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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6947,-1.2833,1.067;.4514,-2.6225,.7707;-.437,-.5165,.7827;1.019,-1.1612,2.4321;1.7889,-.7447,.2283;2.6192,-1.1823,.4335;-2.0854,.9391,1.1435;-1.0482,-2.6068,-.8795;-2.4594,1.5348,.4854;-1.2449,2.327,-.0666;1.0747,-.8028,-2.3763;1.806,-1.0723,-2.9348;-2.7085,.944,-.254;1.4051,-.7865,-1.4478;-1.2931,-2.2985,-1.7589;-.461,-1.9572,-2.1236;1.6284,2.0413,.6758;1.4664,2.008,1.6458;1.816,1.1134,.4418;1.1001,1.5203,3.281;.9462,.5723,3.1569;1.8325,1.5843,3.8954;-.5486,1.4257,-2.7121;-1.3991,.9635,-2.5982;.1162,.7106,-2.7095;-.4298,2.7127,-.5456;.4414,2.452,-.0163;-.4165,2.2522,-1.4702;-2.7245,-.0811,-1.7546;-3.554,-.2706,-2.1968;-2.2401,-.9477,-1.6804; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1108.4323292844 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 1.995e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6947,-1.2833,1.067;.4514,-2.6225,.7707;-.437,-.5165,.7827;1.019,-1.1612,2.4321;1.7889,-.7447,.2283;2.6192,-1.1823,.4335;-2.0854,.9391,1.1435;-1.0482,-2.6068,-.8795;-2.4594,1.5348,.4854;-1.2449,2.327,-.0666;1.0747,-.8028,-2.3763;1.806,-1.0723,-2.9348;-2.7085,.944,-.254;1.4051,-.7865,-1.4478;-1.2931,-2.2985,-1.7589;-.461,-1.9572,-2.1236;1.6284,2.0413,.6758;1.4664,2.008,1.6458;1.816,1.1134,.4418;1.1001,1.5203,3.281;.9462,.5723,3.1569;1.8325,1.5843,3.8954;-.5486,1.4257,-2.7121;-1.3991,.9635,-2.5982;.1162,.7106,-2.7095;-.4298,2.7127,-.5456;.4414,2.452,-.0163;-.4165,2.2522,-1.4702;-2.7245,-.0811,-1.7546;-3.554,-.2706,-2.1968;-2.2401,-.9477,-1.6804; -1010.56604988 1108.43232928 -2118.99837916 -3609.77034923 1490.77197007 -2014.97295737 1004.40690749 2.00613212 60.999832722809 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-11.1640 -10.9291 -10.6964 -10.4885 -10.4637 -10.4187 -10.3844 -10.2819 -10.2545 2.2235 3.1685 3.2157 3.9378 4.3350 4.6400 5.0780 5.9047 6.3881 6.9082 7.3028 7.5737 7.6378 8.1095 8.5175 8.6944 8.8379 9.2161 9.5821 9.8077 10.3071 10.8987 12.1772 13.4430 14.1785 15.3876 20.3271 20.8075 22.2223 22.9028 23.0525 23.3050 23.5032 23.7555 24.0184 24.0853 24.2803 24.7412 25.3687 25.6390 25.7225 26.0916 26.2752 26.4000 26.7130 26.8800 27.2885 27.5895 28.1475 28.2594 28.8278 28.8411 29.4960 29.8012 30.4140 30.7182 30.9830 31.1168 31.3848 31.6492 31.8308 32.0380 32.2512 32.4777 32.8219 33.0348 33.1795 33.4320 33.7334 33.9276 34.3293 34.6372 35.2120 35.4784 35.9055 36.3128 36.5238 36.9989 37.4357 37.8172 38.0070 38.2650 38.6162 39.3875 40.3932 40.9203 41.0641 41.6685 45.5113 46.2536 46.3747 46.6632 46.8486 46.9829 47.3493 47.6366 47.6825 47.7607 47.8777 47.9115 47.9522 48.0144 48.1015 48.2067 48.2191 48.3442 48.3955 48.4732 48.5744 48.7013 48.8917 49.1787 49.3873 49.5490 49.6605 50.0178 50.2218 50.5780 50.8990 51.5455 52.1024 52.8078 53.2496 53.4637 53.6001 54.1161 54.3329 54.6184 56.1856 57.4936 61.7856 66.3522 66.9048 67.0181 67.2948 67.8191 67.9178 68.1563 69.1401 69.3530 69.9880 71.2103 72.3243 72.5160 72.9022 73.6788 73.8022 74.0473 74.7702 74.9430 75.3734 77.9840 79.1196 84.0189 88.5269 89.1350 89.3583 270.6487 687.0950 689.1995 691.2172 691.9617 693.5942 694.4082 695.0912 695.7460 698.0838 890.9380 891.8126 900.0624 -0.0000000 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.718622 -0.387960 -0.410248 -0.401780 -0.769664 0.441814 0.450141 0.460614 -0.864255 0.486900 -0.881262 0.434558 0.462150 0.481195 -0.870605 0.449406 -0.902812 0.464707 0.465068 -0.854635 0.467138 0.427978 -0.891433 0.451140 0.458558 -0.895262 0.499198 0.490274 -0.886435 0.435518 0.471371 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2814 9.3880 9.4102 9.4018 8.7697 0.5582 0.5499 0.5394 8.8643 0.5131 8.8813 0.5654 0.5378 0.5188 8.8706 0.5506 8.9028 0.5353 0.5349 8.8546 0.5329 0.5720 8.8914 0.5489 0.5414 8.8953 0.5008 0.5097 8.8864 0.5645 0.5286 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7186 -0.3880 -0.4102 -0.4018 -0.7697 0.4418 0.4501 0.4606 -0.8643 0.4869 -0.8813 0.4346 0.4622 0.4812 -0.8706 0.4494 -0.9028 0.4647 0.4651 -0.8546 0.4671 0.4280 -0.8914 0.4511 0.4586 -0.8953 0.4992 0.4903 -0.8864 0.4355 0.4714 3.6369 1.0232 0.9913 1.0152 1.8727 0.7830 0.7936 0.7901 1.7075 0.7930 1.6834 0.7942 0.8059 0.7878 1.6909 0.8124 1.6734 0.8093 0.8019 1.6827 0.7937 0.7981 1.6777 0.8153 0.8096 1.6822 0.7752 0.7866 1.6816 0.7924 0.8051 3.6369 1.0232 0.9913 1.0152 1.8727 0.7830 0.7936 0.7901 1.7075 0.7930 1.6834 0.7942 0.8059 0.7878 1.6909 0.8124 1.6734 0.8093 0.8019 1.6827 0.7937 0.7981 1.6777 0.8153 0.8096 1.6822 0.7752 0.7866 1.6816 0.7924 0.8051 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 0.0000 0.9454 0.9041 0.8882 0.7913 0.7752 0.1505 0.1121 0.7598 0.7420 0.2262 0.6811 0.5641 0.7906 0.6296 0.1207 0.1219 0.7124 0.1846 0.6578 0.6839 0.2640 0.1515 0.6997 0.7986 0.6976 0.6877 0.2424 0.1163 0.5079 0.5434 0.7899 0.6154 0 1 0 2 0 3 0 4 4 5 4 13 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 24 12 28 14 15 14 30 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013715738 -1010.465455458408 -3.73487 4.62149 0.88661 11.84863 -12.24981 -0.40118 -12.21608 11.52255 -0.69353 1.19500 3.03744 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6939,-1.2827,1.068;.4503,-2.6212,.7708;-.4372,-.5149,.7842;1.0181,-1.1612,2.4333;1.7885,-.7435,.2298;2.619,-1.1817,.4344;-2.0886,.9362,1.1438;-1.0472,-2.6072,-.8796;-2.4596,1.5341,.4864;-1.2467,2.3272,-.0681;1.0754,-.8011,-2.3756;1.8051,-1.073,-2.935;-2.7092,.9453,-.2547;1.4056,-.7914,-1.4465;-1.2913,-2.298,-1.7591;-.4594,-1.9551,-2.1233;1.6276,2.041,.6751;1.468,2.0084,1.6462;1.8171,1.1133,.4418;1.1009,1.5201,3.2819;.9468,.5719,3.1579;1.8376,1.5833,3.8924;-.5482,1.4265,-2.7126;-1.3993,.9643,-2.5992;.1164,.7114,-2.7102;-.4303,2.7122,-.5454;.4402,2.4498,-.0158;-.4174,2.254,-1.4711;-2.7244,-.0819,-1.7548;-3.5546,-.2691,-2.1974;-2.241,-.9495,-1.6832; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1108.4438752258 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 1.995e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.041 sec Total time needed 0.062 sec 0 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6939,-1.2827,1.068;.4503,-2.6212,.7708;-.4372,-.5149,.7842;1.0181,-1.1612,2.4333;1.7885,-.7435,.2298;2.619,-1.1817,.4344;-2.0886,.9362,1.1438;-1.0472,-2.6072,-.8796;-2.4596,1.5341,.4864;-1.2467,2.3272,-.0681;1.0754,-.8011,-2.3756;1.8051,-1.073,-2.935;-2.7092,.9453,-.2547;1.4056,-.7914,-1.4465;-1.2913,-2.298,-1.7591;-.4594,-1.9551,-2.1233;1.6276,2.041,.6751;1.468,2.0084,1.6462;1.8171,1.1133,.4418;1.1009,1.5201,3.2819;.9468,.5719,3.1579;1.8376,1.5833,3.8924;-.5482,1.4265,-2.7126;-1.3993,.9643,-2.5992;.1164,.7114,-2.7102;-.4303,2.7122,-.5454;.4402,2.4498,-.0158;-.4174,2.254,-1.4711;-2.7244,-.0819,-1.7548;-3.5546,-.2691,-2.1974;-2.241,-.9495,-1.6832; -1010.56606786 1108.44387523 -2119.00994309 -3609.80691800 1490.79697491 -2014.96728971 1004.40122184 2.00613783 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6936,-1.2826,1.0694;.45,-2.6209,.772;-.4374,-.5147,.7856;1.0178,-1.1612,2.4347;1.7884,-.7437,.231;2.619,-1.182,.4355;-2.0924,.9369,1.1441;-1.0477,-2.607,-.8803;-2.4616,1.5341,.4852;-1.2456,2.3248,-.0669;1.075,-.8019,-2.3745;1.8047,-1.0741,-2.9339;-2.7099,.9444,-.2555;1.4066,-.7865,-1.4459;-1.2906,-2.2974,-1.76;-.4588,-1.9533,-2.1231;1.627,2.0408,.6748;1.4659,2.0082,1.6459;1.816,1.1128,.4416;1.1035,1.5202,3.2828;.9474,.5722,3.1585;1.844,1.581,3.8896;-.5482,1.427,-2.7136;-1.3992,.9645,-2.6002;.1169,.7123,-2.7099;-.4307,2.7113,-.5451;.4413,2.4498,-.0169;-.418,2.2541,-1.4712;-2.7249,-.0822,-1.7566;-3.5553,-.27,-2.1987;-2.2408,-.9494,-1.6839; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1108.3493949393 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 1.998e-02 Time for diagonalization 0.020 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 0.054 sec 0 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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0.7878 1.6906 0.8124 1.6733 0.8094 0.8018 1.6833 0.7937 0.7983 1.6778 0.8154 0.8096 1.6819 0.7749 0.7866 1.6813 0.7925 0.8050 -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 -0.0000 0.9461 0.9045 0.8880 0.7907 0.7753 0.1506 0.1124 0.7600 0.7421 0.2260 0.6813 0.5642 0.7906 0.6296 0.1002 0.1205 0.1218 0.7118 0.1847 0.6577 0.6835 0.2643 0.1517 0.6996 0.7988 0.6978 0.6879 0.2421 0.1162 0.5073 0.5436 0.7900 0.6152 0 1 0 2 0 3 0 4 4 5 4 13 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 10 24 12 28 14 15 14 30 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013712458 -1010.465457959602 -3.72606 4.61520 0.88914 11.83621 -12.24368 -0.40747 -12.24360 11.54092 -0.70268 1.20431 3.06111 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6932,-1.2823,1.071;.4501,-2.6207,.7741;-.4378,-.5147,.7871;1.0177,-1.1605,2.4362;1.7881,-.7434,.2324;2.6187,-1.1815,.4369;-2.095,.9378,1.1437;-1.0486,-2.6064,-.8818;-2.4641,1.5336,.4833;-1.247,2.3244,-.0674;1.0751,-.8009,-2.3731;1.8044,-1.075,-2.9321;-2.7112,.9424,-.2565;1.4058,-.7868,-1.4443;-1.2898,-2.2958,-1.7615;-.4571,-1.951,-2.1224;1.6263,2.0406,.6747;1.4654,2.0082,1.6455;1.8145,1.1123,.4419;1.1082,1.5205,3.2832;.949,.573,3.1591;1.8512,1.5783,3.8864;-.5488,1.4279,-2.7148;-1.3994,.9651,-2.6017;.1164,.7134,-2.7113;-.4313,2.7101,-.5447;.44,2.4483,-.0146;-.4169,2.2522,-1.4702;-2.7253,-.082,-1.759;-3.5554,-.2712,-2.2008;-2.2401,-.9486,-1.6848; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1108.2888488260 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 1.997e-02 Time for diagonalization 0.020 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 0.054 sec 0 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6932,-1.2823,1.071;.4501,-2.6207,.7741;-.4378,-.5147,.7871;1.0177,-1.1605,2.4362;1.7881,-.7434,.2324;2.6187,-1.1815,.4369;-2.095,.9378,1.1437;-1.0486,-2.6064,-.8818;-2.4641,1.5336,.4833;-1.247,2.3244,-.0674;1.0751,-.8009,-2.3731;1.8044,-1.075,-2.9321;-2.7112,.9424,-.2565;1.4058,-.7868,-1.4443;-1.2898,-2.2958,-1.7615;-.4571,-1.951,-2.1224;1.6263,2.0406,.6747;1.4654,2.0082,1.6455;1.8145,1.1123,.4419;1.1082,1.5205,3.2832;.949,.573,3.1591;1.8512,1.5783,3.8864;-.5488,1.4279,-2.7148;-1.3994,.9651,-2.6017;.1164,.7134,-2.7113;-.4313,2.7101,-.5447;.44,2.4483,-.0146;-.4169,2.2522,-1.4702;-2.7253,-.082,-1.759;-3.5554,-.2712,-2.2008;-2.2401,-.9486,-1.6848; -1010.56602794 1108.28884883 -2118.85487677 -3609.48382210 1490.62894533 -2014.96832074 1004.40229280 2.00613672 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-11.7127 -11.2727 -11.1647 -10.9307 -10.6926 -10.4878 -10.4648 -10.4181 -10.3838 -10.2820 -10.2556 2.2214 3.1647 3.2145 3.9340 4.3312 4.6353 5.0758 5.9021 6.3854 6.9107 7.3051 7.5679 7.6418 8.1054 8.5075 8.6899 8.8299 9.2163 9.5820 9.8076 10.3177 10.8944 12.1670 13.4434 14.1817 15.3906 20.3293 20.8109 22.2280 22.9052 23.0519 23.3030 23.5022 23.7530 24.0078 24.0849 24.2613 24.7357 25.3691 25.6365 25.7141 26.0975 26.2767 26.3952 26.7174 26.8805 27.2885 27.5915 28.1410 28.2604 28.8294 28.8440 29.4941 29.7980 30.4145 30.7133 30.9883 31.1226 31.3787 31.6481 31.8298 32.0241 32.2415 32.4722 32.8186 33.0329 33.1754 33.4300 33.7383 33.9237 34.3191 34.6408 35.2133 35.4785 35.9109 36.3067 36.5234 36.9980 37.4317 37.8137 38.0076 38.2701 38.6090 39.3846 40.3960 40.9149 41.0547 41.6724 45.5112 46.2579 46.3764 46.6644 46.8520 46.9850 47.3497 47.6354 47.6840 47.7598 47.8780 47.9123 47.9522 48.0163 48.1013 48.2055 48.2196 48.3428 48.3942 48.4735 48.5725 48.7028 48.8903 49.1831 49.3902 49.5532 49.6599 50.0260 50.2160 50.5700 50.8932 51.5520 52.1055 52.8053 53.2432 53.4664 53.6038 54.1200 54.3331 54.6180 56.1909 57.4923 61.7666 66.3653 66.8951 67.0267 67.3064 67.8055 67.8934 68.1522 69.1312 69.3487 69.9911 71.2025 72.3157 72.5196 72.9099 73.6707 73.7818 74.0306 74.7469 74.9222 75.3780 77.9790 79.1621 84.0061 88.5301 89.1392 89.3657 270.6495 687.0902 689.1946 691.2146 691.9728 693.5844 694.3998 695.0963 695.7495 698.0962 890.9421 891.8169 900.0685 0.0000000 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.718421 -0.387413 -0.410094 -0.401889 -0.769977 0.441728 0.450025 0.460455 -0.864141 0.486936 -0.881226 0.434650 0.462013 0.481169 -0.870826 0.449598 -0.902832 0.464649 0.465250 -0.854152 0.467154 0.427746 -0.891133 0.451051 0.458502 -0.895452 0.499350 0.490192 -0.886515 0.435429 0.471333 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2816 9.3874 9.4101 9.4019 8.7700 0.5583 0.5500 0.5395 8.8641 0.5131 8.8812 0.5653 0.5380 0.5188 8.8708 0.5504 8.9028 0.5354 0.5347 8.8542 0.5328 0.5723 8.8911 0.5489 0.5415 8.8955 0.5007 0.5098 8.8865 0.5646 0.5287 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7184 -0.3874 -0.4101 -0.4019 -0.7700 0.4417 0.4500 0.4605 -0.8641 0.4869 -0.8812 0.4347 0.4620 0.4812 -0.8708 0.4496 -0.9028 0.4646 0.4653 -0.8542 0.4672 0.4277 -0.8911 0.4511 0.4585 -0.8955 0.4993 0.4902 -0.8865 0.4354 0.4713 3.6372 1.0239 0.9914 1.0151 1.8724 0.7831 0.7936 0.7901 1.7074 0.7930 1.6836 0.7941 0.8060 0.7878 1.6906 0.8125 1.6735 0.8094 0.8018 1.6834 0.7937 0.7983 1.6780 0.8154 0.8095 1.6819 0.7748 0.7868 1.6813 0.7925 0.8050 3.6372 1.0239 0.9914 1.0151 1.8724 0.7831 0.7936 0.7901 1.7074 0.7930 1.6836 0.7941 0.8060 0.7878 1.6906 0.8125 1.6735 0.8094 0.8018 1.6834 0.7937 0.7983 1.6780 0.8154 0.8095 1.6819 0.7748 0.7868 1.6813 0.7925 0.8050 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 -0.0000 0.9465 0.9046 0.8879 0.7903 0.7753 0.1507 0.1126 0.7602 0.7424 0.2258 0.6813 0.5645 0.7905 0.6295 0.1006 0.1201 0.1219 0.7114 0.1848 0.6576 0.6833 0.2647 0.1518 0.6996 0.7988 0.6978 0.6882 0.2421 0.1161 0.5068 0.5438 0.7899 0.6151 0 1 0 2 0 3 0 4 4 5 4 13 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 10 24 12 28 14 15 14 30 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013712529 -1010.465458132499 -3.72473 4.61418 0.88945 11.82887 -12.24234 -0.41346 -12.25544 11.55416 -0.70128 1.20576 3.06480 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6932,-1.2823,1.071;.4501,-2.6207,.7741;-.4378,-.5147,.7871;1.0177,-1.1605,2.4362;1.7881,-.7434,.2324;2.6187,-1.1815,.4369;-2.095,.9378,1.1437;-1.0486,-2.6064,-.8818;-2.4641,1.5336,.4833;-1.247,2.3244,-.0674;1.0751,-.8009,-2.3731;1.8044,-1.075,-2.9321;-2.7112,.9424,-.2565;1.4058,-.7868,-1.4443;-1.2898,-2.2958,-1.7615;-.4571,-1.951,-2.1224;1.6263,2.0406,.6747;1.4654,2.0082,1.6455;1.8145,1.1123,.4419;1.1082,1.5205,3.2832;.949,.573,3.1591;1.8512,1.5783,3.8864;-.5488,1.4279,-2.7148;-1.3994,.9651,-2.6017;.1164,.7134,-2.7113;-.4313,2.7101,-.5447;.44,2.4483,-.0146;-.4169,2.2522,-1.4702;-2.7253,-.082,-1.759;-3.5554,-.2712,-2.2008;-2.2401,-.9486,-1.6848; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1108.2888488260 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 1.997e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.101 sec Total time needed 0.122 sec 0 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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