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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5468,.4481,.5467;-.3883,-.0598,1.4619;.2449,1.7655,.2401;1.8269,.3224,1.0633;.4835,-.3397,-.7377;.779,-1.3103,-.673;-.3999,-.2304,-1.3099;-.4776,2.6864,-1.5009;-2.3541,.1656,.882;2.1225,-1.4539,2.0683;-1.5945,.0418,-2.0144;-2.2835,.0861,-1.3173;1.2673,-2.7478,-.4304;1.4878,-2.7675,.53;-1.4873,.9661,-2.3222;2.079,-2.9529,-.8993;-3.061,.4141,.2748;-3.1551,1.3631,.3839;-.9844,2.6943,-2.3206;-.3651,2.9532,-3.0057;1.812,-2.3617,2.1837;.9566,-2.258,2.6104; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 678.8361339523 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 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5468,.4481,.5467;-.3883,-.0598,1.4619;.2449,1.7655,.2401;1.8269,.3224,1.0633;.4835,-.3397,-.7377;.779,-1.3103,-.673;-.3999,-.2304,-1.3099;-.4776,2.6864,-1.5009;-2.3541,.1656,.882;2.1225,-1.4539,2.0683;-1.5945,.0418,-2.0144;-2.2835,.0861,-1.3173;1.2673,-2.7478,-.4304;1.4878,-2.7675,.53;-1.4873,.9661,-2.3222;2.079,-2.9529,-.8993;-3.061,.4141,.2748;-3.1551,1.3631,.3839;-.9844,2.6943,-2.3206;-.3651,2.9532,-3.0057;1.812,-2.3617,2.1837;.9566,-2.258,2.6104; -781.68972714 678.83613395 -1460.52586109 -2436.31320119 975.78734010 -1558.68730134 776.99757420 2.00603883 46.000101149170 46.000101149170 92.000202298340 -49.226823063605 -4.184174295777 -53.410997359382 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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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 0.0000 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 0.0000 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 0.0000 -681.8284 -681.8046 -681.7408 -531.2772 -530.9606 -530.9439 -530.9407 -530.7926 -530.6138 -192.4197 -35.8127 -34.5474 -34.4729 -31.6579 -31.1382 -31.0050 -30.8459 -30.6663 -30.3101 -17.8334 -17.7093 -16.9097 -16.8640 -16.6593 -16.6371 -16.4001 -16.0505 -15.4100 -15.1846 -13.7504 -13.4854 -13.1788 -13.0007 -12.7791 -12.7069 -12.5523 -12.3842 -12.1704 -11.9347 -11.6617 -11.3306 -10.8903 -10.7340 -10.6195 -10.5442 -10.2711 2.5758 2.9583 3.5797 3.9912 5.3604 5.6018 5.8150 6.0588 7.0890 7.7795 8.0464 8.4131 8.5710 8.7454 9.9985 10.4736 11.3618 12.9428 14.1231 14.8441 21.3780 22.2026 22.3919 22.8621 23.1776 23.7168 24.1638 24.8854 25.0677 25.4931 26.1028 26.1559 26.4447 26.7448 27.2189 27.6906 28.0307 28.5144 29.5212 29.7758 29.9573 30.5234 30.7962 30.9927 31.3894 31.4515 31.8742 32.1648 32.6796 33.3179 33.6025 33.8391 33.9986 34.1162 34.5758 34.9196 35.3785 36.0628 36.2329 36.5432 37.2395 37.6392 39.2950 40.3455 40.6999 40.9802 42.0200 44.9216 45.8251 46.1913 46.8261 47.1909 47.4797 47.6806 47.7056 47.7864 47.8226 47.9967 48.0273 48.1958 48.3791 48.3865 48.6358 48.7883 48.8416 48.8475 49.2665 49.4996 49.7004 51.6177 52.2744 52.6593 52.8268 53.3127 53.6945 56.2425 56.9381 59.9904 65.1871 65.5224 65.5816 67.0362 67.7592 68.1190 68.4963 69.3096 69.8791 72.4106 72.4250 72.8195 73.8865 74.0584 76.4221 80.0450 82.7992 88.5016 88.8933 89.1683 270.2815 687.4206 688.3828 689.8267 692.7609 694.7374 698.4642 890.3990 891.7210 899.6878 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.728195 -0.402657 -0.381159 -0.379303 -0.815643 0.511704 0.510794 0.452943 0.456836 0.460244 -0.890023 0.462593 -0.861505 0.464553 0.457976 0.435038 -0.837773 0.431188 -0.841371 0.432195 -0.835843 0.441017 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2718 9.4027 9.3812 9.3793 8.8156 0.4883 0.4892 0.5471 0.5432 0.5398 8.8900 0.5374 8.8615 0.5354 0.5420 0.5650 8.8378 0.5688 8.8414 0.5678 8.8358 0.5590 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7282 -0.4027 -0.3812 -0.3793 -0.8156 0.5117 0.5108 0.4529 0.4568 0.4602 -0.8900 0.4626 -0.8615 0.4646 0.4580 0.4350 -0.8378 0.4312 -0.8414 0.4322 -0.8358 0.4410 3.6265 1.0072 1.0304 1.0339 1.8104 0.7625 0.7582 0.7981 0.7966 0.7926 1.6938 0.8079 1.6947 0.8076 0.8123 0.7923 1.7005 0.7954 1.6901 0.7947 1.7182 0.7899 3.6265 1.0072 1.0304 1.0339 1.8104 0.7625 0.7582 0.7981 0.7966 0.7926 1.6938 0.8079 1.6947 0.8076 0.8123 0.7923 1.7005 0.7954 1.6901 0.7947 1.7182 0.7899 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 0.8987 0.9382 0.9388 0.7413 0.5391 0.4721 0.2166 0.2804 0.7391 0.7315 0.7319 0.6720 0.6772 0.1357 0.6491 0.7908 0.1574 0.1339 0.7955 0.7953 0.7846 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.008331111 -781.620809209239 -4.97843 5.38054 0.40211 -5.00368 5.23198 0.22829 -7.52107 7.04000 -0.48107 0.66726 1.69605 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5478,.4495,.5444;-.3876,-.0608,1.4587;.2431,1.767,.2382;1.8273,.3256,1.0629;.486,-.3381,-.74;.7824,-1.3085,-.6743;-.399,-.2298,-1.3113;-.4757,2.6879,-1.5;-2.3537,.1663,.8833;2.1155,-1.4507,2.0691;-1.5954,.0412,-2.0145;-2.284,.087,-1.3167;1.2664,-2.7474,-.4323;1.4813,-2.7674,.5295;-1.487,.9652,-2.3221;2.0803,-2.9553,-.8961;-3.061,.413,.2757;-3.1594,1.3611,.3879;-.9833,2.6963,-2.3195;-.363,2.9485,-3.0058;1.813,-2.3606,2.1806;.9614,-2.2655,2.6161; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 678.8005487913 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 1.999e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5478,.4495,.5444;-.3876,-.0608,1.4587;.2431,1.767,.2382;1.8273,.3256,1.0629;.486,-.3381,-.74;.7824,-1.3085,-.6743;-.399,-.2298,-1.3113;-.4757,2.6879,-1.5;-2.3537,.1663,.8833;2.1155,-1.4507,2.0691;-1.5954,.0412,-2.0145;-2.284,.087,-1.3167;1.2664,-2.7474,-.4323;1.4813,-2.7674,.5295;-1.487,.9652,-2.3221;2.0803,-2.9553,-.8961;-3.061,.413,.2757;-3.1594,1.3611,.3879;-.9833,2.6963,-2.3195;-.363,2.9485,-3.0058;1.813,-2.3606,2.1806;.9614,-2.2655,2.6161; -781.68976004 678.80054879 -1460.49030883 -2436.24703053 975.75672170 -1558.68562368 776.99586363 2.00604108 46.000098889865 46.000098889865 92.000197779729 -49.226597950012 -4.184128107746 -53.410726057758 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8237 -681.8062 -681.7400 -531.2793 -530.9502 -530.9458 -530.9438 -530.7887 -530.6189 -192.4214 -35.8076 -34.5453 -34.4677 -31.6560 -31.1405 -31.0021 -30.8435 -30.6702 -30.3115 -17.8316 -17.7057 -16.9003 -16.8632 -16.6557 -16.6450 -16.3970 -16.0451 -15.4052 -15.1811 -13.7514 -13.4871 -13.1740 -12.9983 -12.7783 -12.7092 -12.5521 -12.3824 -12.1683 -11.9347 -11.6606 -11.3304 -10.8911 -10.7298 -10.6194 -10.5445 -10.2718 2.5813 2.9606 3.5824 3.9897 5.3601 5.6086 5.8240 6.0557 7.0877 7.7846 8.0452 8.4118 8.5747 8.7406 9.9893 10.4727 11.3625 12.9294 14.1203 14.8394 21.3770 22.2078 22.3843 22.8675 23.1867 23.7115 24.1697 24.8906 25.0701 25.4955 26.1104 26.1597 26.4394 26.7515 27.2241 27.6992 28.0336 28.5097 29.5251 29.7827 29.9562 30.5231 30.8084 31.0007 31.3962 31.4481 31.8772 32.1633 32.6794 33.3183 33.6037 33.8441 34.0050 34.1053 34.5819 34.9112 35.3699 36.0588 36.2319 36.5437 37.2324 37.6305 39.2919 40.3389 40.6958 40.9780 42.0147 44.9197 45.8240 46.1725 46.8303 47.1950 47.4808 47.6855 47.7050 47.7790 47.8213 47.9928 48.0278 48.1895 48.3772 48.3930 48.6379 48.7836 48.8304 48.8496 49.2691 49.5010 49.6983 51.6182 52.2688 52.6543 52.8278 53.3181 53.6903 56.2421 56.9479 59.9969 65.2157 65.5367 65.5991 67.0154 67.7698 68.1038 68.4820 69.3029 69.8687 72.4250 72.4536 72.8201 73.8983 74.0476 76.4011 80.0032 82.7971 88.4819 88.8760 89.1670 270.2689 687.4287 688.3929 689.8318 692.7629 694.7335 698.4583 890.3912 891.7143 899.6768 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.728863 -0.403135 -0.381636 -0.379224 -0.815451 0.511793 0.510784 0.452958 0.456800 0.460516 -0.889740 0.462730 -0.861544 0.464726 0.457717 0.435103 -0.837836 0.431187 -0.841368 0.431988 -0.835988 0.440755 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2711 9.4031 9.3816 9.3792 8.8155 0.4882 0.4892 0.5470 0.5432 0.5395 8.8897 0.5373 8.8615 0.5353 0.5423 0.5649 8.8378 0.5688 8.8414 0.5680 8.8360 0.5592 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7289 -0.4031 -0.3816 -0.3792 -0.8155 0.5118 0.5108 0.4530 0.4568 0.4605 -0.8897 0.4627 -0.8615 0.4647 0.4577 0.4351 -0.8378 0.4312 -0.8414 0.4320 -0.8360 0.4408 3.6256 1.0065 1.0299 1.0341 1.8108 0.7624 0.7582 0.7982 0.7967 0.7924 1.6942 0.8078 1.6948 0.8074 0.8126 0.7922 1.7004 0.7954 1.6901 0.7949 1.7180 0.7899 3.6256 1.0065 1.0299 1.0341 1.8108 0.7624 0.7582 0.7982 0.7967 0.7924 1.6942 0.8078 1.6948 0.8074 0.8126 0.7922 1.7004 0.7954 1.6901 0.7949 1.7180 0.7899 -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 0.8981 0.9374 0.9388 0.7419 0.5389 0.4720 0.2168 0.2804 0.7389 0.7315 0.7315 0.6719 0.6776 0.1357 0.6491 0.7908 0.1572 0.1338 0.7955 0.7955 0.7850 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.008328964 -781.620845828274 -4.98323 5.38278 0.39955 -5.02222 5.23608 0.21386 -7.49313 7.02968 -0.46345 0.64820 1.64758 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5492,.4518,.5393;-.3878,-.061,1.4522;.2414,1.77,.2341;1.8271,.3303,1.0619;.4911,-.3344,-.7454;.7872,-1.3051,-.6775;-.3971,-.228,-1.3139;-.4746,2.6916,-1.4989;-2.351,.1665,.8841;2.1001,-1.4463,2.0661;-1.597,.041,-2.0131;-2.2833,.0856,-1.3128;1.2651,-2.7456,-.4331;1.4811,-2.7626,.5285;-1.4907,.9655,-2.3186;2.0784,-2.9602,-.8951;-3.0622,.4094,.2791;-3.1678,1.3561,.396;-.979,2.6992,-2.3207;-.3535,2.9398,-3.0062;1.812,-2.3602,2.1792;.9667,-2.2786,2.6288; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 678.7385947050 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 2.001e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.015 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5492,.4518,.5393;-.3878,-.061,1.4522;.2414,1.77,.2341;1.8271,.3303,1.0619;.4911,-.3344,-.7454;.7872,-1.3051,-.6775;-.3971,-.228,-1.3139;-.4746,2.6916,-1.4989;-2.351,.1665,.8841;2.1001,-1.4463,2.0661;-1.597,.041,-2.0131;-2.2833,.0856,-1.3128;1.2651,-2.7456,-.4331;1.4811,-2.7626,.5285;-1.4907,.9655,-2.3186;2.0784,-2.9602,-.8951;-3.0622,.4094,.2791;-3.1678,1.3561,.396;-.979,2.6992,-2.3207;-.3535,2.9398,-3.0062;1.812,-2.3602,2.1792;.9667,-2.2786,2.6288; -781.68981824 678.73859470 -1460.42841295 -2436.12000790 975.69159495 -1558.68198509 776.99216685 2.00604594 46.000094204185 46.000094204185 92.000188408371 -49.226077792789 -4.184058152017 -53.410135944807 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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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 0.0000 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 0.0000 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 0.0000 -681.8198 -681.8064 -681.7504 -531.2902 -530.9518 -530.9491 -530.9356 -530.7870 -530.6278 -192.4284 -35.8049 -34.5455 -34.4647 -31.6609 -31.1450 -30.9960 -30.8407 -30.6761 -30.3180 -17.8334 -17.7050 -16.8878 -16.8664 -16.6547 -16.6518 -16.3926 -16.0415 -15.4014 -15.1799 -13.7567 -13.4893 -13.1713 -12.9973 -12.7789 -12.7124 -12.5550 -12.3835 -12.1687 -11.9381 -11.6628 -11.3382 -10.8926 -10.7251 -10.6219 -10.5480 -10.2769 2.5870 2.9614 3.5838 3.9826 5.3570 5.6182 5.8339 6.0533 7.0847 7.7956 8.0491 8.4067 8.5777 8.7315 9.9766 10.4618 11.3629 12.9048 14.1101 14.8303 21.3722 22.2129 22.3892 22.8796 23.1977 23.7054 24.1782 24.8974 25.0735 25.4896 26.1187 26.1573 26.4311 26.7599 27.2237 27.7109 28.0341 28.5017 29.5246 29.7858 29.9501 30.5300 30.8242 31.0094 31.4035 31.4532 31.8808 32.1608 32.6687 33.3194 33.6040 33.8508 34.0044 34.0811 34.5887 34.8964 35.3539 36.0466 36.2323 36.5438 37.2224 37.6137 39.2748 40.3276 40.6761 40.9775 42.0059 44.8998 45.8289 46.1432 46.8394 47.1984 47.4895 47.6873 47.7072 47.7685 47.8159 47.9837 48.0255 48.1844 48.3755 48.3881 48.6443 48.7785 48.8165 48.8646 49.2816 49.5033 49.6967 51.6179 52.2589 52.6400 52.8346 53.3390 53.6920 56.2330 56.9420 60.0143 65.2571 65.5579 65.6284 66.9852 67.7830 68.1368 68.4594 69.2924 69.8546 72.4464 72.4703 72.8203 73.9215 74.0188 76.3571 79.9362 82.7993 88.4408 88.8524 89.1677 270.2461 687.4368 688.4128 689.8462 692.7986 694.7378 698.4481 890.3741 891.6997 899.6485 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729726 -0.403861 -0.382401 -0.378897 -0.814742 0.511811 0.510800 0.452934 0.456784 0.460950 -0.889371 0.462817 -0.861553 0.464838 0.457523 0.435063 -0.838019 0.431098 -0.841401 0.431759 -0.836415 0.440559 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2703 9.4039 9.3824 9.3789 8.8147 0.4882 0.4892 0.5471 0.5432 0.5390 8.8894 0.5372 8.8616 0.5352 0.5425 0.5649 8.8380 0.5689 8.8414 0.5682 8.8364 0.5594 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7297 -0.4039 -0.3824 -0.3789 -0.8147 0.5118 0.5108 0.4529 0.4568 0.4610 -0.8894 0.4628 -0.8616 0.4648 0.4575 0.4351 -0.8380 0.4311 -0.8414 0.4318 -0.8364 0.4406 3.6243 1.0056 1.0291 1.0347 1.8121 0.7624 0.7580 0.7984 0.7968 0.7922 1.6948 0.8078 1.6949 0.8072 0.8128 0.7923 1.7002 0.7954 1.6898 0.7950 1.7173 0.7899 3.6243 1.0056 1.0291 1.0347 1.8121 0.7624 0.7580 0.7984 0.7968 0.7922 1.6948 0.8078 1.6949 0.8072 0.8128 0.7923 1.7002 0.7954 1.6898 0.7950 1.7173 0.7899 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 0.8969 0.9360 0.9386 0.7433 0.5387 0.4719 0.2170 0.2805 0.7387 0.7310 0.7305 0.6716 0.6782 0.1359 0.6489 0.7909 0.1573 0.1334 0.7956 0.7957 0.7855 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.008325719 -781.620872832326 -4.98746 5.38476 0.39730 -5.05462 5.24594 0.19132 -7.44472 7.00231 -0.44240 0.62464 1.58770 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5494,.4533,.5347;-.391,-.0599,1.4449;.2429,1.7727,.2313;1.8251,.3301,1.0616;.4951,-.3301,-.7511;.789,-1.3016,-.6821;-.3952,-.2246,-1.3169;-.4753,2.6946,-1.4991;-2.3461,.1658,.886;2.0839,-1.4358,2.064;-1.5983,.0429,-2.0097;-2.2835,.0877,-1.3082;1.2642,-2.7419,-.4345;1.4747,-2.7618,.5285;-1.4937,.9672,-2.3161;2.0788,-2.9626,-.8917;-3.0619,.403,.2841;-3.1778,1.3482,.4049;-.9739,2.7019,-2.3244;-.3399,2.9281,-3.0074;1.8143,-2.3563,2.1754;.9745,-2.2958,2.6399; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 678.8797217964 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 1.999e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5494,.4533,.5347;-.391,-.0599,1.4449;.2429,1.7727,.2313;1.8251,.3301,1.0616;.4951,-.3301,-.7511;.789,-1.3016,-.6821;-.3952,-.2246,-1.3169;-.4753,2.6946,-1.4991;-2.3461,.1658,.886;2.0839,-1.4358,2.064;-1.5983,.0429,-2.0097;-2.2835,.0877,-1.3082;1.2642,-2.7419,-.4345;1.4747,-2.7618,.5285;-1.4937,.9672,-2.3161;2.0788,-2.9626,-.8917;-3.0619,.403,.2841;-3.1778,1.3482,.4049;-.9739,2.7019,-2.3244;-.3399,2.9281,-3.0074;1.8143,-2.3563,2.1754;.9745,-2.2958,2.6399; -781.68999085 678.87972180 -1460.56971265 -2436.40673117 975.83701853 -1558.67841880 776.98842795 2.00605101 46.000088705964 46.000088705964 92.000177411928 -49.225612131305 -4.184112396648 -53.409724527953 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-11.9381 -11.6650 -11.3450 -10.8914 -10.7201 -10.6158 -10.5440 -10.2769 2.5942 2.9636 3.5838 3.9775 5.3559 5.6324 5.8485 6.0596 7.0871 7.8085 8.0482 8.4063 8.5848 8.7316 9.9826 10.4553 11.3677 12.8923 14.1075 14.8273 21.3745 22.2129 22.3952 22.8951 23.2042 23.7033 24.1815 24.8975 25.0720 25.4772 26.1200 26.1448 26.4136 26.7631 27.2251 27.7201 28.0316 28.4959 29.5315 29.7851 29.9512 30.5375 30.8531 31.0198 31.4008 31.4829 31.8908 32.1669 32.6579 33.3240 33.6047 33.8501 34.0188 34.0475 34.5922 34.8733 35.3361 36.0451 36.2274 36.5486 37.2177 37.6009 39.2519 40.3265 40.6707 40.9913 42.0081 44.8873 45.8370 46.1248 46.8600 47.2089 47.5026 47.6958 47.7110 47.7654 47.8161 47.9803 48.0339 48.1826 48.3790 48.4038 48.6571 48.7877 48.8182 48.8871 49.3008 49.5004 49.7053 51.6218 52.2587 52.6354 52.8505 53.3686 53.7093 56.2190 56.9215 60.0368 65.2962 65.5735 65.6693 66.9747 67.7953 68.1150 68.4505 69.2951 69.8524 72.4589 72.4804 72.8199 73.9281 74.0060 76.3479 79.9258 82.8193 88.4191 88.8496 89.1831 270.2450 687.4534 688.4407 689.8712 692.8084 694.7369 698.4502 890.3662 891.6916 899.6298 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.730008 -0.404144 -0.382586 -0.378574 -0.814098 0.512082 0.510909 0.452855 0.457033 0.461786 -0.889383 0.462942 -0.861879 0.465055 0.457310 0.435156 -0.838455 0.430899 -0.841200 0.431577 -0.837273 0.439979 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2700 9.4041 9.3826 9.3786 8.8141 0.4879 0.4891 0.5471 0.5430 0.5382 8.8894 0.5371 8.8619 0.5349 0.5427 0.5648 8.8385 0.5691 8.8412 0.5684 8.8373 0.5600 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7300 -0.4041 -0.3826 -0.3786 -0.8141 0.5121 0.5109 0.4529 0.4570 0.4618 -0.8894 0.4629 -0.8619 0.4651 0.4573 0.4352 -0.8385 0.4309 -0.8412 0.4316 -0.8373 0.4400 3.6237 1.0054 1.0289 1.0354 1.8133 0.7620 0.7578 0.7985 0.7969 0.7920 1.6946 0.8078 1.6946 0.8070 0.8129 0.7922 1.6998 0.7956 1.6900 0.7951 1.7162 0.7902 3.6237 1.0054 1.0289 1.0354 1.8133 0.7620 0.7578 0.7985 0.7969 0.7920 1.6946 0.8078 1.6946 0.8070 0.8129 0.7922 1.6998 0.7956 1.6900 0.7951 1.7162 0.7902 -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 0.8959 0.9358 0.9377 0.7445 0.5386 0.4719 0.2167 0.2803 0.7387 0.7299 0.7284 0.6711 0.6785 0.1364 0.6487 0.7908 0.1573 0.1333 0.7959 0.7959 0.7863 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.008325486 -781.620890580692 -4.99345 5.37996 0.38651 -5.08309 5.24945 0.16635 -7.39722 6.97921 -0.41800 0.59312 1.50758 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5491,.4538,.5344;-.3921,-.0588,1.4437;.2448,1.7734,.2315;1.8245,.3287,1.0618;.4947,-.3292,-.7516;.7888,-1.3007,-.6832;-.3962,-.2242,-1.3162;-.4756,2.6947,-1.4998;-2.3444,.1643,.8858;2.0814,-1.4343,2.0626;-1.5986,.0444,-2.0085;-2.284,.0891,-1.3072;1.2635,-2.7408,-.4341;1.4753,-2.76,.5285;-1.4937,.9684,-2.3161;2.0772,-2.9615,-.8926;-3.0616,.4004,.2851;-3.1808,1.345,.4074;-.972,2.7017,-2.3262;-.3352,2.9242,-3.0078;1.8147,-2.3555,2.1758;.9756,-2.298,2.6408; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 678.9690756309 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 0.009 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 0.033 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5491,.4538,.5344;-.3921,-.0588,1.4437;.2448,1.7734,.2315;1.8245,.3287,1.0618;.4947,-.3292,-.7516;.7888,-1.3007,-.6832;-.3962,-.2242,-1.3162;-.4756,2.6947,-1.4998;-2.3444,.1643,.8858;2.0814,-1.4343,2.0626;-1.5986,.0444,-2.0085;-2.284,.0891,-1.3072;1.2635,-2.7408,-.4341;1.4753,-2.76,.5285;-1.4937,.9684,-2.3161;2.0772,-2.9615,-.8926;-3.0616,.4004,.2851;-3.1808,1.345,.4074;-.972,2.7017,-2.3262;-.3352,2.9242,-3.0078;1.8147,-2.3555,2.1758;.9756,-2.298,2.6408; -781.69005065 678.96907563 -1460.65912628 -2436.58055097 975.92142469 -1558.68178450 776.99173385 2.00604680 46.000087538212 46.000087538212 92.000175076424 -49.226087011718 -4.184206864392 -53.410293876110 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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-11.9386 -11.6669 -11.3457 -10.8905 -10.7202 -10.6155 -10.5441 -10.2760 2.5965 2.9662 3.5827 3.9805 5.3577 5.6364 5.8542 6.0638 7.0889 7.8114 8.0491 8.4103 8.5864 8.7368 9.9890 10.4581 11.3681 12.8956 14.1087 14.8292 21.3745 22.2141 22.4035 22.8984 23.2016 23.7059 24.1819 24.8958 25.0691 25.4738 26.1217 26.1405 26.4151 26.7627 27.2228 27.7180 28.0281 28.4929 29.5318 29.7837 29.9542 30.5442 30.8567 31.0209 31.4013 31.4931 31.8910 32.1677 32.6551 33.3253 33.6043 33.8472 34.0223 34.0424 34.5923 34.8711 35.3340 36.0458 36.2275 36.5501 37.2183 37.6006 39.2529 40.3313 40.6727 40.9975 42.0123 44.8899 45.8382 46.1291 46.8655 47.2113 47.5057 47.6957 47.7089 47.7643 47.8154 47.9826 48.0348 48.1849 48.3808 48.4044 48.6633 48.7938 48.8231 48.8958 49.3077 49.4955 49.7103 51.6206 52.2620 52.6396 52.8559 53.3734 53.7153 56.2116 56.9147 60.0384 65.3118 65.5753 65.6880 66.9830 67.7982 68.1238 68.4583 69.3031 69.8597 72.4658 72.5015 72.8235 73.9329 74.0145 76.3558 79.9401 82.8250 88.4308 88.8587 89.1859 270.2540 687.4600 688.4524 689.8800 692.8216 694.7421 698.4564 890.3690 891.6923 899.6338 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729756 -0.403866 -0.382199 -0.378689 -0.814099 0.511994 0.510945 0.452835 0.457143 0.461893 -0.889628 0.462992 -0.861907 0.465010 0.457352 0.435163 -0.838610 0.430877 -0.841036 0.431587 -0.837435 0.439922 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2702 9.4039 9.3822 9.3787 8.8141 0.4880 0.4891 0.5472 0.5429 0.5381 8.8896 0.5370 8.8619 0.5350 0.5426 0.5648 8.8386 0.5691 8.8410 0.5684 8.8374 0.5601 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7298 -0.4039 -0.3822 -0.3787 -0.8141 0.5120 0.5109 0.4528 0.4571 0.4619 -0.8896 0.4630 -0.8619 0.4650 0.4574 0.4352 -0.8386 0.4309 -0.8410 0.4316 -0.8374 0.4399 3.6239 1.0059 1.0294 1.0353 1.8132 0.7621 0.7577 0.7985 0.7969 0.7920 1.6943 0.8078 1.6945 0.8071 0.8129 0.7922 1.6997 0.7956 1.6903 0.7951 1.7160 0.7902 3.6239 1.0059 1.0294 1.0353 1.8132 0.7621 0.7577 0.7985 0.7969 0.7920 1.6943 0.8078 1.6945 0.8071 0.8129 0.7922 1.6997 0.7956 1.6903 0.7951 1.7160 0.7902 -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 0.8961 0.9364 0.9371 0.7445 0.5387 0.4718 0.2168 0.2803 0.7388 0.7295 0.7279 0.6709 0.6784 0.1366 0.6486 0.7908 0.1575 0.1334 0.7959 0.7959 0.7864 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.008326683 -781.620896892592 -4.99510 5.37795 0.38286 -5.08771 5.25280 0.16508 -7.39528 6.97747 -0.41781 0.59025 1.50031 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5486,.4561,.5346;-.3943,-.0537,1.4421;.2514,1.7762,.2323;1.8238,.3254,1.0628;.4925,-.3269,-.7518;.7861,-1.2986,-.684;-.3983,-.2216,-1.3159;-.4737,2.6944,-1.5019;-2.3425,.1586,.8845;2.0777,-1.4314,2.061;-1.6005,.0479,-2.0059;-2.2856,.0908,-1.3041;1.2615,-2.7382,-.4345;1.4764,-2.7561,.5275;-1.4949,.9719,-2.3145;2.0737,-2.9569,-.8962;-3.0626,.3934,.2869;-3.1892,1.3362,.4139;-.9653,2.699,-2.331;-.3226,2.914,-3.0094;1.8148,-2.3534,2.1746;.9783,-2.3017,2.6431; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 679.1175665874 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 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.019 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5486,.4561,.5346;-.3943,-.0537,1.4421;.2514,1.7762,.2323;1.8238,.3254,1.0628;.4925,-.3269,-.7518;.7861,-1.2986,-.684;-.3983,-.2216,-1.3159;-.4737,2.6944,-1.5019;-2.3425,.1586,.8845;2.0777,-1.4314,2.061;-1.6005,.0479,-2.0059;-2.2856,.0908,-1.3041;1.2615,-2.7382,-.4345;1.4764,-2.7561,.5275;-1.4949,.9719,-2.3145;2.0737,-2.9569,-.8962;-3.0626,.3934,.2869;-3.1892,1.3362,.4139;-.9653,2.699,-2.331;-.3226,2.914,-3.0094;1.8148,-2.3534,2.1746;.9783,-2.3017,2.6431; -781.69015059 679.11756659 -1460.80771717 -2436.87438545 976.06666828 -1558.68959468 776.99944410 2.00603695 46.000084053307 46.000084053307 92.000168106614 -49.227165199196 -4.184413347734 -53.411578546931 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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89.1852 270.2723 687.4721 688.4689 689.8959 692.8474 694.7648 698.4710 890.3768 891.6901 899.6421 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729337 -0.403096 -0.381151 -0.379277 -0.814504 0.511879 0.510854 0.452847 0.457353 0.462174 -0.890240 0.463083 -0.862000 0.465098 0.457598 0.435134 -0.838925 0.430923 -0.840764 0.431712 -0.837896 0.439859 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2707 9.4031 9.3812 9.3793 8.8145 0.4881 0.4891 0.5472 0.5426 0.5378 8.8902 0.5369 8.8620 0.5349 0.5424 0.5649 8.8389 0.5691 8.8408 0.5683 8.8379 0.5601 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7293 -0.4031 -0.3812 -0.3793 -0.8145 0.5119 0.5109 0.4528 0.4574 0.4622 -0.8902 0.4631 -0.8620 0.4651 0.4576 0.4351 -0.8389 0.4309 -0.8408 0.4317 -0.8379 0.4399 3.6243 1.0070 1.0307 1.0345 1.8125 0.7622 0.7578 0.7984 0.7969 0.7920 1.6934 0.8078 1.6943 0.8071 0.8127 0.7922 1.6994 0.7955 1.6909 0.7950 1.7154 0.7902 3.6243 1.0070 1.0307 1.0345 1.8125 0.7622 0.7578 0.7984 0.7969 0.7920 1.6934 0.8078 1.6943 0.8071 0.8127 0.7922 1.6994 0.7955 1.6909 0.7950 1.7154 0.7902 -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 0.8968 0.9382 0.9354 0.7440 0.5387 0.4716 0.2169 0.2806 0.7389 0.7289 0.7270 0.6703 0.6777 0.1371 0.6484 0.7908 0.1576 0.1338 0.7959 0.7958 0.7866 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.008327506 -781.620904303754 -5.00328 5.37816 0.37488 -5.10614 5.27041 0.16427 -7.39274 6.98034 -0.41240 0.58103 1.47686 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5495,.4595,.5337;-.3941,-.0488,1.4412;.2555,1.7802,.2317;1.8247,.3263,1.0622;.4916,-.3239,-.7526;.7857,-1.2954,-.6845;-.4013,-.2198,-1.3143;-.4704,2.6952,-1.5028;-2.3415,.1545,.8849;2.0708,-1.4275,2.0584;-1.6027,.0507,-2.0046;-2.288,.0934,-1.3029;1.2592,-2.7357,-.4355;1.4746,-2.7536,.5264;-1.4955,.9745,-2.3132;2.071,-2.9546,-.898;-3.0641,.3856,.2886;-3.2008,1.3264,.4211;-.9581,2.6982,-2.3343;-.3095,2.9017,-3.0111;1.8162,-2.3521,2.1725;.9824,-2.3094,2.6473; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 679.0891132903 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 1.994e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.028 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5495,.4595,.5337;-.3941,-.0488,1.4412;.2555,1.7802,.2317;1.8247,.3263,1.0622;.4916,-.3239,-.7526;.7857,-1.2954,-.6845;-.4013,-.2198,-1.3143;-.4704,2.6952,-1.5028;-2.3415,.1545,.8849;2.0708,-1.4275,2.0584;-1.6027,.0507,-2.0046;-2.288,.0934,-1.3029;1.2592,-2.7357,-.4355;1.4746,-2.7536,.5264;-1.4955,.9745,-2.3132;2.071,-2.9546,-.898;-3.0641,.3856,.2886;-3.2008,1.3264,.4211;-.9581,2.6982,-2.3343;-.3095,2.9017,-3.0111;1.8162,-2.3521,2.1725;.9824,-2.3094,2.6473; -781.69020456 679.08911329 -1460.77931786 -2436.81983131 976.04051346 -1558.68709498 776.99689041 2.00604033 46.000081111197 46.000081111197 92.000162222395 -49.226820184783 -4.184428733437 -53.411248918220 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-11.9369 -11.6688 -11.3431 -10.8847 -10.7190 -10.6142 -10.5450 -10.2731 2.6048 2.9729 3.5697 3.9824 5.3587 5.6527 5.8707 6.0705 7.0980 7.8240 8.0534 8.4316 8.5892 8.7589 10.0004 10.4693 11.3702 12.9065 14.1053 14.8336 21.3703 22.2226 22.4231 22.9169 23.1966 23.7137 24.1859 24.8830 25.0584 25.4487 26.1209 26.1269 26.4098 26.7601 27.2206 27.7118 28.0067 28.4826 29.5390 29.7894 29.9785 30.5643 30.8750 31.0257 31.4005 31.5228 31.8850 32.1692 32.6486 33.3351 33.5941 33.8351 34.0209 34.0376 34.5979 34.8577 35.3267 36.0524 36.2287 36.5603 37.2176 37.5956 39.2555 40.3449 40.6787 41.0108 42.0246 44.8975 45.8349 46.1517 46.8853 47.2199 47.5148 47.6965 47.7050 47.7577 47.8146 47.9896 48.0431 48.1910 48.3870 48.4182 48.6842 48.8095 48.8342 48.9304 49.3312 49.4787 49.7297 51.6116 52.2659 52.6544 52.8670 53.3880 53.7313 56.1487 56.8992 60.0352 65.3431 65.5766 65.7342 66.9982 67.7804 68.1520 68.4919 69.3432 69.8907 72.4755 72.5449 72.8181 73.9621 74.0586 76.3773 79.9652 82.8201 88.4646 88.8887 89.1778 270.2691 687.4771 688.4816 689.9024 692.8640 694.7780 698.4792 890.3739 891.6812 899.6367 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729638 -0.402949 -0.380814 -0.379606 -0.814634 0.511804 0.510760 0.452929 0.457423 0.462517 -0.890396 0.463178 -0.862020 0.465109 0.457595 0.435140 -0.839082 0.430921 -0.840561 0.431660 -0.838246 0.439632 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2704 9.4029 9.3808 9.3796 8.8146 0.4882 0.4892 0.5471 0.5426 0.5375 8.8904 0.5368 8.8620 0.5349 0.5424 0.5649 8.8391 0.5691 8.8406 0.5683 8.8382 0.5604 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7296 -0.4029 -0.3808 -0.3796 -0.8146 0.5118 0.5108 0.4529 0.4574 0.4625 -0.8904 0.4632 -0.8620 0.4651 0.4576 0.4351 -0.8391 0.4309 -0.8406 0.4317 -0.8382 0.4396 3.6238 1.0072 1.0313 1.0341 1.8123 0.7623 0.7578 0.7984 0.7969 0.7920 1.6932 0.8077 1.6944 0.8071 0.8128 0.7922 1.6992 0.7955 1.6913 0.7950 1.7149 0.7903 3.6238 1.0072 1.0313 1.0341 1.8123 0.7623 0.7578 0.7984 0.7969 0.7920 1.6932 0.8077 1.6944 0.8071 0.8128 0.7922 1.6992 0.7955 1.6913 0.7950 1.7149 0.7903 -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 0.8970 0.9387 0.9343 0.7441 0.5386 0.4713 0.2170 0.2809 0.7388 0.7286 0.7261 0.6700 0.6774 0.1373 0.6482 0.7908 0.1578 0.1341 0.7959 0.7959 0.7869 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.008324924 -781.620912204500 -5.02175 5.38413 0.36237 -5.14082 5.29407 0.15326 -7.37865 6.97778 -0.40087 0.56169 1.42771 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5506,.4637,.534;-.3933,-.0419,1.4429;.2598,1.7852,.2311;1.8263,.328,1.0616;.4898,-.3209,-.7516;.7834,-1.2926,-.6831;-.4032,-.2162,-1.3142;-.4638,2.6952,-1.5038;-2.3437,.1506,.8856;2.0685,-1.4262,2.0563;-1.6052,.0529,-2.0035;-2.2911,.0949,-1.3022;1.2568,-2.7333,-.4371;1.4727,-2.7533,.5247;-1.4965,.9769,-2.3108;2.0685,-2.9515,-.9003;-3.0682,.3771,.2899;-3.2149,1.3156,.4275;-.9489,2.6967,-2.337;-.2962,2.8891,-3.0131;1.8179,-2.3518,2.1698;.9857,-2.3125,2.6477; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 678.9281974704 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 1.996e-02 Time for diagonalization 0.009 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 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5506,.4637,.534;-.3933,-.0419,1.4429;.2598,1.7852,.2311;1.8263,.328,1.0616;.4898,-.3209,-.7516;.7834,-1.2926,-.6831;-.4032,-.2162,-1.3142;-.4638,2.6952,-1.5038;-2.3437,.1506,.8856;2.0685,-1.4262,2.0563;-1.6052,.0529,-2.0035;-2.2911,.0949,-1.3022;1.2568,-2.7333,-.4371;1.4727,-2.7533,.5247;-1.4965,.9769,-2.3108;2.0685,-2.9515,-.9003;-3.0682,.3771,.2899;-3.2149,1.3156,.4275;-.9489,2.6967,-2.337;-.2962,2.8891,-3.0131;1.8179,-2.3518,2.1698;.9857,-2.3125,2.6477; -781.69018025 678.92819747 -1460.61837772 -2436.49938615 975.88100842 -1558.68329156 776.99311131 2.00604519 46.000077549057 46.000077549057 92.000155098114 -49.226419864213 -4.184382733051 -53.410802597264 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 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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 0.0000 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 0.0000 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 0.0000 0.0000 -681.8299 -681.8104 -681.7598 -531.2798 -530.9389 -530.9370 -530.9316 -530.7910 -530.6216 -192.4311 -35.8156 -34.5529 -34.4771 -31.6548 -31.1349 -30.9878 -30.8436 -30.6635 -30.3079 -17.8312 -17.6971 -16.8758 -16.8637 -16.6854 -16.6600 -16.4045 -16.0428 -15.4085 -15.1836 -13.7583 -13.4837 -13.1752 -12.9923 -12.7807 -12.7139 -12.5516 -12.3828 -12.1650 -11.9367 -11.6673 -11.3407 -10.8843 -10.7181 -10.6137 -10.5464 -10.2749 2.6077 2.9742 3.5610 3.9809 5.3568 5.6598 5.8733 6.0639 7.0976 7.8261 8.0509 8.4338 8.5885 8.7619 9.9947 10.4702 11.3720 12.9049 14.0988 14.8297 21.3653 22.2273 22.4194 22.9278 23.1966 23.7129 24.1872 24.8798 25.0534 25.4363 26.1219 26.1293 26.4085 26.7621 27.2252 27.7151 27.9979 28.4822 29.5374 29.7997 29.9893 30.5619 30.8803 31.0255 31.3959 31.5243 31.8734 32.1667 32.6467 33.3409 33.5829 33.8319 34.0185 34.0391 34.5990 34.8534 35.3260 36.0544 36.2225 36.5632 37.2134 37.5922 39.2616 40.3473 40.6871 41.0104 42.0280 44.8959 45.8255 46.1534 46.8890 47.2185 47.5147 47.6943 47.7066 47.7569 47.8130 47.9883 48.0417 48.1886 48.3871 48.4223 48.6824 48.8089 48.8254 48.9376 49.3341 49.4773 49.7323 51.6065 52.2619 52.6541 52.8649 53.3920 53.7302 56.1066 56.8876 60.0301 65.3490 65.5783 65.7353 66.9896 67.7529 68.1451 68.4972 69.3511 69.8962 72.4769 72.5510 72.8045 73.9563 74.0603 76.3800 79.9619 82.8026 88.4571 88.8850 89.1663 270.2570 687.4798 688.4898 689.9040 692.8639 694.7868 698.4835 890.3671 891.6639 899.6232 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.730359 -0.402990 -0.380870 -0.379878 -0.814876 0.511838 0.510577 0.453076 0.457315 0.462622 -0.890411 0.463240 -0.862004 0.465095 0.457599 0.435151 -0.838975 0.430889 -0.840557 0.431639 -0.838307 0.439468 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2696 9.4030 9.3809 9.3799 8.8149 0.4882 0.4894 0.5469 0.5427 0.5374 8.8904 0.5368 8.8620 0.5349 0.5424 0.5648 8.8390 0.5691 8.8406 0.5684 8.8383 0.5605 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7304 -0.4030 -0.3809 -0.3799 -0.8149 0.5118 0.5106 0.4531 0.4573 0.4626 -0.8904 0.4632 -0.8620 0.4651 0.4576 0.4352 -0.8390 0.4309 -0.8406 0.4316 -0.8383 0.4395 3.6228 1.0072 1.0313 1.0338 1.8120 0.7623 0.7580 0.7984 0.7970 0.7920 1.6933 0.8077 1.6944 0.8071 0.8128 0.7922 1.6992 0.7955 1.6914 0.7950 1.7148 0.7903 3.6228 1.0072 1.0313 1.0338 1.8120 0.7623 0.7580 0.7984 0.7970 0.7920 1.6933 0.8077 1.6944 0.8071 0.8128 0.7922 1.6992 0.7955 1.6914 0.7950 1.7148 0.7903 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 0.8972 0.9385 0.9337 0.7440 0.5385 0.4710 0.2171 0.2813 0.7385 0.7288 0.7258 0.6699 0.6771 0.1374 0.6482 0.7908 0.1578 0.1344 0.7960 0.7959 0.7871 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.008319522 -781.620920921438 -5.04231 5.39330 0.35099 -5.18221 5.32510 0.14289 -7.37440 6.98117 -0.39323 0.54611 1.38810 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5514,.466,.5355;-.3909,-.0386,1.4469;.2601,1.7876,.2318;1.8281,.3304,1.0603;.4874,-.3196,-.7492;.7818,-1.291,-.6815;-.4061,-.2152,-1.3113;-.4566,2.694,-1.5047;-2.3481,.1487,.886;2.0735,-1.4276,2.0559;-1.6057,.0541,-2.004;-2.2925,.094,-1.3035;1.2548,-2.7325,-.4387;1.4716,-2.7541,.5229;-1.497,.979,-2.3088;2.0664,-2.9495,-.9026;-3.0725,.3725,.2892;-3.2244,1.3096,.4293;-.9422,2.6957,-2.3376;-.2894,2.8827,-3.0145;1.819,-2.3521,2.1675;.9868,-2.3085,2.6453; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 678.7756819328 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 1.996e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.024 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5514,.466,.5355;-.3909,-.0386,1.4469;.2601,1.7876,.2318;1.8281,.3304,1.0603;.4874,-.3196,-.7492;.7818,-1.291,-.6815;-.4061,-.2152,-1.3113;-.4566,2.694,-1.5047;-2.3481,.1487,.886;2.0735,-1.4276,2.0559;-1.6057,.0541,-2.004;-2.2925,.094,-1.3035;1.2548,-2.7325,-.4387;1.4716,-2.7541,.5229;-1.497,.979,-2.3088;2.0664,-2.9495,-.9026;-3.0725,.3725,.2892;-3.2244,1.3096,.4293;-.9422,2.6957,-2.3376;-.2894,2.8827,-3.0145;1.819,-2.3521,2.1675;.9868,-2.3085,2.6453; -781.69009323 678.77568193 -1460.46577517 -2436.19858297 975.73280780 -1558.68439960 776.99430637 2.00604353 46.000075550743 46.000075550743 92.000151101486 -49.226547166313 -4.184335519415 -53.410882685728 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8245 -681.8058 -681.7564 -531.2787 -530.9412 -530.9388 -530.9249 -530.7976 -530.6245 -192.4284 -35.8088 -34.5475 -34.4706 -31.6544 -31.1375 -30.9879 -30.8487 -30.6666 -30.3106 -17.8293 -17.6952 -16.8739 -16.8630 -16.6874 -16.6593 -16.4063 -16.0399 -15.4035 -15.1788 -13.7570 -13.4834 -13.1709 -12.9881 -12.7819 -12.7130 -12.5540 -12.3810 -12.1637 -11.9361 -11.6635 -11.3371 -10.8854 -10.7178 -10.6140 -10.5491 -10.2784 2.6095 2.9756 3.5562 3.9799 5.3578 5.6621 5.8700 6.0543 7.0964 7.8254 8.0486 8.4323 8.5876 8.7621 9.9917 10.4748 11.3766 12.9074 14.0976 14.8302 21.3655 22.2308 22.4104 22.9347 23.1965 23.7084 24.1863 24.8804 25.0531 25.4338 26.1283 26.1365 26.4124 26.7679 27.2323 27.7147 27.9891 28.4871 29.5332 29.8142 29.9947 30.5512 30.8782 31.0220 31.3928 31.5127 31.8601 32.1642 32.6470 33.3430 33.5783 33.8363 34.0275 34.0380 34.5990 34.8541 35.3298 36.0582 36.2202 36.5642 37.2122 37.5932 39.2805 40.3472 40.6909 41.0001 42.0249 44.8990 45.8229 46.1542 46.8827 47.2139 47.5122 47.6906 47.7097 47.7576 47.8112 47.9886 48.0365 48.1852 48.3846 48.4237 48.6737 48.8060 48.8198 48.9314 49.3328 49.4836 49.7313 51.6026 52.2604 52.6552 52.8547 53.3877 53.7281 56.0935 56.8927 60.0321 65.3425 65.5810 65.7149 66.9859 67.7392 68.1403 68.5050 69.3501 69.8999 72.4825 72.5412 72.7986 73.9494 74.0474 76.3907 79.9744 82.7960 88.4527 88.8810 89.1633 270.2525 687.4763 688.4835 689.8944 692.8479 694.7892 698.4905 890.3667 891.6583 899.6217 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.730609 -0.403215 -0.381187 -0.379819 -0.814994 0.511808 0.510509 0.453218 0.457096 0.462450 -0.890292 0.463231 -0.861907 0.465135 0.457651 0.435117 -0.838825 0.430983 -0.840630 0.431616 -0.838100 0.439546 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2694 9.4032 9.3812 9.3798 8.8150 0.4882 0.4895 0.5468 0.5429 0.5376 8.8903 0.5368 8.8619 0.5349 0.5423 0.5649 8.8388 0.5690 8.8406 0.5684 8.8381 0.5605 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7306 -0.4032 -0.3812 -0.3798 -0.8150 0.5118 0.5105 0.4532 0.4571 0.4624 -0.8903 0.4632 -0.8619 0.4651 0.4577 0.4351 -0.8388 0.4310 -0.8406 0.4316 -0.8381 0.4395 3.6225 1.0067 1.0310 1.0338 1.8117 0.7624 0.7580 0.7983 0.7970 0.7919 1.6935 0.8076 1.6946 0.8070 0.8128 0.7922 1.6992 0.7954 1.6915 0.7950 1.7150 0.7903 3.6225 1.0067 1.0310 1.0338 1.8117 0.7624 0.7580 0.7983 0.7970 0.7919 1.6935 0.8076 1.6946 0.8070 0.8128 0.7922 1.6992 0.7954 1.6915 0.7950 1.7150 0.7903 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 0.8975 0.9379 0.9342 0.7440 0.5385 0.4708 0.2171 0.2816 0.7382 0.7295 0.7264 0.6702 0.6769 0.1370 0.6484 0.7908 0.1575 0.1347 0.7959 0.7959 0.7870 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.008315113 -781.620924922769 -5.05345 5.40047 0.34702 -5.20488 5.34229 0.13740 -7.38201 6.99119 -0.39082 0.54040 1.37360 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5514,.466,.5355;-.3909,-.0386,1.4469;.2601,1.7876,.2318;1.8281,.3304,1.0603;.4874,-.3196,-.7492;.7818,-1.291,-.6815;-.4061,-.2152,-1.3113;-.4566,2.694,-1.5047;-2.3481,.1487,.886;2.0735,-1.4276,2.0559;-1.6057,.0541,-2.004;-2.2925,.094,-1.3035;1.2548,-2.7325,-.4387;1.4716,-2.7541,.5229;-1.497,.979,-2.3088;2.0664,-2.9495,-.9026;-3.0725,.3725,.2892;-3.2244,1.3096,.4293;-.9422,2.6957,-2.3376;-.2894,2.8827,-3.0145;1.819,-2.3521,2.1675;.9868,-2.3085,2.6453; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 678.7756819328 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 1.996e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.019 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 4 163.80260959999998 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