Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O N C C C C C C C C C C C C 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 H H 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 326.24029999999976 AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.4893,1.6418,.746;.7238,2.6481,-1.2327;-2.1327,-2.5964,-.7639;-1.7959,1.7241,3.14;3.4594,1.0665,-1.3027;3.8069,2.3951,-.7074;2.6179,1.6184,-.1543;2.8878,.9732,-2.6992;4.292,-.155,-.9758;4.9957,2.52,.2224;3.6084,3.6689,-1.4971;1.2176,2.0395,-.3231;-.8972,1.9331,.6944;-1.6534,.9916,-.2133;-1.3803,1.8132,2.073;-1.5234,-.3797,-.0311;-2.468,1.4974,-1.2127;-2.2338,-1.2444,-.8512;-3.1697,.6225,-2.0289;-3.0611,-.7445,-1.8508;-1.8966,-3.2017,.4388;-2.5994,-2.8586,1.5872;-.9633,-4.2269,.4615;-2.3538,-3.5503,2.7627;-.7369,-4.9188,1.6415;-1.4255,-4.5811,2.7968;2.7953,1.138,.8017;3.7038,.9113,-3.4216;2.2921,.0646,-2.8016;2.2535,1.8058,-2.9837;4.6421,-.1812,.054;3.7088,-1.0625,-1.1395;5.1686,-.2059,-1.6247;5.1152,1.6716,.893;5.9203,2.6236,-.3488;4.8934,3.4099,.8452;3.4653,4.5131,-.8205;4.5064,3.8715,-2.0841;2.7628,3.6535,-2.1756;-1.0649,2.9653,.3692;-.8772,-.7681,.7471;-2.5478,2.5659,-1.3622;-3.8071,1.0095,-2.8123;-3.607,-1.433,-2.4821;-3.3316,-2.0613,1.5681;-.429,-4.482,-.4443;-2.8988,-3.2804,3.6574;-.0125,-5.7226,1.6561;-1.2432,-5.1186,3.7173; 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 1527 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 186 Dim 1128 ENuc 2250.2203629139 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 1 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 7.069e-06 Time for diagonalization 2.516 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 3.189 sec Total time needed 5.904 sec 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 326.24029999999976 AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.4893,1.6418,.746;.7238,2.6481,-1.2327;-2.1327,-2.5964,-.7639;-1.7959,1.7241,3.14;3.4594,1.0665,-1.3027;3.8069,2.3951,-.7074;2.6179,1.6184,-.1543;2.8878,.9732,-2.6992;4.292,-.155,-.9758;4.9957,2.52,.2224;3.6084,3.6689,-1.4972;1.2176,2.0395,-.3231;-.8972,1.9331,.6944;-1.6534,.9916,-.2133;-1.3803,1.8132,2.073;-1.5234,-.3797,-.031;-2.468,1.4974,-1.2127;-2.2338,-1.2444,-.8512;-3.1697,.6225,-2.0289;-3.0611,-.7445,-1.8508;-1.8966,-3.2017,.4388;-2.5994,-2.8586,1.5872;-.9633,-4.2269,.4615;-2.3538,-3.5503,2.7627;-.7369,-4.9188,1.6415;-1.4255,-4.5811,2.7968;2.7953,1.138,.8017;3.7038,.9113,-3.4216;2.2921,.0646,-2.8016;2.2535,1.8058,-2.9837;4.6421,-.1812,.054;3.7088,-1.0625,-1.1395;5.1686,-.2059,-1.6247;5.1152,1.6716,.893;5.9203,2.6236,-.3488;4.8934,3.4099,.8452;3.4653,4.5131,-.8205;4.5064,3.8715,-2.0841;2.7628,3.6535,-2.1756;-1.0649,2.9653,.3692;-.8772,-.7681,.7471;-2.5478,2.5659,-1.3622;-3.8071,1.0095,-2.8123;-3.607,-1.433,-2.4821;-3.3316,-2.0613,1.5681;-.429,-4.482,-.4443;-2.8988,-3.2804,3.6574;-.0125,-5.7226,1.6561;-1.2432,-5.1186,3.7173; 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 4 326.24029999999976 AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.4893,1.6418,.746;.7238,2.6481,-1.2327;-2.1327,-2.5964,-.7639;-1.7959,1.7241,3.14;3.4594,1.0665,-1.3027;3.8069,2.3951,-.7074;2.6179,1.6184,-.1543;2.8878,.9732,-2.6992;4.292,-.155,-.9758;4.9957,2.52,.2224;3.6084,3.6689,-1.4971;1.2176,2.0395,-.3231;-.8972,1.9331,.6944;-1.6534,.9916,-.2133;-1.3803,1.8132,2.073;-1.5234,-.3797,-.0311;-2.468,1.4974,-1.2127;-2.2338,-1.2444,-.8512;-3.1697,.6225,-2.0289;-3.0611,-.7445,-1.8508;-1.8966,-3.2017,.4388;-2.5994,-2.8586,1.5872;-.9633,-4.2269,.4615;-2.3538,-3.5503,2.7627;-.7369,-4.9188,1.6415;-1.4255,-4.5811,2.7968;2.7953,1.138,.8017;3.7038,.9113,-3.4216;2.2921,.0646,-2.8016;2.2535,1.8058,-2.9837;4.6421,-.1812,.054;3.7088,-1.0625,-1.1395;5.1686,-.2059,-1.6247;5.1152,1.6716,.893;5.9203,2.6236,-.3488;4.8934,3.4099,.8452;3.4653,4.5131,-.8205;4.5064,3.8715,-2.0841;2.7628,3.6535,-2.1756;-1.0649,2.9653,.3692;-.8772,-.7681,.7471;-2.5478,2.5659,-1.3622;-3.8071,1.0095,-2.8123;-3.607,-1.433,-2.4821;-3.3316,-2.0613,1.5681;-.429,-4.482,-.4443;-2.8988,-3.2804,3.6574;-.0125,-5.7226,1.6561;-1.2432,-5.1186,3.7173; 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42.4876 42.5292 42.8565 43.0152 43.1449 43.2612 43.2992 43.5471 43.7538 43.8181 43.9536 43.9916 44.0703 44.1892 44.3022 44.3764 44.5215 44.7293 44.8966 44.9687 45.1259 45.3006 45.4381 45.4949 45.6058 45.7605 45.8373 46.0087 46.0317 46.1415 46.3859 46.4762 46.5861 46.6968 46.8916 46.9365 47.1169 47.2134 47.5020 47.6375 48.0205 48.1373 48.3004 48.3483 48.4471 48.6630 48.7887 48.9757 49.1471 49.3798 49.6840 49.8150 49.9122 50.1061 50.4113 50.5181 50.8545 51.0604 51.3884 51.4922 51.8005 52.1871 52.2729 52.6319 52.8973 53.0254 53.2070 53.3458 53.3829 53.7575 53.8227 54.1725 54.2424 54.7981 54.8944 55.2740 55.6663 55.8890 56.0666 56.2182 56.3278 56.6621 56.6816 56.8876 57.1149 57.1938 57.4807 57.8897 58.0324 58.2590 58.5243 58.6812 59.1857 59.2906 59.6309 59.9368 60.2378 60.2916 60.6777 60.8959 61.0375 61.6729 61.8588 62.1215 62.6377 62.8795 63.0981 63.5406 63.7470 63.8322 64.1394 64.2412 64.3587 64.4521 65.1272 65.1973 65.3206 65.3692 65.4621 65.6166 65.6246 65.7841 65.9091 66.5163 66.6925 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