Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O 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 H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.1777,1.2557,.4342;.6581,2.1757,2.4176;-3.3904,.6546,-2.1562;3.1497,1.0267,-.0568;2.7458,-.2579,.5975;2.3824,1.066,1.2521;2.5241,1.4604,-1.3608;4.6027,1.4303,.0542;1.7319,-1.1934,.0435;1.0011,1.5634,1.4401;1.9036,-1.9389,-1.0484;-1.2045,1.6135,.5184;3.1388,-1.9017,-1.8951;.8443,-2.893,-1.5107;-1.7354,1.9011,-.8809;-1.9957,.4185,.999;-2.8596,-.0171,.073;-2.7599,.8115,-1.1422;-1.7541,-.1593,2.3462;-3.7632,-1.2065,.1358;-3.0384,-2.4352,-.3304;-2.775,-3.4914,.4271;3.5483,-.7622,1.1328;2.9804,1.3243,2.1182;1.5707,.9821,-1.5619;2.3808,2.542,-1.3833;3.1956,1.2057,-2.1828;5.0415,1.1269,1.0055;5.1905,.9693,-.7427;4.7169,2.512,-.0341;.8099,-1.3189,.6007;-1.3223,2.4617,1.1963;2.8996,-1.6067,-2.9198;3.5889,-2.8957,-1.9571;3.8961,-1.2181,-1.5168;.5092,-2.6433,-2.5207;-.0272,-2.8845,-.8569;1.227,-3.9159,-1.5551;-.9489,1.8789,-1.636;-2.2154,2.8789,-.9492;-1.6577,.6218,3.1007;-2.5482,-.8419,2.644;-.8203,-.7278,2.3611;-4.6287,-1.0274,-.5076;-4.1394,-1.356,1.1499;-2.7047,-2.4206,-1.3634;-2.2399,-4.3472,.0384;-3.0911,-3.5469,1.462; 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 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 1046 ENuc 1906.5590842841 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 1.998e-05 Time for diagonalization 0.351 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.328 sec Total time needed 0.691 sec 8 8 8 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 1 1 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.1777,1.2557,.4342;.6581,2.1757,2.4176;-3.3904,.6546,-2.1562;3.1497,1.0267,-.0568;2.7458,-.2579,.5975;2.3824,1.066,1.2521;2.5241,1.4604,-1.3608;4.6027,1.4303,.0542;1.7319,-1.1934,.0435;1.0011,1.5634,1.4401;1.9036,-1.939,-1.0484;-1.2045,1.6135,.5184;3.1388,-1.9017,-1.8951;.8443,-2.893,-1.5107;-1.7354,1.9011,-.8809;-1.9957,.4185,.999;-2.8596,-.0171,.073;-2.7599,.8115,-1.1422;-1.7541,-.1593,2.3462;-3.7632,-1.2065,.1358;-3.0384,-2.4352,-.3304;-2.775,-3.4914,.4271;3.5483,-.7622,1.1328;2.9804,1.3243,2.1182;1.5707,.9821,-1.5619;2.3808,2.542,-1.3833;3.1956,1.2057,-2.1828;5.0415,1.1269,1.0055;5.1905,.9693,-.7427;4.7169,2.512,-.0341;.8099,-1.3189,.6007;-1.3223,2.4617,1.1963;2.8996,-1.6067,-2.9198;3.5889,-2.8957,-1.9571;3.8961,-1.2181,-1.5168;.5092,-2.6433,-2.5207;-.0272,-2.8845,-.8569;1.227,-3.9159,-1.5551;-.9489,1.8789,-1.636;-2.2154,2.8789,-.9492;-1.6577,.6218,3.1007;-2.5482,-.8419,2.644;-.8203,-.7278,2.3611;-4.6287,-1.0274,-.5076;-4.1394,-1.356,1.1499;-2.7047,-2.4206,-1.3634;-2.2399,-4.3472,.0384;-3.0911,-3.5469,1.462; 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 4 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.1777,1.2557,.4342;.6581,2.1757,2.4176;-3.3904,.6546,-2.1562;3.1497,1.0267,-.0568;2.7458,-.2579,.5975;2.3824,1.066,1.2521;2.5241,1.4604,-1.3608;4.6027,1.4303,.0542;1.7319,-1.1934,.0435;1.0011,1.5634,1.4401;1.9036,-1.9389,-1.0484;-1.2045,1.6135,.5184;3.1388,-1.9017,-1.8951;.8443,-2.893,-1.5107;-1.7354,1.9011,-.8809;-1.9957,.4185,.999;-2.8596,-.0171,.073;-2.7599,.8115,-1.1422;-1.7541,-.1593,2.3462;-3.7632,-1.2065,.1358;-3.0384,-2.4352,-.3304;-2.775,-3.4914,.4271;3.5483,-.7622,1.1328;2.9804,1.3243,2.1182;1.5707,.9821,-1.5619;2.3808,2.542,-1.3833;3.1956,1.2057,-2.1828;5.0415,1.1269,1.0055;5.1905,.9693,-.7427;4.7169,2.512,-.0341;.8099,-1.3189,.6007;-1.3223,2.4617,1.1963;2.8996,-1.6067,-2.9198;3.5889,-2.8957,-1.9571;3.8961,-1.2181,-1.5168;.5092,-2.6433,-2.5207;-.0272,-2.8845,-.8569;1.227,-3.9159,-1.5551;-.9489,1.8789,-1.636;-2.2154,2.8789,-.9492;-1.6577,.6218,3.1007;-2.5482,-.8419,2.644;-.8203,-.7278,2.3611;-4.6287,-1.0274,-.5076;-4.1394,-1.356,1.1499;-2.7047,-2.4206,-1.3634;-2.2399,-4.3472,.0384;-3.0911,-3.5469,1.462; 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96.5455 96.7856 96.8103 96.9147 97.1912 97.2640 97.3223 97.4263 97.6232 97.9112 97.9789 98.1468 98.3164 98.4460 98.6423 98.7511 98.8391 98.8759 99.0398 99.0909 99.4166 99.4772 99.7547 99.9651 100.0473 100.3239 100.3825 100.5642 100.6539 100.7532 101.0033 101.2503 101.4827 101.6544 101.7708 101.8521 101.8966 102.1060 102.3911 102.5715 102.8250 102.9255 103.0034 103.3257 103.3614 103.5883 103.8465 103.8536 104.0168 104.1953 104.2253 104.2988 104.5252 104.7856 105.0334 105.1758 105.5107 105.7064 105.7912 105.9686 106.0338 106.2114 106.5859 106.6743 106.8180 107.0594 107.2567 107.4532 107.6255 107.8196 108.0223 108.0604 108.3562 108.4388 108.6751 108.7075 108.9212 109.0476 109.2285 109.2556 109.4262 109.8110 109.8643 109.9631 110.1860 110.3270 110.4082 110.5582 110.7669 110.8698 110.9485 111.0690 111.2259 111.4474 111.6132 111.6595 111.7592 111.9516 112.0867 112.3641 112.4409 112.5378 112.5878 112.8386 113.0033 113.0559 113.3628 113.4957 113.7189 113.7507 114.0104 114.0575 114.2629 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