Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 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 S S P O O O O N C C C C C C C C C C C H H H H H H H H H H H H 1 1 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 305.22576099999986 AuxInfo=1/0/N:18,19,16,17,14,15,13,9,10,11,12,8,4,5,6,7,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1,17.4,18.1/rA:31nSS1P4O1O1OONC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;s1s2;;;s3;s3;;;s9;s4s8s9;s5s8s10;s1s8;s9;s10;s14;s15s16;s6;s7;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:-1.7598,-.5241,1.754;-3.5652,1.4864,-.1731;-1.996,.3999,-.0921;.7656,-2.2411,-1.1566;1.3848,.2328,2.6273;-1.8643,-.7608,-1.1951;-.5767,1.1212,-.2889;.7864,-1.1544,.8862;2.309,-.4442,-.6682;2.5012,.3082,.4763;1.2064,-1.4029,-.4226;1.5283,-.1432,1.4999;-.3869,-1.7191,1.4613;3.0675,-.2461,-1.8017;3.4636,1.2929,.5395;4.0365,.7515,-1.7533;4.2315,1.508,-.6011;-2.9667,-1.6163,-1.4605;-.3612,1.9968,-1.3931;-.7273,-2.5305,.8232;-.1812,-2.1146,2.4559;2.9112,-.8409,-2.6915;3.6102,1.876,1.4386;4.6509,.9429,-2.6227;4.9947,2.2748,-.5946;-3.8237,-1.0498,-1.8265;-3.2667,-2.1666,-.5655;-2.6386,-2.3224,-2.2185;-1.0917,2.8063,-1.3964;-.4112,1.4594,-2.3403;.6378,2.407,-1.2695; 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 1069 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 790 ENuc 2017.3638165150 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 6.550e-06 Time for diagonalization 0.231 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.123 sec Total time needed 0.357 sec 16 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 305.22576099999986 AuxInfo=1/0/N:18,19,16,17,14,15,13,9,10,11,12,8,4,5,6,7,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1,17.4,18.1/rA:31nSS1P4O1O1OONC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;s1s2;;;s3;s3;;;s9;s4s8s9;s5s8s10;s1s8;s9;s10;s14;s15s16;s6;s7;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:-1.7598,-.5241,1.754;-3.5652,1.4864,-.1731;-1.996,.3999,-.0921;.7656,-2.2411,-1.1566;1.3848,.2328,2.6273;-1.8643,-.7608,-1.1951;-.5767,1.1212,-.2889;.7864,-1.1544,.8862;2.309,-.4442,-.6682;2.5012,.3082,.4763;1.2064,-1.4029,-.4226;1.5283,-.1432,1.4999;-.3869,-1.7191,1.4613;3.0675,-.2461,-1.8017;3.4636,1.2929,.5395;4.0365,.7515,-1.7533;4.2315,1.508,-.6011;-2.9667,-1.6163,-1.4605;-.3612,1.9968,-1.3931;-.7273,-2.5305,.8232;-.1812,-2.1146,2.4559;2.9112,-.8409,-2.6915;3.6102,1.876,1.4386;4.6509,.9429,-2.6227;4.9947,2.2748,-.5946;-3.8237,-1.0498,-1.8265;-3.2667,-2.1666,-.5655;-2.6386,-2.3224,-2.2185;-1.0917,2.8063,-1.3964;-.4112,1.4594,-2.3403;.6378,2.407,-1.2695; 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 4 305.22576099999986 AuxInfo=1/0/N:18,19,16,17,14,15,13,9,10,11,12,8,4,5,6,7,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1,17.4,18.1/rA:31nSS1P4O1O1OONC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;s1s2;;;s3;s3;;;s9;s4s8s9;s5s8s10;s1s8;s9;s10;s14;s15s16;s6;s7;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:-1.7598,-.5241,1.754;-3.5652,1.4864,-.1731;-1.996,.3999,-.0921;.7656,-2.2411,-1.1566;1.3848,.2328,2.6273;-1.8643,-.7608,-1.1951;-.5767,1.1212,-.2889;.7864,-1.1544,.8862;2.309,-.4442,-.6682;2.5012,.3082,.4763;1.2064,-1.4029,-.4226;1.5283,-.1432,1.4999;-.3869,-1.7191,1.4613;3.0675,-.2461,-1.8017;3.4636,1.2929,.5395;4.0365,.7515,-1.7533;4.2315,1.508,-.6011;-2.9667,-1.6163,-1.4605;-.3612,1.9968,-1.3931;-.7273,-2.5305,.8232;-.1812,-2.1146,2.4559;2.9112,-.8409,-2.6915;3.6102,1.876,1.4386;4.6509,.9429,-2.6227;4.9947,2.2748,-.5946;-3.8237,-1.0498,-1.8265;-3.2667,-2.1666,-.5655;-2.6386,-2.3224,-2.2185;-1.0917,2.8063,-1.3964;-.4112,1.4594,-2.3403;.6378,2.407,-1.2695; -1919.99968632 2017.36381652 -3937.36350283 -6653.63171358 2716.26821075 -3834.78578769 1914.78610137 2.00272280 82.000026054214 82.000026054214 164.000052108428 -128.580344248192 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 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64.3149 64.6333 64.7214 64.8864 65.1747 65.4129 65.4752 65.7787 66.1514 66.3891 66.8571 66.9195 67.1464 67.2468 67.8836 68.2507 68.8242 69.3040 69.5570 69.8237 70.1132 70.1929 70.5515 71.3459 71.3725 71.6089 72.2524 72.5351 72.8227 72.9721 73.1962 73.5464 73.7709 74.1252 74.6805 75.0139 75.4386 75.6006 75.7061 76.0320 76.4847 76.4941 76.6466 76.9368 77.2964 77.5735 77.7510 77.9426 78.4101 78.6094 78.7570 78.7914 79.1366 79.3785 79.4295 79.7438 80.1139 80.3535 80.7005 81.0622 81.2242 81.3421 81.6163 81.7460 82.0029 82.1707 82.3243 82.5524 82.7614 83.0304 83.2132 83.2904 83.6681 83.7639 83.8770 84.1190 84.2617 84.5150 84.5294 85.1240 85.2560 85.4606 85.7718 85.8592 86.1798 86.3206 86.4673 86.8480 87.1244 87.3105 87.4229 87.6986 88.1044 88.2335 88.3696 88.4929 88.6566 88.9350 89.2344 89.3587 89.5007 89.7800 90.0226 90.1603 90.4650 90.5242 90.8937 91.4830 91.6304 92.0449 92.3364 92.4871 92.7525 93.0268 93.1927 93.3170 93.4804 93.6400 93.8348 94.1749 94.2162 94.2873 94.5558 94.7998 95.0616 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