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:.9407,-.2911,.5351;2.1583,.3753,.5909;1.0944,-1.5785,.0564;.3129,-.2903,1.7754;.0459,.4958,-.4226;.5245,.8269,-1.2609;-.8142,-.0117,-.6951;2.1464,.6732,-2.4435;-4.2951,-.6931,1.2708;-1.2425,.705,2.2785;-2.0258,-.778,-1.0338;-2.7684,-.5636,-.4069;3.4534,-.3225,-1.9096;3.167,-1.2395,-1.9572;-1.8422,-1.7165,-.9484;3.412,-.1162,-.9668;-3.8115,-.0529,.7464;-3.2505,.4521,1.3785;1.3273,1.2197,-2.5039;1.6148,2.1355,-2.4929;-2.0587,1.2213,2.334;-1.8264,2.0817,1.9773; 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 665.7400545041 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 2.076e-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:.9407,-.2911,.5351;2.1583,.3753,.5909;1.0944,-1.5785,.0564;.3129,-.2903,1.7754;.0459,.4958,-.4226;.5245,.8269,-1.2609;-.8142,-.0117,-.6951;2.1464,.6732,-2.4435;-4.2951,-.6931,1.2708;-1.2425,.705,2.2785;-2.0258,-.778,-1.0338;-2.7684,-.5636,-.4069;3.4534,-.3225,-1.9096;3.167,-1.2395,-1.9572;-1.8422,-1.7165,-.9484;3.412,-.1162,-.9668;-3.8115,-.0529,.7464;-3.2505,.4521,1.3785;1.3273,1.2197,-2.5039;1.6148,2.1355,-2.4929;-2.0587,1.2213,2.334;-1.8264,2.0817,1.9773; -781.68735909 665.74005450 -1447.42741359 -2410.30301540 962.87560181 -1558.69262549 777.00526641 2.00602582 45.999954530326 45.999954530326 91.999909060653 -49.230396527407 -4.184861816275 -53.415258343681 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 -681.7357 -681.7106 -681.4913 -531.4178 -530.9883 -530.9499 -530.8355 -530.7561 -530.4806 -192.3261 -35.6997 -34.4683 -34.3190 -31.7415 -31.1425 -30.9379 -30.7616 -30.6055 -30.2398 -17.7470 -17.7125 -16.9207 -16.8991 -16.6714 -16.6169 -16.4246 -15.9196 -15.2889 -15.0833 -13.7914 -13.4445 -13.2244 -12.9245 -12.7496 -12.6231 -12.5045 -12.0794 -12.0530 -11.8201 -11.5115 -11.3022 -10.9018 -10.6856 -10.5640 -10.5314 -10.2626 2.6606 2.9945 3.7015 3.9670 4.2700 5.6151 6.0313 6.6488 7.5217 7.7998 7.8536 8.3541 8.8410 9.1779 9.9032 10.4633 11.2791 13.2495 13.8051 15.0325 21.6385 22.2015 22.5076 22.7489 23.3558 23.5302 23.8328 24.7840 24.8647 25.5075 25.5698 26.3018 26.4721 26.8715 27.1036 27.8128 28.1492 28.4167 29.4810 30.0297 30.3346 30.6318 31.1103 31.2140 31.4734 31.8753 32.0054 32.5196 32.7073 33.2796 33.4679 33.5531 33.9227 34.2106 34.3998 35.1419 35.2357 35.6789 36.1031 36.5905 36.7626 37.5205 37.7192 39.4190 40.0868 41.1234 42.0285 45.2759 45.6718 45.8455 46.6686 47.3704 47.5664 47.6588 47.7540 47.8735 47.9319 48.1518 48.1758 48.3209 48.4279 48.5136 48.6394 48.6883 48.9204 48.9408 49.1865 49.5392 50.5815 51.6140 51.7231 52.6601 53.0480 53.3908 54.1137 54.7977 56.7403 59.4216 65.3643 66.5347 66.9734 67.5913 68.0144 68.4345 69.3327 69.4257 70.0922 72.3877 73.3711 73.7597 74.1457 75.4905 76.2618 79.5927 82.0521 88.6215 88.9788 89.2360 270.1761 687.6572 688.4368 691.6092 693.5137 695.0478 698.1789 890.6530 891.3483 899.6860 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 0.727436 -0.387628 -0.379457 -0.379187 -0.821170 0.511066 0.518779 0.465375 0.425523 0.467706 -0.873101 0.474594 -0.836332 0.441112 0.438832 0.461497 -0.871576 0.462145 -0.861057 0.435563 -0.852891 0.432769 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 4.2726 9.3876 9.3795 9.3792 8.8212 0.4889 0.4812 0.5346 0.5745 0.5323 8.8731 0.5254 8.8363 0.5589 0.5612 0.5385 8.8716 0.5379 8.8611 0.5644 8.8529 0.5672 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 0.7274 -0.3876 -0.3795 -0.3792 -0.8212 0.5111 0.5188 0.4654 0.4255 0.4677 -0.8731 0.4746 -0.8363 0.4411 0.4388 0.4615 -0.8716 0.4621 -0.8611 0.4356 -0.8529 0.4328 3.6283 1.0234 1.0294 1.0381 1.8129 0.7634 0.7516 0.8073 0.8002 0.7935 1.6851 0.8010 1.7181 0.7893 0.7907 0.7914 1.6654 0.8091 1.6974 0.7919 1.6892 0.7937 3.6283 1.0234 1.0294 1.0381 1.8129 0.7634 0.7516 0.8073 0.8002 0.7935 1.6851 0.8010 1.7181 0.7893 0.7907 0.7914 1.6654 0.8091 1.6974 0.7919 1.6892 0.7937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9253 0.9852 0.9211 0.7045 0.5382 0.5126 0.2193 0.2330 0.1588 0.6474 0.7995 0.7076 0.6167 0.7851 0.1813 0.7855 0.7305 0.6543 0.1541 0.7905 0.7945 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 20 21 -0.007983224 -781.620033107586 -9.96237 9.46765 -0.49472 4.02697 -3.87227 0.15470 -6.82132 6.41500 -0.40632 0.65862 1.67408 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:.9409,-.293,.5364;2.158,.3735,.5932;1.0952,-1.5806,.0576;.3121,-.2933,1.7763;.0463,.4939,-.421;.5244,.8261,-1.2589;-.8141,-.0129,-.6945;2.145,.6739,-2.4428;-4.2975,-.6913,1.2674;-1.2392,.7077,2.276;-2.026,-.7768,-1.0346;-2.7679,-.5629,-.4068;3.4529,-.3201,-1.9094;3.1703,-1.2374,-1.9586;-1.842,-1.715,-.9477;3.4105,-.116,-.9667;-3.81,-.0524,.7453;-3.2486,.4499,1.3787;1.3249,1.2186,-2.5037;1.6111,2.1347,-2.4957;-2.0563,1.2221,2.333;-1.8277,2.0837,1.9781; 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 665.7917688363 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 2.074e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9409,-.293,.5364;2.158,.3735,.5932;1.0952,-1.5806,.0576;.3121,-.2933,1.7763;.0463,.4939,-.421;.5244,.8261,-1.2589;-.8141,-.0129,-.6945;2.145,.6739,-2.4428;-4.2975,-.6913,1.2674;-1.2392,.7077,2.276;-2.026,-.7768,-1.0346;-2.7679,-.5629,-.4068;3.4529,-.3201,-1.9094;3.1703,-1.2374,-1.9586;-1.842,-1.715,-.9477;3.4105,-.116,-.9667;-3.81,-.0524,.7453;-3.2486,.4499,1.3787;1.3249,1.2186,-2.5037;1.6111,2.1347,-2.4957;-2.0563,1.2221,2.333;-1.8277,2.0837,1.9781; -781.68735608 665.79176884 -1447.47912491 -2410.40655755 962.92743264 -1558.69920922 777.01185314 2.00601729 45.999954253594 45.999954253594 91.999908507188 -49.231258756908 -4.184944895395 -53.416203652303 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 -681.7335 -681.7119 -681.4860 -531.4159 -530.9860 -530.9503 -530.8358 -530.7507 -530.4839 -192.3236 -35.6980 -34.4683 -34.3144 -31.7423 -31.1478 -30.9405 -30.7637 -30.6081 -30.2438 -17.7468 -17.7129 -16.9219 -16.8999 -16.6769 -16.6230 -16.4298 -15.9189 -15.2863 -15.0824 -13.7915 -13.4450 -13.2221 -12.9223 -12.7492 -12.6213 -12.5052 -12.0796 -12.0516 -11.8195 -11.5088 -11.3002 -10.9011 -10.6867 -10.5657 -10.5293 -10.2671 2.6636 2.9976 3.7048 3.9698 4.2698 5.6188 6.0394 6.6540 7.5240 7.8058 7.8557 8.3590 8.8455 9.1811 9.9061 10.4727 11.2872 13.2519 13.8106 15.0348 21.6365 22.2030 22.5124 22.7608 23.3574 23.5298 23.8306 24.7848 24.8676 25.5145 25.5722 26.3074 26.4757 26.8695 27.1054 27.8054 28.1511 28.4182 29.4787 30.0323 30.3400 30.6341 31.1117 31.2151 31.4721 31.8863 32.0090 32.5245 32.7088 33.2793 33.4722 33.5584 33.9223 34.2069 34.3973 35.1428 35.2380 35.6827 36.1045 36.5928 36.7675 37.5217 37.7238 39.4212 40.0903 41.1257 42.0333 45.2785 45.6776 45.8463 46.6717 47.3686 47.5691 47.6589 47.7571 47.8723 47.9310 48.1522 48.1760 48.3189 48.4257 48.5102 48.6391 48.6904 48.9215 48.9423 49.1854 49.5423 50.5976 51.6156 51.7267 52.6562 53.0441 53.3936 54.1124 54.8047 56.7414 59.4327 65.3860 66.5460 67.0046 67.5920 68.0295 68.4521 69.3400 69.4318 70.0965 72.4131 73.3922 73.7721 74.1501 75.4944 76.2826 79.6105 82.0587 88.6201 88.9870 89.2397 270.1811 687.6652 688.4484 691.6201 693.5213 695.0606 698.1839 890.6561 891.3485 899.6863 -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 0.727458 -0.387398 -0.379620 -0.379291 -0.821103 0.511015 0.518735 0.465405 0.425668 0.467855 -0.872921 0.474605 -0.836493 0.441173 0.438756 0.461582 -0.871642 0.462240 -0.861087 0.435509 -0.853198 0.432752 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 4.2725 9.3874 9.3796 9.3793 8.8211 0.4890 0.4813 0.5346 0.5743 0.5321 8.8729 0.5254 8.8365 0.5588 0.5612 0.5384 8.8716 0.5378 8.8611 0.5645 8.8532 0.5672 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 0.7275 -0.3874 -0.3796 -0.3793 -0.8211 0.5110 0.5187 0.4654 0.4257 0.4679 -0.8729 0.4746 -0.8365 0.4412 0.4388 0.4616 -0.8716 0.4622 -0.8611 0.4355 -0.8532 0.4328 3.6282 1.0238 1.0292 1.0380 1.8129 0.7635 0.7516 0.8073 0.8001 0.7934 1.6854 0.8010 1.7179 0.7892 0.7907 0.7913 1.6654 0.8091 1.6973 0.7919 1.6887 0.7937 3.6282 1.0238 1.0292 1.0380 1.8129 0.7635 0.7516 0.8073 0.8001 0.7934 1.6854 0.8010 1.7179 0.7892 0.7907 0.7913 1.6654 0.8091 1.6973 0.7919 1.6887 0.7937 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9257 0.9850 0.9207 0.7047 0.5383 0.5122 0.2193 0.2334 0.1587 0.6474 0.7993 0.7073 0.6166 0.7851 0.1815 0.7855 0.7304 0.6543 0.1540 0.7906 0.7945 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 20 21 -0.007983742 -781.620040121300 -9.96354 9.46567 -0.49787 4.04593 -3.88781 0.15812 -6.83435 6.42485 -0.40950 0.66375 1.68711 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:.941,-.3008,.5416;2.1574,.3653,.6002;1.096,-1.5889,.0623;.31,-.3035,1.7808;.0476,.4867,-.4145;.5228,.8214,-1.2523;-.8153,-.0163,-.6897;2.139,.6751,-2.4422;-4.3031,-.6841,1.2586;-1.2271,.7151,2.2678;-2.0251,-.7746,-1.038;-2.7677,-.5583,-.4114;3.4528,-.3087,-1.9078;3.183,-1.2285,-1.9651;-1.8421,-1.7125,-.9431;3.4056,-.1128,-.9644;-3.8039,-.0511,.7408;-3.2435,.4491,1.3756;1.316,1.2149,-2.5031;1.5978,2.1323,-2.5056;-2.0478,1.2231,2.3297;-1.8312,2.0899,1.9817; 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 665.9464061662 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 2.066e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.941,-.3008,.5416;2.1574,.3653,.6002;1.096,-1.5889,.0623;.31,-.3035,1.7808;.0476,.4867,-.4145;.5228,.8214,-1.2523;-.8153,-.0163,-.6897;2.139,.6751,-2.4422;-4.3031,-.6841,1.2586;-1.2271,.7151,2.2678;-2.0251,-.7746,-1.038;-2.7677,-.5583,-.4114;3.4528,-.3087,-1.9078;3.183,-1.2285,-1.9651;-1.8421,-1.7125,-.9431;3.4056,-.1128,-.9644;-3.8039,-.0511,.7408;-3.2435,.4491,1.3756;1.316,1.2149,-2.5031;1.5978,2.1323,-2.5056;-2.0478,1.2231,2.3297;-1.8312,2.0899,1.9817; -781.68734856 665.94640617 -1447.63375472 -2410.72643410 963.09267938 -1558.70627739 777.01892883 2.00600812 45.999953881996 45.999953881996 91.999907763993 -49.232446334586 -4.185114364560 -53.417560699146 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 -681.7256 -681.7110 -681.4689 -531.4068 -530.9765 -530.9432 -530.8375 -530.7335 -530.4903 -192.3141 -35.6903 -34.4661 -34.2977 -31.7403 -31.1506 -30.9401 -30.7595 -30.6065 -30.2490 -17.7454 -17.7106 -16.9251 -16.8956 -16.6877 -16.6311 -16.4438 -15.9140 -15.2753 -15.0767 -13.7898 -13.4444 -13.2111 -12.9120 -12.7457 -12.6109 -12.5016 -12.0748 -12.0444 -11.8114 -11.4981 -11.2901 -10.8960 -10.6868 -10.5641 -10.5212 -10.2744 2.6707 3.0032 3.7117 3.9742 4.2683 5.6274 6.0646 6.6720 7.5276 7.8213 7.8619 8.3727 8.8592 9.1881 9.9126 10.5060 11.3156 13.2593 13.8298 15.0413 21.6302 22.2105 22.5305 22.7892 23.3679 23.5266 23.8213 24.7800 24.8677 25.5320 25.5746 26.3119 26.4739 26.8526 27.1068 27.7776 28.1577 28.4215 29.4748 30.0417 30.3605 30.6400 31.1162 31.2231 31.4715 31.9256 32.0269 32.5333 32.7145 33.2809 33.4808 33.5800 33.9190 34.1936 34.3988 35.1468 35.2501 35.6873 36.1010 36.5980 36.7727 37.5248 37.7400 39.4370 40.1155 41.1369 42.0462 45.2917 45.6974 45.8514 46.6879 47.3698 47.5834 47.6663 47.7704 47.8727 47.9345 48.1552 48.1877 48.3156 48.4254 48.4992 48.6493 48.7067 48.9254 48.9480 49.1824 49.5587 50.6422 51.6246 51.7427 52.6423 53.0387 53.4084 54.1067 54.8198 56.7402 59.4698 65.4306 66.5757 67.1011 67.5903 68.0518 68.4734 69.3301 69.4379 70.1023 72.4581 73.4242 73.7994 74.1643 75.5225 76.3382 79.6718 82.0799 88.6185 89.0162 89.2498 270.1985 687.6887 688.4875 691.6482 693.5366 695.0741 698.1998 890.6689 891.3457 899.6858 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 0.727812 -0.386659 -0.380014 -0.379746 -0.820935 0.510908 0.518533 0.465419 0.426268 0.468447 -0.872649 0.475016 -0.836789 0.441069 0.438742 0.461861 -0.872234 0.462554 -0.861346 0.435382 -0.854114 0.432477 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 4.2722 9.3867 9.3800 9.3797 8.8209 0.4891 0.4815 0.5346 0.5737 0.5316 8.8726 0.5250 8.8368 0.5589 0.5613 0.5381 8.8722 0.5374 8.8613 0.5646 8.8541 0.5675 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 0.7278 -0.3867 -0.3800 -0.3797 -0.8209 0.5109 0.5185 0.4654 0.4263 0.4684 -0.8726 0.4750 -0.8368 0.4411 0.4387 0.4619 -0.8722 0.4626 -0.8613 0.4354 -0.8541 0.4325 3.6276 1.0248 1.0286 1.0374 1.8127 0.7638 0.7518 0.8072 0.7997 0.7932 1.6863 0.8004 1.7175 0.7891 0.7907 0.7912 1.6647 0.8089 1.6968 0.7920 1.6873 0.7939 3.6276 1.0248 1.0286 1.0374 1.8127 0.7638 0.7518 0.8072 0.7997 0.7932 1.6863 0.8004 1.7175 0.7891 0.7907 0.7912 1.6647 0.8089 1.6968 0.7920 1.6873 0.7939 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9265 0.9849 0.9192 0.7053 0.5388 0.5109 0.2190 0.2349 0.1585 0.6475 0.7988 0.7059 0.6160 0.7852 0.1816 0.7858 0.7299 0.6542 0.1538 0.7907 0.7947 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 20 21 -0.007985037 -781.620031900673 -9.97127 9.45533 -0.51594 4.12620 -3.94881 0.17739 -6.88418 6.46311 -0.42107 0.68918 1.75175 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:.9405,-.3025,.5424;2.1572,.3634,.6012;1.0954,-1.5904,.0632;.3094,-.3046,1.7816;.0474,.485,-.4141;.5227,.8201,-1.2516;-.8148,-.0191,-.6904;2.1394,.6766,-2.4416;-4.3048,-.6804,1.2563;-1.2272,.7137,2.2671;-2.0254,-.7754,-1.0374;-2.7671,-.5599,-.4091;3.4541,-.3056,-1.9069;3.1867,-1.2266,-1.9667;-1.8423,-1.7134,-.9447;3.4037,-.1104,-.9628;-3.8044,-.0471,.7399;-3.2416,.4491,1.3761;1.3145,1.2136,-2.5036;1.593,2.1321,-2.5078;-2.0469,1.2236,2.3285;-1.8273,2.0906,1.982; 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 665.9280899726 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 2.065e-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:.9405,-.3025,.5424;2.1572,.3634,.6012;1.0954,-1.5904,.0632;.3094,-.3046,1.7816;.0474,.485,-.4141;.5227,.8201,-1.2516;-.8148,-.0191,-.6904;2.1394,.6766,-2.4416;-4.3048,-.6804,1.2563;-1.2272,.7137,2.2671;-2.0254,-.7754,-1.0374;-2.7671,-.5599,-.4091;3.4541,-.3056,-1.9069;3.1867,-1.2266,-1.9667;-1.8423,-1.7134,-.9447;3.4037,-.1104,-.9628;-3.8044,-.0471,.7399;-3.2416,.4491,1.3761;1.3145,1.2136,-2.5036;1.593,2.1321,-2.5078;-2.0469,1.2236,2.3285;-1.8273,2.0906,1.982; -781.68737049 665.92808997 -1447.61546047 -2410.68958874 963.07412827 -1558.70146428 777.01409379 2.00601440 45.999954129619 45.999954129619 91.999908259238 -49.231813938690 -4.185086906624 -53.416900845314 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 -681.7276 -681.7134 -681.4703 -531.4076 -530.9754 -530.9430 -530.8390 -530.7343 -530.4896 -192.3160 -35.6919 -34.4671 -34.3002 -31.7403 -31.1458 -30.9379 -30.7565 -30.6037 -30.2477 -17.7461 -17.7094 -16.9248 -16.8953 -16.6855 -16.6264 -16.4425 -15.9145 -15.2767 -15.0776 -13.7887 -13.4417 -13.2111 -12.9137 -12.7463 -12.6100 -12.5008 -12.0761 -12.0449 -11.8121 -11.4998 -11.2908 -10.8955 -10.6859 -10.5631 -10.5207 -10.2756 2.6694 3.0012 3.7099 3.9700 4.2675 5.6248 6.0638 6.6718 7.5261 7.8212 7.8617 8.3729 8.8574 9.1892 9.9107 10.5059 11.3155 13.2590 13.8240 15.0395 21.6290 22.2159 22.5328 22.7898 23.3680 23.5264 23.8235 24.7759 24.8616 25.5301 25.5741 26.3067 26.4783 26.8514 27.1015 27.7817 28.1554 28.4193 29.4716 30.0406 30.3570 30.6415 31.1192 31.2195 31.4742 31.9234 32.0249 32.5316 32.7138 33.2813 33.4780 33.5756 33.9174 34.1866 34.3963 35.1449 35.2467 35.6840 36.0974 36.5975 36.7763 37.5267 37.7376 39.4342 40.1118 41.1405 42.0465 45.2880 45.6943 45.8508 46.6887 47.3754 47.5805 47.6681 47.7711 47.8722 47.9382 48.1571 48.1880 48.3186 48.4275 48.5029 48.6481 48.7161 48.9247 48.9475 49.1823 49.5592 50.6465 51.6230 51.7397 52.6412 53.0420 53.4015 54.1047 54.8152 56.7307 59.4681 65.4224 66.5713 67.0995 67.5869 68.0571 68.4864 69.3475 69.4393 70.1047 72.4345 73.4325 73.7937 74.1581 75.5143 76.3283 79.6715 82.0782 88.6187 89.0116 89.2476 270.1954 687.6875 688.4910 691.6538 693.5451 695.0883 698.2041 890.6667 891.3391 899.6812 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 0.727888 -0.386782 -0.379791 -0.379806 -0.820956 0.510799 0.518597 0.465341 0.426105 0.468452 -0.872531 0.474815 -0.836813 0.440976 0.438710 0.461923 -0.871980 0.462593 -0.861332 0.435348 -0.854136 0.432579 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 4.2721 9.3868 9.3798 9.3798 8.8210 0.4892 0.4814 0.5347 0.5739 0.5315 8.8725 0.5252 8.8368 0.5590 0.5613 0.5381 8.8720 0.5374 8.8613 0.5647 8.8541 0.5674 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 0.7279 -0.3868 -0.3798 -0.3798 -0.8210 0.5108 0.5186 0.4653 0.4261 0.4685 -0.8725 0.4748 -0.8368 0.4410 0.4387 0.4619 -0.8720 0.4626 -0.8613 0.4353 -0.8541 0.4326 3.6275 1.0247 1.0289 1.0374 1.8126 0.7640 0.7516 0.8073 0.7998 0.7932 1.6862 0.8006 1.7174 0.7891 0.7907 0.7912 1.6650 0.8088 1.6968 0.7921 1.6873 0.7939 3.6275 1.0247 1.0289 1.0374 1.8126 0.7640 0.7516 0.8073 0.7998 0.7932 1.6862 0.8006 1.7174 0.7891 0.7907 0.7912 1.6650 0.8088 1.6968 0.7921 1.6873 0.7939 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9260 0.9853 0.9190 0.7055 0.5388 0.5106 0.2191 0.2350 0.1587 0.6474 0.7989 0.7058 0.6157 0.7852 0.1820 0.7859 0.7295 0.6540 0.1539 0.7907 0.7946 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 20 21 -0.007984793 -781.620034599415 -9.96639 9.45171 -0.51467 4.13504 -3.96127 0.17377 -6.89266 6.46974 -0.42292 0.68844 1.74987 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:.9405,-.3025,.5424;2.1572,.3634,.6012;1.0954,-1.5904,.0632;.3094,-.3046,1.7816;.0474,.485,-.4141;.5227,.8201,-1.2516;-.8148,-.0191,-.6904;2.1394,.6766,-2.4416;-4.3048,-.6804,1.2563;-1.2272,.7137,2.2671;-2.0254,-.7754,-1.0374;-2.7671,-.5599,-.4091;3.4541,-.3056,-1.9069;3.1867,-1.2266,-1.9667;-1.8423,-1.7134,-.9447;3.4037,-.1104,-.9628;-3.8044,-.0471,.7399;-3.2416,.4491,1.3761;1.3145,1.2136,-2.5036;1.593,2.1321,-2.5078;-2.0469,1.2236,2.3285;-1.8273,2.0906,1.982; 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 665.9280899726 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 2.065e-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 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9405,-.3025,.5424;2.1572,.3634,.6012;1.0954,-1.5904,.0632;.3094,-.3046,1.7816;.0474,.485,-.4141;.5227,.8201,-1.2516;-.8148,-.0191,-.6904;2.1394,.6766,-2.4416;-4.3048,-.6804,1.2563;-1.2272,.7137,2.2671;-2.0254,-.7754,-1.0374;-2.7671,-.5599,-.4091;3.4541,-.3056,-1.9069;3.1867,-1.2266,-1.9667;-1.8423,-1.7134,-.9447;3.4037,-.1104,-.9628;-3.8044,-.0471,.7399;-3.2416,.4491,1.3761;1.3145,1.2136,-2.5036;1.593,2.1321,-2.5078;-2.0469,1.2236,2.3285;-1.8273,2.0906,1.982; -781.68738905 665.92808997 -1447.61547902 -2410.69064628 963.07516727 -1558.70264787 777.01525882 2.00601292 45.999954131147 45.999954131147 91.999908262295 -49.231847887421 -4.185088216066 -53.416936103487 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 -681.7273 -681.7127 -681.4703 -531.4082 -530.9769 -530.9483 -530.8400 -530.7344 -530.4926 -192.3158 -35.6917 -34.4669 -34.3001 -31.7405 -31.1469 -30.9385 -30.7571 -30.6044 -30.2485 -17.7461 -17.7094 -16.9252 -16.8959 -16.6859 -16.6273 -16.4431 -15.9145 -15.2766 -15.0774 -13.7891 -13.4423 -13.2116 -12.9137 -12.7463 -12.6105 -12.5012 -12.0765 -12.0448 -11.8124 -11.4996 -11.2909 -10.8960 -10.6868 -10.5642 -10.5209 -10.2765 2.6692 3.0009 3.7098 3.9697 4.2673 5.6245 6.0636 6.6717 7.5260 7.8209 7.8614 8.3727 8.8573 9.1889 9.9105 10.5058 11.3155 13.2591 13.8241 15.0396 21.6288 22.2156 22.5326 22.7897 23.3678 23.5261 23.8233 24.7757 24.8610 25.5298 25.5740 26.3061 26.4778 26.8512 27.1011 27.7815 28.1549 28.4190 29.4711 30.0405 30.3567 30.6412 31.1185 31.2191 31.4735 31.9234 32.0247 32.5312 32.7137 33.2814 33.4777 33.5751 33.9171 34.1865 34.3962 35.1450 35.2466 35.6840 36.0973 36.5975 36.7763 37.5267 37.7377 39.4340 40.1117 41.1404 42.0464 45.2880 45.6943 45.8508 46.6881 47.3747 47.5802 47.6676 47.7708 47.8717 47.9375 48.1568 48.1874 48.3180 48.4270 48.5023 48.6477 48.7149 48.9246 48.9472 49.1820 49.5589 50.6463 51.6227 51.7395 52.6406 53.0417 53.4011 54.1043 54.8152 56.7306 59.4682 65.4213 66.5713 67.0995 67.5869 68.0567 68.4860 69.3471 69.4392 70.1047 72.4332 73.4323 73.7933 74.1576 75.5139 76.3280 79.6713 82.0782 88.6188 89.0118 89.2477 270.1956 687.6847 688.4892 691.6526 693.5432 695.0866 698.2035 890.6670 891.3394 899.6815 -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 0.727890 -0.386776 -0.379792 -0.379804 -0.820963 0.510804 0.518600 0.465353 0.426124 0.468454 -0.872542 0.474823 -0.836885 0.441006 0.438717 0.461951 -0.872020 0.462606 -0.861348 0.435358 -0.854135 0.432579 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 4.2721 9.3868 9.3798 9.3798 8.8210 0.4892 0.4814 0.5346 0.5739 0.5315 8.8725 0.5252 8.8369 0.5590 0.5613 0.5380 8.8720 0.5374 8.8613 0.5646 8.8541 0.5674 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 0.7279 -0.3868 -0.3798 -0.3798 -0.8210 0.5108 0.5186 0.4654 0.4261 0.4685 -0.8725 0.4748 -0.8369 0.4410 0.4387 0.4620 -0.8720 0.4626 -0.8613 0.4354 -0.8541 0.4326 3.6275 1.0247 1.0289 1.0374 1.8126 0.7640 0.7516 0.8072 0.7998 0.7932 1.6862 0.8006 1.7173 0.7891 0.7907 0.7912 1.6650 0.8088 1.6968 0.7920 1.6873 0.7939 3.6275 1.0247 1.0289 1.0374 1.8126 0.7640 0.7516 0.8072 0.7998 0.7932 1.6862 0.8006 1.7173 0.7891 0.7907 0.7912 1.6650 0.8088 1.6968 0.7920 1.6873 0.7939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9260 0.9853 0.9190 0.7055 0.5388 0.5106 0.2191 0.2350 0.1587 0.6474 0.7989 0.7058 0.6157 0.7852 0.1820 0.7858 0.7295 0.6539 0.1539 0.7907 0.7946 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 20 21 -0.007984793 -781.620053152646 -9.96639 9.45171 -0.51468 4.13504 -3.96132 0.17372 -6.89266 6.46983 -0.42283 0.68837 1.74971