0029;5.6025,-1.0882,-.0187;4.08,2.9043,.0294;-1.4258,3.5389,.9694;-1.2002,3.5955,-.7692;-2.8264,3.3966,-.0973;6.0149,1.3614,.0088;-6.135,-3.0702,.6843;-5.79,-3.4426,-1.0024;-4.978,-4.3396,.2794; 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 4 210.16989999999993 AuxInfo=1/0/N:17,13,16,14,11,12,15,7,8,9,6,4,10,5,2,1,3/E:(5,6)(8,9)/CRV:3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2/rA:30nNN2N2C3C3C3C3C3C3C3C3C3CC3C2C2CHHHHHHHHHHHHH/rB:;;s1;s1s2s3;s2;s4;s4;s6;s3s9;s7;s8;s6;s11s12;s10;s15;s16;s1;s7;s8;s9;s11;s12;s13;s13;s13;s14;s17;s17;s17;/rC:1.1267,-.6129,-.0045;-.3223,1.2135,.0049;-1.0874,-1.0338,-.0053;2.3833,-.017,-.0009;-.1333,-.0986,-.0014;-1.5798,1.6435,.0055;3.4816,-.8834,-.0127;2.6157,1.3589,.0142;-2.647,.7615,-.001;-2.3359,-.5991,-.0039;4.7732,-.3933,-.0093;3.9189,1.8341,.0175;-1.7798,3.125,.0244;5.005,.9746,.006;-3.3781,-1.5758,-.0086;-4.2728,-2.379,-.0105;-5.345,-3.3553,-.0108;1.1221,-1.6202,-.0106;3.3197,-1.9556,-.025;1.7862,2.046,.0232;-3.672,1.1,-.0029;5.6025,-1.0882,-.0187;4.08,2.9043,.0294;-1.4258,3.5389,.9694;-1.2002,3.5955,-.7692;-2.8264,3.3966,-.0973;6.0149,1.3614,.0088;-6.135,-3.0702,.6843;-5.79,-3.4426,-1.0024;-4.978,-4.3396,.2794; -705.58052105 1045.49006637 -1751.07058742 -3028.17796385 1277.10737643 -1408.08279894 702.50227789 2.00438183 58.999967940480 58.999967940480 117.999935880960 -69.926922486116 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 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107.3597 107.7487 107.9610 108.3416 108.4142 108.6590 108.8078 109.3269 109.4843 109.7687 110.0533 110.2567 110.3681 110.4847 110.6433 110.8277 111.1709 111.4358 111.7347 111.9419 112.2453 112.6978 112.8368 113.0977 113.6209 113.9070 114.2013 114.3239 114.4904 114.5903 114.7948 115.0045 115.4500 115.6289 116.3126 116.4406 116.7705 117.0660 117.1968 117.4698 117.5952 118.0160 118.1704 118.3984 118.6423 118.7407 118.9312 118.9892 119.1909 119.4716 119.8881 120.0280 120.4934 120.9531 121.2714 121.8348 122.2542 122.5297 122.8614 123.2388 123.4807 124.0121 124.6345 124.8126 125.1754 125.9096 126.2187 126.4553 126.6028 126.6791 128.0627 128.7507 128.9891 129.2829 130.0036 130.6786 130.7185 130.8055 131.0328 131.5676 131.7303 131.9690 132.1748 132.3992 132.6902 132.9773 133.0951 133.1406 133.2844 133.6690 134.2611 134.7281 135.1981 135.4656 135.8361 136.2089 136.7682 137.6390 138.1685 138.7247 138.7440 139.1033 139.2438 139.5077 139.8421 140.2925 140.4621 140.8289 141.7770 142.0431 142.3034 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