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 S S P O O O 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 1 1 2 3 3 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 5 263.2089609999999 AuxInfo=1/0/N:13,15,16,14,11,12,10,7,8,9,5,6,4,3,2,1/E:(2,3)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.4,15.1/rA:31nSS1P4OOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;s4;s1s7;s7s8;s8;s9s11;s7;s1;s5;s6;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-4.4846,.8277,-.402;4.0261,-1.0357,-.7934;2.4799,-.348,.0821;1.1194,-1.0599,-.4036;2.3837,-.5382,1.6651;2.2042,1.2248,-.0451;-1.9893,.5314,.7733;-.1568,-.5583,-.356;-2.7929,.2985,-.3493;-.6715,.0859,.7584;-.9423,-.7665,-1.4783;-2.2578,-.3386,-1.463;-2.5161,1.2327,1.9889;-5.2736,-.5534,.4686;3.5201,-.3113,2.4917;2.3444,1.8999,-1.2898;-.0558,.2378,1.6348;-.529,-1.2682,-2.3432;-2.8854,-.5003,-2.3296;-1.7094,1.4868,2.675;-3.0436,2.1478,1.7227;-3.2243,.6074,2.5358;-5.0907,-1.4944,-.0459;-6.3449,-.3596,.4753;-4.9297,-.6303,1.4982;3.2667,-.6816,3.4817;3.7534,.7524,2.556;4.3919,-.8477,2.1158;1.5057,1.6778,-1.9514;3.2769,1.6256,-1.7849;2.3496,2.9652,-1.0726; 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 955 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 146 Dim 739 ENuc 1537.5687863669 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 5.650e-06 Time for diagonalization 0.209 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.114 sec Total time needed 0.327 sec 16 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 263.2089609999999 AuxInfo=1/0/N:13,15,16,14,11,12,10,7,8,9,5,6,4,3,2,1/E:(2,3)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.4,15.1/rA:31nSS1P4OOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;s4;s1s7;s7s8;s8;s9s11;s7;s1;s5;s6;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-4.4846,.8277,-.402;4.0261,-1.0357,-.7934;2.4799,-.348,.0821;1.1194,-1.0599,-.4036;2.3837,-.5382,1.6651;2.2042,1.2248,-.0451;-1.9893,.5314,.7733;-.1568,-.5583,-.356;-2.7929,.2985,-.3493;-.6715,.0859,.7584;-.9423,-.7665,-1.4783;-2.2578,-.3386,-1.463;-2.5161,1.2327,1.9889;-5.2736,-.5534,.4686;3.5201,-.3113,2.4917;2.3444,1.8999,-1.2898;-.0558,.2378,1.6348;-.529,-1.2682,-2.3432;-2.8854,-.5003,-2.3296;-1.7094,1.4868,2.675;-3.0436,2.1478,1.7227;-3.2243,.6074,2.5358;-5.0907,-1.4944,-.0459;-6.3449,-.3596,.4753;-4.9297,-.6303,1.4982;3.2667,-.6816,3.4817;3.7534,.7525,2.556;4.3919,-.8477,2.1158;1.5057,1.6778,-1.9514;3.2769,1.6256,-1.7849;2.3496,2.9652,-1.0726; 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 4 263.2089609999999 AuxInfo=1/0/N:13,15,16,14,11,12,10,7,8,9,5,6,4,3,2,1/E:(2,3)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.4,15.1/rA:31nSS1P4OOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;s4;s1s7;s7s8;s8;s9s11;s7;s1;s5;s6;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-4.4846,.8277,-.402;4.0261,-1.0357,-.7934;2.4799,-.348,.0821;1.1194,-1.0599,-.4036;2.3837,-.5382,1.6651;2.2042,1.2248,-.0451;-1.9893,.5314,.7733;-.1568,-.5583,-.356;-2.7929,.2985,-.3493;-.6715,.0859,.7584;-.9423,-.7665,-1.4783;-2.2578,-.3386,-1.463;-2.5161,1.2327,1.9889;-5.2736,-.5534,.4686;3.5201,-.3113,2.4917;2.3444,1.8999,-1.2898;-.0558,.2378,1.6348;-.529,-1.2682,-2.3432;-2.8854,-.5003,-2.3296;-1.7094,1.4868,2.675;-3.0436,2.1478,1.7227;-3.2243,.6074,2.5358;-5.0907,-1.4944,-.0459;-6.3449,-.3596,.4753;-4.9297,-.6303,1.4982;3.2667,-.6816,3.4817;3.7534,.7524,2.556;4.3919,-.8477,2.1158;1.5057,1.6778,-1.9514;3.2769,1.6256,-1.7849;2.3496,2.9652,-1.0726; -1753.69070816 1537.56878637 -3291.25949452 -5469.52019327 2178.26069875 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7.0374 7.2246 7.2884 7.4334 7.6653 7.7326 7.9709 8.0353 8.3084 8.4655 8.5745 8.8216 8.8927 9.0343 9.0986 9.4415 9.4706 9.6121 9.8901 10.1494 10.3740 10.5730 10.6433 10.8537 10.9545 11.1692 11.3110 11.5583 11.6100 11.7685 11.8965 12.0366 12.1862 12.2852 12.4457 12.6180 12.6607 12.8366 13.0912 13.2469 13.3361 13.4733 13.6724 13.7925 13.8652 13.9023 14.2380 14.2976 14.3209 14.4609 14.5080 14.6745 14.8589 14.9359 15.0714 15.2253 15.3955 15.4503 15.5377 15.7093 15.9859 16.1575 16.1802 16.5778 16.8115 16.8908 17.0046 17.3364 17.6087 17.9894 18.1536 18.3598 18.5110 18.7608 19.0514 19.2211 19.3484 19.6236 19.8919 20.2201 20.4607 20.6000 20.7154 21.0253 21.1601 21.4358 21.7254 21.9212 22.1442 22.2729 22.4306 22.4616 22.9697 23.0851 23.3242 23.3604 23.5492 23.6948 23.9364 24.1249 24.3126 24.6154 24.7908 25.1284 25.2441 25.6755 25.9729 26.0567 26.5110 26.5321 26.6902 26.9188 27.0430 27.2436 27.3209 27.4833 27.6869 27.8023 27.8702 28.1505 28.2178 28.4318 28.5981 28.7518 28.9137 29.1554 29.4510 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