Orca 5.0.3 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.145,-1.9378,.2638;-1.6979,-.8166,.9223;-1.378,-3.0858,1.0069;-1.7748,-2.066,-.995;.2943,-1.6929,.0942;.7242,-2.5087,-.1749;.067,1.9443,1.2302;3.3346,1.7402,-.23;-1.8783,-.481,-2.3474;-.1146,.9533,2.6814;.7482,.4881,2.6567;3.2175,1.4931,-2.0999;2.9565,2.3665,-2.3995;-.7389,.2956,2.356;2.3694,1.0051,-2.0251;3.1553,1.9141,.7103;2.296,2.3565,.7061;.1825,2.4032,.3666;.4132,1.7023,-.2717;-1.6704,.4003,-2.6796;-2.0505,.9989,-2.0032;-2.4737,1.8537,-.4538;-1.6254,2.25,-.1785;-2.5393,1.0641,.0925;.7965,.4197,-1.5745;-.0268,.4447,-2.1167;.6978,-.3782,-1.0147;2.2101,-.3727,2.0631;1.705,-.8665,1.4049;2.6454,.3555,1.5784; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1063.1098341239 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 2.116e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.041 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 4 211.8008096 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5.5286 6.5396 6.9130 7.3877 8.0216 8.6496 9.0801 9.4727 9.8412 10.6569 10.8260 11.1539 11.4421 11.5480 11.9591 12.0659 12.3127 12.3622 12.5396 12.6712 14.0736 15.6523 16.4849 17.2690 18.3874 24.9788 25.8693 26.1212 26.6075 26.7505 26.9446 27.2951 27.3487 28.1083 28.5494 28.6471 28.9490 29.1776 29.3791 29.6349 29.8483 30.2228 30.4752 30.7830 31.0156 31.2683 31.3277 31.5718 32.0641 32.4622 33.0876 33.1984 33.5242 33.8507 33.9848 34.1528 34.2648 34.8177 35.1141 35.2437 35.4154 35.6542 35.7203 36.1119 36.3737 36.6313 36.8360 37.1895 37.4876 37.9434 38.5006 38.6781 38.7763 39.9219 39.9949 40.9109 41.0237 41.1209 42.0558 42.2447 42.6918 43.5155 44.5400 44.7435 45.4116 46.2183 48.6207 49.5054 49.8127 50.2985 50.9740 51.1986 51.2870 51.3036 51.4913 51.5421 51.7476 51.7607 51.8292 51.9041 51.9136 51.9788 52.0150 52.1150 52.2204 52.2900 52.3757 52.4092 52.4571 52.5686 52.6578 52.8233 53.0470 53.1570 53.2859 53.4030 54.1032 54.2495 55.0178 55.9192 56.2138 56.8618 57.3055 57.4629 57.8298 58.0958 58.2886 59.5896 60.4139 65.4770 69.1935 69.6439 69.9596 70.4290 70.8036 71.3979 71.6783 71.7809 72.6670 73.6035 74.2111 74.9620 76.0524 76.3659 76.7772 77.1859 77.3326 77.4401 77.8860 78.2066 78.9633 87.4200 91.1713 92.3355 92.5019 274.1473 690.4961 693.0089 693.7293 696.0078 696.5737 697.1387 697.8273 698.9243 699.8410 893.3719 894.5169 902.2272 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.710814 -0.413924 -0.386235 -0.413287 -0.749008 0.428436 0.438214 0.432949 0.437917 -0.893079 0.440628 -0.867131 0.402822 0.435892 0.458412 -0.889287 0.419103 -0.915201 0.426396 -0.889842 0.442194 -0.880224 0.439060 0.430271 -0.936028 0.453088 0.467143 -0.894448 0.425980 0.438371 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.2892 9.4139 9.3862 9.4133 8.7490 0.5716 0.5618 0.5671 0.5621 8.8931 0.5594 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AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1441,-1.9378,.2644;-1.6945,-.8141,.9215;-1.3808,-3.0844,1.0076;-1.7744,-2.0654,-.9936;.2957,-1.6954,.0935;.7245,-2.5108,-.1753;.0628,1.9429,1.2295;3.3338,1.7386,-.2268;-1.8774,-.4799,-2.349;-.1108,.9543,2.6813;.7511,.4875,2.6569;3.2153,1.4911,-2.0969;2.9559,2.3638,-2.3977;-.7358,.2967,2.3575;2.367,1.0035,-2.0235;3.1512,1.9166,.7123;2.29,2.3552,.7037;.1851,2.4025,.3675;.4133,1.7014,-.2711;-1.6688,.4013,-2.6813;-2.0483,.9995,-2.0043;-2.4731,1.8524,-.4547;-1.6253,2.2497,-.179;-2.5372,1.0628,.0922;.7957,.4207,-1.5744;-.0275,.4486,-2.1168;.6946,-.3777,-1.0154;2.2121,-.372,2.061;1.7049,-.8655,1.404;2.6451,.3568,1.5757; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1063.3875858177 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 2.114e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.094 sec Total time needed 0.104 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 4 211.8008096 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211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1425,-1.9375,.2653;-1.6843,-.8072,.9208;-1.3883,-3.0804,1.0092;-1.7744,-2.0622,-.9906;.2986,-1.7018,.0922;.7252,-2.5167,-.1767;.0719,1.9416,1.2321;3.3298,1.7395,-.221;-1.8741,-.4759,-2.3559;-.1045,.9565,2.6816;.7588,.4923,2.6557;3.2099,1.4834,-2.0914;2.9555,2.3563,-2.3919;-.7271,.2956,2.3609;2.3598,.9993,-2.0168;3.141,1.9198,.7169;2.277,2.3528,.7023;.1822,2.4003,.3685;.4136,1.701,-.2703;-1.6648,.4061,-2.6857;-2.0464,1.0013,-2.0074;-2.4744,1.8479,-.4566;-1.629,2.25,-.1814;-2.5309,1.0575,.0903;.7915,.4235,-1.5719;-.0289,.4508,-2.119;.6899,-.3774,-1.0162;2.2148,-.3717,2.0554;1.7068,-.8634,1.3973;2.6433,.3617,1.5731; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1064.1226099970 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 2.110e-02 Time for diagonalization 0.023 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.084 sec Total time needed 0.108 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 4 211.8008096 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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 0.0000 -0.0000 0.0000 0.0000 0.8440 0.9880 0.8929 0.8428 0.7836 0.1370 0.1694 0.6660 0.1292 0.7086 0.7504 0.6799 0.7511 0.1554 0.8173 0.6744 0.1346 0.7443 0.1392 0.6958 0.1321 0.1345 0.6841 0.1760 0.1473 0.6996 0.7660 0.6477 0.6579 0.7452 0.6937 0 1 0 2 0 3 0 4 4 5 4 26 6 9 6 17 7 11 7 15 8 19 9 10 9 13 10 27 11 12 11 14 14 24 15 16 15 29 17 18 17 22 18 24 19 20 19 25 20 21 21 22 21 23 24 25 24 26 27 28 27 29 -0.013361826 -1009.957718326940 14.28640 -14.12608 0.16032 19.24386 -19.52329 -0.27943 -3.86164 2.83051 -1.03113 1.08029 2.74587 Orca 5.0.3 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1425,-1.9373,.2649;-1.6816,-.8066,.9221;-1.3891,-3.0801,1.0087;-1.7751,-2.0602,-.991;.2987,-1.7031,.0921;.7253,-2.5183,-.1777;.0684,1.9422,1.2323;3.3267,1.7407,-.2209;-1.8743,-.475,-2.3579;-.102,.9573,2.683;.7606,.4917,2.6559;3.2098,1.4813,-2.0906;2.9563,2.3549,-2.3913;-.7258,.2976,2.3616;2.3588,.9984,-2.0149;3.139,1.9202,.7171;2.2756,2.3548,.7036;.1846,2.4007,.3691;.4096,1.6995,-.2703;-1.6643,.4072,-2.6867;-2.0469,1.002,-2.0083;-2.4736,1.8479,-.4573;-1.6283,2.2495,-.181;-2.5303,1.0567,.0885;.7909,.4227,-1.5708;-.0296,.4494,-2.1179;.6911,-.3787,-1.0158;2.2155,-.3717,2.0541;1.7085,-.8635,1.3955;2.6438,.3627,1.5726; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1064.1920953677 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 2.112e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.027 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1425,-1.9373,.2649;-1.6816,-.8066,.9221;-1.3891,-3.0801,1.0087;-1.7751,-2.0602,-.991;.2987,-1.7031,.0921;.7253,-2.5183,-.1777;.0684,1.9422,1.2323;3.3267,1.7407,-.2209;-1.8743,-.475,-2.3579;-.102,.9573,2.683;.7606,.4917,2.6559;3.2098,1.4813,-2.0906;2.9563,2.3549,-2.3913;-.7258,.2976,2.3616;2.3588,.9984,-2.0149;3.139,1.9202,.7171;2.2756,2.3548,.7036;.1846,2.4007,.3691;.4096,1.6995,-.2703;-1.6643,.4072,-2.6867;-2.0469,1.002,-2.0083;-2.4736,1.8479,-.4573;-1.6283,2.2495,-.181;-2.5303,1.0567,.0885;.7909,.4227,-1.5708;-.0296,.4494,-2.1179;.6911,-.3787,-1.0158;2.2155,-.3717,2.0541;1.7085,-.8635,1.3955;2.6438,.3627,1.5726; -1010.05479531 1064.19209537 -2074.24689068 -3537.16023668 1462.91334600 -2014.06991775 1004.01512244 2.00601552 61.000165523384 61.000165523384 122.000331046768 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5.5445 6.5655 6.9221 7.4001 8.0447 8.6594 9.0972 9.4940 9.8571 10.6596 10.8218 11.1909 11.4584 11.5708 11.9646 12.1025 12.3004 12.3692 12.5631 12.7069 14.1042 15.6368 16.4926 17.2881 18.4060 24.9586 25.8566 26.1210 26.5860 26.7587 26.9463 27.2782 27.3435 28.1142 28.5406 28.6584 28.9553 29.1742 29.3888 29.6428 29.8515 30.2124 30.4739 30.7923 31.0288 31.2827 31.3479 31.5803 32.0741 32.4852 33.0915 33.2556 33.5541 33.8970 34.0020 34.1792 34.2476 34.8383 35.1206 35.2827 35.4649 35.6646 35.6966 36.1114 36.4108 36.6442 36.8690 37.1857 37.4962 37.9946 38.4981 38.6872 38.7864 39.9205 40.0012 40.9411 41.0401 41.1609 42.0801 42.2653 42.6784 43.5319 44.6102 44.7557 45.3697 46.1982 48.6114 49.5237 49.8399 50.3002 50.9903 51.1831 51.2687 51.2986 51.4909 51.5534 51.7418 51.7634 51.8268 51.8928 51.9267 51.9761 52.0262 52.1207 52.2433 52.2987 52.3818 52.4271 52.4772 52.5687 52.6720 52.8386 53.0827 53.1624 53.2916 53.4083 54.0943 54.2476 54.9991 55.9286 56.2067 56.8400 57.3264 57.4512 57.8370 58.0981 58.3251 59.5996 60.4496 65.4729 69.1861 69.6083 70.0179 70.4368 70.8317 71.4885 71.6394 71.7810 72.7419 73.6810 74.2775 74.9733 76.1243 76.3396 76.8066 77.2481 77.3124 77.5763 77.9122 78.3006 78.9911 87.3940 91.1906 92.3549 92.5297 274.1534 690.5120 693.0397 693.7833 696.0279 696.6130 697.1553 697.8625 698.9726 699.9037 893.3632 894.5608 902.2557 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.710144 -0.415365 -0.384636 -0.412295 -0.749500 0.428358 0.438549 0.432621 0.437606 -0.893021 0.440588 -0.867965 0.402623 0.435840 0.458671 -0.890149 0.419776 -0.915726 0.426829 -0.889078 0.442540 -0.880140 0.438840 0.430806 -0.936363 0.453564 0.467710 -0.895279 0.425774 0.438677 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.2899 9.4154 9.3846 9.4123 8.7495 0.5716 0.5615 0.5674 0.5624 8.8930 0.5594 8.8680 0.5974 0.5642 0.5413 8.8901 0.5802 8.9157 0.5732 8.8891 0.5575 8.8801 0.5612 0.5692 8.9364 0.5464 0.5323 8.8953 0.5742 0.5613 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7101 -0.4154 -0.3846 -0.4123 -0.7495 0.4284 0.4385 0.4326 0.4376 -0.8930 0.4406 -0.8680 0.4026 0.4358 0.4587 -0.8901 0.4198 -0.9157 0.4268 -0.8891 0.4425 -0.8801 0.4388 0.4308 -0.9364 0.4536 0.4677 -0.8953 0.4258 0.4387 3.6445 0.9934 1.0214 0.9913 1.8838 0.7917 0.8394 0.8366 0.8152 1.6495 0.8332 1.6504 0.8170 0.8165 0.8113 1.6372 0.8389 1.6386 0.8436 1.6588 0.8301 1.6561 0.8321 0.8161 1.6463 0.8248 0.8039 1.6366 0.8299 0.8332 3.6445 0.9934 1.0214 0.9913 1.8838 0.7917 0.8394 0.8366 0.8152 1.6495 0.8332 1.6504 0.8170 0.8165 0.8113 1.6372 0.8389 1.6386 0.8436 1.6588 0.8301 1.6561 0.8321 0.8161 1.6463 0.8248 0.8039 1.6366 0.8299 0.8332 -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 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8438 0.9880 0.8928 0.8431 0.7837 0.1370 0.1695 0.6660 0.1294 0.7085 0.7504 0.6797 0.7512 0.1556 0.8174 0.6742 0.1346 0.7438 0.1394 0.6957 0.1322 0.1346 0.6842 0.1762 0.1472 0.6998 0.7660 0.6474 0.6578 0.7453 0.6933 0 1 0 2 0 3 0 4 4 5 4 26 6 9 6 17 7 11 7 15 8 19 9 10 9 13 10 27 11 12 11 14 14 24 15 16 15 29 17 18 17 22 18 24 19 20 19 25 20 21 21 22 21 23 24 25 24 26 27 28 27 29 -0.013363501 -1009.957727843520 14.27501 -14.12647 0.14854 19.23756 -19.51791 -0.28035 -3.86362 2.82841 -1.03521 1.08274 2.75210 Orca 5.0.3 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1423,-1.9358,.2627;-1.6758,-.8042,.9226;-1.3911,-3.0787,1.0067;-1.7764,-2.0548,-.9936;.2991,-1.7065,.0905;.7245,-2.5234,-.181;.0653,1.9436,1.2337;3.3209,1.7389,-.2195;-1.8778,-.4742,-2.3594;-.0975,.9584,2.6863;.7633,.4892,2.6559;3.2104,1.4786,-2.0875;2.9578,2.3523,-2.3925;-.7249,.302,2.3641;2.3582,.9967,-2.0125;3.1384,1.9249,.7178;2.2732,2.357,.706;.1828,2.4014,.3693;.4089,1.6989,-.2691;-1.6644,.4069,-2.6887;-2.045,1.0044,-2.011;-2.4739,1.8458,-.4587;-1.6302,2.2492,-.1808;-2.5302,1.054,.0861;.7904,.4198,-1.5686;-.0321,.4485,-2.1132;.6929,-.382,-1.0143;2.2186,-.3692,2.0526;1.7117,-.8638,1.3963;2.6451,.3652,1.5683; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1064.2104179597 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 2.115e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.030 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 4 211.8008096 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211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1413,-1.9351,.2621;-1.672,-.8016,.9212;-1.3937,-3.0773,1.0061;-1.7764,-2.0529,-.9939;.3005,-1.7094,.089;.724,-2.5268,-.1825;.0651,1.944,1.235;3.3213,1.7434,-.2193;-1.8769,-.473,-2.3621;-.096,.9592,2.6875;.7657,.4917,2.6562;3.2092,1.4758,-2.0853;2.9583,2.349,-2.392;-.7225,.3017,2.3661;2.3564,.9947,-2.012;3.1353,1.9243,.7184;2.2717,2.3592,.7057;.1825,2.4012,.3705;.4071,1.698,-.2676;-1.6638,.409,-2.6891;-2.0468,1.0044,-2.0111;-2.4744,1.8456,-.4588;-1.6302,2.2484,-.1812;-2.5298,1.0526,.0845;.789,.4197,-1.567;-.032,.4469,-2.1137;.6923,-.3832,-1.0139;2.2188,-.3693,2.0519;1.7133,-.8635,1.3942;2.6451,.3665,1.5695; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1064.4017169985 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 2.115e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.051 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 4 211.8008096 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211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1405,-1.9351,.2611;-1.6687,-.7999,.9191;-1.3962,-3.0765,1.0052;-1.7761,-2.0523,-.9946;.3016,-1.7123,.0873;.7233,-2.5299,-.1841;.0669,1.9446,1.2365;3.32,1.7422,-.2192;-1.8756,-.4719,-2.363;-.0951,.96,2.6888;.7673,.4938,2.657;3.209,1.4743,-2.085;2.956,2.346,-2.3925;-.7206,.3015,2.3682;2.3573,.9921,-2.0077;3.1351,1.9266,.7184;2.2705,2.3592,.7055;.1809,2.4009,.3714;.4054,1.6973,-.266;-1.6637,.4105,-2.6899;-2.0468,1.0049,-2.0113;-2.4753,1.8455,-.4592;-1.631,2.2477,-.1812;-2.5308,1.0522,.0836;.7883,.4198,-1.5661;-.0319,.4475,-2.1139;.691,-.3843,-1.0144;2.2194,-.3676,2.0515;1.7154,-.8627,1.3932;2.6448,.3689,1.5698; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1064.4219110406 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 2.115e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.030 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 4 211.8008096 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211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1401,-1.9351,.2596;-1.6654,-.7989,.9177;-1.398,-3.0761,1.0038;-1.7762,-2.051,-.9962;.3022,-1.7151,.0859;.7224,-2.5335,-.1859;.066,1.9449,1.2376;3.3201,1.7448,-.2193;-1.8763,-.4711,-2.3633;-.0937,.9607,2.6909;.7683,.4937,2.6578;3.2087,1.472,-2.0832;2.957,2.3432,-2.3936;-.72,.3029,2.3705;2.3564,.9907,-2.0077;3.1344,1.928,.7184;2.27,2.3609,.7054;.1789,2.4006,.3721;.4057,1.697,-.2644;-1.6634,.4108,-2.6906;-2.046,1.0061,-2.0123;-2.4763,1.8451,-.4599;-1.6327,2.2482,-.1807;-2.532,1.052,.0831;.7882,.4185,-1.5645;-.032,.4479,-2.1122;.6908,-.3864,-1.0143;2.2205,-.366,2.0513;1.717,-.862,1.3935;2.6455,.3704,1.5689; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1064.4189022598 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 2.115e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.043 sec Total time needed 0.054 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1401,-1.9351,.2596;-1.6654,-.7989,.9177;-1.398,-3.0761,1.0038;-1.7762,-2.051,-.9962;.3022,-1.7151,.0859;.7224,-2.5335,-.1859;.066,1.9449,1.2376;3.3201,1.7448,-.2193;-1.8763,-.4711,-2.3633;-.0937,.9607,2.6909;.7683,.4937,2.6578;3.2087,1.472,-2.0832;2.957,2.3432,-2.3936;-.72,.3029,2.3705;2.3564,.9907,-2.0077;3.1344,1.928,.7184;2.27,2.3609,.7054;.1789,2.4006,.3721;.4057,1.697,-.2644;-1.6634,.4108,-2.6906;-2.046,1.0061,-2.0123;-2.4763,1.8451,-.4599;-1.6327,2.2482,-.1807;-2.532,1.052,.0831;.7882,.4185,-1.5645;-.032,.4479,-2.1122;.6908,-.3864,-1.0143;2.2205,-.366,2.0513;1.717,-.862,1.3935;2.6455,.3704,1.5689; -1010.05484449 1064.41890226 -2074.47374675 -3537.63414819 1463.16040144 -2014.06618866 1004.01134417 2.00601935 61.000172527959 61.000172527959 122.000345055917 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5.5496 6.5669 6.9237 7.4005 8.0487 8.6517 9.1040 9.4842 9.8619 10.6613 10.8270 11.1948 11.4691 11.5723 11.9745 12.1102 12.2973 12.3869 12.5712 12.7031 14.1112 15.6510 16.4881 17.2807 18.4019 24.9622 25.8525 26.1161 26.5830 26.7585 26.9523 27.2819 27.3385 28.1071 28.5386 28.6537 28.9570 29.1813 29.3863 29.6432 29.8559 30.2116 30.4708 30.7858 31.0267 31.2842 31.3259 31.5853 32.0731 32.4910 33.0833 33.2696 33.5399 33.9093 34.0142 34.1795 34.2485 34.8410 35.1351 35.2728 35.4712 35.6796 35.7039 36.1243 36.4225 36.6531 36.8642 37.1779 37.4964 38.0159 38.5070 38.6827 38.7963 39.9170 40.0104 40.9561 41.0369 41.1675 42.0984 42.2739 42.6612 43.5321 44.6268 44.7384 45.3667 46.1743 48.6186 49.5274 49.8282 50.2777 50.9917 51.1842 51.2718 51.3012 51.5024 51.5568 51.7445 51.7608 51.8358 51.8929 51.9321 51.9818 52.0262 52.1265 52.2498 52.3004 52.3765 52.4302 52.4708 52.5614 52.6728 52.8409 53.0803 53.1615 53.2975 53.4156 54.0953 54.2603 55.0027 55.9334 56.1742 56.8409 57.3358 57.4476 57.8220 58.0921 58.3215 59.6124 60.4702 65.5073 69.1809 69.6087 70.0351 70.4331 70.8249 71.4869 71.6450 71.7599 72.7644 73.6758 74.3043 74.9876 76.1469 76.3653 76.8172 77.2721 77.3256 77.5746 77.9097 78.2928 78.9982 87.3871 91.1784 92.3450 92.5187 274.1482 690.5053 693.0429 693.7942 696.0378 696.6187 697.1709 697.8605 698.9916 699.9149 893.3576 894.5637 902.2546 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.710080 -0.415244 -0.385250 -0.413030 -0.748921 0.428220 0.438544 0.432819 0.437557 -0.892854 0.440725 -0.867895 0.402586 0.435445 0.458700 -0.890212 0.419785 -0.915670 0.426900 -0.889147 0.442555 -0.880368 0.438956 0.430990 -0.936685 0.453496 0.468293 -0.895041 0.425762 0.438903 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.2899 9.4152 9.3852 9.4130 8.7489 0.5718 0.5615 0.5672 0.5624 8.8929 0.5593 8.8679 0.5974 0.5646 0.5413 8.8902 0.5802 8.9157 0.5731 8.8891 0.5574 8.8804 0.5610 0.5690 8.9367 0.5465 0.5317 8.8950 0.5742 0.5611 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7101 -0.4152 -0.3852 -0.4130 -0.7489 0.4282 0.4385 0.4328 0.4376 -0.8929 0.4407 -0.8679 0.4026 0.4354 0.4587 -0.8902 0.4198 -0.9157 0.4269 -0.8891 0.4426 -0.8804 0.4390 0.4310 -0.9367 0.4535 0.4683 -0.8950 0.4258 0.4389 3.6446 0.9935 1.0206 0.9904 1.8838 0.7919 0.8393 0.8366 0.8153 1.6496 0.8331 1.6507 0.8170 0.8166 0.8113 1.6375 0.8389 1.6388 0.8434 1.6588 0.8300 1.6561 0.8320 0.8160 1.6459 0.8249 0.8034 1.6369 0.8295 0.8331 3.6446 0.9935 1.0206 0.9904 1.8838 0.7919 0.8393 0.8366 0.8153 1.6496 0.8331 1.6507 0.8170 0.8166 0.8113 1.6375 0.8389 1.6388 0.8434 1.6588 0.8300 1.6561 0.8320 0.8160 1.6459 0.8249 0.8034 1.6369 0.8295 0.8331 -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 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8442 0.9872 0.8915 0.8444 0.7839 0.1373 0.1694 0.6661 0.1302 0.7077 0.7503 0.6793 0.7520 0.1559 0.8174 0.6737 0.1352 0.7438 0.1404 0.6957 0.1321 0.1343 0.6840 0.1766 0.1473 0.6998 0.7657 0.6471 0.6571 0.7464 0.6922 0 1 0 2 0 3 0 4 4 5 4 26 6 9 6 17 7 11 7 15 8 19 9 10 9 13 10 27 11 12 11 14 14 24 15 16 15 29 17 18 17 22 18 24 19 20 19 25 20 21 21 22 21 23 24 25 24 26 27 28 27 29 -0.013363647 -1009.957726457095 14.25035 -14.10295 0.14740 19.18695 -19.47590 -0.28895 -3.82939 2.78847 -1.04091 1.09029 2.77129 Orca 5.0.3 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1401,-1.9351,.2596;-1.6654,-.7989,.9177;-1.398,-3.0761,1.0038;-1.7762,-2.051,-.9962;.3022,-1.7151,.0859;.7224,-2.5335,-.1859;.066,1.9449,1.2376;3.3201,1.7448,-.2193;-1.8763,-.4711,-2.3633;-.0937,.9607,2.6909;.7683,.4937,2.6578;3.2087,1.472,-2.0832;2.957,2.3432,-2.3936;-.72,.3029,2.3705;2.3564,.9907,-2.0077;3.1344,1.928,.7184;2.27,2.3609,.7054;.1789,2.4006,.3721;.4057,1.697,-.2644;-1.6634,.4108,-2.6906;-2.046,1.0061,-2.0123;-2.4763,1.8451,-.4599;-1.6327,2.2482,-.1807;-2.532,1.052,.0831;.7882,.4185,-1.5645;-.032,.4479,-2.1122;.6908,-.3864,-1.0143;2.2205,-.366,2.0513;1.717,-.862,1.3935;2.6455,.3704,1.5689; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1064.4189022598 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 2.115e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.031 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 4 211.8008096 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