Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 31 32 33 S O N C C 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 H H 1 2 3 4 4 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 5 5 182.17809999999997 AuxInfo=1/0/N:9,10,13,6,7,12,4,5,11,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:10.3,12.1/rA:34nSO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-1.1983,-.8674,.4036;-.7694,1.7249,.5887;1.1042,.4515,.6128;1.7264,-.8506,.4754;1.9419,1.6372,.7085;1.9557,-1.3038,-.9636;2.2106,2.3356,-.6204;-.2362,.641,.5452;2.5076,-2.7202,-1.02;3.047,3.5921,-.427;-2.8682,-.1562,.3815;-3.8916,-1.2652,.1767;-3.7925,-1.9624,-1.173;1.1284,-1.5969,1.0065;2.6807,-.8162,1.0067;2.8869,1.3326,1.1652;1.4738,2.3413,1.3982;1.0124,-1.2503,-1.511;2.6444,-.6154,-1.4593;2.7222,1.6526,-1.3034;1.2585,2.593,-1.0873;2.6849,-3.0346,-2.0478;3.4547,-2.8048,-.4838;1.8121,-3.4332,-.5744;4.0138,3.3668,.0276;3.241,4.0883,-1.3776;2.5386,4.3095,.2191;-2.9277,.5812,-.4186;-3.0403,.3604,1.3246;-3.8134,-1.9966,.9853;-4.8806,-.8107,.2781;-2.8442,-2.4864,-1.2923;-4.5906,-2.695,-1.2917;-3.8757,-1.2463,-1.9918; 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 870 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 708 ENuc 966.6511158203 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 6.660e-05 Time for diagonalization 0.181 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.094 sec Total time needed 0.277 sec 16 8 7 6 6 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 1 1 182.17809999999997 AuxInfo=1/0/N:9,10,13,6,7,12,4,5,11,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:10.3,12.1/rA:34nSO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-1.1983,-.8674,.4036;-.7695,1.7249,.5887;1.1042,.4515,.6128;1.7264,-.8506,.4754;1.9419,1.6372,.7085;1.9557,-1.3038,-.9636;2.2106,2.3356,-.6204;-.2362,.641,.5452;2.5076,-2.7202,-1.02;3.047,3.5921,-.427;-2.8682,-.1562,.3815;-3.8916,-1.2652,.1767;-3.7925,-1.9624,-1.173;1.1284,-1.5969,1.0065;2.6807,-.8162,1.0067;2.8869,1.3326,1.1652;1.4738,2.3413,1.3982;1.0124,-1.2503,-1.511;2.6444,-.6154,-1.4593;2.7222,1.6526,-1.3034;1.2585,2.593,-1.0873;2.6849,-3.0346,-2.0478;3.4547,-2.8048,-.4838;1.8121,-3.4332,-.5744;4.0138,3.3668,.0276;3.241,4.0883,-1.3776;2.5386,4.3095,.2191;-2.9277,.5812,-.4186;-3.0403,.3604,1.3246;-3.8134,-1.9966,.9853;-4.8806,-.8107,.2781;-2.8442,-2.4864,-1.2923;-4.5906,-2.695,-1.2917;-3.8757,-1.2463,-1.9918; 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 4 182.17809999999997 AuxInfo=1/0/N:9,10,13,6,7,12,4,5,11,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:10.3,12.1/rA:34nSO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-1.1983,-.8674,.4036;-.7694,1.7249,.5887;1.1042,.4515,.6128;1.7264,-.8506,.4754;1.9419,1.6372,.7085;1.9557,-1.3038,-.9636;2.2106,2.3356,-.6204;-.2362,.641,.5452;2.5076,-2.7202,-1.02;3.047,3.5921,-.427;-2.8682,-.1562,.3815;-3.8916,-1.2652,.1767;-3.7925,-1.9624,-1.173;1.1284,-1.5969,1.0065;2.6807,-.8162,1.0067;2.8869,1.3326,1.1652;1.4738,2.3413,1.3982;1.0124,-1.2503,-1.511;2.6444,-.6154,-1.4593;2.7222,1.6526,-1.3034;1.2585,2.593,-1.0873;2.6849,-3.0346,-2.0478;3.4547,-2.8048,-.4838;1.8121,-3.4332,-.5744;4.0138,3.3668,.0276;3.241,4.0883,-1.3776;2.5386,4.3095,.2191;-2.9277,.5812,-.4186;-3.0403,.3604,1.3246;-3.8134,-1.9966,.9853;-4.8806,-.8107,.2781;-2.8442,-2.4864,-1.2923;-4.5906,-2.695,-1.2917;-3.8757,-1.2463,-1.9918; -921.97726804 966.65111582 -1888.62838386 -3178.93808536 1290.30970150 -1840.75369060 918.77642255 2.00348381 56.000018773802 56.000018773802 112.000037547603 -71.977198742756 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 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111.7115 111.9812 112.1220 112.1638 112.4695 112.6352 112.6676 113.0480 113.1613 113.3627 113.4950 113.7406 114.1042 114.1449 114.3256 114.4964 114.6356 114.8497 114.9910 115.2184 115.4418 115.7391 115.9496 116.0701 116.2305 116.2823 116.6142 116.6686 117.0412 117.6852 118.0391 118.0761 118.3695 118.4944 118.6385 119.0815 119.2870 119.5167 119.7498 119.8261 120.1323 120.4345 120.8631 121.0203 121.1934 121.3124 121.7689 121.8370 122.2165 122.2554 122.7513 123.3219 123.7732 124.1832 125.4941 125.6219 125.9416 125.9928 126.2523 126.6415 126.7003 127.2204 127.4064 127.9752 128.2295 128.4683 128.9685 129.0925 129.6398 129.7374 130.1536 130.3362 130.6288 131.3005 131.6697 132.2943 132.4241 132.7108 133.0073 133.5136 133.6494 134.3259 134.7010 134.8167 134.9491 135.3820 135.9552 136.0441 136.4709 136.7860 137.0855 137.3555 137.6407 137.6848 137.8840 138.0785 138.3379 138.8991 139.2354 139.8551 140.1219 141.5168 142.4228 143.0706 143.6716 144.0979 144.2802 144.5538 144.8686 145.1585 145.6099 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