Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.4599,.8986,-1.5268;1.0782,.041,-2.4609;1.1278,2.121,-1.4774;-.8681,1.1484,-2.0073;.4214,.3099,-.2053;-3.7231,1.8968,-.4048;3.4856,-1.7294,-.0486;-.4657,-2.7465,-2.4525;.0696,-2.0849,-2.9001;.5959,2.5796,3.1687;-.1563,2.3754,2.5854;-.0743,-2.7823,-1.555;.4144,2.0675,3.9609;-2.9974,2.5291,-.2329;-2.3921,2.4241,-.9737;3.1143,-2.1592,.7555;3.0815,-1.4504,1.4051;-.1047,-.5256,3.542;.7398,-.3893,3.093;-.7217,.0278,3.0465;-2.5297,-1.1103,-1.749;-1.9179,-1.8134,-2.0627;-2.025,-.2972,-1.8894;3.9177,-.739,-1.4254;3.1027,-.6386,-1.927;4.0681,.1507,-1.0465;-1.3776,1.2888,1.5382;-2.0145,1.8404,1.0225;-.7314,.9718,.8637;.5179,-2.3418,.0591;1.4662,-2.4188,.3247;-.0367,-2.6333,.824;-2.9841,-1.1071,.9493;-2.5003,-.3175,1.2391;-2.7342,-1.2152,.0038;2.2083,.688,1.8333;1.618,.5809,1.0567;1.8384,1.4528,2.3137;-1.096,-2.8573,2.1456;-1.8935,-2.4169,1.801;-.7455,-2.2293,2.7973;3.9329,1.7512,-.2036;3.1982,2.1397,-.6903;3.5226,1.454,.6254;-4.8542,.4678,-.6323;-4.5407,-.0706,.1107;.3804,-.6802,-.1845;-4.5005,-.0114,-1.3897; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2122.2357853313 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.671e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.051 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.4599,.8986,-1.5268;1.0782,.041,-2.4609;1.1278,2.121,-1.4774;-.8681,1.1484,-2.0073;.4214,.3099,-.2053;-3.7231,1.8968,-.4048;3.4856,-1.7294,-.0486;-.4657,-2.7465,-2.4525;.0696,-2.0849,-2.9001;.5959,2.5796,3.1687;-.1563,2.3754,2.5854;-.0743,-2.7823,-1.555;.4144,2.0675,3.9609;-2.9974,2.5291,-.2329;-2.3921,2.4241,-.9737;3.1143,-2.1592,.7555;3.0815,-1.4504,1.4051;-.1047,-.5256,3.542;.7398,-.3893,3.093;-.7217,.0278,3.0465;-2.5297,-1.1103,-1.749;-1.9179,-1.8134,-2.0627;-2.025,-.2972,-1.8894;3.9177,-.739,-1.4254;3.1027,-.6386,-1.927;4.0681,.1507,-1.0465;-1.3776,1.2888,1.5382;-2.0145,1.8404,1.0225;-.7314,.9718,.8637;.5179,-2.3418,.0591;1.4662,-2.4188,.3247;-.0367,-2.6333,.824;-2.9841,-1.1071,.9493;-2.5003,-.3175,1.2391;-2.7342,-1.2152,.0038;2.2083,.688,1.8333;1.618,.5809,1.0567;1.8384,1.4528,2.3137;-1.096,-2.8573,2.1456;-1.8935,-2.4169,1.801;-.7455,-2.2293,2.7973;3.9329,1.7512,-.2036;3.1982,2.1397,-.6903;3.5226,1.454,.6254;-4.8542,.4678,-.6323;-4.5407,-.0706,.1107;.3804,-.6802,-.1845;-4.5005,-.0114,-1.3897; 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0.7595 0.7153 0.7296 0.7684 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 26 33 29 30 29 31 29 46 31 38 32 33 32 34 32 39 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.024858935 -1467.643201628722 -5.06304 4.58220 -0.48084 -9.47113 10.03485 0.56372 18.30504 -17.94195 0.36309 0.82512 2.09729 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.4599,.8998,-1.5275;1.0785,.0415,-2.4616;1.1284,2.1223,-1.4788;-.8686,1.1488,-2.0077;.4214,.3115,-.2053;-3.7244,1.898,-.4049;3.4861,-1.7284,-.0477;-.4655,-2.7469,-2.4506;.0697,-2.0856,-2.8986;.5955,2.5809,3.1714;-.153,2.3736,2.5845;-.073,-2.7827,-1.5538;.4132,2.0666,3.9618;-2.9982,2.5293,-.2311;-2.3923,2.4255,-.972;3.1135,-2.1584,.7557;3.0806,-1.4497,1.4057;-.1047,-.5256,3.542;.7395,-.3907,3.0919;-.7219,.0265,3.0453;-2.5279,-1.1111,-1.748;-1.9179,-1.8136,-2.0667;-2.0254,-.2973,-1.8923;3.917,-.7401,-1.4269;3.101,-.6381,-1.9268;4.0681,.1483,-1.045;-1.3783,1.2893,1.5388;-2.0122,1.8446,1.0233;-.7322,.9707,.8647;.518,-2.3411,.0603;1.4664,-2.4192,.3249;-.0362,-2.6342,.8248;-2.9863,-1.1047,.948;-2.4943,-.3205,1.2396;-2.7337,-1.2163,.0036;2.2083,.6893,1.8344;1.6193,.5787,1.0573;1.8362,1.455,2.312;-1.0964,-2.8571,2.1456;-1.8934,-2.4166,1.8003;-.7468,-2.2299,2.7983;3.9329,1.7512,-.2056;3.1973,2.1395,-.6912;3.5236,1.4527,.6235;-4.8525,.4684,-.6308;-4.5418,-.0755,.109;.3811,-.6787,-.1826;-4.5043,-.0103,-1.3915; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2122.0746808484 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.676e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.064 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 307.7972096 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0.6621 0.6955 0.1117 0.7081 0.7242 0.7593 0.7155 0.7289 0.7690 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 26 33 29 30 29 31 29 46 31 38 32 33 32 34 32 39 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.024856010 -1467.643188353271 -5.06066 4.58012 -0.48054 -9.49534 10.04107 0.54573 18.30027 -17.94871 0.35156 0.80767 2.05294 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.4597,.9001,-1.5282;1.0784,.0418,-2.4624;1.1285,2.1226,-1.4795;-.8688,1.149,-2.0082;.4214,.3116,-.2059;-3.7242,1.8974,-.4027;3.4853,-1.7287,-.0476;-.4647,-2.7472,-2.4508;.0708,-2.0854,-2.8977;.596,2.58,3.171;-.1541,2.3745,2.5857;-.0738,-2.7824,-1.5532;.4136,2.0668,3.962;-2.9984,2.5298,-.2304;-2.3929,2.4252,-.9715;3.1135,-2.1581,.7566;3.0807,-1.4488,1.4059;-.105,-.5263,3.5411;.7396,-.3902,3.0922;-.7218,.0273,3.0456;-2.5285,-1.1118,-1.7499;-1.9166,-1.8145,-2.0647;-2.0257,-.2979,-1.8924;3.9166,-.7406,-1.4264;3.101,-.6391,-1.9271;4.0682,.1486,-1.0468;-1.377,1.2894,1.539;-2.0144,1.8416,1.0243;-.732,.9714,.8637;.5183,-2.341,.0609;1.4667,-2.4189,.3256;-.0362,-2.6343,.8251;-2.9844,-1.106,.9473;-2.4975,-.3183,1.2379;-2.7334,-1.2154,.0021;2.208,.6884,1.8341;1.6186,.5808,1.057;1.8375,1.4537,2.3135;-1.0963,-2.8577,2.1457;-1.8938,-2.4178,1.8007;-.7472,-2.2305,2.7986;3.9331,1.7505,-.2058;3.1979,2.139,-.6919;3.5235,1.4537,.6238;-4.8538,.4681,-.6308;-4.5384,-.0733,.1089;.3812,-.6785,-.183;-4.5044,-.0089,-1.3919; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2122.0099164020 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.676e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.052 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 307.7972096 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0.6956 0.1117 0.7082 0.7241 0.7594 0.7156 0.7289 0.7690 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 26 33 29 30 29 31 29 46 31 38 32 33 32 34 32 39 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.024854867 -1467.643198134779 -5.06319 4.58111 -0.48208 -9.48719 10.04452 0.55733 18.31296 -17.95446 0.35850 0.81947 2.08293 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.4591,.9004,-1.5287;1.0772,.042,-2.4633;1.1284,2.1226,-1.4802;-.8693,1.1501,-2.0082;.4212,.3118,-.2066;-3.7245,1.8975,-.4015;3.4847,-1.729,-.0475;-.4635,-2.7475,-2.45;.0722,-2.0858,-2.8969;.5959,2.5793,3.1709;-.1554,2.3746,2.5867;-.0729,-2.7825,-1.5522;.4139,2.0663,3.9623;-2.9988,2.5298,-.2288;-2.3936,2.4261,-.9701;3.1139,-2.1578,.7574;3.0806,-1.4478,1.406;-.1056,-.526,3.5417;.7389,-.3915,3.0921;-.7222,.0267,3.045;-2.5284,-1.1124,-1.7513;-1.9156,-1.8152,-2.064;-2.0257,-.2984,-1.8934;3.9162,-.7413,-1.4264;3.1007,-.6404,-1.9272;4.0678,.1484,-1.0482;-1.3771,1.2881,1.5389;-2.013,1.8424,1.0248;-.7297,.9735,.8643;.5183,-2.3408,.062;1.4666,-2.4177,.3275;-.0365,-2.6332,.8264;-2.9846,-1.1059,.9452;-2.4975,-.3187,1.2367;-2.7323,-1.2154,.0004;2.2083,.6886,1.8336;1.6182,.5822,1.0569;1.8381,1.453,2.3148;-1.0974,-2.8587,2.1464;-1.8941,-2.4183,1.8004;-.7471,-2.2307,2.7979;3.9333,1.7504,-.2067;3.1979,2.138,-.6931;3.524,1.454,.623;-4.8536,.4686,-.6302;-4.5368,-.0737,.1086;.3809,-.6782,-.1836;-4.5063,-.0079,-1.3923; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2121.9490949128 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.676e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.045 sec Total time needed 0.072 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 307.7972096 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0.6623 0.6956 0.1116 0.7083 0.7242 0.7593 0.7157 0.7285 0.7693 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 26 33 29 30 29 31 29 46 31 38 32 33 32 34 32 39 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.024853803 -1467.643197066924 -5.05477 4.57589 -0.47888 -9.48635 10.04800 0.56165 18.31733 -17.95805 0.35928 0.82089 2.08653 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 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Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2121.9001602616 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.676e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.062 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 307.7972096 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0.6624 0.6956 0.1114 0.7086 0.7241 0.7592 0.7159 0.7279 0.7697 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 26 33 29 30 29 31 29 46 31 38 32 33 32 34 32 39 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.024852484 -1467.643198092856 -5.05410 4.57151 -0.48260 -9.49596 10.05366 0.55770 18.31944 -17.96371 0.35573 0.81882 2.08128 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 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Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2121.9001602616 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.676e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.033 sec Total time needed 0.060 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 307.7972096 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