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 S P O O O O O N C C C C C C C C H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.2024,-.6643,1.7451;-2.2191,-.0234,-.0505;-.9352,.8407,-.5319;-2.2827,-1.1014,-1.223;-3.3828,.9811,-.4632;4.8752,-1.2832,.2016;5.2276,.8273,.1518;4.5043,-.1381,.1189;.3752,.5373,-.3393;.8502,-.7636,-.2248;1.252,1.6146,-.2962;3.0746,.0974,-.0343;2.2066,-.9811,-.0701;2.6066,1.3976,-.1472;-3.2376,-2.1574,-1.1825;-3.9005,1.9419,.4515;.1824,-1.6116,-.2652;.8657,2.6205,-.3859;2.5812,-1.9902,.0165;3.2895,2.2336,-.1172;-4.2453,-1.7781,-1.3556;-3.2084,-2.6799,-.2253;-2.9758,-2.8477,-1.9801;-3.1837,2.7457,.6225;-4.1565,1.4815,1.4062;-4.7961,2.3552,-.0051; 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 898 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 658 ENuc 1391.2138826165 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 7.736e-06 Time for diagonalization 0.152 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.079 sec Total time needed 0.234 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.2024,-.6643,1.7451;-2.2191,-.0234,-.0505;-.9352,.8407,-.5319;-2.2827,-1.1014,-1.223;-3.3828,.9811,-.4632;4.8752,-1.2832,.2016;5.2276,.8273,.1518;4.5043,-.1381,.1189;.3752,.5373,-.3393;.8502,-.7636,-.2248;1.252,1.6146,-.2962;3.0746,.0974,-.0343;2.2066,-.9811,-.0701;2.6066,1.3976,-.1472;-3.2376,-2.1574,-1.1825;-3.9005,1.9419,.4515;.1824,-1.6116,-.2652;.8657,2.6205,-.3859;2.5812,-1.9902,.0165;3.2895,2.2336,-.1172;-4.2453,-1.7781,-1.3556;-3.2084,-2.6799,-.2253;-2.9758,-2.8477,-1.9801;-3.1837,2.7457,.6225;-4.1565,1.4815,1.4062;-4.7961,2.3552,-.0051; 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 4 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.2024,-.6643,1.7451;-2.2191,-.0234,-.0505;-.9352,.8407,-.5319;-2.2827,-1.1014,-1.223;-3.3828,.9811,-.4632;4.8752,-1.2832,.2016;5.2276,.8273,.1518;4.5043,-.1381,.1189;.3752,.5373,-.3393;.8502,-.7636,-.2248;1.252,1.6146,-.2962;3.0746,.0974,-.0343;2.2066,-.9811,-.0701;2.6066,1.3976,-.1472;-3.2376,-2.1574,-1.1825;-3.9005,1.9419,.4515;.1824,-1.6116,-.2652;.8657,2.6205,-.3859;2.5812,-1.9902,.0165;3.2895,2.2336,-.1172;-4.2453,-1.7781,-1.3556;-3.2084,-2.6799,-.2253;-2.9758,-2.8477,-1.9801;-3.1837,2.7457,.6225;-4.1565,1.4815,1.4062;-4.7961,2.3552,-.0051; -1481.38720213 1391.21388262 -2872.60108474 -4800.68142928 1928.08034453 -2958.45931002 1477.07210789 2.00292138 67.999994617100 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156.3354 156.9264 157.3980 159.6960 160.5419 160.8590 161.7428 162.7072 162.7626 163.0031 163.7061 166.3875 166.7965 167.1597 167.6805 170.8197 171.4293 172.0404 172.5602 172.6233 173.9596 175.9643 176.2154 177.6601 178.4768 178.6683 178.7855 178.9369 181.6097 182.5733 183.3005 183.7521 183.9572 186.0045 186.3145 186.9632 187.4498 188.3780 188.6738 189.6105 189.9699 190.0710 190.4995 190.7776 191.0971 191.7493 192.4014 196.5560 197.4172 197.9591 198.4104 200.1683 201.7929 202.1517 202.3303 206.1054 207.3254 208.9825 216.2593 228.5851 230.9195 246.6235 247.1179 258.6932 442.9027 520.3947 619.2694 630.7652 632.8920 634.7261 636.8114 642.0026 642.2423 656.0281 891.2924 1199.7378 1201.5986 1203.2128 1204.4127 1207.7748 0.0000000 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 S P O O O O O N C C C C C C C C H H H H H H H H H H -0.363620 0.684407 -0.296823 -0.312735 -0.314894 -0.336748 -0.337809 0.492568 0.230448 -0.066083 -0.131223 -0.022638 -0.125776 -0.098274 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