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:-.0173,.8695,-.1346;.975,1.2872,.7414;-1.2416,.7898,.5444;-.133,1.7142,-1.2263;.3675,-.4937,-.6546;.6764,-1.2098,.0626;-.2731,-.8885,-1.3383;2.8764,.3229,1.14;-2.0331,1.5012,-2.1127;.1204,-.1623,3.3728;-1.3328,-1.3501,-2.3534;-1.9736,-.6015,-2.3868;1.1565,-2.0503,1.0866;2.0469,-1.6846,1.2679;-1.001,-1.4628,-3.2466;.6086,-1.8108,1.8646;-2.788,.9106,-2.2223;-3.1989,.9029,-1.3535;3.3907,-.4703,1.3279;4.0074,-.5526,.5975;-.4323,-.8369,2.9711;-.9856,-.3492,2.3504; 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 679.6796504699 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 0.010 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:-.0173,.8695,-.1346;.975,1.2872,.7414;-1.2416,.7898,.5444;-.133,1.7142,-1.2263;.3675,-.4937,-.6546;.6764,-1.2098,.0626;-.2731,-.8885,-1.3383;2.8764,.3229,1.14;-2.0331,1.5012,-2.1127;.1204,-.1623,3.3728;-1.3328,-1.3501,-2.3534;-1.9736,-.6015,-2.3868;1.1565,-2.0503,1.0866;2.0469,-1.6846,1.2679;-1.001,-1.4628,-3.2466;.6086,-1.8108,1.8646;-2.788,.9106,-2.2223;-3.1989,.9029,-1.3535;3.3907,-.4703,1.3279;4.0074,-.5526,.5975;-.4323,-.8369,2.9711;-.9856,-.3492,2.3504; -781.68858521 679.67965047 -1461.36823568 -2437.99184738 976.62361169 -1558.68521819 776.99663298 2.00603857 46.000012607039 46.000012607039 92.000025214078 -49.226075098019 -4.183746316859 -53.409821414877 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 -681.7991 -681.7850 -681.7010 -531.2784 -530.9786 -530.9649 -530.9339 -530.8467 -530.6663 -192.3897 -35.7818 -34.5175 -34.4336 -31.6653 -31.1609 -31.0193 -30.8901 -30.6800 -30.3469 -17.7921 -17.7204 -16.8768 -16.8552 -16.6584 -16.6545 -16.4675 -16.0520 -15.3775 -15.1656 -13.7501 -13.4926 -13.1431 -13.0267 -12.7792 -12.7060 -12.5737 -12.3816 -12.1565 -11.9404 -11.6464 -11.3162 -10.9027 -10.7537 -10.6323 -10.5724 -10.3016 2.5511 2.9702 3.4989 3.9966 5.3571 5.4685 5.7469 5.9795 7.0392 7.7233 8.0361 8.3842 8.5878 8.7346 9.9718 10.4810 11.3597 13.0074 14.2052 14.9114 21.2922 22.2577 22.3770 22.7901 23.0904 23.7104 24.1682 24.8366 25.0169 25.4357 26.1656 26.1845 26.4839 26.7874 27.3331 27.5629 28.1229 28.3688 29.4485 29.8843 29.9018 30.4544 30.6544 30.9577 31.2731 31.4675 31.7996 32.1419 32.7335 33.0912 33.5872 33.8925 34.0387 34.2932 34.6518 35.0529 35.3614 35.9861 36.2729 36.4761 37.2716 37.6739 39.3665 40.1714 40.5708 40.7626 41.8701 44.9082 45.8936 46.0634 46.7826 47.1020 47.4069 47.6447 47.6862 47.8135 47.8391 47.9453 48.0284 48.1804 48.3349 48.3591 48.6195 48.7395 48.8267 48.8751 49.1048 49.3533 49.6603 51.5181 52.2235 52.5625 52.7956 53.2859 53.7100 56.8081 57.2444 60.0056 65.0458 65.1527 65.3219 67.0818 67.9838 68.2163 68.5222 69.2714 69.8546 72.3026 72.3833 72.5508 73.8647 74.0228 76.3940 80.0626 82.8590 88.5222 88.8837 89.1882 270.1832 687.3200 688.1952 689.5946 692.7049 694.6779 698.5324 890.5231 891.9330 899.8595 -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 0.724255 -0.385718 -0.404126 -0.378590 -0.817566 0.508868 0.512261 0.451290 0.460126 0.433167 -0.862852 0.465209 -0.888179 0.458448 0.434621 0.462831 -0.834724 0.442105 -0.836433 0.431991 -0.832613 0.455629 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 4.2757 9.3857 9.4041 9.3786 8.8176 0.4911 0.4877 0.5487 0.5399 0.5668 8.8629 0.5348 8.8882 0.5416 0.5654 0.5372 8.8347 0.5579 8.8364 0.5680 8.8326 0.5444 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 0.7243 -0.3857 -0.4041 -0.3786 -0.8176 0.5089 0.5123 0.4513 0.4601 0.4332 -0.8629 0.4652 -0.8882 0.4584 0.4346 0.4628 -0.8347 0.4421 -0.8364 0.4320 -0.8326 0.4556 3.6356 1.0243 1.0036 1.0347 1.8079 0.7598 0.7618 0.7976 0.7913 0.7943 1.6926 0.8069 1.6960 0.8113 0.7927 0.8079 1.7206 0.7900 1.6949 0.7945 1.7084 0.7946 3.6356 1.0243 1.0036 1.0347 1.8079 0.7598 0.7618 0.7976 0.7913 0.7943 1.6926 0.8069 1.6960 0.8113 0.7927 0.8079 1.7206 0.7900 1.6949 0.7945 1.7084 0.7946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9362 0.9028 0.9450 0.7394 0.4704 0.5397 0.2837 0.2155 0.7456 0.7353 0.7931 0.6476 0.7912 0.1581 0.6785 0.6717 0.1315 0.1353 0.7826 0.7955 0.7399 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 18 15 20 16 17 18 19 20 21 -0.008371162 -781.620527751037 1.25543 -0.79061 0.46482 -10.15717 10.12172 -0.03546 0.14762 -0.66877 -0.52115 0.69922 1.77728 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:-.0178,.8684,-.134;.9741,1.2857,.7425;-1.2424,.7883,.5444;-.1333,1.7136,-1.225;.3675,-.4943,-.6546;.6765,-1.2101,.0627;-.2733,-.8895,-1.338;2.8759,.3229,1.1393;-2.032,1.5012,-2.1135;.1194,-.1625,3.3748;-1.3325,-1.3504,-2.3538;-1.9735,-.6018,-2.3864;1.157,-2.05,1.0868;2.0473,-1.6838,1.2677;-1.0002,-1.4614,-3.247;.6092,-1.8106,1.8648;-2.7876,.9112,-2.2223;-3.1973,.9031,-1.3529;3.3912,-.4695,1.3272;4.0053,-.553,.5952;-.4328,-.836,2.9703;-.9852,-.3468,2.3499; 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 679.7599124905 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 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.034 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:-.0178,.8684,-.134;.9741,1.2857,.7425;-1.2424,.7883,.5444;-.1333,1.7136,-1.225;.3675,-.4943,-.6546;.6765,-1.2101,.0627;-.2733,-.8895,-1.338;2.8759,.3229,1.1393;-2.032,1.5012,-2.1135;.1194,-.1625,3.3748;-1.3325,-1.3504,-2.3538;-1.9735,-.6018,-2.3864;1.157,-2.05,1.0868;2.0473,-1.6838,1.2677;-1.0002,-1.4614,-3.247;.6092,-1.8106,1.8648;-2.7876,.9112,-2.2223;-3.1973,.9031,-1.3529;3.3912,-.4695,1.3272;4.0053,-.553,.5952;-.4328,-.836,2.9703;-.9852,-.3468,2.3499; -781.68863488 679.75991249 -1461.44854737 -2438.14917867 976.70063130 -1558.68740338 776.99876850 2.00603587 46.000011511489 46.000011511489 92.000023022978 -49.226249559585 -4.183780962787 -53.410030522373 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 -681.8011 -681.7880 -681.7037 -531.2809 -530.9787 -530.9638 -530.9362 -530.8435 -530.6674 -192.3909 -35.7857 -34.5206 -34.4370 -31.6683 -31.1609 -31.0214 -30.8883 -30.6802 -30.3481 -17.7951 -17.7233 -16.8794 -16.8553 -16.6577 -16.6534 -16.4680 -16.0551 -15.3806 -15.1686 -13.7508 -13.4931 -13.1450 -13.0283 -12.7810 -12.7073 -12.5737 -12.3840 -12.1581 -11.9417 -11.6486 -11.3191 -10.9044 -10.7542 -10.6320 -10.5716 -10.3016 2.5525 2.9703 3.5000 3.9966 5.3589 5.4708 5.7467 5.9813 7.0375 7.7232 8.0331 8.3833 8.5876 8.7356 9.9725 10.4810 11.3589 13.0083 14.2068 14.9136 21.2908 22.2572 22.3770 22.7921 23.0898 23.7094 24.1682 24.8371 25.0164 25.4348 26.1675 26.1848 26.4831 26.7875 27.3348 27.5611 28.1235 28.3694 29.4489 29.8848 29.9014 30.4530 30.6523 30.9619 31.2715 31.4681 31.7974 32.1394 32.7324 33.0900 33.5889 33.8912 34.0393 34.2941 34.6508 35.0512 35.3608 35.9895 36.2668 36.4761 37.2737 37.6768 39.3712 40.1727 40.5710 40.7644 41.8670 44.9062 45.8960 46.0639 46.7829 47.1018 47.4083 47.6443 47.6834 47.8149 47.8386 47.9450 48.0294 48.1807 48.3341 48.3576 48.6186 48.7433 48.8290 48.8761 49.1089 49.3523 49.6606 51.5195 52.2253 52.5612 52.7967 53.2896 53.7116 56.8166 57.2445 60.0089 65.0508 65.1613 65.3237 67.0842 67.9903 68.2045 68.5220 69.2716 69.8556 72.3093 72.3811 72.5562 73.8633 74.0144 76.3921 80.0648 82.8661 88.5261 88.8860 89.1946 270.1884 687.3231 688.1969 689.6000 692.7016 694.6746 698.5325 890.5246 891.9368 899.8634 -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 0.723943 -0.385698 -0.404075 -0.378342 -0.817496 0.508884 0.512259 0.451305 0.460069 0.433099 -0.862780 0.465140 -0.888181 0.458370 0.434652 0.462891 -0.834684 0.442106 -0.836417 0.431987 -0.832733 0.455702 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 4.2761 9.3857 9.4041 9.3783 8.8175 0.4911 0.4877 0.5487 0.5399 0.5669 8.8628 0.5349 8.8882 0.5416 0.5653 0.5371 8.8347 0.5579 8.8364 0.5680 8.8327 0.5443 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 0.7239 -0.3857 -0.4041 -0.3783 -0.8175 0.5089 0.5123 0.4513 0.4601 0.4331 -0.8628 0.4651 -0.8882 0.4584 0.4347 0.4629 -0.8347 0.4421 -0.8364 0.4320 -0.8327 0.4557 3.6360 1.0243 1.0037 1.0350 1.8080 0.7598 0.7618 0.7976 0.7914 0.7944 1.6927 0.8070 1.6960 0.8113 0.7927 0.8078 1.7207 0.7900 1.6950 0.7945 1.7082 0.7946 3.6360 1.0243 1.0037 1.0350 1.8080 0.7598 0.7618 0.7976 0.7914 0.7944 1.6927 0.8070 1.6960 0.8113 0.7927 0.8078 1.7207 0.7900 1.6950 0.7945 1.7082 0.7946 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9362 0.9026 0.9453 0.7395 0.4705 0.5397 0.2837 0.2155 0.7455 0.7354 0.7931 0.6477 0.7912 0.1581 0.6785 0.6718 0.1316 0.1352 0.7825 0.7955 0.7397 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 18 15 20 16 17 18 19 20 21 -0.008373112 -781.620539091968 1.25970 -0.79501 0.46469 -10.14804 10.11353 -0.03451 0.14269 -0.66409 -0.52141 0.69928 1.77743 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:-.0183,.8676,-.1335;.9731,1.2846,.7437;-1.2432,.7872,.5443;-.1334,1.7132,-1.224;.3674,-.4948,-.6544;.6763,-1.2104,.0628;-.2732,-.8901,-1.338;2.8759,.3235,1.1387;-2.0313,1.502,-2.1135;.1195,-.1616,3.375;-1.3322,-1.3504,-2.3541;-1.9728,-.6016,-2.3873;1.1569,-2.05,1.0872;2.0472,-1.6837,1.2681;-.9995,-1.4615,-3.2471;.6091,-1.8102,1.865;-2.7867,.9115,-2.2221;-3.1964,.9038,-1.3527;3.3903,-.4698,1.3251;4.0049,-.552,.5934;-.4332,-.8353,2.9715;-.9849,-.3468,2.35; 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 679.8202080575 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 0.009 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:-.0183,.8676,-.1335;.9731,1.2846,.7437;-1.2432,.7872,.5443;-.1334,1.7132,-1.224;.3674,-.4948,-.6544;.6763,-1.2104,.0628;-.2732,-.8901,-1.338;2.8759,.3235,1.1387;-2.0313,1.502,-2.1135;.1195,-.1616,3.375;-1.3322,-1.3504,-2.3541;-1.9728,-.6016,-2.3873;1.1569,-2.05,1.0872;2.0472,-1.6837,1.2681;-.9995,-1.4615,-3.2471;.6091,-1.8102,1.865;-2.7867,.9115,-2.2221;-3.1964,.9038,-1.3527;3.3903,-.4698,1.3251;4.0049,-.552,.5934;-.4332,-.8353,2.9715;-.9849,-.3468,2.35; -781.68864701 679.82020806 -1461.50885507 -2438.27021187 976.76135680 -1558.68804814 776.99940113 2.00603507 46.000011036882 46.000011036882 92.000022073765 -49.226369023072 -4.183804925224 -53.410173948296 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8010 -681.7863 -681.7042 -531.2789 -530.9781 -530.9657 -530.9357 -530.8411 -530.6646 -192.3894 -35.7865 -34.5214 -34.4370 -31.6674 -31.1604 -31.0215 -30.8861 -30.6798 -30.3464 -17.7949 -17.7223 -16.8805 -16.8543 -16.6567 -16.6525 -16.4660 -16.0550 -15.3808 -15.1692 -13.7504 -13.4929 -13.1452 -13.0291 -12.7794 -12.7074 -12.5728 -12.3826 -12.1579 -11.9412 -11.6486 -11.3182 -10.9038 -10.7540 -10.6309 -10.5704 -10.3001 2.5540 2.9716 3.5014 3.9966 5.3602 5.4721 5.7474 5.9835 7.0385 7.7235 8.0347 8.3839 8.5885 8.7378 9.9748 10.4817 11.3596 13.0103 14.2086 14.9162 21.2917 22.2583 22.3787 22.7941 23.0898 23.7096 24.1689 24.8379 25.0166 25.4340 26.1685 26.1857 26.4841 26.7888 27.3369 27.5590 28.1256 28.3687 29.4511 29.8851 29.9030 30.4521 30.6522 30.9641 31.2735 31.4703 31.7998 32.1387 32.7331 33.0899 33.5922 33.8922 34.0403 34.2973 34.6522 35.0527 35.3617 35.9918 36.2680 36.4772 37.2757 37.6779 39.3673 40.1694 40.5713 40.7669 41.8675 44.9063 45.8986 46.0661 46.7824 47.1033 47.4099 47.6448 47.6844 47.8155 47.8398 47.9460 48.0306 48.1820 48.3366 48.3573 48.6194 48.7463 48.8312 48.8786 49.1126 49.3525 49.6617 51.5175 52.2280 52.5605 52.7971 53.2948 53.7134 56.8224 57.2485 60.0115 65.0515 65.1643 65.3248 67.0868 67.9955 68.2068 68.5242 69.2741 69.8578 72.3131 72.3796 72.5604 73.8627 74.0151 76.3946 80.0663 82.8716 88.5290 88.8879 89.1995 270.1923 687.3249 688.1956 689.6018 692.7002 694.6755 698.5350 890.5276 891.9407 899.8674 -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 0.723799 -0.385727 -0.404061 -0.378213 -0.817453 0.508885 0.512247 0.451317 0.460071 0.433079 -0.862742 0.465173 -0.888183 0.458446 0.434625 0.462816 -0.834733 0.442134 -0.836413 0.432014 -0.832773 0.455692 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 4.2762 9.3857 9.4041 9.3782 8.8175 0.4911 0.4878 0.5487 0.5399 0.5669 8.8627 0.5348 8.8882 0.5416 0.5654 0.5372 8.8347 0.5579 8.8364 0.5680 8.8328 0.5443 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 0.7238 -0.3857 -0.4041 -0.3782 -0.8175 0.5089 0.5122 0.4513 0.4601 0.4331 -0.8627 0.4652 -0.8882 0.4584 0.4346 0.4628 -0.8347 0.4421 -0.8364 0.4320 -0.8328 0.4557 3.6362 1.0243 1.0037 1.0352 1.8081 0.7598 0.7618 0.7976 0.7914 0.7944 1.6927 0.8069 1.6960 0.8113 0.7927 0.8079 1.7206 0.7900 1.6951 0.7945 1.7081 0.7946 3.6362 1.0243 1.0037 1.0352 1.8081 0.7598 0.7618 0.7976 0.7914 0.7944 1.6927 0.8069 1.6960 0.8113 0.7927 0.8079 1.7206 0.7900 1.6951 0.7945 1.7081 0.7946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9361 0.9026 0.9455 0.7395 0.4705 0.5397 0.2837 0.2155 0.7455 0.7354 0.7931 0.6477 0.7912 0.1581 0.6784 0.6719 0.1316 0.1351 0.7825 0.7955 0.7397 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 18 15 20 16 17 18 19 20 21 -0.008374198 -781.620530437645 1.26627 -0.79793 0.46834 -10.13925 10.10803 -0.03122 0.13659 -0.66047 -0.52388 0.70340 1.78790 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:-.0186,.8672,-.133;.9728,1.2841,.7443;-1.2434,.7865,.5449;-.1338,1.713,-1.2233;.3672,-.4952,-.6542;.6764,-1.2108,.063;-.2733,-.8904,-1.3379;2.8747,.3233,1.1366;-2.0304,1.5021,-2.1132;.1191,-.1612,3.3757;-1.3319,-1.3504,-2.3545;-1.9725,-.6016,-2.3876;1.1572,-2.0501,1.0877;2.0473,-1.6833,1.2685;-.9991,-1.4612,-3.2475;.6092,-1.8104,1.8653;-2.7859,.912,-2.2224;-3.1957,.904,-1.353;3.3903,-.4689,1.3243;4.0043,-.5523,.5921;-.433,-.835,2.9718;-.9854,-.3466,2.3507; 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 679.8419564031 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 0.010 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 0.018 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:-.0186,.8672,-.133;.9728,1.2841,.7443;-1.2434,.7865,.5449;-.1338,1.713,-1.2233;.3672,-.4952,-.6542;.6764,-1.2108,.063;-.2733,-.8904,-1.3379;2.8747,.3233,1.1366;-2.0304,1.5021,-2.1132;.1191,-.1612,3.3757;-1.3319,-1.3504,-2.3545;-1.9725,-.6016,-2.3876;1.1572,-2.0501,1.0877;2.0473,-1.6833,1.2685;-.9991,-1.4612,-3.2475;.6092,-1.8104,1.8653;-2.7859,.912,-2.2224;-3.1957,.904,-1.353;3.3903,-.4689,1.3243;4.0043,-.5523,.5921;-.433,-.835,2.9718;-.9854,-.3466,2.3507; -781.68865742 679.84195640 -1461.53061383 -2438.31227971 976.78166589 -1558.68749700 776.99883957 2.00603581 46.000011059872 46.000011059872 92.000022119744 -49.226338945938 -4.183807442947 -53.410146388885 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 -681.8026 -681.7874 -681.7056 -531.2811 -530.9723 -530.9630 -530.9382 -530.8418 -530.6662 -192.3906 -35.7875 -34.5227 -34.4380 -31.6686 -31.1604 -31.0191 -30.8853 -30.6807 -30.3471 -17.7962 -17.7238 -16.8778 -16.8556 -16.6568 -16.6523 -16.4662 -16.0555 -15.3817 -15.1703 -13.7511 -13.4931 -13.1453 -13.0291 -12.7800 -12.7077 -12.5732 -12.3832 -12.1588 -11.9420 -11.6497 -11.3193 -10.9052 -10.7525 -10.6300 -10.5706 -10.3005 2.5547 2.9717 3.5017 3.9966 5.3608 5.4730 5.7494 5.9836 7.0374 7.7239 8.0330 8.3832 8.5878 8.7378 9.9735 10.4805 11.3587 13.0089 14.2084 14.9144 21.2892 22.2584 22.3778 22.7955 23.0895 23.7089 24.1685 24.8382 25.0167 25.4337 26.1674 26.1857 26.4836 26.7893 27.3389 27.5582 28.1267 28.3688 29.4516 29.8871 29.9052 30.4515 30.6518 30.9643 31.2746 31.4709 31.7992 32.1378 32.7333 33.0887 33.5925 33.8917 34.0412 34.2965 34.6516 35.0517 35.3604 35.9915 36.2657 36.4764 37.2756 37.6771 39.3711 40.1712 40.5703 40.7662 41.8652 44.9045 45.8969 46.0654 46.7820 47.1017 47.4095 47.6461 47.6848 47.8153 47.8398 47.9459 48.0306 48.1818 48.3370 48.3563 48.6194 48.7459 48.8311 48.8783 49.1123 49.3579 49.6611 51.5187 52.2270 52.5595 52.7968 53.2957 53.7113 56.8235 57.2456 60.0092 65.0555 65.1677 65.3287 67.0843 67.9951 68.2035 68.5208 69.2728 69.8558 72.3139 72.3834 72.5602 73.8601 74.0119 76.3935 80.0598 82.8698 88.5269 88.8875 89.1988 270.1907 687.3278 688.1994 689.6048 692.6979 694.6727 698.5321 890.5258 891.9396 899.8654 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 0.723834 -0.385738 -0.404073 -0.378145 -0.817486 0.508893 0.512264 0.451332 0.460065 0.433086 -0.862730 0.465180 -0.888185 0.458446 0.434635 0.462816 -0.834751 0.442122 -0.836424 0.431974 -0.832808 0.455692 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 4.2762 9.3857 9.4041 9.3781 8.8175 0.4911 0.4877 0.5487 0.5399 0.5669 8.8627 0.5348 8.8882 0.5416 0.5654 0.5372 8.8348 0.5579 8.8364 0.5680 8.8328 0.5443 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 0.7238 -0.3857 -0.4041 -0.3781 -0.8175 0.5089 0.5123 0.4513 0.4601 0.4331 -0.8627 0.4652 -0.8882 0.4584 0.4346 0.4628 -0.8348 0.4421 -0.8364 0.4320 -0.8328 0.4557 3.6362 1.0243 1.0037 1.0353 1.8080 0.7598 0.7618 0.7976 0.7914 0.7944 1.6928 0.8069 1.6960 0.8113 0.7927 0.8079 1.7206 0.7900 1.6950 0.7945 1.7081 0.7946 3.6362 1.0243 1.0037 1.0353 1.8080 0.7598 0.7618 0.7976 0.7914 0.7944 1.6928 0.8069 1.6960 0.8113 0.7927 0.8079 1.7206 0.7900 1.6950 0.7945 1.7081 0.7946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9360 0.9025 0.9456 0.7395 0.4705 0.5397 0.2837 0.2155 0.7454 0.7353 0.7931 0.6478 0.7912 0.1580 0.6784 0.6719 0.1316 0.1351 0.7825 0.7955 0.7397 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 18 15 20 16 17 18 19 20 21 -0.008374867 -781.620523217986 1.26693 -0.80099 0.46594 -10.13666 10.10437 -0.03229 0.13162 -0.65717 -0.52556 0.70310 1.78715 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:-.019,.8667,-.1323;.9721,1.2835,.7454;-1.2441,.7858,.5453;-.1338,1.7129,-1.2224;.3668,-.4956,-.6537;.6759,-1.2112,.0636;-.2734,-.8907,-1.3378;2.8744,.3237,1.1361;-2.0295,1.5018,-2.1143;.1184,-.1616,3.3773;-1.3312,-1.3504,-2.3551;-1.972,-.6017,-2.3876;1.1571,-2.0503,1.0886;2.0474,-1.6833,1.2681;-.9982,-1.4602,-3.2483;.61,-1.8102,1.8668;-2.7854,.9123,-2.2229;-3.1941,.9041,-1.3531;3.3902,-.4689,1.3222;4.0029,-.5519,.5888;-.4337,-.8346,2.9721;-.9852,-.3452,2.3511; 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 679.8493439823 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:-.019,.8667,-.1323;.9721,1.2835,.7454;-1.2441,.7858,.5453;-.1338,1.7129,-1.2224;.3668,-.4956,-.6537;.6759,-1.2112,.0636;-.2734,-.8907,-1.3378;2.8744,.3237,1.1361;-2.0295,1.5018,-2.1143;.1184,-.1616,3.3773;-1.3312,-1.3504,-2.3551;-1.972,-.6017,-2.3876;1.1571,-2.0503,1.0886;2.0474,-1.6833,1.2681;-.9982,-1.4602,-3.2483;.61,-1.8102,1.8668;-2.7854,.9123,-2.2229;-3.1941,.9041,-1.3531;3.3902,-.4689,1.3222;4.0029,-.5519,.5888;-.4337,-.8346,2.9721;-.9852,-.3452,2.3511; -781.68866496 679.84934398 -1461.53800894 -2438.32569256 976.78768362 -1558.68670211 776.99803715 2.00603686 46.000011151416 46.000011151416 92.000022302832 -49.226237949463 -4.183797606449 -53.410035555912 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 -681.8023 -681.7897 -681.7069 -531.2818 -530.9781 -530.9647 -530.9391 -530.8378 -530.6643 -192.3925 -35.7885 -34.5232 -34.4397 -31.6687 -31.1610 -31.0196 -30.8840 -30.6815 -30.3465 -17.7970 -17.7244 -16.8779 -16.8562 -16.6567 -16.6518 -16.4656 -16.0561 -15.3830 -15.1711 -13.7511 -13.4933 -13.1465 -13.0301 -12.7807 -12.7083 -12.5730 -12.3840 -12.1598 -11.9424 -11.6511 -11.3199 -10.9062 -10.7535 -10.6303 -10.5704 -10.2996 2.5548 2.9711 3.5011 3.9967 5.3602 5.4741 5.7482 5.9846 7.0357 7.7229 8.0313 8.3827 8.5864 8.7381 9.9724 10.4803 11.3565 13.0079 14.2070 14.9126 21.2872 22.2591 22.3768 22.7959 23.0893 23.7082 24.1689 24.8374 25.0155 25.4321 26.1663 26.1856 26.4837 26.7888 27.3402 27.5584 28.1280 28.3671 29.4517 29.8867 29.9046 30.4511 30.6492 30.9677 31.2717 31.4706 31.7975 32.1376 32.7326 33.0876 33.5922 33.8907 34.0407 34.2970 34.6514 35.0509 35.3596 35.9909 36.2612 36.4752 37.2767 37.6774 39.3730 40.1711 40.5715 40.7692 41.8627 44.9024 45.8933 46.0650 46.7816 47.1012 47.4091 47.6455 47.6841 47.8151 47.8397 47.9458 48.0302 48.1822 48.3373 48.3545 48.6182 48.7458 48.8307 48.8781 49.1125 49.3558 49.6611 51.5171 52.2276 52.5587 52.7964 53.2981 53.7095 56.8250 57.2414 60.0064 65.0529 65.1697 65.3296 67.0802 67.9943 68.1970 68.5194 69.2733 69.8541 72.3110 72.3848 72.5572 73.8622 74.0072 76.3912 80.0520 82.8683 88.5256 88.8872 89.1943 270.1871 687.3275 688.1983 689.6056 692.6964 694.6707 698.5313 890.5227 891.9399 899.8640 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 0.723904 -0.385773 -0.404064 -0.378141 -0.817518 0.508909 0.512277 0.451355 0.460034 0.433027 -0.862697 0.465146 -0.888164 0.458425 0.434661 0.462819 -0.834756 0.442136 -0.836457 0.431998 -0.832840 0.455718 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 4.2761 9.3858 9.4041 9.3781 8.8175 0.4911 0.4877 0.5486 0.5400 0.5670 8.8627 0.5349 8.8882 0.5416 0.5653 0.5372 8.8348 0.5579 8.8365 0.5680 8.8328 0.5443 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 0.7239 -0.3858 -0.4041 -0.3781 -0.8175 0.5089 0.5123 0.4514 0.4600 0.4330 -0.8627 0.4651 -0.8882 0.4584 0.4347 0.4628 -0.8348 0.4421 -0.8365 0.4320 -0.8328 0.4557 3.6361 1.0243 1.0037 1.0353 1.8080 0.7598 0.7617 0.7976 0.7914 0.7945 1.6928 0.8069 1.6960 0.8113 0.7927 0.8079 1.7206 0.7900 1.6950 0.7945 1.7080 0.7946 3.6361 1.0243 1.0037 1.0353 1.8080 0.7598 0.7617 0.7976 0.7914 0.7945 1.6928 0.8069 1.6960 0.8113 0.7927 0.8079 1.7206 0.7900 1.6950 0.7945 1.7080 0.7946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9359 0.9025 0.9456 0.7395 0.4705 0.5396 0.2837 0.2155 0.7454 0.7354 0.7932 0.6478 0.7912 0.1580 0.6784 0.6720 0.1317 0.1350 0.7825 0.7955 0.7396 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 18 15 20 16 17 18 19 20 21 -0.008375284 -781.620521884161 1.27183 -0.80371 0.46812 -10.13215 10.10124 -0.03091 0.12570 -0.65151 -0.52581 0.70468 1.79115 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:-.019,.8668,-.1322;.9721,1.2836,.7456;-1.2441,.786,.5452;-.1336,1.713,-1.2223;.3669,-.4955,-.6535;.6757,-1.2111,.0638;-.2734,-.8905,-1.3377;2.8745,.3237,1.1353;-2.0297,1.5021,-2.1144;.1186,-.1613,3.3771;-1.3312,-1.3503,-2.3551;-1.9717,-.6015,-2.3881;1.157,-2.0502,1.0886;2.0471,-1.6831,1.2687;-.9979,-1.4607,-3.248;.6093,-1.8106,1.8664;-2.7854,.9121,-2.223;-3.1944,.9041,-1.3533;3.3902,-.4688,1.322;4.003,-.5521,.5888;-.4334,-.8348,2.9727;-.9851,-.3461,2.3514; 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 679.8397871396 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 0.010 sec Total time needed 0.020 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:-.019,.8668,-.1322;.9721,1.2836,.7456;-1.2441,.786,.5452;-.1336,1.713,-1.2223;.3669,-.4955,-.6535;.6757,-1.2111,.0638;-.2734,-.8905,-1.3377;2.8745,.3237,1.1353;-2.0297,1.5021,-2.1144;.1186,-.1613,3.3771;-1.3312,-1.3503,-2.3551;-1.9717,-.6015,-2.3881;1.157,-2.0502,1.0886;2.0471,-1.6831,1.2687;-.9979,-1.4607,-3.248;.6093,-1.8106,1.8664;-2.7854,.9121,-2.223;-3.1944,.9041,-1.3533;3.3902,-.4688,1.322;4.003,-.5521,.5888;-.4334,-.8348,2.9727;-.9851,-.3461,2.3514; -781.68865740 679.83978714 -1461.52844454 -2438.30676599 976.77832145 -1558.68692953 776.99827214 2.00603655 46.000011162631 46.000011162631 92.000022325262 -49.226262614917 -4.183796591829 -53.410059206745 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 -681.8035 -681.7875 -681.7055 -531.2826 -530.9760 -530.9634 -530.9376 -530.8402 -530.6667 -192.3920 -35.7880 -34.5229 -34.4386 -31.6692 -31.1605 -31.0198 -30.8847 -30.6809 -30.3474 -17.7969 -17.7248 -16.8787 -16.8557 -16.6566 -16.6519 -16.4661 -16.0558 -15.3824 -15.1706 -13.7509 -13.4930 -13.1459 -13.0298 -12.7803 -12.7081 -12.5733 -12.3836 -12.1596 -11.9422 -11.6504 -11.3198 -10.9059 -10.7533 -10.6302 -10.5705 -10.3006 2.5549 2.9715 3.5011 3.9962 5.3607 5.4731 5.7482 5.9834 7.0359 7.7232 8.0326 8.3824 8.5860 8.7383 9.9722 10.4805 11.3572 13.0086 14.2070 14.9131 21.2871 22.2593 22.3774 22.7961 23.0892 23.7080 24.1683 24.8375 25.0159 25.4323 26.1675 26.1858 26.4841 26.7890 27.3402 27.5580 28.1273 28.3672 29.4511 29.8874 29.9053 30.4511 30.6491 30.9660 31.2723 31.4703 31.7975 32.1376 32.7329 33.0871 33.5925 33.8916 34.0406 34.2972 34.6510 35.0516 35.3595 35.9906 36.2634 36.4755 37.2768 37.6770 39.3726 40.1697 40.5702 40.7667 41.8619 44.9026 45.8943 46.0658 46.7813 47.1005 47.4093 47.6461 47.6846 47.8151 47.8397 47.9455 48.0302 48.1819 48.3368 48.3548 48.6181 48.7457 48.8305 48.8783 49.1124 49.3576 49.6609 51.5173 52.2274 52.5583 52.7961 53.2965 53.7098 56.8242 57.2438 60.0073 65.0545 65.1682 65.3273 67.0812 67.9942 68.2020 68.5195 69.2724 69.8543 72.3139 72.3818 72.5591 73.8577 74.0104 76.3908 80.0535 82.8683 88.5267 88.8872 89.1943 270.1874 687.3271 688.1981 689.6042 692.6973 694.6708 698.5311 890.5245 891.9396 899.8649 -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 0.723895 -0.385779 -0.404059 -0.378162 -0.817527 0.508906 0.512282 0.451385 0.460029 0.433050 -0.862711 0.465159 -0.888163 0.458462 0.434646 0.462806 -0.834724 0.442143 -0.836475 0.431976 -0.832843 0.455704 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 4.2761 9.3858 9.4041 9.3782 8.8175 0.4911 0.4877 0.5486 0.5400 0.5669 8.8627 0.5348 8.8882 0.5415 0.5654 0.5372 8.8347 0.5579 8.8365 0.5680 8.8328 0.5443 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 0.7239 -0.3858 -0.4041 -0.3782 -0.8175 0.5089 0.5123 0.4514 0.4600 0.4331 -0.8627 0.4652 -0.8882 0.4585 0.4346 0.4628 -0.8347 0.4421 -0.8365 0.4320 -0.8328 0.4557 3.6361 1.0243 1.0037 1.0353 1.8080 0.7598 0.7617 0.7976 0.7914 0.7944 1.6928 0.8069 1.6960 0.8113 0.7927 0.8079 1.7206 0.7900 1.6950 0.7945 1.7080 0.7946 3.6361 1.0243 1.0037 1.0353 1.8080 0.7598 0.7617 0.7976 0.7914 0.7944 1.6928 0.8069 1.6960 0.8113 0.7927 0.8079 1.7206 0.7900 1.6950 0.7945 1.7080 0.7946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9359 0.9025 0.9456 0.7395 0.4705 0.5396 0.2837 0.2156 0.7453 0.7354 0.7932 0.6478 0.7912 0.1581 0.6783 0.6720 0.1316 0.1350 0.7825 0.7955 0.7396 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 18 15 20 16 17 18 19 20 21 -0.008375034 -781.620523649847 1.27109 -0.80409 0.46700 -10.13349 10.10215 -0.03133 0.12422 -0.65106 -0.52684 0.70472 1.79127 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:-.019,.8668,-.1322;.9721,1.2836,.7456;-1.2441,.786,.5452;-.1336,1.713,-1.2223;.3669,-.4955,-.6535;.6757,-1.2111,.0638;-.2734,-.8905,-1.3377;2.8745,.3237,1.1353;-2.0297,1.5021,-2.1144;.1186,-.1613,3.3771;-1.3312,-1.3503,-2.3551;-1.9717,-.6015,-2.3881;1.157,-2.0502,1.0886;2.0471,-1.6831,1.2687;-.9979,-1.4607,-3.248;.6093,-1.8106,1.8664;-2.7854,.9121,-2.223;-3.1944,.9041,-1.3533;3.3902,-.4688,1.322;4.003,-.5521,.5888;-.4334,-.8348,2.9727;-.9851,-.3461,2.3514; 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 679.8397871396 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 0.014 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:-.019,.8668,-.1322;.9721,1.2836,.7456;-1.2441,.786,.5452;-.1336,1.713,-1.2223;.3669,-.4955,-.6535;.6757,-1.2111,.0638;-.2734,-.8905,-1.3377;2.8745,.3237,1.1353;-2.0297,1.5021,-2.1144;.1186,-.1613,3.3771;-1.3312,-1.3503,-2.3551;-1.9717,-.6015,-2.3881;1.157,-2.0502,1.0886;2.0471,-1.6831,1.2687;-.9979,-1.4607,-3.248;.6093,-1.8106,1.8664;-2.7854,.9121,-2.223;-3.1944,.9041,-1.3533;3.3902,-.4688,1.322;4.003,-.5521,.5888;-.4334,-.8348,2.9727;-.9851,-.3461,2.3514; -781.68865809 679.83978714 -1461.52844523 -2438.30684181 976.77839658 -1558.68695806 776.99829997 2.00603651 46.000011163071 46.000011163071 92.000022326142 -49.226264165222 -4.183797087983 -53.410061253205 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 -681.8023 -681.7893 -681.7062 -531.2817 -530.9753 -530.9649 -530.9388 -530.8392 -530.6651 -192.3919 -35.7881 -34.5228 -34.4391 -31.6689 -31.1608 -31.0198 -30.8844 -30.6812 -30.3470 -17.7967 -17.7245 -16.8784 -16.8562 -16.6567 -16.6520 -16.4656 -16.0558 -15.3825 -15.1705 -13.7509 -13.4931 -13.1461 -13.0298 -12.7803 -12.7082 -12.5731 -12.3836 -12.1596 -11.9422 -11.6505 -11.3197 -10.9060 -10.7532 -10.6303 -10.5705 -10.3002 2.5549 2.9714 3.5012 3.9962 5.3607 5.4732 5.7480 5.9837 7.0359 7.7231 8.0323 8.3827 8.5860 8.7384 9.9724 10.4807 11.3573 13.0086 14.2072 14.9130 21.2874 22.2595 22.3772 22.7961 23.0892 23.7081 24.1682 24.8375 25.0160 25.4323 26.1677 26.1859 26.4840 26.7889 27.3401 27.5580 28.1275 28.3673 29.4511 29.8874 29.9053 30.4511 30.6490 30.9662 31.2722 31.4702 31.7975 32.1374 32.7329 33.0871 33.5925 33.8915 34.0405 34.2972 34.6512 35.0517 35.3596 35.9906 36.2634 36.4754 37.2768 37.6768 39.3727 40.1696 40.5701 40.7667 41.8619 44.9026 45.8941 46.0658 46.7812 47.1007 47.4094 47.6461 47.6845 47.8149 47.8399 47.9457 48.0302 48.1820 48.3371 48.3546 48.6179 48.7458 48.8305 48.8783 49.1125 49.3577 49.6612 51.5173 52.2275 52.5583 52.7960 53.2969 53.7099 56.8244 57.2436 60.0075 65.0545 65.1685 65.3271 67.0811 67.9943 68.2017 68.5197 69.2725 69.8545 72.3141 72.3813 72.5594 73.8582 74.0100 76.3910 80.0539 82.8685 88.5265 88.8873 89.1943 270.1875 687.3272 688.1976 689.6050 692.6970 694.6712 698.5319 890.5236 891.9399 899.8644 -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 0.723892 -0.385775 -0.404061 -0.378168 -0.817522 0.508901 0.512281 0.451386 0.460031 0.433049 -0.862717 0.465165 -0.888156 0.458465 0.434648 0.462805 -0.834732 0.442151 -0.836473 0.431970 -0.832833 0.455695 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 4.2761 9.3858 9.4041 9.3782 8.8175 0.4911 0.4877 0.5486 0.5400 0.5670 8.8627 0.5348 8.8882 0.5415 0.5654 0.5372 8.8347 0.5578 8.8365 0.5680 8.8328 0.5443 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 0.7239 -0.3858 -0.4041 -0.3782 -0.8175 0.5089 0.5123 0.4514 0.4600 0.4330 -0.8627 0.4652 -0.8882 0.4585 0.4346 0.4628 -0.8347 0.4422 -0.8365 0.4320 -0.8328 0.4557 3.6361 1.0243 1.0037 1.0353 1.8080 0.7598 0.7617 0.7976 0.7914 0.7944 1.6928 0.8069 1.6960 0.8113 0.7927 0.8079 1.7206 0.7900 1.6950 0.7945 1.7080 0.7946 3.6361 1.0243 1.0037 1.0353 1.8080 0.7598 0.7617 0.7976 0.7914 0.7944 1.6928 0.8069 1.6960 0.8113 0.7927 0.8079 1.7206 0.7900 1.6950 0.7945 1.7080 0.7946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9359 0.9025 0.9456 0.7395 0.4705 0.5396 0.2837 0.2156 0.7453 0.7354 0.7932 0.6478 0.7912 0.1581 0.6783 0.6720 0.1316 0.1350 0.7825 0.7955 0.7396 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 18 15 20 16 17 18 19 20 21 -0.008375034 -781.620524347822 1.27109 -0.80405 0.46704 -10.13349 10.10214 -0.03135 0.12422 -0.65100 -0.52678 0.70470 1.79121