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:.4687,.6892,.3688;-.8185,1.1338,.6252;1.3078,1.7587,.0671;.9739,-.0457,1.4311;.4541,-.2188,-.8441;.0469,-1.1609,-.746;.0645,.2294,-1.6678;2.1127,2.886,-2.8747;-1.6198,-.313,2.9595;-1.323,-3.9135,1.9721;-.5048,1.0624,-2.8388;.1091,1.8348,-2.8599;-.5854,-2.5029,-.7282;-1.2845,-2.5971,-1.3763;-1.3597,1.4267,-2.5929;-.9773,-2.7741,.1483;-1.0283,-1.0528,3.1091;-.1989,-.7518,2.7194;1.2552,3.0479,-2.4744;1.3702,2.8582,-1.5325;-1.6707,-3.1266,1.5498;-1.4971,-2.3822,2.1741; 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 663.2704114095 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 2.084e-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:.4687,.6892,.3688;-.8185,1.1338,.6252;1.3078,1.7587,.0671;.9739,-.0457,1.4311;.4541,-.2188,-.8441;.0469,-1.1609,-.746;.0645,.2294,-1.6678;2.1127,2.886,-2.8747;-1.6198,-.313,2.9595;-1.323,-3.9135,1.9721;-.5048,1.0624,-2.8388;.1091,1.8348,-2.8599;-.5854,-2.5029,-.7282;-1.2845,-2.5971,-1.3763;-1.3597,1.4267,-2.5929;-.9773,-2.7741,.1483;-1.0283,-1.0528,3.1091;-.1989,-.7518,2.7194;1.2552,3.0479,-2.4744;1.3702,2.8582,-1.5325;-1.6707,-3.1266,1.5498;-1.4971,-2.3822,2.1741; -781.68829213 663.27041141 -1444.95870354 -2405.43208639 960.47338285 -1558.73283508 777.04454295 2.00597617 45.999968535335 45.999968535335 91.999937070670 -49.236865702448 -4.186111787764 -53.422977490212 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 -681.7649 -681.6679 -681.4462 -531.3972 -530.9896 -530.9339 -530.7463 -530.6209 -530.4808 -192.3058 -35.6905 -34.4698 -34.2685 -31.7687 -31.1361 -30.9259 -30.7158 -30.5850 -30.1965 -17.8875 -17.7280 -16.9248 -16.7849 -16.7210 -16.4717 -16.3979 -15.9488 -15.2518 -15.0741 -13.8529 -13.4069 -13.1713 -13.0657 -12.7440 -12.5661 -12.3326 -12.2194 -11.9886 -11.7114 -11.4788 -11.3173 -10.8302 -10.6058 -10.5620 -10.4404 -10.2953 2.6979 3.0654 3.7764 3.9772 4.3731 5.6983 6.1455 6.7773 7.5978 7.7657 8.0155 8.6370 8.8970 9.1720 9.9802 10.6006 11.1926 13.2183 13.9830 15.0000 21.6471 22.0090 22.5265 23.1431 23.5212 23.6959 24.3025 24.5865 24.7232 25.3296 25.5616 26.0281 26.1594 26.7996 27.2848 27.8404 28.2374 28.4805 29.7597 30.1420 30.3603 30.9579 31.0823 31.6140 31.8707 32.2268 32.3463 32.5948 32.6765 33.0227 33.2932 33.4617 33.7024 33.9593 34.3055 34.8039 35.1130 35.8981 36.2872 36.7527 37.0649 37.5904 37.7135 39.8073 40.6294 41.0609 42.1661 45.2929 45.6277 46.2255 47.1381 47.4336 47.4853 47.6627 47.7345 47.8105 47.9991 48.0531 48.1258 48.2632 48.4870 48.5669 48.6905 48.7206 48.9453 49.1679 49.5209 49.5785 49.9968 51.8452 52.0914 52.4381 52.7910 53.4714 53.7385 55.2634 56.4846 59.7734 66.0155 66.3912 67.0744 67.3349 67.8296 68.9238 69.1117 69.5385 69.8929 73.0388 73.7201 73.8878 74.9067 75.5391 76.8487 79.6967 81.9871 88.3602 89.0219 89.3050 270.4017 687.6560 688.5529 692.0895 693.6710 695.6880 697.9741 890.6307 891.3305 899.4656 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 0.730939 -0.383679 -0.383088 -0.381006 -0.804759 0.523992 0.505690 0.433523 0.438764 0.428199 -0.862084 0.466099 -0.881441 0.431214 0.437439 0.475828 -0.852630 0.469439 -0.846469 0.464937 -0.875374 0.464466 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 4.2691 9.3837 9.3831 9.3810 8.8048 0.4760 0.4943 0.5665 0.5612 0.5718 8.8621 0.5339 8.8814 0.5688 0.5626 0.5242 8.8526 0.5306 8.8465 0.5351 8.8754 0.5355 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 0.7309 -0.3837 -0.3831 -0.3810 -0.8048 0.5240 0.5057 0.4335 0.4388 0.4282 -0.8621 0.4661 -0.8814 0.4312 0.4374 0.4758 -0.8526 0.4694 -0.8465 0.4649 -0.8754 0.4645 3.6191 1.0240 1.0301 1.0352 1.8304 0.7480 0.7675 0.7933 0.7915 0.7976 1.6990 0.8066 1.6676 0.7951 0.7907 0.8010 1.7009 0.7913 1.6975 0.7928 1.6661 0.8091 3.6191 1.0240 1.0301 1.0352 1.8304 0.7480 0.7675 0.7933 0.7915 0.7976 1.6990 0.8066 1.6676 0.7951 0.7907 0.8010 1.7009 0.7913 1.6975 0.7928 1.6661 0.8091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9804 0.9197 0.9129 0.7192 0.5122 0.5468 0.2278 0.2136 0.7942 0.7870 0.7972 0.6466 0.7889 0.1602 0.7930 0.6063 0.1925 0.7061 0.1647 0.7141 0.6444 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 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.007827763 -781.620029814508 -5.79363 5.22368 -0.56995 -8.11101 7.61367 -0.49734 -5.95038 5.07507 -0.87531 1.15688 2.94055 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:.4665,.6879,.367;-.8225,1.1228,.6252;1.2999,1.7619,.069;.9758,-.0484,1.4272;.4563,-.2191,-.8491;.0513,-1.1632,-.7521;.0639,.2319,-1.671;2.1163,2.8863,-2.87;-1.6264,-.3158,2.9667;-1.3222,-3.9138,1.9734;-.5061,1.0649,-2.8407;.1138,1.833,-2.866;-.586,-2.5018,-.7293;-1.2893,-2.5971,-1.3748;-1.3571,1.4338,-2.5893;-.9756,-2.7709,.1498;-1.0264,-1.0515,3.1127;-.1983,-.747,2.7169;1.2567,3.0454,-2.4745;1.3686,2.8567,-1.5325;-1.6693,-3.1255,1.5522;-1.4949,-2.3827,2.1781; 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 663.2523750864 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 2.088e-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:.4665,.6879,.367;-.8225,1.1228,.6252;1.2999,1.7619,.069;.9758,-.0484,1.4272;.4563,-.2191,-.8491;.0513,-1.1632,-.7521;.0639,.2319,-1.671;2.1163,2.8863,-2.87;-1.6264,-.3158,2.9667;-1.3222,-3.9138,1.9734;-.5061,1.0649,-2.8407;.1138,1.833,-2.866;-.586,-2.5018,-.7293;-1.2893,-2.5971,-1.3748;-1.3571,1.4338,-2.5893;-.9756,-2.7709,.1498;-1.0264,-1.0515,3.1127;-.1983,-.747,2.7169;1.2567,3.0454,-2.4745;1.3686,2.8567,-1.5325;-1.6693,-3.1255,1.5522;-1.4949,-2.3827,2.1781; -781.68838143 663.25237509 -1444.94075652 -2405.40938533 960.46862881 -1558.71828160 777.02990017 2.00599524 45.999968127921 45.999968127921 91.999936255843 -49.234957138176 -4.185971879678 -53.420929017854 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 -681.7565 -681.6795 -681.4524 -531.3863 -530.9871 -530.9394 -530.7498 -530.6184 -530.4791 -192.3062 -35.6940 -34.4700 -34.2804 -31.7489 -31.1388 -30.9098 -30.7050 -30.5671 -30.1840 -17.8736 -17.7105 -16.9298 -16.7691 -16.7237 -16.4602 -16.3819 -15.9467 -15.2551 -15.0753 -13.8524 -13.4051 -13.1671 -13.0658 -12.7444 -12.5642 -12.3271 -12.2199 -11.9850 -11.7076 -11.4817 -11.3147 -10.8315 -10.6053 -10.5550 -10.4310 -10.2879 2.6971 3.0620 3.7691 3.9778 4.3688 5.6947 6.1422 6.7741 7.5872 7.7659 8.0105 8.6343 8.8905 9.1680 9.9837 10.5957 11.1776 13.2261 13.9787 15.0090 21.6498 22.0136 22.5383 23.1392 23.5344 23.6856 24.3012 24.5893 24.7144 25.3141 25.5665 26.0297 26.1627 26.7971 27.2826 27.8374 28.2115 28.4741 29.7552 30.1330 30.3576 30.9598 31.0734 31.6241 31.8725 32.2279 32.3433 32.5830 32.6769 33.0148 33.2860 33.4612 33.7044 33.9630 34.2993 34.8094 35.1094 35.8958 36.2781 36.7553 37.0669 37.5938 37.7019 39.8055 40.6211 41.0533 42.1695 45.2962 45.6429 46.2214 47.1504 47.4321 47.5041 47.6634 47.7353 47.8164 47.9950 48.0609 48.1293 48.2749 48.4909 48.5747 48.6877 48.7338 48.9524 49.1732 49.5215 49.5750 50.0062 51.8537 52.0832 52.4385 52.7890 53.4762 53.7367 55.2340 56.4824 59.7306 66.0354 66.3727 67.0590 67.3542 67.8063 68.9105 69.0731 69.5267 69.8955 73.0461 73.6551 73.8994 74.8750 75.5200 76.7734 79.6844 81.9579 88.3916 89.0216 89.3053 270.3862 687.6535 688.5506 692.0775 693.6526 695.6798 697.9785 890.6397 891.3295 899.4762 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 0.731225 -0.382892 -0.382389 -0.381587 -0.805925 0.524125 0.505449 0.433602 0.438496 0.428117 -0.862001 0.466185 -0.881343 0.431215 0.437587 0.475844 -0.852760 0.469692 -0.846602 0.464950 -0.875290 0.464299 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 4.2688 9.3829 9.3824 9.3816 8.8059 0.4759 0.4946 0.5664 0.5615 0.5719 8.8620 0.5338 8.8813 0.5688 0.5624 0.5242 8.8528 0.5303 8.8466 0.5351 8.8753 0.5357 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 0.7312 -0.3829 -0.3824 -0.3816 -0.8059 0.5241 0.5054 0.4336 0.4385 0.4281 -0.8620 0.4662 -0.8813 0.4312 0.4376 0.4758 -0.8528 0.4697 -0.8466 0.4649 -0.8753 0.4643 3.6187 1.0251 1.0312 1.0344 1.8293 0.7477 0.7676 0.7933 0.7918 0.7977 1.6993 0.8065 1.6678 0.7952 0.7905 0.8009 1.7005 0.7911 1.6975 0.7928 1.6661 0.8093 3.6187 1.0251 1.0312 1.0344 1.8293 0.7477 0.7676 0.7933 0.7918 0.7977 1.6993 0.8065 1.6678 0.7952 0.7905 0.8009 1.7005 0.7911 1.6975 0.7928 1.6661 0.8093 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9814 0.9207 0.9117 0.7178 0.5123 0.5466 0.2275 0.2139 0.7941 0.7871 0.7973 0.6465 0.7887 0.1601 0.7930 0.6063 0.1924 0.7053 0.1649 0.7141 0.6444 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 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.007827403 -781.620097140549 -5.77061 5.20351 -0.56710 -8.08504 7.59894 -0.48611 -5.93784 5.06545 -0.87239 1.14847 2.91917 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:.4619,.6856,.3639;-.8296,1.1072,.6244;1.2859,1.7666,.0693;.978,-.051,1.4221;.4578,-.2201,-.8563;.0499,-1.1639,-.7588;.0637,.2346,-1.6765;2.1272,2.8835,-2.8623;-1.6347,-.3222,2.9809;-1.3198,-3.9133,1.9752;-.5069,1.0701,-2.8428;.1166,1.8356,-2.8702;-.5858,-2.5015,-.7311;-1.2943,-2.5971,-1.372;-1.3548,1.4414,-2.5853;-.9726,-2.7687,.1505;-1.0218,-1.0503,3.118;-.1997,-.7377,2.7121;1.2632,3.0411,-2.4765;1.3664,2.854,-1.5333;-1.6656,-3.1237,1.5552;-1.4901,-2.3823,2.1825; 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 663.2823683333 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 2.087e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.037 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:.4619,.6856,.3639;-.8296,1.1072,.6244;1.2859,1.7666,.0693;.978,-.051,1.4221;.4578,-.2201,-.8563;.0499,-1.1639,-.7588;.0637,.2346,-1.6765;2.1272,2.8835,-2.8623;-1.6347,-.3222,2.9809;-1.3198,-3.9133,1.9752;-.5069,1.0701,-2.8428;.1166,1.8356,-2.8702;-.5858,-2.5015,-.7311;-1.2943,-2.5971,-1.372;-1.3548,1.4414,-2.5853;-.9726,-2.7687,.1505;-1.0218,-1.0503,3.118;-.1997,-.7377,2.7121;1.2632,3.0411,-2.4765;1.3664,2.854,-1.5333;-1.6656,-3.1237,1.5552;-1.4901,-2.3823,2.1825; -781.68846525 663.28236833 -1444.97083358 -2405.47643657 960.50560299 -1558.70786882 777.01940357 2.00600894 45.999966715914 45.999966715914 91.999933431827 -49.233483862238 -4.185880058097 -53.419363920335 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 -681.7509 -681.6956 -681.4645 -531.3747 -530.9859 -530.9408 -530.7566 -530.6149 -530.4769 -192.3096 -35.7012 -34.4731 -34.2978 -31.7294 -31.1401 -30.8988 -30.6976 -30.5525 -30.1755 -17.8543 -17.6925 -16.9380 -16.7569 -16.7177 -16.4514 -16.3750 -15.9455 -15.2607 -15.0810 -13.8550 -13.4022 -13.1657 -13.0705 -12.7471 -12.5636 -12.3257 -12.2228 -11.9827 -11.7055 -11.4887 -11.3160 -10.8304 -10.6039 -10.5535 -10.4231 -10.2826 2.6970 3.0596 3.7631 3.9770 4.3663 5.6923 6.1426 6.7768 7.5743 7.7661 8.0080 8.6353 8.8935 9.1688 9.9902 10.5929 11.1539 13.2290 13.9728 15.0210 21.6541 22.0151 22.5540 23.1421 23.5503 23.6787 24.2978 24.5919 24.7068 25.3013 25.5750 26.0281 26.1643 26.7972 27.2840 27.8423 28.1770 28.4767 29.7478 30.1139 30.3558 30.9636 31.0627 31.6444 31.8751 32.2221 32.3404 32.5800 32.6788 33.0091 33.2782 33.4668 33.7102 33.9704 34.2876 34.8128 35.1065 35.8869 36.2674 36.7539 37.0722 37.5932 37.6898 39.7877 40.6157 41.0355 42.1779 45.2880 45.6607 46.2122 47.1695 47.4221 47.5249 47.6665 47.7404 47.8174 47.9865 48.0663 48.1321 48.2821 48.4924 48.5794 48.6912 48.7434 48.9585 49.1767 49.5343 49.5731 50.0308 51.8504 52.0729 52.4355 52.7865 53.4901 53.7415 55.2068 56.4868 59.6708 66.0653 66.3887 67.0751 67.3764 67.8052 68.9007 69.0490 69.5235 69.8976 73.0588 73.6267 73.9013 74.8514 75.5063 76.7048 79.6570 81.9234 88.4238 89.0280 89.3006 270.3599 687.6609 688.5645 692.0795 693.6507 695.6758 698.0056 890.6476 891.3295 899.4885 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 0.731598 -0.381896 -0.381509 -0.382390 -0.807171 0.524007 0.505157 0.433789 0.438046 0.428092 -0.861870 0.466451 -0.880784 0.431142 0.437591 0.475815 -0.853037 0.470209 -0.846909 0.464905 -0.875346 0.464109 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 4.2684 9.3819 9.3815 9.3824 8.8072 0.4760 0.4948 0.5662 0.5620 0.5719 8.8619 0.5335 8.8808 0.5689 0.5624 0.5242 8.8530 0.5298 8.8469 0.5351 8.8753 0.5359 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 0.7316 -0.3819 -0.3815 -0.3824 -0.8072 0.5240 0.5052 0.4338 0.4380 0.4281 -0.8619 0.4665 -0.8808 0.4311 0.4376 0.4758 -0.8530 0.4702 -0.8469 0.4649 -0.8753 0.4641 3.6181 1.0264 1.0326 1.0335 1.8280 0.7476 0.7677 0.7932 0.7920 0.7977 1.6996 0.8062 1.6686 0.7952 0.7905 0.8008 1.6999 0.7909 1.6972 0.7928 1.6660 0.8096 3.6181 1.0264 1.0326 1.0335 1.8280 0.7476 0.7677 0.7932 0.7920 0.7977 1.6996 0.8062 1.6686 0.7952 0.7905 0.8008 1.6999 0.7909 1.6972 0.7928 1.6660 0.8096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9828 0.9219 0.9100 0.7161 0.5121 0.5465 0.2276 0.2141 0.7940 0.7876 0.7973 0.6463 0.7886 0.1600 0.7931 0.6066 0.1921 0.7040 0.1651 0.7140 0.6445 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 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.007828364 -781.620139734163 -5.73554 5.16032 -0.57521 -8.04930 7.57768 -0.47162 -5.90876 5.04850 -0.86027 1.13726 2.89067 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:.4568,.684,.362;-.837,1.0958,.6238;1.2728,1.771,.0683;.9787,-.0507,1.4194;.4587,-.2207,-.8605;.05,-1.1646,-.7632;.0646,.2352,-1.6804;2.1346,2.8791,-2.8579;-1.637,-.326,2.9914;-1.317,-3.913,1.9758;-.5071,1.0736,-2.8435;.1199,1.8363,-2.8733;-.5871,-2.5007,-.732;-1.2987,-2.596,-1.3694;-1.3527,1.4483,-2.583;-.9712,-2.7674,.1508;-1.0186,-1.0504,3.1205;-.2011,-.7326,2.7096;1.2686,3.0391,-2.4774;1.3662,2.8526,-1.5334;-1.6628,-3.1228,1.5569;-1.4856,-2.3822,2.1845; 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 663.3684332561 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 2.088e-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 0.012 sec Total time needed 0.022 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:.4568,.684,.362;-.837,1.0958,.6238;1.2728,1.771,.0683;.9787,-.0507,1.4194;.4587,-.2207,-.8605;.05,-1.1646,-.7632;.0646,.2352,-1.6804;2.1346,2.8791,-2.8579;-1.637,-.326,2.9914;-1.317,-3.913,1.9758;-.5071,1.0736,-2.8435;.1199,1.8363,-2.8733;-.5871,-2.5007,-.732;-1.2987,-2.596,-1.3694;-1.3527,1.4483,-2.583;-.9712,-2.7674,.1508;-1.0186,-1.0504,3.1205;-.2011,-.7326,2.7096;1.2686,3.0391,-2.4774;1.3662,2.8526,-1.5334;-1.6628,-3.1228,1.5569;-1.4856,-2.3822,2.1845; -781.68850912 663.36843326 -1445.05694238 -2405.64942291 960.59248053 -1558.70706130 777.01855218 2.00601010 45.999965013616 45.999965013616 91.999930027231 -49.233376582792 -4.185889445455 -53.419266028247 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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-11.7046 -11.4923 -11.3182 -10.8287 -10.6004 -10.5523 -10.4198 -10.2822 2.6996 3.0613 3.7656 3.9780 4.3689 5.6956 6.1468 6.7820 7.5674 7.7688 8.0034 8.6396 8.8967 9.1736 9.9972 10.5891 11.1431 13.2253 13.9652 15.0259 21.6562 22.0162 22.5618 23.1402 23.5599 23.6742 24.2969 24.5945 24.7069 25.3018 25.5818 26.0255 26.1629 26.8027 27.2867 27.8495 28.1628 28.4810 29.7442 30.1041 30.3546 30.9641 31.0625 31.6568 31.8810 32.2244 32.3443 32.5802 32.6823 33.0060 33.2762 33.4703 33.7142 33.9845 34.2847 34.8187 35.1055 35.8856 36.2537 36.7589 37.0729 37.5907 37.6870 39.7722 40.6103 41.0242 42.1832 45.2802 45.6712 46.2068 47.1770 47.4183 47.5323 47.6687 47.7401 47.8166 47.9813 48.0655 48.1344 48.2812 48.4930 48.5815 48.6937 48.7486 48.9597 49.1785 49.5401 49.5726 50.0502 51.8535 52.0663 52.4371 52.7891 53.4990 53.7459 55.1895 56.4932 59.6425 66.0857 66.4109 67.1000 67.3818 67.7899 68.9093 69.0508 69.5172 69.8927 73.0663 73.6463 73.8963 74.8569 75.4992 76.6963 79.6468 81.9079 88.4316 89.0292 89.2947 270.3452 687.6694 688.5784 692.0876 693.6446 695.6811 698.0101 890.6505 891.3252 899.4890 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 0.731907 -0.381434 -0.381239 -0.382747 -0.807796 0.524056 0.505136 0.433741 0.437909 0.428038 -0.861856 0.466460 -0.880653 0.431171 0.437703 0.475830 -0.853237 0.470477 -0.847024 0.464852 -0.875412 0.464119 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 4.2681 9.3814 9.3812 9.3827 8.8078 0.4759 0.4949 0.5663 0.5621 0.5720 8.8619 0.5335 8.8807 0.5688 0.5623 0.5242 8.8532 0.5295 8.8470 0.5351 8.8754 0.5359 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 0.7319 -0.3814 -0.3812 -0.3827 -0.8078 0.5241 0.5051 0.4337 0.4379 0.4280 -0.8619 0.4665 -0.8807 0.4312 0.4377 0.4758 -0.8532 0.4705 -0.8470 0.4649 -0.8754 0.4641 3.6177 1.0270 1.0331 1.0331 1.8274 0.7474 0.7676 0.7932 0.7921 0.7977 1.6997 0.8062 1.6688 0.7952 0.7905 0.8008 1.6995 0.7908 1.6971 0.7930 1.6659 0.8095 3.6177 1.0270 1.0331 1.0331 1.8274 0.7474 0.7676 0.7932 0.7921 0.7977 1.6997 0.8062 1.6688 0.7952 0.7905 0.8008 1.6995 0.7908 1.6971 0.7930 1.6659 0.8095 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9834 0.9220 0.9093 0.7153 0.5122 0.5465 0.2274 0.2140 0.7941 0.7877 0.7973 0.6463 0.7885 0.1600 0.7931 0.6067 0.1920 0.7035 0.1651 0.7138 0.6444 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 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.007830322 -781.620152531181 -5.68908 5.11510 -0.57397 -8.03219 7.56471 -0.46748 -5.88927 5.03794 -0.85133 1.12816 2.86756 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:.4514,.6835,.3607;-.8444,1.0871,.6242;1.26,1.7758,.0656;.9791,-.0477,1.4177;.4577,-.2207,-.8625;.0473,-1.164,-.7649;.0642,.2353,-1.6824;2.1419,2.873,-2.8553;-1.6362,-.3295,2.9989;-1.3126,-3.9128,1.9768;-.5054,1.0766,-2.8446;.1218,1.8388,-2.8739;-.5891,-2.5,-.7327;-1.3027,-2.5944,-1.3675;-1.3507,1.4518,-2.5839;-.9706,-2.7674,.1506;-1.0157,-1.0519,3.1223;-.2016,-.7309,2.709;1.2752,3.0384,-2.4784;1.3676,2.8518,-1.5339;-1.6597,-3.1232,1.5579;-1.4827,-2.3821,2.1851; 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 663.4343121997 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 2.087e-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:.4514,.6835,.3607;-.8444,1.0871,.6242;1.26,1.7758,.0656;.9791,-.0477,1.4177;.4577,-.2207,-.8625;.0473,-1.164,-.7649;.0642,.2353,-1.6824;2.1419,2.873,-2.8553;-1.6362,-.3295,2.9989;-1.3126,-3.9128,1.9768;-.5054,1.0766,-2.8446;.1218,1.8388,-2.8739;-.5891,-2.5,-.7327;-1.3027,-2.5944,-1.3675;-1.3507,1.4518,-2.5839;-.9706,-2.7674,.1506;-1.0157,-1.0519,3.1223;-.2016,-.7309,2.709;1.2752,3.0384,-2.4784;1.3676,2.8518,-1.5339;-1.6597,-3.1232,1.5579;-1.4827,-2.3821,2.1851; -781.68854341 663.43431220 -1445.12285561 -2405.77644197 960.65358636 -1558.71333445 777.02479104 2.00600206 45.999964900865 45.999964900865 91.999929801730 -49.234084322998 -4.185951782426 -53.420036105424 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 -681.7494 -681.7082 -681.4738 -531.3705 -530.9872 -530.9317 -530.7612 -530.6151 -530.4720 -192.3157 -35.7070 -34.4771 -34.3088 -31.7246 -31.1356 -30.9015 -30.6994 -30.5578 -30.1781 -17.8459 -17.6878 -16.9373 -16.7570 -16.7132 -16.4548 -16.3881 -15.9455 -15.2640 -15.0889 -13.8610 -13.3954 -13.1695 -13.0756 -12.7506 -12.5664 -12.3313 -12.2243 -11.9820 -11.7063 -11.4959 -11.3222 -10.8276 -10.5981 -10.5556 -10.4223 -10.2851 2.7021 3.0638 3.7682 3.9788 4.3717 5.7012 6.1500 6.7856 7.5649 7.7702 8.0020 8.6441 8.8994 9.1769 10.0010 10.5869 11.1399 13.2186 13.9548 15.0290 21.6574 22.0158 22.5622 23.1384 23.5635 23.6756 24.2970 24.5959 24.7078 25.3059 25.5850 26.0242 26.1594 26.8079 27.2913 27.8558 28.1545 28.4855 29.7426 30.0979 30.3526 30.9625 31.0638 31.6617 31.8865 32.2229 32.3476 32.5803 32.6842 33.0017 33.2746 33.4718 33.7191 33.9981 34.2834 34.8239 35.1048 35.8881 36.2441 36.7631 37.0738 37.5876 37.6893 39.7532 40.6091 41.0148 42.1898 45.2726 45.6789 46.2012 47.1786 47.4153 47.5313 47.6692 47.7402 47.8135 47.9756 48.0606 48.1353 48.2743 48.4908 48.5785 48.6977 48.7481 48.9586 49.1773 49.5459 49.5717 50.0556 51.8517 52.0652 52.4382 52.7919 53.5026 53.7507 55.1846 56.5029 59.6373 66.1078 66.4380 67.1199 67.3797 67.7957 68.9140 69.0600 69.5142 69.8871 73.0850 73.6662 73.8840 74.8720 75.4959 76.7088 79.6373 81.9082 88.4292 89.0228 89.2942 270.3416 687.6758 688.5882 692.0942 693.6477 695.6853 698.0171 890.6511 891.3193 899.4866 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 0.731847 -0.381278 -0.381385 -0.382720 -0.807571 0.524021 0.505127 0.433637 0.437979 0.428043 -0.861899 0.466438 -0.880705 0.431247 0.437727 0.475906 -0.853417 0.470626 -0.847085 0.464783 -0.875494 0.464172 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 4.2682 9.3813 9.3814 9.3827 8.8076 0.4760 0.4949 0.5664 0.5620 0.5720 8.8619 0.5336 8.8807 0.5688 0.5623 0.5241 8.8534 0.5294 8.8471 0.5352 8.8755 0.5358 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 0.7318 -0.3813 -0.3814 -0.3827 -0.8076 0.5240 0.5051 0.4336 0.4380 0.4280 -0.8619 0.4664 -0.8807 0.4312 0.4377 0.4759 -0.8534 0.4706 -0.8471 0.4648 -0.8755 0.4642 3.6178 1.0272 1.0329 1.0332 1.8279 0.7474 0.7676 0.7933 0.7920 0.7977 1.6996 0.8062 1.6688 0.7951 0.7904 0.8008 1.6993 0.7907 1.6970 0.7931 1.6658 0.8095 3.6178 1.0272 1.0329 1.0332 1.8279 0.7474 0.7676 0.7933 0.7920 0.7977 1.6996 0.8062 1.6688 0.7951 0.7904 0.8008 1.6993 0.7907 1.6970 0.7931 1.6658 0.8095 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9836 0.9215 0.9095 0.7153 0.5123 0.5468 0.2274 0.2138 0.7942 0.7877 0.7973 0.6464 0.7885 0.1600 0.7931 0.6068 0.1919 0.7034 0.1651 0.7136 0.6444 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 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.007831915 -781.620158726943 -5.64302 5.06809 -0.57493 -8.03057 7.56072 -0.46985 -5.87284 5.03128 -0.84156 1.12229 2.85263 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:.4398,.6844,.3587;-.8608,1.0687,.6279;1.2307,1.7894,.0586;.9827,-.0367,1.4148;.455,-.2196,-.8643;.0417,-1.1614,-.7671;.0648,.2363,-1.6854;2.1585,2.8566,-2.8493;-1.6357,-.3396,3.0174;-1.3031,-3.9149,1.9772;-.5021,1.0814,-2.8476;.1297,1.8395,-2.8784;-.5959,-2.4974,-.7346;-1.3145,-2.5888,-1.3634;-1.3449,1.4627,-2.5872;-.9702,-2.7673,.1505;-1.0084,-1.0577,3.1258;-.2025,-.7265,2.7069;1.2899,3.0366,-2.4827;1.3689,2.8524,-1.5361;-1.653,-3.1258,1.5601;-1.4756,-2.3848,2.1872; 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 663.4327032581 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 2.086e-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:.4398,.6844,.3587;-.8608,1.0687,.6279;1.2307,1.7894,.0586;.9827,-.0367,1.4148;.455,-.2196,-.8643;.0417,-1.1614,-.7671;.0648,.2363,-1.6854;2.1585,2.8566,-2.8493;-1.6357,-.3396,3.0174;-1.3031,-3.9149,1.9772;-.5021,1.0814,-2.8476;.1297,1.8395,-2.8784;-.5959,-2.4974,-.7346;-1.3145,-2.5888,-1.3634;-1.3449,1.4627,-2.5872;-.9702,-2.7673,.1505;-1.0084,-1.0577,3.1258;-.2025,-.7265,2.7069;1.2899,3.0366,-2.4827;1.3689,2.8524,-1.5361;-1.653,-3.1258,1.5601;-1.4756,-2.3848,2.1872; -781.68858121 663.43270326 -1445.12128447 -2405.76473292 960.64344845 -1558.71506357 777.02648236 2.00599992 45.999965905454 45.999965905454 91.999931810908 -49.234349464970 -4.185964718883 -53.420314183853 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 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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 0.0000 -681.7502 -681.7133 -681.4747 -531.3875 -530.9880 -530.9171 -530.7596 -530.6193 -530.4689 -192.3229 -35.7085 -34.4788 -34.3107 -31.7359 -31.1276 -30.9060 -30.7005 -30.5655 -30.1816 -17.8520 -17.6953 -16.9305 -16.7592 -16.7088 -16.4608 -16.3988 -15.9462 -15.2639 -15.0939 -13.8630 -13.3868 -13.1716 -13.0793 -12.7528 -12.5719 -12.3391 -12.2242 -11.9810 -11.7072 -11.5008 -11.3309 -10.8254 -10.5923 -10.5576 -10.4260 -10.2893 2.7052 3.0660 3.7700 3.9797 4.3736 5.7093 6.1497 6.7874 7.5549 7.7728 7.9895 8.6500 8.9006 9.1775 10.0064 10.5765 11.1386 13.2000 13.9304 15.0366 21.6618 22.0164 22.5622 23.1306 23.5708 23.6778 24.2986 24.6004 24.7087 25.3108 25.5863 26.0192 26.1529 26.8167 27.3031 27.8690 28.1280 28.4879 29.7408 30.0869 30.3489 30.9561 31.0636 31.6744 31.9044 32.2231 32.3569 32.5785 32.6846 32.9908 33.2710 33.4697 33.7279 34.0308 34.2715 34.8360 35.0970 35.8978 36.2146 36.7734 37.0671 37.5808 37.6903 39.7179 40.6001 40.9865 42.2068 45.2578 45.6933 46.1938 47.1878 47.4106 47.5302 47.6710 47.7368 47.8113 47.9595 48.0489 48.1385 48.2643 48.4886 48.5713 48.6969 48.7469 48.9505 49.1760 49.5487 49.5701 50.0750 51.8530 52.0653 52.4375 52.7994 53.5069 53.7534 55.1728 56.5219 59.6417 66.1416 66.4838 67.1358 67.3574 67.7800 68.9229 69.0699 69.4971 69.8621 73.1151 73.6553 73.8500 74.8962 75.4688 76.7310 79.6067 81.9131 88.4095 88.9907 89.3025 270.3327 687.6866 688.6039 692.1036 693.6435 695.6939 698.0046 890.6494 891.3033 899.4765 -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 0.731879 -0.381216 -0.382150 -0.382383 -0.807197 0.524084 0.505286 0.433319 0.437932 0.428008 -0.861802 0.466106 -0.880702 0.431352 0.437836 0.475977 -0.853384 0.470869 -0.847067 0.464575 -0.875635 0.464313 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 4.2681 9.3812 9.3821 9.3824 8.8072 0.4759 0.4947 0.5667 0.5621 0.5720 8.8618 0.5339 8.8807 0.5686 0.5622 0.5240 8.8534 0.5291 8.8471 0.5354 8.8756 0.5357 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 0.7319 -0.3812 -0.3821 -0.3824 -0.8072 0.5241 0.5053 0.4333 0.4379 0.4280 -0.8618 0.4661 -0.8807 0.4314 0.4378 0.4760 -0.8534 0.4709 -0.8471 0.4646 -0.8756 0.4643 3.6178 1.0272 1.0319 1.0337 1.8286 0.7473 0.7674 0.7936 0.7920 0.7977 1.6996 0.8067 1.6689 0.7950 0.7903 0.8008 1.6993 0.7904 1.6970 0.7935 1.6656 0.8093 3.6178 1.0272 1.0319 1.0337 1.8286 0.7473 0.7674 0.7936 0.7920 0.7977 1.6996 0.8067 1.6689 0.7950 0.7903 0.8008 1.6993 0.7904 1.6970 0.7935 1.6656 0.8093 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9837 0.9196 0.9105 0.7158 0.5122 0.5471 0.2274 0.2134 0.7944 0.7879 0.7974 0.6467 0.7884 0.1601 0.7930 0.6068 0.1919 0.7034 0.1650 0.7133 0.6443 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 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.007832663 -781.620151456221 -5.54172 4.96705 -0.57466 -8.04644 7.56803 -0.47841 -5.84336 5.02499 -0.81836 1.10853 2.81765 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:.4441,.6864,.3612;-.8545,1.077,.631;1.2399,1.7873,.0594;.9845,-.0357,1.4172;.454,-.2184,-.8602;.0415,-1.1605,-.7636;.064,.2369,-1.6817;2.1537,2.8595,-2.852;-1.6356,-.3382,3.0103;-1.3048,-3.9167,1.976;-.5012,1.0781,-2.8479;.1282,1.8382,-2.8784;-.5962,-2.497,-.734;-1.3128,-2.5881,-1.3652;-1.3458,1.4575,-2.5909;-.9725,-2.7681,.1502;-1.0109,-1.0582,3.1239;-.202,-.7294,2.7084;1.2859,3.0372,-2.4833;1.368,2.8541,-1.537;-1.655,-3.1275,1.5592;-1.4775,-2.3867,2.1865; 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 663.3322638014 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 2.085e-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:.4441,.6864,.3612;-.8545,1.077,.631;1.2399,1.7873,.0594;.9845,-.0357,1.4172;.454,-.2184,-.8602;.0415,-1.1605,-.7636;.064,.2369,-1.6817;2.1537,2.8595,-2.852;-1.6356,-.3382,3.0103;-1.3048,-3.9167,1.976;-.5012,1.0781,-2.8479;.1282,1.8382,-2.8784;-.5962,-2.497,-.734;-1.3128,-2.5881,-1.3652;-1.3458,1.4575,-2.5909;-.9725,-2.7681,.1502;-1.0109,-1.0582,3.1239;-.202,-.7294,2.7084;1.2859,3.0372,-2.4833;1.368,2.8541,-1.537;-1.655,-3.1275,1.5592;-1.4775,-2.3867,2.1865; -781.68854958 663.33226380 -1445.02081338 -2405.56567608 960.54486270 -1558.71706157 777.02851200 2.00599725 45.999968531032 45.999968531032 91.999937062064 -49.234619696037 -4.185974034198 -53.420593730235 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 -681.7478 -681.7071 -681.4707 -531.3833 -530.9883 -530.9191 -530.7579 -530.6213 -530.4717 -192.3148 -35.7063 -34.4754 -34.3063 -31.7366 -31.1311 -30.9062 -30.7018 -30.5658 -30.1817 -17.8556 -17.6947 -16.9325 -16.7598 -16.7119 -16.4595 -16.3961 -15.9468 -15.2628 -15.0905 -13.8602 -13.3898 -13.1699 -13.0766 -12.7502 -12.5707 -12.3368 -12.2227 -11.9800 -11.7072 -11.4965 -11.3265 -10.8272 -10.5940 -10.5568 -10.4275 -10.2900 2.7040 3.0651 3.7685 3.9802 4.3710 5.7086 6.1465 6.7843 7.5621 7.7719 7.9932 8.6458 8.9016 9.1739 10.0040 10.5811 11.1486 13.2109 13.9439 15.0443 21.6638 22.0176 22.5591 23.1328 23.5648 23.6815 24.3005 24.5986 24.7077 25.3123 25.5810 26.0252 26.1592 26.8147 27.3023 27.8627 28.1336 28.4821 29.7452 30.0952 30.3511 30.9546 31.0638 31.6692 31.9016 32.2224 32.3548 32.5771 32.6816 32.9921 33.2711 33.4672 33.7257 34.0254 34.2627 34.8316 35.0959 35.9030 36.2250 36.7720 37.0668 37.5873 37.6963 39.7340 40.6059 40.9949 42.2095 45.2698 45.6993 46.2120 47.1855 47.4128 47.5249 47.6705 47.7362 47.8130 47.9637 48.0511 48.1362 48.2658 48.4894 48.5697 48.6938 48.7454 48.9626 49.1742 49.5440 49.5703 50.0665 51.8536 52.0770 52.4353 52.7978 53.4974 53.7471 55.1871 56.5180 59.6685 66.1299 66.4775 67.1179 67.3617 67.7934 68.9221 69.0719 69.5053 69.8713 73.1133 73.6302 73.8579 74.8858 75.4762 76.7329 79.6196 81.9287 88.4162 89.0001 89.3180 270.3545 687.6822 688.5939 692.0949 693.6430 695.6899 698.0016 890.6552 891.3140 899.4846 -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 0.731317 -0.381333 -0.382191 -0.382081 -0.806792 0.524032 0.505296 0.433404 0.438039 0.428029 -0.861822 0.466165 -0.880802 0.431298 0.437708 0.475943 -0.853223 0.470687 -0.847063 0.464638 -0.875559 0.464311 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 4.2687 9.3813 9.3822 9.3821 8.8068 0.4760 0.4947 0.5666 0.5620 0.5720 8.8618 0.5338 8.8808 0.5687 0.5623 0.5241 8.8532 0.5293 8.8471 0.5354 8.8756 0.5357 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 0.7313 -0.3813 -0.3822 -0.3821 -0.8068 0.5240 0.5053 0.4334 0.4380 0.4280 -0.8618 0.4662 -0.8808 0.4313 0.4377 0.4759 -0.8532 0.4707 -0.8471 0.4646 -0.8756 0.4643 3.6186 1.0270 1.0318 1.0339 1.8289 0.7475 0.7675 0.7935 0.7919 0.7977 1.6995 0.8066 1.6687 0.7951 0.7904 0.8008 1.6995 0.7905 1.6970 0.7934 1.6657 0.8093 3.6186 1.0270 1.0318 1.0339 1.8289 0.7475 0.7675 0.7935 0.7919 0.7977 1.6995 0.8066 1.6687 0.7951 0.7904 0.8008 1.6995 0.7905 1.6970 0.7934 1.6657 0.8093 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9835 0.9198 0.9111 0.7162 0.5123 0.5470 0.2274 0.2134 0.7944 0.7878 0.7973 0.6467 0.7886 0.1601 0.7930 0.6068 0.1920 0.7038 0.1649 0.7134 0.6444 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 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.007829494 -781.620154942069 -5.58257 5.00560 -0.57696 -8.06447 7.58393 -0.48053 -5.86703 5.04031 -0.82671 1.11680 2.83869 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:.4441,.6864,.3612;-.8545,1.077,.631;1.2399,1.7873,.0594;.9845,-.0357,1.4172;.454,-.2184,-.8602;.0415,-1.1605,-.7636;.064,.2369,-1.6817;2.1537,2.8595,-2.852;-1.6356,-.3382,3.0103;-1.3048,-3.9167,1.976;-.5012,1.0781,-2.8479;.1282,1.8382,-2.8784;-.5962,-2.497,-.734;-1.3128,-2.5881,-1.3652;-1.3458,1.4575,-2.5909;-.9725,-2.7681,.1502;-1.0109,-1.0582,3.1239;-.202,-.7294,2.7084;1.2859,3.0372,-2.4833;1.368,2.8541,-1.537;-1.655,-3.1275,1.5592;-1.4775,-2.3867,2.1865; 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 663.3322638014 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 2.085e-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 0.016 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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