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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5126,-.0278,-.3816;.1936,-1.0029,.3014;-1.469,.5594,.4153;.3649,.9511,-.8973;-1.1583,-.7051,-1.5714;-2.0149,-1.4197,-1.3325;1.9042,1.1187,-.4656;1.8421,-.991,1.6452;3.5252,3.8615,1.3661;-3.3376,-.4805,1.4608;2.8221,1.1056,-.0863;3.1227,2.0402,.1892;-2.9775,-2.1591,-1.017;-3.3972,-1.8474,-.1555;2.8472,.4146,.6915;-2.7481,-3.0909,-.9308;3.5681,3.4507,.4986;4.3046,3.8477,.0252;2.703,-.5701,1.7579;3.3528,-1.2756,1.8254;-3.8766,-1.2356,1.2094;-4.7951,-.9796,1.3281;-1.3982,-.1043,-2.2925; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 653.5015833422 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.952e-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 0.049 sec Total time needed 0.057 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5126,-.0278,-.3816;.1936,-1.0029,.3014;-1.469,.5594,.4153;.3649,.9511,-.8973;-1.1583,-.7051,-1.5714;-2.0149,-1.4197,-1.3325;1.9042,1.1187,-.4656;1.8421,-.991,1.6452;3.5252,3.8615,1.3661;-3.3376,-.4805,1.4608;2.8221,1.1056,-.0863;3.1227,2.0402,.1892;-2.9775,-2.1591,-1.017;-3.3972,-1.8474,-.1555;2.8472,.4146,.6915;-2.7481,-3.0909,-.9308;3.5681,3.4507,.4986;4.3046,3.8477,.0252;2.703,-.5701,1.7579;3.3528,-1.2756,1.8254;-3.8766,-1.2356,1.2094;-4.7951,-.9796,1.3281;-1.3982,-.1043,-2.2925; -782.04998653 653.50158334 -1435.55156988 -2372.78273004 937.23116017 -1559.36042783 777.31044129 2.00609736 46.000011888186 46.000011888186 92.000023776372 -49.266749284711 -4.187121343096 -53.453870627807 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.6886 -685.2357 -684.9852 -535.9856 -535.1347 -535.0917 -535.0432 -534.7963 -534.3025 -195.9715 -39.3892 -38.1993 -37.8606 -36.4250 -35.4239 -35.1343 -34.9580 -34.5915 -34.1348 -22.1636 -21.9501 -21.3913 -21.2507 -20.9743 -20.7958 -20.7718 -20.1468 -19.6448 -18.8961 -18.8335 -17.7392 -17.4103 -16.8298 -16.5933 -16.4728 -16.2534 -16.0782 -15.8749 -15.7027 -15.4656 -15.1034 -14.9448 -14.8604 -14.8124 -14.4297 -14.0797 -0.8828 -0.4932 -0.2736 0.3585 0.8903 1.6095 1.6797 2.0383 2.3736 4.0778 4.3294 4.6984 4.8400 5.6034 5.8509 6.0634 7.0142 7.8955 9.5561 9.8056 11.3461 16.7397 18.0947 18.2268 18.5488 18.7323 19.3581 19.6417 20.1771 20.6897 21.3008 21.4365 21.9401 22.1058 22.5897 22.7610 23.1019 23.3735 23.6724 24.3763 24.9773 25.7773 26.1690 26.8537 27.1186 27.4900 27.8793 28.1201 28.6343 28.6729 28.8372 29.1360 29.4527 29.9079 30.0799 30.2786 31.2130 31.4459 31.6738 32.1106 32.5876 33.3737 33.8861 34.4492 35.1958 35.4571 36.4422 37.8357 38.9520 41.3986 41.9054 42.1710 42.4528 42.8457 43.4536 43.6601 43.8273 43.8754 43.8948 44.0526 44.1516 44.3869 44.6691 44.7052 45.1408 45.3142 45.4691 45.7247 46.1022 46.1114 46.5662 47.0975 47.8557 48.4890 48.9566 49.0732 49.7437 52.6274 56.2235 60.9037 61.0323 61.5645 61.8076 63.1921 64.7991 65.3742 66.3478 67.8158 68.1778 68.8033 69.1963 69.4179 72.4363 73.8400 74.8841 76.8629 78.7108 84.4200 85.3534 85.5674 266.6926 683.4597 684.1572 686.8518 689.8020 692.8621 693.9078 886.8151 887.3972 895.4897 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.759868 -0.378027 -0.358959 -0.398905 -0.757693 0.540338 0.525497 0.480551 0.472160 0.466514 -0.875305 0.517184 -0.866190 0.499369 0.513312 0.471111 -0.832756 0.473314 -0.836012 0.469831 -0.833343 0.460598 0.487542 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2401 9.3780 9.3590 9.3989 8.7577 0.4597 0.4745 0.5194 0.5278 0.5335 8.8753 0.4828 8.8662 0.5006 0.4867 0.5289 8.8328 0.5267 8.8360 0.5302 8.8333 0.5394 0.5125 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 1.0000 0.7599 -0.3780 -0.3590 -0.3989 -0.7577 0.5403 0.5255 0.4806 0.4722 0.4665 -0.8753 0.5172 -0.8662 0.4994 0.5133 0.4711 -0.8328 0.4733 -0.8360 0.4698 -0.8333 0.4606 0.4875 3.5639 1.0330 1.0583 1.0159 1.8860 0.7105 0.7473 0.7710 0.7617 0.7757 1.7229 0.7590 1.7141 0.7747 0.7607 0.7636 1.7342 0.7604 1.7440 0.7641 1.7265 0.7716 0.7467 3.5639 1.0330 1.0583 1.0159 1.8860 0.7105 0.7473 0.7710 0.7617 0.7757 1.7229 0.7590 1.7141 0.7747 0.7607 0.7636 1.7342 0.7604 1.7440 0.7641 1.7265 0.7716 0.7467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9448 0.9985 0.8324 0.7218 0.1416 0.3867 0.7355 0.3176 0.5975 0.7186 0.7593 0.7472 0.5496 0.5178 0.2047 0.5808 0.7594 0.1897 0.2399 0.7582 0.7620 0.7699 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007417023 -781.984887504672 4.37114 -2.95565 1.41549 0.14855 0.48680 0.63535 3.19526 -2.54873 0.64653 1.68086 4.27240 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5124,-.0189,-.3868;.1847,-.9891,.3104;-1.4692,.5786,.3994;.3707,.9519,-.9103;-1.1578,-.7064,-1.5695;-2.0132,-1.422,-1.3281;1.9068,1.1119,-.4738;1.8406,-.991,1.6547;3.5271,3.8572,1.3726;-3.335,-.4857,1.4628;2.8203,1.107,-.0856;3.1108,2.0434,.1927;-2.9775,-2.1603,-1.0146;-3.3989,-1.8476,-.1548;2.8445,.4155,.6906;-2.7484,-3.0913,-.9263;3.5678,3.4483,.504;4.3058,3.8432,.0313;2.7054,-.5714,1.7537;3.3565,-1.2774,1.8128;-3.8759,-1.2416,1.2135;-4.7934,-.9812,1.3291;-1.3941,-.1135,-2.2942; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 653.5180726240 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.948e-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 0.014 sec Total time needed 0.021 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5124,-.0189,-.3868;.1847,-.9891,.3104;-1.4692,.5786,.3994;.3707,.9519,-.9103;-1.1578,-.7064,-1.5695;-2.0132,-1.422,-1.3281;1.9068,1.1119,-.4738;1.8406,-.991,1.6547;3.5271,3.8572,1.3726;-3.335,-.4857,1.4628;2.8203,1.107,-.0856;3.1108,2.0434,.1927;-2.9775,-2.1603,-1.0146;-3.3989,-1.8476,-.1548;2.8445,.4155,.6906;-2.7484,-3.0913,-.9263;3.5678,3.4483,.504;4.3058,3.8432,.0313;2.7054,-.5714,1.7537;3.3565,-1.2774,1.8128;-3.8759,-1.2416,1.2135;-4.7934,-.9812,1.3291;-1.3941,-.1135,-2.2942; -782.04998160 653.51807262 -1435.56805422 -2372.81146654 937.24341232 -1559.37215992 777.32217832 2.00608217 46.000008475445 46.000008475445 92.000016950891 -49.268255624892 -4.187283482387 -53.455539107279 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.6886 -685.2326 -684.9720 -535.9782 -535.1296 -535.0917 -535.0470 -534.8039 -534.3112 -195.9605 -39.3902 -38.2043 -37.8580 -36.4265 -35.4403 -35.1266 -34.9480 -34.6081 -34.1432 -22.1692 -21.9565 -21.4110 -21.2577 -20.9702 -20.7970 -20.7812 -20.1421 -19.6495 -18.8973 -18.8353 -17.7335 -17.4155 -16.8224 -16.5935 -16.4758 -16.2574 -16.0752 -15.8751 -15.7050 -15.4750 -15.0985 -14.9403 -14.8560 -14.8121 -14.4360 -14.0874 -0.8788 -0.4941 -0.2825 0.3707 0.8948 1.6233 1.6834 2.0224 2.3509 4.0989 4.3192 4.6963 4.8303 5.6278 5.8800 6.0776 7.0209 7.9009 9.5669 9.8202 11.3812 16.7562 18.0916 18.2305 18.5380 18.7210 19.3471 19.6404 20.1698 20.6852 21.3058 21.4273 21.9379 22.0754 22.5865 22.7624 23.0995 23.3441 23.6787 24.3973 24.9771 25.7912 26.1659 26.8515 27.1108 27.5095 27.8820 28.0951 28.6189 28.6762 28.8444 29.1299 29.4461 29.9145 30.0883 30.2808 31.2426 31.4419 31.6771 32.1191 32.6041 33.3540 33.9019 34.4333 35.1865 35.4322 36.4270 37.8495 38.9528 41.4313 41.9090 42.2030 42.4537 42.8694 43.4410 43.6737 43.8323 43.8643 43.8958 44.0480 44.1561 44.3647 44.6760 44.6968 45.1327 45.3215 45.4640 45.7246 46.0988 46.1297 46.5872 47.0940 47.8713 48.4788 48.9504 49.0713 49.7497 52.6694 56.2568 60.9429 61.0467 61.5230 61.7661 63.2335 64.8304 65.3838 66.3761 67.8166 68.1509 68.8508 69.1944 69.4752 72.4579 73.9159 74.9947 76.9122 78.6957 84.4275 85.3748 85.5999 266.7265 683.4617 684.1437 686.8510 689.8016 692.8967 693.8957 886.8203 887.4392 895.5247 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.758047 -0.377650 -0.357880 -0.399453 -0.757836 0.540526 0.525715 0.480569 0.472096 0.466279 -0.875911 0.517385 -0.866096 0.499106 0.513510 0.471149 -0.832791 0.473385 -0.835725 0.469869 -0.832573 0.460598 0.487684 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2420 9.3777 9.3579 9.3995 8.7578 0.4595 0.4743 0.5194 0.5279 0.5337 8.8759 0.4826 8.8661 0.5009 0.4865 0.5289 8.8328 0.5266 8.8357 0.5301 8.8326 0.5394 0.5123 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 1.0000 0.7580 -0.3777 -0.3579 -0.3995 -0.7578 0.5405 0.5257 0.4806 0.4721 0.4663 -0.8759 0.5174 -0.8661 0.4991 0.5135 0.4711 -0.8328 0.4734 -0.8357 0.4699 -0.8326 0.4606 0.4877 3.5665 1.0332 1.0592 1.0154 1.8857 0.7103 0.7473 0.7708 0.7617 0.7757 1.7221 0.7587 1.7143 0.7751 0.7605 0.7636 1.7340 0.7603 1.7441 0.7641 1.7275 0.7716 0.7465 3.5665 1.0332 1.0592 1.0154 1.8857 0.7103 0.7473 0.7708 0.7617 0.7757 1.7221 0.7587 1.7143 0.7751 0.7605 0.7636 1.7340 0.7603 1.7441 0.7641 1.7275 0.7716 0.7465 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9460 1.0005 0.8311 0.7224 0.1422 0.3861 0.7354 0.3180 0.5968 0.7193 0.7593 0.7479 0.5494 0.5178 0.2045 0.5808 0.7594 0.1901 0.2396 0.7581 0.7619 0.7699 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007414982 -781.984958995421 4.37702 -2.96349 1.41353 0.05383 0.55183 0.60566 3.24384 -2.58846 0.65538 1.67165 4.24899 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.514,.0058,-.4023;.1659,-.948,.3318;-1.4705,.6345,.3566;.3831,.9544,-.9485;-1.156,-.7108,-1.5675;-2.0103,-1.427,-1.3196;1.9039,1.1106,-.4821;1.8381,-.9893,1.6783;3.5249,3.8412,1.3908;-3.3302,-.4946,1.471;2.8132,1.1067,-.0857;3.1048,2.041,.196;-2.9747,-2.1647,-1.0055;-3.3957,-1.8536,-.1456;2.8345,.4118,.6859;-2.7458,-3.0951,-.9166;3.5611,3.4414,.5177;4.3042,3.8327,.05;2.7111,-.5758,1.7463;3.3624,-1.285,1.7805;-3.8721,-1.2529,1.2254;-4.7886,-.9854,1.333;-1.3842,-.1377,-2.3064; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 653.3572536152 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.946e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.025 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.514,.0058,-.4023;.1659,-.948,.3318;-1.4705,.6345,.3566;.3831,.9544,-.9485;-1.156,-.7108,-1.5675;-2.0103,-1.427,-1.3196;1.9039,1.1106,-.4821;1.8381,-.9893,1.6783;3.5249,3.8412,1.3908;-3.3302,-.4946,1.471;2.8132,1.1067,-.0857;3.1048,2.041,.196;-2.9747,-2.1647,-1.0055;-3.3957,-1.8536,-.1456;2.8345,.4118,.6859;-2.7458,-3.0951,-.9166;3.5611,3.4414,.5177;4.3042,3.8327,.05;2.7111,-.5758,1.7463;3.3624,-1.285,1.7805;-3.8721,-1.2529,1.2254;-4.7886,-.9854,1.333;-1.3842,-.1377,-2.3064; -782.04970112 653.35725362 -1435.40695473 -2372.49748315 937.09052842 -1559.38097693 777.33127581 2.00607003 46.000000302964 46.000000302964 92.000000605928 -49.269461542057 -4.187384369842 -53.456845911899 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.6743 -685.2253 -684.9458 -535.9339 -535.1254 -535.1112 -535.0263 -534.8177 -534.3490 -195.9398 -39.3744 -38.1953 -37.8422 -36.4067 -35.4553 -35.1218 -34.9369 -34.6293 -34.1660 -22.1657 -21.9518 -21.4235 -21.2596 -20.9640 -20.8093 -20.7943 -20.1410 -19.6437 -18.8843 -18.8212 -17.7247 -17.4199 -16.8070 -16.5789 -16.4734 -16.2562 -16.0549 -15.8604 -15.6993 -15.4940 -15.0824 -14.9406 -14.8541 -14.8053 -14.4408 -14.1123 -0.8732 -0.5058 -0.3034 0.3785 0.8938 1.6550 1.6862 1.9903 2.2964 4.1302 4.3125 4.6777 4.8147 5.6679 5.9347 6.1184 7.0189 7.9167 9.5788 9.8379 11.4306 16.8021 18.0847 18.2349 18.5237 18.7126 19.3323 19.6297 20.1488 20.6826 21.2986 21.4066 21.9338 22.0146 22.5882 22.7575 23.0875 23.3160 23.6948 24.4201 24.9695 25.8032 26.1751 26.8342 27.0964 27.5422 27.8836 28.0711 28.5575 28.6866 28.8505 29.1283 29.4374 29.9187 30.1003 30.3087 31.2890 31.4390 31.6739 32.1347 32.6361 33.3135 33.9116 34.4200 35.1558 35.3549 36.3958 37.8883 38.9821 41.4609 41.9296 42.2531 42.4794 42.9146 43.4178 43.6975 43.8328 43.8475 43.8899 44.0340 44.1450 44.3093 44.6612 44.6975 45.0826 45.3073 45.4551 45.7162 46.0638 46.1762 46.6550 47.0833 47.9019 48.4866 48.9341 49.0730 49.7583 52.7264 56.3029 60.9621 61.0705 61.4435 61.6773 63.2785 64.8433 65.4097 66.4140 67.8264 68.1002 68.8955 69.1670 69.6529 72.4742 74.1129 75.2187 76.9949 78.6506 84.4110 85.3774 85.6614 266.7427 683.4701 684.0937 686.8564 689.8045 693.0056 693.8816 886.8228 887.4962 895.5588 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.756481 -0.377802 -0.356393 -0.401030 -0.757621 0.540648 0.526327 0.480616 0.472038 0.465964 -0.877376 0.517329 -0.865891 0.498787 0.513676 0.471104 -0.832344 0.473204 -0.835010 0.470027 -0.831363 0.460888 0.487740 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2435 9.3778 9.3564 9.4010 8.7576 0.4594 0.4737 0.5194 0.5280 0.5340 8.8774 0.4827 8.8659 0.5012 0.4863 0.5289 8.8323 0.5268 8.8350 0.5300 8.8314 0.5391 0.5123 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 1.0000 0.7565 -0.3778 -0.3564 -0.4010 -0.7576 0.5406 0.5263 0.4806 0.4720 0.4660 -0.8774 0.5173 -0.8659 0.4988 0.5137 0.4711 -0.8323 0.4732 -0.8350 0.4700 -0.8314 0.4609 0.4877 3.5689 1.0325 1.0605 1.0135 1.8858 0.7102 0.7469 0.7702 0.7617 0.7751 1.7198 0.7589 1.7144 0.7755 0.7603 0.7636 1.7345 0.7604 1.7447 0.7639 1.7291 0.7712 0.7463 3.5689 1.0325 1.0605 1.0135 1.8858 0.7102 0.7469 0.7702 0.7617 0.7751 1.7198 0.7589 1.7144 0.7755 0.7603 0.7636 1.7345 0.7604 1.7447 0.7639 1.7291 0.7712 0.7463 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9476 1.0046 0.8274 0.7233 0.1438 0.3855 0.7354 0.3184 0.5947 0.7210 0.7594 0.7497 0.5491 0.5178 0.2049 0.5811 0.7595 0.1904 0.2392 0.7582 0.7615 0.7697 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007405995 -781.984961287833 4.40114 -2.98899 1.41215 -0.22096 0.74032 0.51935 3.39360 -2.70954 0.68406 1.65283 4.20115 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5185,.0344,-.4174;.145,-.9027,.3529;-1.4734,.6981,.3135;.3953,.9582,-.984;-1.1537,-.7136,-1.5669;-2.0062,-1.4308,-1.3126;1.9025,1.1028,-.4977;1.8377,-.988,1.694;3.5217,3.823,1.4102;-3.3274,-.4981,1.482;2.8062,1.104,-.0869;3.091,2.0388,.2002;-2.9674,-2.1709,-.9943;-3.3879,-1.8611,-.1338;2.8236,.4068,.6826;-2.7376,-3.1012,-.9054;3.5537,3.4332,.5323;4.3019,3.8213,.07;2.7151,-.5819,1.7421;3.3633,-1.2952,1.7505;-3.8641,-1.2607,1.2381;-4.7818,-.9941,1.3392;-1.3738,-.1618,-2.3251; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 653.0464960476 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.949e-02 Time for diagonalization 0.006 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 0.023 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5185,.0344,-.4174;.145,-.9027,.3529;-1.4734,.6981,.3135;.3953,.9582,-.984;-1.1537,-.7136,-1.5669;-2.0062,-1.4308,-1.3126;1.9025,1.1028,-.4977;1.8377,-.988,1.694;3.5217,3.823,1.4102;-3.3274,-.4981,1.482;2.8062,1.104,-.0869;3.091,2.0388,.2002;-2.9674,-2.1709,-.9943;-3.3879,-1.8611,-.1338;2.8236,.4068,.6826;-2.7376,-3.1012,-.9054;3.5537,3.4332,.5323;4.3019,3.8213,.07;2.7151,-.5819,1.7421;3.3633,-1.2952,1.7505;-3.8641,-1.2607,1.2381;-4.7818,-.9941,1.3392;-1.3738,-.1618,-2.3251; -782.04927593 653.04649605 -1435.09577197 -2371.89231359 936.79654162 -1559.37253992 777.32326400 2.00607985 45.999992875606 45.999992875606 91.999985751213 -49.268538380559 -4.187221886284 -53.455760266842 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.6627 -685.2178 -684.9198 -535.8999 -535.1203 -535.1156 -535.0345 -534.8356 -534.3763 -195.9386 -39.3538 -38.1800 -37.8178 -36.3768 -35.4599 -35.1188 -34.9338 -34.6400 -34.1877 -22.1485 -21.9397 -21.4222 -21.2576 -20.9520 -20.8235 -20.8050 -20.1491 -19.6347 -18.8666 -18.7986 -17.7080 -17.4216 -16.7970 -16.5633 -16.4724 -16.2474 -16.0349 -15.8409 -15.6907 -15.5093 -15.0664 -14.9372 -14.8506 -14.8018 -14.4510 -14.1353 -0.8663 -0.5238 -0.3158 0.3589 0.8768 1.6750 1.6935 1.9750 2.2507 4.1465 4.3046 4.6588 4.7930 5.6621 5.9640 6.1409 7.0162 7.9048 9.5708 9.8413 11.4366 16.8590 18.0706 18.2400 18.5183 18.7092 19.3067 19.6113 20.1243 20.6676 21.2817 21.4113 21.9254 21.9894 22.5898 22.7465 23.0685 23.2981 23.7088 24.4207 24.9603 25.7845 26.1861 26.8328 27.0827 27.5841 27.8911 28.0472 28.4886 28.6836 28.8669 29.1333 29.4224 29.9080 30.1067 30.3367 31.3542 31.4330 31.6609 32.1623 32.6420 33.2751 33.8998 34.3947 35.1085 35.2801 36.3914 37.9256 39.0050 41.4464 41.9459 42.2859 42.5071 42.9710 43.3879 43.7048 43.8280 43.8446 43.8834 44.0268 44.1398 44.2590 44.6326 44.7106 45.0103 45.2707 45.4348 45.6959 46.0021 46.2135 46.7036 47.0699 47.9120 48.4902 48.8966 49.0753 49.7675 52.7367 56.3020 60.9434 61.0681 61.4023 61.6197 63.2305 64.7847 65.4095 66.4154 67.8362 68.0996 68.8747 69.1440 69.8138 72.4482 74.2331 75.3528 77.0222 78.5946 84.3453 85.3565 85.6737 266.6951 683.4785 684.0411 686.8688 689.7828 693.0842 693.8568 886.8172 887.5084 895.5428 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.757704 -0.378867 -0.355756 -0.402515 -0.758321 0.540816 0.526929 0.480226 0.471895 0.465821 -0.878906 0.517372 -0.865908 0.498701 0.513536 0.471127 -0.831965 0.473079 -0.833711 0.469967 -0.830282 0.461096 0.487960 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2423 9.3789 9.3558 9.4025 8.7583 0.4592 0.4731 0.5198 0.5281 0.5342 8.8789 0.4826 8.8659 0.5013 0.4865 0.5289 8.8320 0.5269 8.8337 0.5300 8.8303 0.5389 0.5120 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 1.0000 0.7577 -0.3789 -0.3558 -0.4025 -0.7583 0.5408 0.5269 0.4802 0.4719 0.4658 -0.8789 0.5174 -0.8659 0.4987 0.5135 0.4711 -0.8320 0.4731 -0.8337 0.4700 -0.8303 0.4611 0.4880 3.5677 1.0308 1.0614 1.0118 1.8851 0.7099 0.7465 0.7700 0.7618 0.7744 1.7177 0.7587 1.7142 0.7755 0.7604 0.7636 1.7348 0.7605 1.7461 0.7638 1.7305 0.7709 0.7461 3.5677 1.0308 1.0614 1.0118 1.8851 0.7099 0.7465 0.7700 0.7618 0.7744 1.7177 0.7587 1.7142 0.7755 0.7604 0.7636 1.7348 0.7605 1.7461 0.7638 1.7305 0.7709 0.7461 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9475 1.0079 0.8236 0.7230 0.1456 0.3850 0.7352 0.3185 0.5923 0.7228 0.7595 0.7514 0.5488 0.5177 0.2050 0.5814 0.7595 0.1902 0.2391 0.7583 0.7615 0.7696 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007394971 -781.984903423807 4.43111 -3.03391 1.39720 -0.53725 0.95466 0.41741 3.52861 -2.83199 0.69662 1.61607 4.10772 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5233,.0484,-.423;.1269,-.8852,.3624;-1.4744,.732,.2939;.4033,.9559,-.9954;-1.1538,-.7111,-1.5677;-2.0041,-1.43,-1.3113;1.9003,1.1018,-.503;1.8379,-.9869,1.6974;3.5143,3.8113,1.419;-3.3282,-.4922,1.4877;2.8037,1.0998,-.0905;3.0909,2.0337,.1984;-2.9593,-2.1749,-.9878;-3.378,-1.8656,-.1261;2.8197,.4026,.6795;-2.7262,-3.1048,-.899;3.5463,3.4288,.5379;4.2973,3.8174,.0805;2.7154,-.5856,1.7409;3.3584,-1.3022,1.7397;-3.8561,-1.26,1.2434;-4.7767,-1.003,1.3435;-1.3695,-.1697,-2.3365; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 653.0927307804 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.951e-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 0.017 sec Total time needed 0.025 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5233,.0484,-.423;.1269,-.8852,.3624;-1.4744,.732,.2939;.4033,.9559,-.9954;-1.1538,-.7111,-1.5677;-2.0041,-1.43,-1.3113;1.9003,1.1018,-.503;1.8379,-.9869,1.6974;3.5143,3.8113,1.419;-3.3282,-.4922,1.4877;2.8037,1.0998,-.0905;3.0909,2.0337,.1984;-2.9593,-2.1749,-.9878;-3.378,-1.8656,-.1261;2.8197,.4026,.6795;-2.7262,-3.1048,-.899;3.5463,3.4288,.5379;4.2973,3.8174,.0805;2.7154,-.5856,1.7409;3.3584,-1.3022,1.7397;-3.8561,-1.26,1.2434;-4.7767,-1.003,1.3435;-1.3695,-.1697,-2.3365; -782.04905927 653.09273078 -1435.14179005 -2371.99240451 936.85061446 -1559.37596581 777.32690655 2.00607486 45.999990403834 45.999990403834 91.999980807667 -49.269003991465 -4.187232225608 -53.456236217073 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.6616 -685.2041 -684.9065 -535.8821 -535.1321 -535.1135 -535.0306 -534.8387 -534.3854 -195.9313 -39.3502 -38.1754 -37.8055 -36.3608 -35.4532 -35.1312 -34.9470 -34.6357 -34.1943 -22.1385 -21.9355 -21.4171 -21.2510 -20.9494 -20.8385 -20.8075 -20.1589 -19.6314 -18.8576 -18.7912 -17.7066 -17.4174 -16.8027 -16.5549 -16.4733 -16.2367 -16.0264 -15.8302 -15.6828 -15.5104 -15.0569 -14.9422 -14.8540 -14.7955 -14.4513 -14.1437 -0.8629 -0.5308 -0.3146 0.3461 0.8659 1.6886 1.6968 1.9796 2.2396 4.1491 4.3185 4.6580 4.7874 5.6588 5.9626 6.1622 7.0109 7.9119 9.5724 9.8495 11.4488 16.8726 18.0586 18.2373 18.5247 18.7180 19.2970 19.6003 20.1103 20.6630 21.2801 21.4195 21.9241 22.0077 22.5982 22.7407 23.0593 23.3091 23.7150 24.4147 24.9732 25.7732 26.1933 26.8280 27.0881 27.5865 27.9092 28.0510 28.4506 28.6707 28.8672 29.1368 29.4059 29.8960 30.0922 30.3493 31.3727 31.4423 31.6354 32.1737 32.6325 33.2558 33.8952 34.3982 35.0904 35.2959 36.4314 37.9688 39.0426 41.4375 41.9647 42.3171 42.5232 43.0011 43.3806 43.6904 43.8240 43.8379 43.8722 44.0234 44.1305 44.2462 44.6230 44.7124 44.9776 45.2574 45.4464 45.7044 45.9696 46.2329 46.7041 47.0705 47.9269 48.4962 48.8912 49.0930 49.8016 52.7541 56.3186 60.9338 61.0669 61.4142 61.6175 63.2091 64.7671 65.4113 66.4201 67.8489 68.1638 68.8887 69.1590 69.8881 72.4245 74.2832 75.4363 77.0367 78.6038 84.3326 85.3735 85.6915 266.7041 683.4875 684.0194 686.8709 689.7782 693.1091 693.8560 886.8429 887.5273 895.5529 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.757344 -0.378996 -0.355095 -0.402621 -0.758562 0.540926 0.527159 0.479857 0.471809 0.465987 -0.879310 0.517105 -0.865971 0.498892 0.513325 0.471115 -0.831620 0.472946 -0.833173 0.469956 -0.830186 0.461204 0.487910 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2427 9.3790 9.3551 9.4026 8.7586 0.4591 0.4728 0.5201 0.5282 0.5340 8.8793 0.4829 8.8660 0.5011 0.4867 0.5289 8.8316 0.5271 8.8332 0.5300 8.8302 0.5388 0.5121 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 1.0000 0.7573 -0.3790 -0.3551 -0.4026 -0.7586 0.5409 0.5272 0.4799 0.4718 0.4660 -0.8793 0.5171 -0.8660 0.4989 0.5133 0.4711 -0.8316 0.4729 -0.8332 0.4700 -0.8302 0.4612 0.4879 3.5682 1.0301 1.0624 1.0112 1.8847 0.7098 0.7461 0.7701 0.7619 0.7738 1.7173 0.7590 1.7140 0.7752 0.7606 0.7636 1.7353 0.7606 1.7468 0.7638 1.7304 0.7708 0.7462 3.5682 1.0301 1.0624 1.0112 1.8847 0.7098 0.7461 0.7701 0.7619 0.7738 1.7173 0.7590 1.7140 0.7752 0.7606 0.7636 1.7353 0.7606 1.7468 0.7638 1.7304 0.7708 0.7462 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9478 1.0100 0.8222 0.7225 0.1466 0.3851 0.7352 0.3182 0.5910 0.7239 0.7596 0.7520 0.5489 0.5182 0.2052 0.5816 0.7594 0.1897 0.2387 0.7585 0.7616 0.7695 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007391729 -781.984901771422 4.46063 -3.07106 1.38956 -0.68127 1.05231 0.37104 3.58089 -2.87879 0.70210 1.60047 4.06807 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5265,.0512,-.4234;.1108,-.8896,.3618;-1.4708,.7457,.2894;.4112,.9471,-.9918;-1.1565,-.7032,-1.5711;-2.0018,-1.4263,-1.3139;1.8996,1.1001,-.5063;1.8344,-.9813,1.7;3.5023,3.804,1.4216;-3.3322,-.4759,1.4883;2.8055,1.0946,-.0966;3.0933,2.0282,.1941;-2.9491,-2.1778,-.9835;-3.3649,-1.8671,-.1207;2.8217,.3989,.6753;-2.7091,-3.1064,-.893;3.5383,3.4269,.5386;4.2901,3.8193,.086;2.7136,-.5878,1.7412;3.3466,-1.3113,1.7377;-3.8461,-1.252,1.2444;-4.7717,-1.0137,1.3476;-1.3737,-.1631,-2.342; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 653.5051687145 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.951e-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 0.016 sec Total time needed 0.032 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5265,.0512,-.4234;.1108,-.8896,.3618;-1.4708,.7457,.2894;.4112,.9471,-.9918;-1.1565,-.7032,-1.5711;-2.0018,-1.4263,-1.3139;1.8996,1.1001,-.5063;1.8344,-.9813,1.7;3.5023,3.804,1.4216;-3.3322,-.4759,1.4883;2.8055,1.0946,-.0966;3.0933,2.0282,.1941;-2.9491,-2.1778,-.9835;-3.3649,-1.8671,-.1207;2.8217,.3989,.6753;-2.7091,-3.1064,-.893;3.5383,3.4269,.5386;4.2901,3.8193,.086;2.7136,-.5878,1.7412;3.3466,-1.3113,1.7377;-3.8461,-1.252,1.2444;-4.7717,-1.0137,1.3476;-1.3737,-.1631,-2.342; -782.04899551 653.50516871 -1435.55416423 -2372.81533514 937.26117092 -1559.38798012 777.33898461 2.00605915 45.999990060491 45.999990060491 91.999980120983 -49.270439254674 -4.187401455877 -53.457840710551 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.6674 -685.1976 -684.9102 -535.8825 -535.1187 -535.1110 -535.0311 -534.8357 -534.3781 -195.9180 -39.3692 -38.1858 -37.8138 -36.3506 -35.4466 -35.1395 -34.9549 -34.6272 -34.1908 -22.1346 -21.9331 -21.4220 -21.2392 -20.9503 -20.8413 -20.8023 -20.1673 -19.6401 -18.8625 -18.8048 -17.7092 -17.4114 -16.8107 -16.5572 -16.4773 -16.2335 -16.0259 -15.8331 -15.6820 -15.5046 -15.0577 -14.9418 -14.8529 -14.7918 -14.4499 -14.1417 -0.8607 -0.5309 -0.3080 0.3395 0.8595 1.6967 1.7044 1.9882 2.2468 4.1481 4.3411 4.6658 4.7908 5.6618 5.9398 6.1826 7.0064 7.9298 9.5773 9.8726 11.4797 16.8685 18.0441 18.2332 18.5342 18.7265 19.2864 19.5936 20.1027 20.6604 21.2978 21.4347 21.9240 22.0452 22.6097 22.7353 23.0549 23.3245 23.7196 24.4095 25.0085 25.7700 26.1941 26.8193 27.1038 27.5665 27.9294 28.0701 28.4260 28.6546 28.8578 29.1269 29.3842 29.8778 30.0602 30.3368 31.3639 31.4524 31.6013 32.1747 32.6255 33.2496 33.9021 34.4195 35.0975 35.3691 36.4973 38.0188 39.0925 41.4458 41.9967 42.3596 42.5342 43.0351 43.3855 43.6712 43.8252 43.8396 43.8684 44.0273 44.1280 44.2551 44.6261 44.7102 44.9731 45.2623 45.4814 45.7220 45.9593 46.2404 46.6673 47.0773 47.9491 48.4969 48.9172 49.1214 49.8602 52.7865 56.3662 60.9426 61.0736 61.4345 61.6409 63.2255 64.7868 65.4154 66.4396 67.8646 68.2389 68.9490 69.1938 69.8971 72.3994 74.2512 75.5081 77.0461 78.6564 84.3637 85.4270 85.7393 266.7747 683.4952 684.0176 686.8641 689.7809 693.0914 693.8621 886.9033 887.5628 895.5977 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.754536 -0.378240 -0.353802 -0.401494 -0.758659 0.541101 0.527241 0.479249 0.471686 0.466205 -0.879125 0.516754 -0.865989 0.499182 0.512990 0.471105 -0.831423 0.472892 -0.832509 0.469740 -0.830476 0.461173 0.487867 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2455 9.3782 9.3538 9.4015 8.7587 0.4589 0.4728 0.5208 0.5283 0.5338 8.8791 0.4832 8.8660 0.5008 0.4870 0.5289 8.8314 0.5271 8.8325 0.5303 8.8305 0.5388 0.5121 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 1.0000 0.7545 -0.3782 -0.3538 -0.4015 -0.7587 0.5411 0.5272 0.4792 0.4717 0.4662 -0.8791 0.5168 -0.8660 0.4992 0.5130 0.4711 -0.8314 0.4729 -0.8325 0.4697 -0.8305 0.4612 0.4879 3.5716 1.0305 1.0641 1.0118 1.8842 0.7095 0.7457 0.7705 0.7620 0.7735 1.7179 0.7593 1.7139 0.7747 0.7609 0.7637 1.7356 0.7607 1.7474 0.7639 1.7297 0.7708 0.7464 3.5716 1.0305 1.0641 1.0118 1.8842 0.7095 0.7457 0.7705 0.7620 0.7735 1.7179 0.7593 1.7139 0.7747 0.7609 0.7637 1.7356 0.7607 1.7474 0.7639 1.7297 0.7708 0.7464 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9490 1.0121 0.8224 0.7221 0.1473 0.3854 0.7351 0.3177 0.5900 0.7249 0.7597 0.7520 0.5493 0.5194 0.2052 0.5819 0.7594 0.1889 0.2379 0.7585 0.7619 0.7695 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007395391 -781.984924617485 4.46486 -3.09585 1.36901 -0.69487 1.05953 0.36466 3.59101 -2.88363 0.70737 1.58352 4.02500 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5239,.0477,-.4245;.103,-.9053,.3534;-1.4583,.7498,.2916;.4224,.9352,-.9891;-1.1618,-.6936,-1.5765;-2.0001,-1.4226,-1.3165;1.9024,1.0953,-.5091;1.8251,-.9711,1.7062;3.4877,3.8001,1.4225;-3.3373,-.4568,1.4836;2.8106,1.0897,-.1015;3.0952,2.0241,.1908;-2.9403,-2.1799,-.9794;-3.3539,-1.8658,-.1168;2.8263,.3966,.6722;-2.6919,-3.106,-.8844;3.529,3.4269,.5381;4.2809,3.8244,.0901;2.71,-.5892,1.7423;3.3312,-1.3231,1.7353;-3.8375,-1.2431,1.2447;-4.7676,-1.0242,1.3527;-1.3861,-.1487,-2.3418; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 653.8944651398 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.951e-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 0.011 sec Total time needed 0.018 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5239,.0477,-.4245;.103,-.9053,.3534;-1.4583,.7498,.2916;.4224,.9352,-.9891;-1.1618,-.6936,-1.5765;-2.0001,-1.4226,-1.3165;1.9024,1.0953,-.5091;1.8251,-.9711,1.7062;3.4877,3.8001,1.4225;-3.3373,-.4568,1.4836;2.8106,1.0897,-.1015;3.0952,2.0241,.1908;-2.9403,-2.1799,-.9794;-3.3539,-1.8658,-.1168;2.8263,.3966,.6722;-2.6919,-3.106,-.8844;3.529,3.4269,.5381;4.2809,3.8244,.0901;2.71,-.5892,1.7423;3.3312,-1.3231,1.7353;-3.8375,-1.2431,1.2447;-4.7676,-1.0242,1.3527;-1.3861,-.1487,-2.3418; -782.04897466 653.89446514 -1435.94343980 -2373.58458647 937.64114667 -1559.39280276 777.34382810 2.00605285 45.999988874451 45.999988874451 91.999977748901 -49.270888523620 -4.187482145457 -53.458370669077 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.6889 -685.2003 -684.9223 -535.8757 -535.1127 -535.1082 -535.0296 -534.8344 -534.3794 -195.9184 -39.3928 -38.2042 -37.8294 -36.3432 -35.4467 -35.1331 -34.9500 -34.6246 -34.1893 -22.1366 -21.9286 -21.4342 -21.2246 -20.9492 -20.8271 -20.8026 -20.1749 -19.6524 -18.8721 -18.8241 -17.7111 -17.4090 -16.8144 -16.5648 -16.4862 -16.2396 -16.0271 -15.8440 -15.6911 -15.5034 -15.0664 -14.9365 -14.8475 -14.7944 -14.4503 -14.1434 -0.8624 -0.5327 -0.3096 0.3365 0.8572 1.7000 1.7094 1.9853 2.2472 4.1458 4.3518 4.6662 4.7887 5.6663 5.9219 6.2010 7.0012 7.9368 9.5622 9.8822 11.4906 16.8591 18.0331 18.2307 18.5390 18.7261 19.2674 19.5878 20.0990 20.6531 21.3178 21.4460 21.9205 22.0585 22.6152 22.7272 23.0493 23.3250 23.7233 24.4123 25.0440 25.7749 26.1909 26.8084 27.1166 27.5447 27.9335 28.0872 28.4051 28.6417 28.8469 29.1106 29.3662 29.8605 30.0302 30.3123 31.3491 31.4589 31.5671 32.1663 32.6250 33.2248 33.9056 34.4309 35.0975 35.4503 36.5610 38.0433 39.1450 41.4543 42.0066 42.3795 42.5434 43.0531 43.3856 43.6602 43.8256 43.8480 43.8708 44.0349 44.1287 44.2618 44.6264 44.7065 44.9732 45.2651 45.4777 45.7112 45.9513 46.2404 46.6322 47.0759 47.9646 48.4997 48.9407 49.1399 49.9063 52.8046 56.3790 60.9518 61.0805 61.4071 61.6464 63.2390 64.7825 65.4148 66.4404 67.8737 68.2355 68.9978 69.2074 69.8921 72.3909 74.2125 75.5950 77.0407 78.6797 84.3767 85.4425 85.7715 266.8086 683.4991 684.0123 686.8451 689.7846 693.0784 693.8653 886.9340 887.5778 895.6241 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.752714 -0.377691 -0.352820 -0.400723 -0.758788 0.541212 0.527253 0.478851 0.471528 0.466306 -0.878366 0.516362 -0.865879 0.499286 0.512553 0.471145 -0.831335 0.472886 -0.832415 0.469651 -0.830752 0.461168 0.487854 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2473 9.3777 9.3528 9.4007 8.7588 0.4588 0.4727 0.5211 0.5285 0.5337 8.8784 0.4836 8.8659 0.5007 0.4874 0.5289 8.8313 0.5271 8.8324 0.5303 8.8308 0.5388 0.5121 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 1.0000 0.7527 -0.3777 -0.3528 -0.4007 -0.7588 0.5412 0.5273 0.4789 0.4715 0.4663 -0.8784 0.5164 -0.8659 0.4993 0.5126 0.4711 -0.8313 0.4729 -0.8324 0.4697 -0.8308 0.4612 0.4879 3.5739 1.0309 1.0653 1.0120 1.8839 0.7094 0.7453 0.7707 0.7621 0.7733 1.7193 0.7597 1.7142 0.7746 0.7614 0.7636 1.7357 0.7607 1.7474 0.7639 1.7290 0.7709 0.7465 3.5739 1.0309 1.0653 1.0120 1.8839 0.7094 0.7453 0.7707 0.7621 0.7733 1.7193 0.7597 1.7142 0.7746 0.7614 0.7636 1.7357 0.7607 1.7474 0.7639 1.7290 0.7709 0.7465 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9497 1.0137 0.8221 0.7217 0.1479 0.3856 0.7350 0.3174 0.5891 0.7255 0.7598 0.7520 0.5499 0.5209 0.2051 0.5822 0.7594 0.1883 0.2370 0.7585 0.7621 0.7694 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007401456 -781.984934885142 4.40836 -3.07857 1.32979 -0.63938 1.01932 0.37994 3.61192 -2.89388 0.71804 1.55829 3.96087 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5016,.0198,-.4302;.1034,-.9832,.3002;-1.3937,.7353,.3219;.4637,.8904,-.9826;-1.1853,-.6604,-1.5968;-2.0007,-1.4083,-1.3268;1.921,1.0737,-.5183;1.7898,-.9379,1.7163;3.4371,3.7989,1.4201;-3.3559,-.3938,1.4606;2.834,1.0756,-.1124;3.1009,2.0142,.1834;-2.9184,-2.1846,-.9666;-3.3256,-1.8591,-.1056;2.8455,.392,.667;-2.6397,-3.101,-.8544;3.4977,3.4325,.534;4.2467,3.8484,.0977;2.6902,-.5905,1.75;3.2759,-1.3549,1.7428;-3.8171,-1.2114,1.2434;-4.7589,-1.0499,1.3691;-1.444,-.0852,-2.3289; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 654.8959372500 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.960e-02 Time for diagonalization 0.008 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 0.023 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5016,.0198,-.4302;.1034,-.9832,.3002;-1.3937,.7353,.3219;.4637,.8904,-.9826;-1.1853,-.6604,-1.5968;-2.0007,-1.4083,-1.3268;1.921,1.0737,-.5183;1.7898,-.9379,1.7163;3.4371,3.7989,1.4201;-3.3559,-.3938,1.4606;2.834,1.0756,-.1124;3.1009,2.0142,.1834;-2.9184,-2.1846,-.9666;-3.3256,-1.8591,-.1056;2.8455,.392,.667;-2.6397,-3.101,-.8544;3.4977,3.4325,.534;4.2467,3.8484,.0977;2.6902,-.5905,1.75;3.2759,-1.3549,1.7428;-3.8171,-1.2114,1.2434;-4.7589,-1.0499,1.3691;-1.444,-.0852,-2.3289; -782.04872982 654.89593725 -1436.94466707 -2375.55080783 938.60614076 -1559.38308732 777.33435750 2.00606479 45.999986669436 45.999986669436 91.999973338873 -49.269142495799 -4.187374572327 -53.456517068126 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.7450 -685.2279 -684.9719 -535.8942 -535.0988 -535.0908 -535.0350 -534.8293 -534.3879 -195.9490 -39.4616 -38.2584 -37.8839 -36.3442 -35.4423 -35.1030 -34.9266 -34.6097 -34.1708 -22.1635 -21.9191 -21.4651 -21.1742 -20.9402 -20.8046 -20.7595 -20.1833 -19.6874 -18.9030 -18.8795 -17.7228 -17.3995 -16.8299 -16.5915 -16.5137 -16.2642 -16.0481 -15.8816 -15.7258 -15.5004 -15.1038 -14.9163 -14.8283 -14.8084 -14.4506 -14.1454 -0.8725 -0.5479 -0.3165 0.3128 0.8440 1.7054 1.7111 1.9790 2.2310 4.1231 4.3607 4.6499 4.7905 5.6624 5.8552 6.2333 6.9863 7.9250 9.4730 9.8906 11.4744 16.7963 18.0106 18.2225 18.5381 18.7239 19.1837 19.5916 20.1078 20.6224 21.3666 21.4763 21.9079 22.1003 22.6147 22.6882 23.0170 23.3193 23.7302 24.4213 25.1513 25.7926 26.1727 26.8029 27.1533 27.4790 27.9057 28.1305 28.3404 28.6183 28.8133 29.0578 29.3263 29.8027 29.9438 30.2363 31.3101 31.4392 31.4907 32.1252 32.6197 33.1164 33.9269 34.4200 35.0598 35.7393 36.7521 38.0127 39.3202 41.4523 42.0034 42.3884 42.5516 43.0756 43.3853 43.6213 43.8297 43.8701 43.8833 44.0772 44.1430 44.2935 44.6358 44.6953 44.9769 45.2831 45.3682 45.6485 45.9370 46.2183 46.5346 47.0499 47.9798 48.5237 48.9835 49.1746 50.0150 52.7868 56.3160 60.9728 61.0878 61.3016 61.6075 63.2182 64.7000 65.3784 66.3893 67.8871 68.1988 69.0293 69.1791 69.7916 72.3646 74.0055 75.8248 76.9469 78.6742 84.3631 85.4173 85.8297 266.8045 683.5026 683.9794 686.7774 689.7798 692.9948 693.8560 886.9824 887.5724 895.6515 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.750438 -0.377161 -0.350925 -0.398244 -0.760023 0.541333 0.527384 0.477895 0.471036 0.466196 -0.875937 0.515483 -0.865267 0.499279 0.511347 0.471306 -0.831229 0.472893 -0.832725 0.469280 -0.831319 0.461190 0.487770 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2496 9.3772 9.3509 9.3982 8.7600 0.4587 0.4726 0.5221 0.5290 0.5338 8.8759 0.4845 8.8653 0.5007 0.4887 0.5287 8.8312 0.5271 8.8327 0.5307 8.8313 0.5388 0.5122 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 1.0000 0.7504 -0.3772 -0.3509 -0.3982 -0.7600 0.5413 0.5274 0.4779 0.4710 0.4662 -0.8759 0.5155 -0.8653 0.4993 0.5113 0.4713 -0.8312 0.4729 -0.8327 0.4693 -0.8313 0.4612 0.4878 3.5768 1.0316 1.0679 1.0132 1.8821 0.7093 0.7440 0.7714 0.7625 0.7733 1.7239 0.7606 1.7156 0.7744 0.7631 0.7636 1.7357 0.7607 1.7465 0.7642 1.7272 0.7709 0.7467 3.5768 1.0316 1.0679 1.0132 1.8821 0.7093 0.7440 0.7714 0.7625 0.7733 1.7239 0.7606 1.7156 0.7744 0.7631 0.7636 1.7357 0.7607 1.7465 0.7642 1.7272 0.7709 0.7467 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9497 1.0171 0.8221 0.7191 0.1496 0.3865 0.7349 0.3165 0.5867 0.7262 0.7602 0.7523 0.5516 0.5260 0.2045 0.5832 0.7592 0.1868 0.2341 0.7586 0.7627 0.7691 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007422964 -781.984736170806 4.08158 -2.90784 1.17374 -0.28431 0.76919 0.48488 3.69635 -2.93989 0.75646 1.47818 3.75723 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4775,-.013,-.4315;.1321,-1.0519,.2471;-1.3392,.6915,.367;.4851,.8621,-.9774;-1.2021,-.6423,-1.6075;-2.0062,-1.3992,-1.3333;1.9381,1.0604,-.5207;1.7693,-.926,1.7096;3.4082,3.811,1.4103;-3.364,-.3702,1.4457;2.8518,1.0706,-.113;3.1069,2.0127,.1812;-2.9146,-2.1834,-.9635;-3.3213,-1.852,-.1049;2.8584,.3938,.6701;-2.6199,-3.0935,-.8409;3.4809,3.4413,.5266;4.2256,3.8682,.0934;2.6724,-.5877,1.7583;3.2469,-1.3603,1.7653;-3.8182,-1.1922,1.2369;-4.759,-1.0429,1.371;-1.4888,-.0364,-2.3062; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 655.1812942726 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.964e-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 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4775,-.013,-.4315;.1321,-1.0519,.2471;-1.3392,.6915,.367;.4851,.8621,-.9774;-1.2021,-.6423,-1.6075;-2.0062,-1.3992,-1.3333;1.9381,1.0604,-.5207;1.7693,-.926,1.7096;3.4082,3.811,1.4103;-3.364,-.3702,1.4457;2.8518,1.0706,-.113;3.1069,2.0127,.1812;-2.9146,-2.1834,-.9635;-3.3213,-1.852,-.1049;2.8584,.3938,.6701;-2.6199,-3.0935,-.8409;3.4809,3.4413,.5266;4.2256,3.8682,.0934;2.6724,-.5877,1.7583;3.2469,-1.3603,1.7653;-3.8182,-1.1922,1.2369;-4.759,-1.0429,1.371;-1.4888,-.0364,-2.3062; -782.04847606 655.18129427 -1437.22977033 -2376.08489832 938.85512798 -1559.37469137 777.32621531 2.00607501 45.999991540374 45.999991540374 91.999983080748 -49.267939884973 -4.187163690109 -53.455103575082 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-17.4002 -16.8418 -16.6098 -16.5332 -16.2831 -16.0728 -15.9050 -15.7453 -15.5034 -15.1317 -14.9106 -14.8404 -14.8030 -14.4475 -14.1560 -0.8797 -0.5525 -0.3092 0.2971 0.8410 1.6989 1.7070 1.9813 2.2461 4.0942 4.3505 4.6294 4.8139 5.6314 5.8138 6.2217 6.9879 7.8884 9.4188 9.8523 11.4142 16.7419 18.0118 18.2127 18.5249 18.7270 19.1351 19.6038 20.1367 20.6123 21.3763 21.4895 21.9060 22.1386 22.6226 22.6965 23.0136 23.3149 23.7273 24.4224 25.1952 25.8021 26.1520 26.8345 27.1700 27.4498 27.8627 28.1401 28.3343 28.6237 28.7965 29.0374 29.3178 29.7689 29.9166 30.2011 31.2869 31.3815 31.5075 32.0797 32.6099 33.0615 33.9310 34.3776 35.0037 35.8966 36.8426 37.9141 39.3594 41.4068 41.9771 42.3344 42.5369 43.0517 43.3934 43.5970 43.8334 43.8690 43.8884 44.1010 44.1660 44.3037 44.6254 44.6813 44.9816 45.2558 45.3035 45.5651 45.9254 46.1851 46.4944 47.0352 47.9626 48.5510 48.9785 49.1675 50.0189 52.7008 56.1782 60.9732 61.0697 61.2714 61.6684 63.1427 64.5854 65.3529 66.3059 67.8865 68.2189 68.9779 69.2086 69.6722 72.3542 73.8484 75.7988 76.8296 78.6313 84.3443 85.3323 85.7958 266.6978 683.5005 683.9818 686.7455 689.7615 692.9196 693.8487 886.9541 887.5078 895.6078 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.752995 -0.378255 -0.351774 -0.396579 -0.761585 0.541153 0.527361 0.477855 0.470880 0.465798 -0.874046 0.515271 -0.864841 0.499176 0.510936 0.471492 -0.831388 0.472934 -0.833610 0.469037 -0.831794 0.461343 0.487640 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2470 9.3783 9.3518 9.3966 8.7616 0.4588 0.4726 0.5221 0.5291 0.5342 8.8740 0.4847 8.8648 0.5008 0.4891 0.5285 8.8314 0.5271 8.8336 0.5310 8.8318 0.5387 0.5124 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 1.0000 0.7530 -0.3783 -0.3518 -0.3966 -0.7616 0.5412 0.5274 0.4779 0.4709 0.4658 -0.8740 0.5153 -0.8648 0.4992 0.5109 0.4715 -0.8314 0.4729 -0.8336 0.4690 -0.8318 0.4613 0.4876 3.5737 1.0308 1.0674 1.0150 1.8804 0.7096 0.7436 0.7716 0.7626 0.7737 1.7270 0.7609 1.7167 0.7744 0.7639 0.7634 1.7355 0.7607 1.7453 0.7645 1.7262 0.7708 0.7470 3.5737 1.0308 1.0674 1.0150 1.8804 0.7096 0.7436 0.7716 0.7626 0.7737 1.7270 0.7609 1.7167 0.7744 0.7639 0.7634 1.7355 0.7607 1.7453 0.7645 1.7262 0.7708 0.7470 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9472 1.0163 0.8240 0.7158 0.1495 0.3874 0.7349 0.3158 0.5866 0.7255 0.7604 0.7526 0.5523 0.5286 0.2042 0.5841 0.7591 0.1860 0.2325 0.7586 0.7631 0.7690 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007436662 -781.984507397081 3.79218 -2.70686 1.08532 0.09979 0.50583 0.60561 3.72947 -2.95028 0.77919 1.46691 3.72860 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4775,-.013,-.4315;.1321,-1.0519,.2471;-1.3392,.6915,.367;.4851,.8621,-.9774;-1.2021,-.6423,-1.6075;-2.0062,-1.3992,-1.3333;1.9381,1.0604,-.5207;1.7693,-.926,1.7096;3.4082,3.811,1.4103;-3.364,-.3702,1.4457;2.8518,1.0706,-.113;3.1069,2.0127,.1812;-2.9146,-2.1834,-.9635;-3.3213,-1.852,-.1049;2.8584,.3938,.6701;-2.6199,-3.0935,-.8409;3.4809,3.4413,.5266;4.2256,3.8682,.0934;2.6724,-.5877,1.7583;3.2469,-1.3603,1.7653;-3.8182,-1.1922,1.2369;-4.759,-1.0429,1.371;-1.4888,-.0364,-2.3062; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 655.1812942726 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.964e-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 0.010 sec Total time needed 0.018 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4775,-.013,-.4315;.1321,-1.0519,.2471;-1.3392,.6915,.367;.4851,.8621,-.9774;-1.2021,-.6423,-1.6075;-2.0062,-1.3992,-1.3333;1.9381,1.0604,-.5207;1.7693,-.926,1.7096;3.4082,3.811,1.4103;-3.364,-.3702,1.4457;2.8518,1.0706,-.113;3.1069,2.0127,.1812;-2.9146,-2.1834,-.9635;-3.3213,-1.852,-.1049;2.8584,.3938,.6701;-2.6199,-3.0935,-.8409;3.4809,3.4413,.5266;4.2256,3.8682,.0934;2.6724,-.5877,1.7583;3.2469,-1.3603,1.7653;-3.8182,-1.1922,1.2369;-4.759,-1.0429,1.371;-1.4888,-.0364,-2.3062; -782.04847386 655.18129427 -1437.22976813 -2376.08486059 938.85509246 -1559.37455394 777.32608008 2.00607518 45.999991540674 45.999991540674 91.999983081348 -49.267936123143 -4.187163637096 -53.455099760239 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-17.4001 -16.8417 -16.6097 -16.5330 -16.2832 -16.0728 -15.9050 -15.7453 -15.5034 -15.1317 -14.9105 -14.8406 -14.8030 -14.4478 -14.1559 -0.8797 -0.5526 -0.3092 0.2970 0.8410 1.6989 1.7071 1.9813 2.2461 4.0942 4.3504 4.6293 4.8138 5.6313 5.8138 6.2217 6.9878 7.8881 9.4187 9.8521 11.4140 16.7419 18.0116 18.2127 18.5249 18.7269 19.1351 19.6038 20.1367 20.6122 21.3763 21.4895 21.9060 22.1386 22.6226 22.6965 23.0135 23.3149 23.7273 24.4223 25.1951 25.8020 26.1519 26.8345 27.1700 27.4499 27.8627 28.1401 28.3343 28.6238 28.7965 29.0373 29.3178 29.7689 29.9167 30.2011 31.2870 31.3815 31.5074 32.0796 32.6098 33.0615 33.9310 34.3775 35.0037 35.8965 36.8426 37.9139 39.3595 41.4067 41.9771 42.3343 42.5369 43.0517 43.3933 43.5970 43.8334 43.8690 43.8884 44.1011 44.1660 44.3037 44.6255 44.6813 44.9815 45.2555 45.3035 45.5650 45.9254 46.1851 46.4944 47.0351 47.9625 48.5510 48.9784 49.1675 50.0190 52.7006 56.1779 60.9730 61.0697 61.2714 61.6685 63.1425 64.5852 65.3530 66.3057 67.8865 68.2189 68.9777 69.2086 69.6722 72.3543 73.8484 75.7989 76.8294 78.6311 84.3443 85.3321 85.7956 266.6974 683.5005 683.9820 686.7455 689.7611 692.9196 693.8485 886.9546 887.5079 895.6079 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.752985 -0.378253 -0.351771 -0.396565 -0.761606 0.541155 0.527360 0.477855 0.470880 0.465795 -0.874048 0.515271 -0.864833 0.499174 0.510936 0.471490 -0.831387 0.472934 -0.833610 0.469037 -0.831789 0.461341 0.487648 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2470 9.3783 9.3518 9.3966 8.7616 0.4588 0.4726 0.5221 0.5291 0.5342 8.8740 0.4847 8.8648 0.5008 0.4891 0.5285 8.8314 0.5271 8.8336 0.5310 8.8318 0.5387 0.5124 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 1.0000 0.7530 -0.3783 -0.3518 -0.3966 -0.7616 0.5412 0.5274 0.4779 0.4709 0.4658 -0.8740 0.5153 -0.8648 0.4992 0.5109 0.4715 -0.8314 0.4729 -0.8336 0.4690 -0.8318 0.4613 0.4876 3.5737 1.0308 1.0674 1.0150 1.8803 0.7096 0.7436 0.7716 0.7626 0.7737 1.7270 0.7609 1.7167 0.7744 0.7639 0.7634 1.7355 0.7607 1.7453 0.7645 1.7262 0.7708 0.7470 3.5737 1.0308 1.0674 1.0150 1.8803 0.7096 0.7436 0.7716 0.7626 0.7737 1.7270 0.7609 1.7167 0.7744 0.7639 0.7634 1.7355 0.7607 1.7453 0.7645 1.7262 0.7708 0.7470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9472 1.0163 0.8240 0.7158 0.1495 0.3874 0.7349 0.3158 0.5866 0.7255 0.7604 0.7526 0.5523 0.5286 0.2042 0.5841 0.7591 0.1860 0.2325 0.7586 0.7631 0.7690 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007436662 -781.984505195277 3.79218 -2.70685 1.08533 0.09979 0.50583 0.60561 3.72947 -2.95030 0.77917 1.46691 3.72859