Orca 5.0.3 RELEASE 1 2 3 4 5 11s6p2d1f 5s1p 7s7p5d1f 11s6p2d1f 11s6p2d1f 5s3p2d1f 3s1p 6s4p3d1f 5s3p2d1f 5s3p2d1f 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 C H C H H C C C C C C C C C C H C C H H C Y F F F F F F O O O O O O C C C H O O C C C H C C C C H C H C F F F C H H C C H H C C H H C H H H H H H 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 3 4 4 4 4 4 4 5 5 5 5 5 5 1 1 1 2 5 5 1 1 1 2 1 1 1 1 2 1 2 1 4 4 4 1 2 2 1 1 2 2 1 1 2 2 1 2 2 2 2 2 2 1 Y ECP Def2-ECP 21 Y 1 1 Y ECP Def2-ECP 21 Y 1 784.2397788000004 AuxInfo=1/0/N:37,14,15,1,18,21,6,8,11,7,13,23,24,25,29,30;48,50,42,43,3,35,36,10,12,9,17,26,27,28,32,31;67,64,63,60,56,59,52,47,45,41,46,53,54,55,39,33;34;40;22/E:3*(12,13,14);;;/CRV:3*1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;;;/rA:73nC3HCHHC3C3C3C3C3C3C3CC3C3HCCHHC3YFFFFFFOOOOOO3C3C3C3HOO3C3C3C3HC3CC3C3HC3HC3FFFCHHC3C3HHC3C3HHC3HHHHHH/rB:s1;;s3;s3;s1;;s7;;s3s9;s6s8;s10;s7;s1;;s15;s9;s8;s18;s18;s6s15s18;;s13;s13;s13;s17;s17;s17;s11s22;s7s22;s9s22;s12s22;s22;s22;s3;s12s35;s14s15;s14;s22;s22;s33;s35;s36;s37;s39;s41;s41s45;s42;s42;s43s48;s43;s45;s46;s46;s46;s47;s48;s50;s52s56;s52;s56;s56;s59;s60;s60;s63;s63s64;s64;s67;s40;s34;s40;s34;/rC:20.2662,1.9265,.5892;21.2143,2.0747,.0879;19.9793,10.4972,.7102;20.5809,11.4175,.8573;18.9416,10.6466,1.0797;19.6884,2.9428,1.3514;19.454,6.3769,2.8344;19.3014,4.9259,2.4116;20.8748,9.2259,2.7054;20.6333,9.2943,1.3696;20.1688,4.2799,1.6292;20.9453,8.3025,.3087;18.2346,6.9121,3.6025;19.5829,.7024,.4923;17.7959,1.5652,1.9152;16.8521,1.4355,2.4265;20.4485,10.3494,3.6299;18.1204,4.0148,2.7307;17.1653,4.4132,2.3298;18.0395,3.8228,3.8208;18.4923,2.7714,1.9968;22.5215,6.4311,2.2401;18.0579,6.2136,4.784;17.0928,6.8078,2.8289;18.4182,8.2439,3.9069;21.0519,11.5421,3.2713;19.0748,10.4964,3.5802;20.8123,10.0577,4.9331;21.3331,4.7622,1.1705;20.6324,6.6575,3.5646;21.5653,8.2061,3.2761;21.2005,6.9585,.4132;23.2168,5.6793,.1132;22.9707,6.6599,4.5261;19.9867,10.1341,-.7348;20.5319,8.8898,-.9499;18.3509,.5226,1.1539;20.0051,-.1054,-.0913;23.9259,4.7851,2.9707;24.7776,6.928,2.3396;24.5035,5.1443,.0889;19.5087,10.9034,-1.7983;20.6143,8.3428,-2.233;17.8284,-.4215,1.0777;24.3757,3.7872,2.1891;24.9633,5.0081,-1.3604;24.6192,3.8661,.8791;19.5929,10.3809,-3.0976;19.0816,11.8826,-1.6275;20.1416,9.1041,-3.3148;21.0378,7.3602,-2.394;24.6872,2.4584,2.6662;24.146,4.1225,-2.0391;24.9067,6.2416,-1.9828;26.2669,4.5517,-1.394;25.1112,2.5277,.3552;19.231,10.9621,-3.9348;20.1985,8.71,-4.3206;25.116,1.7073,1.6014;24.6045,1.9302,3.9543;26.139,2.6159,-.0549;24.4193,2.1068,-.4042;25.4909,.3738,1.7673;24.9781,.5898,4.1447;24.2647,2.5355,4.785;25.8313,-.214,.9264;25.4199,-.1858,3.0545;24.9284,.1497,5.1317;25.7071,-1.2164,3.2103;25.4829,6.7433,1.6731;23.8171,6.3082,4.9015;25.103,7.4096,3.1415;22.3915,7.0895,5.2068;/R:/0/N:37,48,67,14,50,64,15,42,63,1,43,60,18,3,56,21,35,59,6,36,52,8,10,47,11,12,45,7,9,41,13,17,46,23,24,25,26,27,28,53,54,55,34,40,29,32,39,30,31,33,22/E:(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)(48,49,50)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,43.3,44.3,51.8 Method DFT(GTOs) Exchange WB88 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.190000 ScalDFX 0.350000 ScalDFC 0.810000 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 0.460000 Range separation parameter mu (erf(mu*r12)/r12) 0.330000 RI-approximation to the Coulomb term is turned on functions 2781 RIJ-COSX (HFX calculated with COS-X)) on IntName gawwae_opt_S_camb3 HFTyp RHF Charge 0 Mult 1 NEL 376 Dim 1722 ENuc 7607.6252929207 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 6.255e-06 Time for diagonalization 1.046 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.518 sec Total time needed 1.570 sec Method DFT(GTOs) Exchange WB88 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.190000 ScalDFX 0.350000 ScalDFC 0.810000 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 0.460000 Range separation parameter mu (erf(mu*r12)/r12) 0.330000 RI-approximation to the Coulomb term is turned on functions 2781 RIJ-COSX (HFX calculated with COS-X)) on IntName gawwae_opt_S_camb3 HFTyp RHF Charge 0 Mult 1 NEL 376 Dim 1722 ENuc 7673.2064432102 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 5.090e-06 Time for diagonalization 0.945 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.557 sec Total time needed 1.505 sec 6 1 6 1 1 6 6 6 6 6 6 6 6 6 6 1 6 6 1 1 6 39 9 9 9 9 9 9 8 8 8 8 8 8 6 6 6 1 8 8 6 6 6 1 6 6 6 6 1 6 1 6 9 9 9 6 1 1 6 6 1 1 6 6 1 1 6 1 1 1 1 1 1 784.2397788000004 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0 1 RKS CAM-B3LYP D3BJ DEF2-TZVP OPT maxcore 10000 784.2397788000004 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