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:.6687,.5743,.294;.533,.054,1.5761;.7949,1.9569,.3194;1.7311,-.0189,-.3648;-.6202,.2548,-.457;-.7312,-.7587,-.6414;-.7144,.7788,-1.3235;2.3982,1.8331,-2.4074;-2.4973,-3.6623,1.3285;-.7694,-.818,2.6654;-.7024,1.6166,-2.6222;.2049,2.0005,-2.6715;-.7822,-2.2115,-.8532;-1.099,-2.7025,-.0448;-1.3056,2.3631,-2.5834;.1121,-2.5217,-1.0195;-1.5695,-3.4207,1.3329;-1.4598,-2.772,2.0654;1.8115,2.5941,-2.3543;1.7214,2.752,-1.4059;-1.2251,-1.5009,3.178;-.6173,-1.7292,3.8842; 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 661.0664593766 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 2.101e-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 0.022 sec Total time needed 0.032 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:.6687,.5743,.294;.533,.054,1.5761;.7949,1.9569,.3194;1.7311,-.0189,-.3648;-.6202,.2548,-.457;-.7312,-.7587,-.6414;-.7144,.7788,-1.3235;2.3982,1.8331,-2.4074;-2.4973,-3.6623,1.3285;-.7694,-.818,2.6654;-.7024,1.6166,-2.6222;.2049,2.0005,-2.6715;-.7822,-2.2115,-.8532;-1.099,-2.7025,-.0448;-1.3056,2.3631,-2.5834;.1121,-2.5217,-1.0195;-1.5695,-3.4207,1.3329;-1.4598,-2.772,2.0654;1.8115,2.5941,-2.3543;1.7214,2.752,-1.4059;-1.2251,-1.5009,3.178;-.6173,-1.7292,3.8842; -781.68798509 661.06645938 -1442.75444446 -2401.18008988 958.42564541 -1558.69453227 777.00654718 2.00602497 45.999964140038 45.999964140038 91.999928280077 -49.230704364295 -4.184558066035 -53.415262430330 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 -681.6871 -681.5895 -681.4224 -531.2896 -530.8883 -530.8861 -530.7802 -530.7395 -530.4953 -192.2359 -35.6180 -34.3924 -34.2355 -31.6372 -31.0524 -30.9369 -30.7104 -30.5324 -30.2129 -17.6710 -17.6082 -16.7755 -16.7370 -16.6503 -16.5632 -16.4645 -15.8359 -15.2266 -15.0127 -13.7563 -13.4056 -13.1743 -12.8413 -12.6548 -12.5373 -12.4894 -12.0274 -11.9687 -11.7268 -11.4412 -11.2116 -10.7867 -10.5781 -10.5224 -10.4692 -10.3474 2.7711 3.0387 3.7720 4.0402 4.3185 5.5515 5.9504 6.7894 7.4833 7.8441 7.9645 8.4253 8.9257 9.2375 10.1152 10.5466 11.3523 13.2643 13.7940 15.0947 21.8400 22.3177 22.4656 23.1668 23.2880 23.4995 23.9988 24.9311 25.0689 25.2084 25.5811 26.2589 26.5499 26.6543 27.2854 27.5743 28.2226 28.4191 29.5577 30.0093 30.5497 30.8380 31.1555 31.2548 31.8468 31.9855 32.1516 32.5134 32.6805 33.2787 33.4508 33.5849 33.9027 34.3361 34.5414 35.1261 35.3398 35.7314 36.2704 36.6819 36.8586 37.4998 37.7856 39.5122 40.1746 41.1592 42.1663 45.4204 45.7701 45.9564 46.8401 47.3870 47.6336 47.7496 47.7745 47.9300 47.9381 48.1369 48.1645 48.3513 48.4536 48.4876 48.5734 48.7143 48.9374 49.0072 49.2214 49.4784 50.5960 51.6707 51.6755 52.8355 53.0451 53.3229 54.2413 55.1095 57.0354 59.5381 65.2169 66.5480 67.0142 67.8285 67.9936 68.6803 68.8551 69.2959 70.0966 72.3706 73.2488 73.8740 74.7153 75.4942 76.5387 79.5435 82.2771 88.6895 89.0090 89.0660 270.3843 687.6070 688.2120 691.7403 693.5604 695.3767 698.2208 890.7425 891.4067 899.7539 -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 0.725315 -0.381470 -0.386765 -0.383017 -0.811537 0.519734 0.510757 0.441672 0.427590 0.467367 -0.861798 0.464393 -0.876839 0.473791 0.435156 0.440823 -0.871933 0.461695 -0.833697 0.458644 -0.852000 0.432118 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 4.2747 9.3815 9.3868 9.3830 8.8115 0.4803 0.4892 0.5583 0.5724 0.5326 8.8618 0.5356 8.8768 0.5262 0.5648 0.5592 8.8719 0.5383 8.8337 0.5414 8.8520 0.5679 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 0.7253 -0.3815 -0.3868 -0.3830 -0.8115 0.5197 0.5108 0.4417 0.4276 0.4674 -0.8618 0.4644 -0.8768 0.4738 0.4352 0.4408 -0.8719 0.4617 -0.8337 0.4586 -0.8520 0.4321 3.6300 1.0352 1.0234 1.0237 1.8268 0.7493 0.7631 0.7895 0.7979 0.7925 1.6945 0.8082 1.6827 0.8021 0.7921 0.7887 1.6675 0.8107 1.7201 0.7920 1.6896 0.7942 3.6300 1.0352 1.0234 1.0237 1.8268 0.7493 0.7631 0.7895 0.7979 0.7925 1.6945 0.8082 1.6827 0.8021 0.7921 0.7887 1.6675 0.8107 1.7201 0.7920 1.6896 0.7942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9199 0.9323 0.9774 0.7115 0.5140 0.5458 0.2300 0.2119 0.7840 0.7978 0.7097 0.6506 0.7910 0.1563 0.6137 0.7840 0.1868 0.6519 0.1585 0.7382 0.7955 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 13 16 16 17 17 20 18 19 20 21 -0.007805319 -781.620737862595 -8.34385 7.82498 -0.51887 -7.05899 6.56937 -0.48963 -3.76191 3.77262 0.01071 0.71350 1.81357 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:.6695,.5737,.2957;.5286,.0551,1.5783;.7944,1.9553,.3223;1.7376,-.018,-.3567;-.6149,.2525,-.4602;-.7265,-.7606,-.6446;-.7104,.7775,-1.3259;2.3953,1.8349,-2.4094;-2.4969,-3.6588,1.3293;-.7667,-.8149,2.6674;-.7026,1.617,-2.6232;.2018,2.006,-2.6684;-.7835,-2.2133,-.8566;-1.0991,-2.7022,-.0469;-1.3089,2.3601,-2.5834;.1083,-2.5274,-1.0278;-1.5691,-3.4171,1.3324;-1.4593,-2.768,2.0645;1.8086,2.5941,-2.3512;1.7172,2.7405,-1.4021;-1.2242,-1.4971,3.178;-.6168,-1.7275,3.8837; 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 661.1374393726 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 2.098e-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:.6695,.5737,.2957;.5286,.0551,1.5783;.7944,1.9553,.3223;1.7376,-.018,-.3567;-.6149,.2525,-.4602;-.7265,-.7606,-.6446;-.7104,.7775,-1.3259;2.3953,1.8349,-2.4094;-2.4969,-3.6588,1.3293;-.7667,-.8149,2.6674;-.7026,1.617,-2.6232;.2018,2.006,-2.6684;-.7835,-2.2133,-.8566;-1.0991,-2.7022,-.0469;-1.3089,2.3601,-2.5834;.1083,-2.5274,-1.0278;-1.5691,-3.4171,1.3324;-1.4593,-2.768,2.0645;1.8086,2.5941,-2.3512;1.7172,2.7405,-1.4021;-1.2242,-1.4971,3.178;-.6168,-1.7275,3.8837; -781.68807044 661.13743937 -1442.82550981 -2401.30650242 958.48099261 -1558.70700154 777.01893110 2.00600904 45.999963223266 45.999963223266 91.999926446533 -49.232330067176 -4.184741778945 -53.417071846122 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 -681.6849 -681.5993 -681.4184 -531.2984 -530.8922 -530.8852 -530.7715 -530.7416 -530.4947 -192.2372 -35.6223 -34.3969 -34.2335 -31.6494 -31.0684 -30.9400 -30.7188 -30.5447 -30.2155 -17.6835 -17.6219 -16.7904 -16.7388 -16.6572 -16.5671 -16.4638 -15.8405 -15.2282 -15.0163 -13.7586 -13.4105 -13.1797 -12.8431 -12.6549 -12.5443 -12.4946 -12.0308 -11.9752 -11.7279 -11.4416 -11.2157 -10.7943 -10.5841 -10.5194 -10.4765 -10.3483 2.7752 3.0436 3.7725 4.0453 4.3192 5.5646 5.9687 6.7931 7.4899 7.8590 7.9655 8.4351 8.9280 9.2431 10.1149 10.5529 11.3574 13.2632 13.7903 15.1053 21.8480 22.3062 22.4620 23.1677 23.2847 23.4985 24.0013 24.9278 25.0728 25.2131 25.5796 26.2569 26.5602 26.6674 27.2849 27.5752 28.2352 28.4217 29.5504 30.0183 30.5531 30.8405 31.1524 31.2663 31.8489 32.0077 32.1537 32.5211 32.6742 33.2759 33.4481 33.5962 33.8943 34.3267 34.5403 35.1194 35.3489 35.7247 36.2683 36.6785 36.8642 37.5158 37.7872 39.5153 40.1945 41.1730 42.1795 45.4035 45.7862 45.9932 46.8375 47.3848 47.6312 47.7415 47.7732 47.9198 47.9340 48.1317 48.1660 48.3535 48.4550 48.4819 48.5737 48.7173 48.9446 49.0089 49.2121 49.4757 50.6032 51.6631 51.6878 52.8387 53.0444 53.3297 54.2204 55.0972 57.0098 59.5711 65.2813 66.5973 67.0116 67.8272 68.0290 68.6996 68.8590 69.2919 70.0986 72.4079 73.3059 73.9162 74.7269 75.5151 76.5572 79.5694 82.2980 88.6614 88.9902 89.1028 270.3959 687.6349 688.2393 691.7638 693.5887 695.3857 698.2150 890.7394 891.4028 899.7375 -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 0.724953 -0.381653 -0.385880 -0.383414 -0.811234 0.519978 0.510730 0.441526 0.427560 0.467498 -0.861787 0.464276 -0.876901 0.473975 0.435230 0.440757 -0.871984 0.461700 -0.833950 0.458934 -0.852232 0.431919 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 4.2750 9.3817 9.3859 9.3834 8.8112 0.4800 0.4893 0.5585 0.5724 0.5325 8.8618 0.5357 8.8769 0.5260 0.5648 0.5592 8.8720 0.5383 8.8340 0.5411 8.8522 0.5681 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 0.7250 -0.3817 -0.3859 -0.3834 -0.8112 0.5200 0.5107 0.4415 0.4276 0.4675 -0.8618 0.4643 -0.8769 0.4740 0.4352 0.4408 -0.8720 0.4617 -0.8340 0.4589 -0.8522 0.4319 3.6303 1.0349 1.0245 1.0232 1.8269 0.7491 0.7632 0.7895 0.7979 0.7926 1.6946 0.8083 1.6826 0.8020 0.7920 0.7887 1.6674 0.8108 1.7199 0.7919 1.6893 0.7943 3.6303 1.0349 1.0245 1.0232 1.8269 0.7491 0.7632 0.7895 0.7979 0.7926 1.6946 0.8083 1.6826 0.8020 0.7920 0.7887 1.6674 0.8108 1.7199 0.7919 1.6893 0.7943 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9191 0.9327 0.9771 0.7125 0.5136 0.5453 0.2302 0.2124 0.7843 0.7979 0.7091 0.6504 0.7909 0.1567 0.6135 0.7841 0.1867 0.6519 0.1586 0.7373 0.7957 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 13 16 16 17 17 20 18 19 20 21 -0.007805043 -781.620783744281 -8.35319 7.82799 -0.52520 -7.06469 6.56692 -0.49777 -3.79260 3.79316 0.00055 0.72361 1.83926 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:.671,.572,.2999;.519,.058,1.5845;.7923,1.9519,.3254;1.7489,-.0178,-.3403;-.6009,.2445,-.4682;-.7144,-.7676,-.6526;-.7018,.7728,-1.3316;2.3887,1.8441,-2.4152;-2.4956,-3.6458,1.3323;-.7589,-.8059,2.6707;-.7054,1.6165,-2.6244;.196,2.0102,-2.6687;-.7863,-2.2194,-.8679;-1.0989,-2.7022,-.054;-1.315,2.3559,-2.5818;.0977,-2.5466,-1.0538;-1.5674,-3.4052,1.3315;-1.4561,-2.754,2.0615;1.7959,2.5957,-2.3346;1.7096,2.7115,-1.3808;-1.2216,-1.4854,3.1794;-.6146,-1.7211,3.8836; 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 661.4817536178 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 2.089e-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 0.025 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:.671,.572,.2999;.519,.058,1.5845;.7923,1.9519,.3254;1.7489,-.0178,-.3403;-.6009,.2445,-.4682;-.7144,-.7676,-.6526;-.7018,.7728,-1.3316;2.3887,1.8441,-2.4152;-2.4956,-3.6458,1.3323;-.7589,-.8059,2.6707;-.7054,1.6165,-2.6244;.196,2.0102,-2.6687;-.7863,-2.2194,-.8679;-1.0989,-2.7022,-.054;-1.315,2.3559,-2.5818;.0977,-2.5466,-1.0538;-1.5674,-3.4052,1.3315;-1.4561,-2.754,2.0615;1.7959,2.5957,-2.3346;1.7096,2.7115,-1.3808;-1.2216,-1.4854,3.1794;-.6146,-1.7211,3.8836; -781.68836445 661.48175362 -1443.17011807 -2401.98405893 958.81394086 -1558.72053951 777.03217505 2.00599227 45.999958507719 45.999958507719 91.999917015438 -49.234226674987 -4.185119572943 -53.419346247930 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 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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 -681.6875 -681.6252 -681.4009 -531.3038 -530.8917 -530.8785 -530.7505 -530.7454 -530.4924 -192.2393 -35.6311 -34.4130 -34.2251 -31.6631 -31.0781 -30.9344 -30.7194 -30.5509 -30.2158 -17.7059 -17.6523 -16.8033 -16.7408 -16.6666 -16.5585 -16.4570 -15.8437 -15.2307 -15.0236 -13.7575 -13.4146 -13.1861 -12.8468 -12.6533 -12.5488 -12.4978 -12.0387 -11.9811 -11.7288 -11.4439 -11.2078 -10.8035 -10.5870 -10.5053 -10.4771 -10.3489 2.7865 3.0563 3.7728 4.0529 4.3226 5.5914 6.0122 6.8086 7.4954 7.8816 7.9595 8.4613 8.9467 9.2577 10.1172 10.5822 11.3728 13.2584 13.7827 15.1254 21.8787 22.2860 22.4532 23.1709 23.2788 23.4955 24.0026 24.9176 25.0698 25.2208 25.5679 26.2408 26.5683 26.6803 27.2861 27.5780 28.2525 28.4265 29.5578 30.0458 30.5607 30.8500 31.1476 31.3135 31.8638 32.0571 32.1661 32.5455 32.6576 33.2793 33.4377 33.6225 33.8793 34.2975 34.5579 35.1085 35.3650 35.7100 36.2463 36.6834 36.8749 37.5555 37.7794 39.5083 40.2530 41.2031 42.2082 45.4045 45.7887 46.0326 46.8435 47.3919 47.6359 47.7379 47.7783 47.9140 47.9317 48.1398 48.1758 48.3520 48.4665 48.4760 48.5842 48.7511 48.9562 49.0066 49.2132 49.4821 50.6223 51.6354 51.7352 52.8348 53.0511 53.3491 54.1815 55.0634 56.9799 59.6441 65.4069 66.7080 67.0000 67.8212 68.0499 68.7293 68.8667 69.2818 70.1081 72.4587 73.4331 73.9618 74.7477 75.5791 76.5857 79.6518 82.3561 88.6251 88.9269 89.1662 270.4331 687.7040 688.3047 691.7996 693.6150 695.4071 698.2118 890.7277 891.3829 899.7176 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 0.724886 -0.382319 -0.384174 -0.384214 -0.810599 0.520544 0.510920 0.440712 0.427505 0.467825 -0.862016 0.464427 -0.877021 0.474352 0.435461 0.440533 -0.872154 0.461611 -0.835175 0.460241 -0.852793 0.431446 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 4.2751 9.3823 9.3842 9.3842 8.8106 0.4795 0.4891 0.5593 0.5725 0.5322 8.8620 0.5356 8.8770 0.5256 0.5645 0.5595 8.8722 0.5384 8.8352 0.5398 8.8528 0.5686 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 0.7249 -0.3823 -0.3842 -0.3842 -0.8106 0.5205 0.5109 0.4407 0.4275 0.4678 -0.8620 0.4644 -0.8770 0.4744 0.4355 0.4405 -0.8722 0.4616 -0.8352 0.4602 -0.8528 0.4314 3.6301 1.0342 1.0271 1.0218 1.8267 0.7488 0.7633 0.7899 0.7979 0.7927 1.6947 0.8083 1.6824 0.8016 0.7918 0.7888 1.6671 0.8110 1.7189 0.7917 1.6889 0.7947 3.6301 1.0342 1.0271 1.0218 1.8267 0.7488 0.7633 0.7899 0.7979 0.7927 1.6947 0.8083 1.6824 0.8016 0.7918 0.7888 1.6671 0.8110 1.7189 0.7917 1.6889 0.7947 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9165 0.9323 0.9766 0.7154 0.5126 0.5439 0.2305 0.2136 0.7853 0.7979 0.7074 0.6499 0.7908 0.1572 0.6133 0.7845 0.1865 0.6517 0.1591 0.7339 0.7962 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 13 16 16 17 17 20 18 19 20 21 -0.007806868 -781.620828365630 -8.35513 7.83224 -0.52289 -7.07682 6.55867 -0.51815 -3.86454 3.83185 -0.03269 0.73686 1.87296 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:.6704,.5707,.3001;.5194,.0562,1.5846;.7908,1.9512,.3265;1.7482,-.0183,-.3403;-.6005,.2424,-.4688;-.7128,-.7695,-.6554;-.7025,.7727,-1.331;2.3923,1.8467,-2.4151;-2.4953,-3.6417,1.3329;-.758,-.8038,2.6704;-.7053,1.6153,-2.6239;.196,2.0113,-2.6651;-.7865,-2.221,-.8706;-1.0983,-2.7025,-.0555;-1.3171,2.3534,-2.5813;.0961,-2.5505,-1.0585;-1.5669,-3.4021,1.3316;-1.4545,-2.7508,2.0613;1.7962,2.596,-2.3325;1.7061,2.7087,-1.3783;-1.2211,-1.4832,3.1799;-.6143,-1.7191,3.8843; 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 661.5405522643 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 0.010 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:.6704,.5707,.3001;.5194,.0562,1.5846;.7908,1.9512,.3265;1.7482,-.0183,-.3403;-.6005,.2424,-.4688;-.7128,-.7695,-.6554;-.7025,.7727,-1.331;2.3923,1.8467,-2.4151;-2.4953,-3.6417,1.3329;-.758,-.8038,2.6704;-.7053,1.6153,-2.6239;.196,2.0113,-2.6651;-.7865,-2.221,-.8706;-1.0983,-2.7025,-.0555;-1.3171,2.3534,-2.5813;.0961,-2.5505,-1.0585;-1.5669,-3.4021,1.3316;-1.4545,-2.7508,2.0613;1.7962,2.596,-2.3325;1.7061,2.7087,-1.3783;-1.2211,-1.4832,3.1799;-.6143,-1.7191,3.8843; -781.68841037 661.54055226 -1443.22896263 -2402.10324962 958.87428699 -1558.71554939 777.02713903 2.00599885 45.999960241137 45.999960241137 91.999920482273 -49.233627708212 -4.185111750850 -53.418739459062 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 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-11.9814 -11.7277 -11.4453 -11.2064 -10.8013 -10.5867 -10.5027 -10.4774 -10.3478 2.7860 3.0555 3.7729 4.0483 4.3244 5.5909 6.0147 6.8094 7.4953 7.8793 7.9573 8.4615 8.9474 9.2582 10.1157 10.5861 11.3752 13.2592 13.7783 15.1239 21.8827 22.2897 22.4584 23.1709 23.2799 23.4958 24.0046 24.9171 25.0662 25.2205 25.5638 26.2416 26.5612 26.6701 27.2823 27.5774 28.2518 28.4244 29.5554 30.0432 30.5591 30.8522 31.1541 31.3223 31.8653 32.0582 32.1667 32.5443 32.6507 33.2793 33.4373 33.6225 33.8736 34.2946 34.5580 35.1051 35.3677 35.7116 36.2433 36.6830 36.8769 37.5548 37.7816 39.5043 40.2491 41.2040 42.2105 45.4069 45.7847 46.0301 46.8473 47.3970 47.6408 47.7388 47.7781 47.9127 47.9332 48.1398 48.1778 48.3541 48.4682 48.4794 48.5904 48.7627 48.9557 49.0082 49.2187 49.4850 50.6216 51.6326 51.7373 52.8335 53.0500 53.3502 54.1813 55.0567 56.9805 59.6499 65.4121 66.7136 66.9893 67.8235 68.0548 68.7383 68.8694 69.2787 70.1099 72.4461 73.4363 73.9466 74.7488 75.5823 76.5837 79.6596 82.3601 88.6329 88.9234 89.1553 270.4340 687.7050 688.3091 691.8074 693.6289 695.4131 698.2155 890.7231 891.3784 899.7155 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 0.725003 -0.382287 -0.384678 -0.383794 -0.810648 0.520630 0.510821 0.440747 0.427505 0.467910 -0.861866 0.464362 -0.876956 0.474380 0.435386 0.440487 -0.872250 0.461633 -0.835287 0.460340 -0.852861 0.431422 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 4.2750 9.3823 9.3847 9.3838 8.8106 0.4794 0.4892 0.5593 0.5725 0.5321 8.8619 0.5356 8.8770 0.5256 0.5646 0.5595 8.8723 0.5384 8.8353 0.5397 8.8529 0.5686 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 0.7250 -0.3823 -0.3847 -0.3838 -0.8106 0.5206 0.5108 0.4407 0.4275 0.4679 -0.8619 0.4644 -0.8770 0.4744 0.4354 0.4405 -0.8723 0.4616 -0.8353 0.4603 -0.8529 0.4314 3.6299 1.0343 1.0265 1.0223 1.8266 0.7487 0.7634 0.7899 0.7979 0.7926 1.6949 0.8083 1.6824 0.8015 0.7919 0.7888 1.6670 0.8111 1.7188 0.7917 1.6889 0.7947 3.6299 1.0343 1.0265 1.0223 1.8266 0.7487 0.7634 0.7899 0.7979 0.7926 1.6949 0.8083 1.6824 0.8015 0.7919 0.7888 1.6670 0.8111 1.7188 0.7917 1.6889 0.7947 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9164 0.9312 0.9773 0.7157 0.5123 0.5436 0.2307 0.2140 0.7853 0.7979 0.7071 0.6497 0.7908 0.1575 0.6132 0.7846 0.1865 0.6515 0.1593 0.7334 0.7962 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 13 16 16 17 17 20 18 19 20 21 -0.007807597 -781.620834685576 -8.35157 7.82897 -0.52260 -7.06700 6.54908 -0.51792 -3.86783 3.83282 -0.03501 0.73660 1.87228 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:.6685,.5648,.2988;.5207,.0514,1.584;.7853,1.9478,.3256;1.7459,-.0221,-.3408;-.6016,.2349,-.4698;-.7106,-.7771,-.6608;-.7049,.7681,-1.3306;2.401,1.8583,-2.4143;-2.4937,-3.6279,1.3341;-.7551,-.7967,2.6698;-.7056,1.6122,-2.62;.1975,2.0079,-2.659;-.7876,-2.2262,-.8799;-1.0963,-2.7037,-.0605;-1.3186,2.3501,-2.5778;.0912,-2.5621,-1.0729;-1.5645,-3.3919,1.3317;-1.4491,-2.7399,2.0608;1.7931,2.598,-2.3227;1.699,2.7039,-1.3676;-1.219,-1.4758,3.1809;-.6133,-1.7119,3.8864; 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 661.8801305377 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 0.009 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 0.025 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:.6685,.5648,.2988;.5207,.0514,1.584;.7853,1.9478,.3256;1.7459,-.0221,-.3408;-.6016,.2349,-.4698;-.7106,-.7771,-.6608;-.7049,.7681,-1.3306;2.401,1.8583,-2.4143;-2.4937,-3.6279,1.3341;-.7551,-.7967,2.6698;-.7056,1.6122,-2.62;.1975,2.0079,-2.659;-.7876,-2.2262,-.8799;-1.0963,-2.7037,-.0605;-1.3186,2.3501,-2.5778;.0912,-2.5621,-1.0729;-1.5645,-3.3919,1.3317;-1.4491,-2.7399,2.0608;1.7931,2.598,-2.3227;1.699,2.7039,-1.3676;-1.219,-1.4758,3.1809;-.6133,-1.7119,3.8864; -781.68854615 661.88013054 -1443.56867669 -2402.79894343 959.23026675 -1558.70713335 777.01858720 2.00601010 45.999962880549 45.999962880549 91.999925761098 -49.232608876989 -4.185192351000 -53.417801227989 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 -681.6926 -681.6215 -681.4028 -531.2953 -530.8953 -530.8740 -530.7479 -530.7437 -530.4861 -192.2391 -35.6302 -34.4068 -34.2337 -31.6548 -31.0589 -30.9200 -30.7049 -30.5323 -30.2086 -17.6993 -17.6512 -16.7990 -16.7348 -16.6681 -16.5598 -16.4486 -15.8390 -15.2310 -15.0204 -13.7561 -13.4054 -13.1779 -12.8468 -12.6519 -12.5401 -12.4856 -12.0345 -11.9752 -11.7208 -11.4457 -11.2039 -10.7943 -10.5835 -10.4956 -10.4728 -10.3441 2.7894 3.0582 3.7722 4.0432 4.3301 5.5985 6.0280 6.8196 7.4957 7.8801 7.9555 8.4683 8.9450 9.2686 10.1170 10.5977 11.3848 13.2667 13.7667 15.1183 21.8970 22.2937 22.4669 23.1684 23.2828 23.5044 24.0104 24.9148 25.0584 25.2178 25.5550 26.2335 26.5423 26.6443 27.2743 27.5774 28.2488 28.4233 29.5638 30.0430 30.5580 30.8642 31.1742 31.3539 31.8751 32.0621 32.1752 32.5446 32.6318 33.2879 33.4348 33.6247 33.8685 34.2997 34.5678 35.1092 35.3832 35.7101 36.2175 36.6899 36.8858 37.5566 37.7922 39.5012 40.2465 41.2075 42.2181 45.4054 45.7771 46.0304 46.8587 47.4125 47.6516 47.7497 47.7816 47.9156 47.9377 48.1488 48.1835 48.3608 48.4713 48.4937 48.5984 48.7832 48.9633 49.0184 49.2330 49.4977 50.6198 51.6300 51.7437 52.8280 53.0484 53.3576 54.1906 55.0358 56.9807 59.6692 65.4308 66.7300 66.9682 67.8260 68.0406 68.7600 68.8788 69.2779 70.1224 72.4489 73.4532 73.9266 74.7613 75.6078 76.5792 79.6964 82.3717 88.6532 88.9236 89.1275 270.4365 687.7114 688.3238 691.8201 693.6483 695.4339 698.2396 890.7128 891.3724 899.7065 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 0.725243 -0.382107 -0.386557 -0.382358 -0.810734 0.520699 0.510934 0.440700 0.427479 0.468250 -0.862122 0.464650 -0.876826 0.474480 0.435453 0.440422 -0.872493 0.461740 -0.836028 0.460929 -0.853182 0.431428 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 4.2748 9.3821 9.3866 9.3824 8.8107 0.4793 0.4891 0.5593 0.5725 0.5317 8.8621 0.5354 8.8768 0.5255 0.5645 0.5596 8.8725 0.5383 8.8360 0.5391 8.8532 0.5686 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 0.7252 -0.3821 -0.3866 -0.3824 -0.8107 0.5207 0.5109 0.4407 0.4275 0.4683 -0.8621 0.4646 -0.8768 0.4745 0.4355 0.4404 -0.8725 0.4617 -0.8360 0.4609 -0.8532 0.4314 3.6295 1.0348 1.0243 1.0242 1.8264 0.7485 0.7632 0.7899 0.7979 0.7924 1.6947 0.8080 1.6826 0.8012 0.7919 0.7889 1.6666 0.8111 1.7180 0.7916 1.6888 0.7947 3.6295 1.0348 1.0243 1.0242 1.8264 0.7485 0.7632 0.7899 0.7979 0.7924 1.6947 0.8080 1.6826 0.8012 0.7919 0.7889 1.6666 0.8111 1.7180 0.7916 1.6888 0.7947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9162 0.9274 0.9796 0.7168 0.5116 0.5430 0.2311 0.2145 0.7855 0.7979 0.7062 0.6488 0.7907 0.1579 0.6128 0.7847 0.1867 0.6508 0.1600 0.7317 0.7961 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 13 16 16 17 17 20 18 19 20 21 -0.007812715 -781.620825631008 -8.32886 7.81911 -0.50975 -7.02877 6.51065 -0.51812 -3.86719 3.82255 -0.04465 0.72821 1.85096 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:.668,.5632,.2983;.5202,.0498,1.5834;.7842,1.9463,.3252;1.7457,-.0229,-.3416;-.6024,.2334,-.4699;-.7107,-.7787,-.6621;-.705,.7671,-1.3306;2.3998,1.8603,-2.4128;-2.4931,-3.6254,1.3339;-.7543,-.7957,2.6703;-.7044,1.6117,-2.6192;.1982,2.0071,-2.6585;-.7883,-2.2273,-.8809;-1.0964,-2.7036,-.0607;-1.3168,2.3496,-2.5767;.0904,-2.5635,-1.0745;-1.5636,-3.3903,1.3317;-1.4481,-2.738,2.0606;1.7921,2.5992,-2.3215;1.6984,2.7043,-1.3665;-1.2185,-1.4743,3.1808;-.6131,-1.7104,3.8865; 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 661.9970989526 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 2.083e-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:.668,.5632,.2983;.5202,.0498,1.5834;.7842,1.9463,.3252;1.7457,-.0229,-.3416;-.6024,.2334,-.4699;-.7107,-.7787,-.6621;-.705,.7671,-1.3306;2.3998,1.8603,-2.4128;-2.4931,-3.6254,1.3339;-.7543,-.7957,2.6703;-.7044,1.6117,-2.6192;.1982,2.0071,-2.6585;-.7883,-2.2273,-.8809;-1.0964,-2.7036,-.0607;-1.3168,2.3496,-2.5767;.0904,-2.5635,-1.0745;-1.5636,-3.3903,1.3317;-1.4481,-2.738,2.0606;1.7921,2.5992,-2.3215;1.6984,2.7043,-1.3665;-1.2185,-1.4743,3.1808;-.6131,-1.7104,3.8865; -781.68856918 661.99709895 -1443.68566814 -2403.02823682 959.34256868 -1558.71202083 777.02345165 2.00600383 45.999963826736 45.999963826736 91.999927653472 -49.233264958144 -4.185283194399 -53.418548152543 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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-11.9758 -11.7210 -11.4467 -11.2055 -10.7948 -10.5840 -10.4955 -10.4726 -10.3445 2.7923 3.0615 3.7725 4.0493 4.3307 5.6029 6.0326 6.8227 7.4957 7.8879 7.9580 8.4718 8.9473 9.2739 10.1200 10.5991 11.3848 13.2684 13.7633 15.1177 21.8967 22.2915 22.4633 23.1663 23.2808 23.5037 24.0101 24.9135 25.0617 25.2195 25.5573 26.2341 26.5471 26.6502 27.2752 27.5788 28.2539 28.4243 29.5638 30.0439 30.5595 30.8673 31.1758 31.3563 31.8767 32.0666 32.1786 32.5469 32.6286 33.2901 33.4374 33.6291 33.8696 34.3039 34.5721 35.1111 35.3902 35.7127 36.2186 36.6895 36.8879 37.5593 37.7912 39.5060 40.2481 41.2101 42.2199 45.4042 45.7769 46.0284 46.8580 47.4116 47.6493 47.7459 47.7813 47.9146 47.9360 48.1483 48.1833 48.3631 48.4711 48.4936 48.5972 48.7789 48.9649 49.0188 49.2340 49.4984 50.6208 51.6288 51.7434 52.8277 53.0484 53.3597 54.1949 55.0329 56.9787 59.6702 65.4469 66.7443 66.9719 67.8302 68.0514 68.7647 68.8770 69.2832 70.1243 72.4720 73.4774 73.9564 74.7712 75.6147 76.5959 79.7018 82.3739 88.6525 88.9199 89.1307 270.4380 687.7201 688.3337 691.8306 693.6588 695.4450 698.2455 890.7127 891.3711 899.7054 -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 0.725154 -0.382115 -0.386565 -0.382350 -0.810716 0.520669 0.510960 0.440685 0.427481 0.468307 -0.862132 0.464685 -0.876814 0.474528 0.435455 0.440411 -0.872486 0.461770 -0.835994 0.460883 -0.853198 0.431384 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 4.2748 9.3821 9.3866 9.3823 8.8107 0.4793 0.4890 0.5593 0.5725 0.5317 8.8621 0.5353 8.8768 0.5255 0.5645 0.5596 8.8725 0.5382 8.8360 0.5391 8.8532 0.5686 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 0.7252 -0.3821 -0.3866 -0.3823 -0.8107 0.5207 0.5110 0.4407 0.4275 0.4683 -0.8621 0.4647 -0.8768 0.4745 0.4355 0.4404 -0.8725 0.4618 -0.8360 0.4609 -0.8532 0.4314 3.6296 1.0348 1.0243 1.0242 1.8264 0.7485 0.7631 0.7899 0.7978 0.7924 1.6947 0.8080 1.6826 0.8012 0.7919 0.7889 1.6667 0.8111 1.7181 0.7917 1.6888 0.7948 3.6296 1.0348 1.0243 1.0242 1.8264 0.7485 0.7631 0.7899 0.7978 0.7924 1.6947 0.8080 1.6826 0.8012 0.7919 0.7889 1.6667 0.8111 1.7181 0.7917 1.6888 0.7948 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9160 0.9274 0.9796 0.7170 0.5114 0.5430 0.2313 0.2144 0.7855 0.7979 0.7060 0.6488 0.7907 0.1580 0.6126 0.7847 0.1868 0.6507 0.1601 0.7318 0.7962 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 13 16 16 17 17 20 18 19 20 21 -0.007815215 -781.620825637008 -8.32284 7.81503 -0.50781 -7.01691 6.49999 -0.51692 -3.86234 3.81824 -0.04410 0.72596 1.84525 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:.668,.5632,.2983;.5202,.0498,1.5834;.7842,1.9463,.3252;1.7457,-.0229,-.3416;-.6024,.2334,-.4699;-.7107,-.7787,-.6621;-.705,.7671,-1.3306;2.3998,1.8603,-2.4128;-2.4931,-3.6254,1.3339;-.7543,-.7957,2.6703;-.7044,1.6117,-2.6192;.1982,2.0071,-2.6585;-.7883,-2.2273,-.8809;-1.0964,-2.7036,-.0607;-1.3168,2.3496,-2.5767;.0904,-2.5635,-1.0745;-1.5636,-3.3903,1.3317;-1.4481,-2.738,2.0606;1.7921,2.5992,-2.3215;1.6984,2.7043,-1.3665;-1.2185,-1.4743,3.1808;-.6131,-1.7104,3.8865; 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 661.9970989526 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 2.083e-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 0.015 sec Total time needed 0.025 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:.668,.5632,.2983;.5202,.0498,1.5834;.7842,1.9463,.3252;1.7457,-.0229,-.3416;-.6024,.2334,-.4699;-.7107,-.7787,-.6621;-.705,.7671,-1.3306;2.3998,1.8603,-2.4128;-2.4931,-3.6254,1.3339;-.7543,-.7957,2.6703;-.7044,1.6117,-2.6192;.1982,2.0071,-2.6585;-.7883,-2.2273,-.8809;-1.0964,-2.7036,-.0607;-1.3168,2.3496,-2.5767;.0904,-2.5635,-1.0745;-1.5636,-3.3903,1.3317;-1.4481,-2.738,2.0606;1.7921,2.5992,-2.3215;1.6984,2.7043,-1.3665;-1.2185,-1.4743,3.1808;-.6131,-1.7104,3.8865; -781.68858270 661.99709895 -1443.68568166 -2403.02900042 959.34331876 -1558.71288455 777.02430184 2.00600275 45.999963827596 45.999963827596 91.999927655193 -49.233289704423 -4.185284224549 -53.418573928972 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 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-11.9760 -11.7211 -11.4468 -11.2055 -10.7955 -10.5845 -10.4962 -10.4732 -10.3443 2.7921 3.0612 3.7724 4.0489 4.3307 5.6027 6.0324 6.8226 7.4957 7.8875 7.9579 8.4716 8.9472 9.2739 10.1200 10.5992 11.3849 13.2684 13.7633 15.1177 21.8967 22.2913 22.4630 23.1664 23.2806 23.5035 24.0098 24.9133 25.0612 25.2192 25.5571 26.2336 26.5469 26.6498 27.2749 27.5786 28.2536 28.4242 29.5634 30.0437 30.5592 30.8671 31.1754 31.3557 31.8762 32.0663 32.1783 32.5469 32.6285 33.2901 33.4374 33.6290 33.8694 34.3035 34.5719 35.1110 35.3900 35.7126 36.2184 36.6895 36.8879 37.5593 37.7911 39.5058 40.2481 41.2100 42.2199 45.4042 45.7768 46.0284 46.8575 47.4111 47.6488 47.7452 47.7810 47.9142 47.9360 48.1479 48.1829 48.3625 48.4711 48.4931 48.5969 48.7781 48.9648 49.0186 49.2339 49.4982 50.6205 51.6286 51.7435 52.8274 53.0483 53.3594 54.1946 55.0328 56.9786 59.6704 65.4461 66.7440 66.9719 67.8300 68.0507 68.7646 68.8771 69.2831 70.1243 72.4711 73.4769 73.9556 74.7712 75.6148 76.5959 79.7020 82.3741 88.6524 88.9199 89.1307 270.4379 687.7180 688.3324 691.8295 693.6565 695.4448 698.2462 890.7126 891.3710 899.7053 -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 0.725149 -0.382118 -0.386562 -0.382353 -0.810689 0.520663 0.510961 0.440705 0.427479 0.468320 -0.862182 0.464707 -0.876814 0.474527 0.435477 0.440409 -0.872482 0.461772 -0.836038 0.460901 -0.853227 0.431396 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 4.2749 9.3821 9.3866 9.3824 8.8107 0.4793 0.4890 0.5593 0.5725 0.5317 8.8622 0.5353 8.8768 0.5255 0.5645 0.5596 8.8725 0.5382 8.8360 0.5391 8.8532 0.5686 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 0.7251 -0.3821 -0.3866 -0.3824 -0.8107 0.5207 0.5110 0.4407 0.4275 0.4683 -0.8622 0.4647 -0.8768 0.4745 0.4355 0.4404 -0.8725 0.4618 -0.8360 0.4609 -0.8532 0.4314 3.6296 1.0348 1.0243 1.0242 1.8265 0.7485 0.7631 0.7899 0.7978 0.7924 1.6947 0.8080 1.6826 0.8012 0.7918 0.7889 1.6667 0.8111 1.7181 0.7917 1.6888 0.7948 3.6296 1.0348 1.0243 1.0242 1.8265 0.7485 0.7631 0.7899 0.7978 0.7924 1.6947 0.8080 1.6826 0.8012 0.7918 0.7889 1.6667 0.8111 1.7181 0.7917 1.6888 0.7948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9160 0.9274 0.9796 0.7170 0.5114 0.5430 0.2313 0.2144 0.7855 0.7979 0.7060 0.6488 0.7907 0.1580 0.6126 0.7847 0.1868 0.6507 0.1601 0.7318 0.7961 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 13 16 16 17 17 20 18 19 20 21 -0.007815215 -781.620839157760 -8.32284 7.81502 -0.50781 -7.01691 6.49999 -0.51692 -3.86234 3.81830 -0.04404 0.72596 1.84524