Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 F F O O N N C C C C C C C C C C C C H H H H H H 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 242.13740639999986 AuxInfo=1/0/N:16,11,13,18,17,15,14,7,9,10,8,12,1,2,6,5,4,3/E:(13,14)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:24nFFOONN1C3C3C3C3C3CC3C3C3C3C3C2HHHHHH/rB:;;;;;;s3s7;s7;s4s8;s7;s1s2s3s4;s10;s9;s5s9;s11s13;s5s14;s6s14;s11;s13;s15;s16;s17;s5;/rC:-3.392,1.1413,-1.0672;-3.3927,1.143,1.0637;-1.4625,.8872,-.0008;-2.9694,-.7584,-.0001;2.431,2.6039,.0024;4.5579,-1.5491,-.0047;.5767,-.5247,.0012;-.7891,-.3062,.0004;1.5518,.5628,.001;-1.7226,-1.3177,.0008;.93,-1.8861,.0025;-2.8058,.5992,-.0011;-1.3805,-2.6441,.0019;2.9853,.4798,-.0005;1.2637,1.9086,.0028;-.01,-2.9024,.0028;3.4823,1.7613,.0003;3.8331,-.6524,-.0027;1.9717,-2.1674,.0035;-2.1186,-3.4327,.002;.3193,2.4215,.0045;.3334,-3.9275,.0037;4.5035,2.1014,-.0004;2.4972,3.6058,.0034; 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 948 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 642 ENuc 1267.7938695745 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 6.799e-06 Time for diagonalization 0.135 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.070 sec Total time needed 0.207 sec 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 242.13740639999986 AuxInfo=1/0/N:16,11,13,18,17,15,14,7,9,10,8,12,1,2,6,5,4,3/E:(13,14)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:24nFFOONN1C3C3C3C3C3CC3C3C3C3C3C2HHHHHH/rB:;;;;;;s3s7;s7;s4s8;s7;s1s2s3s4;s10;s9;s5s9;s11s13;s5s14;s6s14;s11;s13;s15;s16;s17;s5;/rC:-3.392,1.1413,-1.0672;-3.3927,1.143,1.0637;-1.4625,.8872,-.0008;-2.9694,-.7584,-.0001;2.431,2.6039,.0024;4.5579,-1.5491,-.0047;.5767,-.5247,.0012;-.7891,-.3062,.0004;1.5518,.5628,.001;-1.7226,-1.3177,.0008;.93,-1.8861,.0025;-2.8058,.5992,-.0011;-1.3805,-2.6441,.0018;2.9853,.4799,-.0005;1.2637,1.9086,.0028;-.01,-2.9024,.0028;3.4823,1.7613,.0003;3.8331,-.6524,-.0027;1.9717,-2.1674,.0035;-2.1186,-3.4327,.002;.3193,2.4215,.0045;.3334,-3.9275,.0037;4.5035,2.1014,-.0004;2.4972,3.6058,.0034; 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 4 242.13740639999986 AuxInfo=1/0/N:16,11,13,18,17,15,14,7,9,10,8,12,1,2,6,5,4,3/E:(13,14)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:24nFFOONN1C3C3C3C3C3CC3C3C3C3C3C2HHHHHH/rB:;;;;;;s3s7;s7;s4s8;s7;s1s2s3s4;s10;s9;s5s9;s11s13;s5s14;s6s14;s11;s13;s15;s16;s17;s5;/rC:-3.392,1.1413,-1.0672;-3.3927,1.143,1.0637;-1.4625,.8872,-.0008;-2.9694,-.7584,-.0001;2.431,2.6039,.0024;4.5579,-1.5491,-.0047;.5767,-.5247,.0012;-.7891,-.3062,.0004;1.5518,.5628,.001;-1.7226,-1.3177,.0008;.93,-1.8861,.0025;-2.8058,.5992,-.0011;-1.3805,-2.6441,.0019;2.9853,.4798,-.0005;1.2637,1.9086,.0028;-.01,-2.9024,.0028;3.4823,1.7613,.0003;3.8331,-.6524,-.0027;1.9717,-2.1674,.0035;-2.1186,-3.4327,.002;.3193,2.4215,.0045;.3334,-3.9275,.0037;4.5035,2.1014,-.0004;2.4972,3.6058,.0034; -920.61384011 1267.79386957 -2188.40770968 -3775.14611616 1586.73840648 -1837.78151650 917.16767639 2.00375740 63.000039996306 63.000039996306 126.000079992611 -83.345573360781 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 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207.5304 208.2042 228.4917 230.4100 232.4574 234.3584 239.8523 242.5116 245.3407 245.8254 246.7720 250.8597 621.5621 624.3174 630.7784 633.3808 634.0455 635.1115 637.8980 639.3192 642.2685 646.2618 653.2921 661.7891 878.1334 898.6833 1203.7744 1210.1952 1556.5518 1560.2532 -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 F F O O N N C C C C C C C C C C C C H H H H H H -0.159890 -0.159944 -0.288909 -0.249652 -0.126985 -0.015179 0.028306 0.232341 -0.041315 0.076232 -0.160496 0.516263 -0.129188 0.007329 -0.064101 -0.122376 -0.036326 -0.183280 0.127423 0.132720 0.166383 0.127416 0.171398 0.151830 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F F O O N N C C C C C C C C C C C C H H H H H H 9.1599 9.1599 8.2889 8.2497 7.1270 7.0152 5.9717 5.7677 6.0413 5.9238 6.1605 5.4837 6.1292 5.9927 6.0641 6.1224 6.0363 6.1833 0.8726 0.8673 0.8336 0.8726 0.8286 0.8482 9.0000 9.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1599 -0.1599 -0.2889 -0.2497 -0.1270 -0.0152 0.0283 0.2323 -0.0413 0.0762 -0.1605 0.5163 -0.1292 0.0073 -0.0641 -0.1224 -0.0363 -0.1833 0.1274 0.1327 0.1664 0.1274 0.1714 0.1518 1.1427 1.1426 2.1376 2.1730 3.4954 3.1514 3.8363 3.7055 3.7916 3.9648 3.9674 4.6374 3.9815 3.8733 3.9213 3.9942 3.9357 4.0385 1.0365 1.0038 1.0184 1.0029 0.9990 1.0202 1.1427 1.1426 2.1376 2.1730 3.4954 3.1514 3.8363 3.7055 3.7916 3.9648 3.9674 4.6374 3.9815 3.8733 3.9213 3.9942 3.9357 4.0385 1.0365 1.0038 1.0184 1.0029 0.9990 1.0202 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.1745 1.1744 0.9842 1.1030 1.0624 1.1165 1.2222 1.2581 0.9785 3.0155 1.3538 0.9223 1.3918 1.3480 1.2649 1.6110 1.4221 1.5210 0.9391 1.4006 0.9668 1.5680 0.9462 0.9146 0.9787 0.9316 0 11 1 11 2 7 2 11 3 9 3 11 4 14 4 16 4 23 5 17 6 7 6 8 6 10 7 9 8 13 8 14 9 12 10 15 10 18 12 15 12 19 13 16 13 17 14 20 15 21 16 22 -0.009267986 -920.623108092211 13.29051 -13.35835 -0.06784 -3.41658 5.00800 1.59142 0.01865 -0.01390 0.00475 1.59287 4.04876