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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0534,.0845,-.9204;-1.1195,-.2173,-1.566;.1732,1.4127,-.5812;.1431,-.7022,.2737;1.2043,-.2653,-1.8136;-1.2045,-.5491,1.185;2.2789,-.1429,-1.4623;4.2138,-1.3033,1.7877;-3.5555,-.9075,-.9902;-1.8101,2.7893,2.2521;3.4496,-.0221,-1.0374;3.8021,.8696,-1.1302;-2.0724,-.2475,1.5571;-2.8183,-.5777,.9222;3.5279,-.3032,-.0789;-2.0519,.786,1.5789;-3.7848,-1.0779,-.0709;-4.7337,-.9576,.0254;3.4959,-.7668,1.4406;2.6773,-1.1697,1.742;-1.9642,2.254,1.4682;-1.327,2.5282,.7979;1.0657,-1.0032,-2.418; 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 673.0438880600 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 1.882e-02 Time for diagonalization 0.053 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.074 sec Total time needed 0.335 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0534,.0845,-.9204;-1.1195,-.2173,-1.566;.1732,1.4127,-.5812;.1431,-.7022,.2737;1.2043,-.2653,-1.8136;-1.2045,-.5491,1.185;2.2789,-.1429,-1.4623;4.2138,-1.3033,1.7877;-3.5555,-.9075,-.9902;-1.8101,2.7893,2.2521;3.4496,-.0221,-1.0374;3.8021,.8696,-1.1302;-2.0724,-.2475,1.5571;-2.8183,-.5777,.9222;3.5279,-.3032,-.0789;-2.0519,.786,1.5789;-3.7848,-1.0779,-.0709;-4.7337,-.9576,.0254;3.4959,-.7668,1.4406;2.6773,-1.1697,1.742;-1.9642,2.254,1.4682;-1.327,2.5282,.7979;1.0657,-1.0032,-2.418; -782.04691274 673.04388806 -1455.09080080 -2411.40341859 956.31261779 -1559.37883950 777.33192676 2.00606560 46.000019813795 46.000019813795 92.000039627591 -49.269379372622 -4.187027005733 -53.456406378355 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 -685.7501 -685.2249 -685.2202 -536.0197 -535.2067 -535.1232 -535.0887 -535.0822 -534.7406 -196.0666 -39.4680 -38.1925 -38.0566 -36.4883 -35.6900 -35.1104 -34.9365 -34.9024 -34.5263 -21.9628 -21.9157 -21.7553 -21.4227 -21.0941 -20.9119 -20.8915 -20.5575 -19.8613 -19.0729 -18.8033 -17.9957 -17.5256 -16.7798 -16.7605 -16.6025 -16.4548 -16.2412 -15.9406 -15.7697 -15.5790 -15.1955 -15.0790 -14.8967 -14.8359 -14.7232 -14.5034 -0.9999 -0.7406 -0.3311 0.0919 0.6635 1.5249 1.7564 1.8566 2.0846 3.9690 4.1954 4.3332 4.6356 5.2757 5.8035 5.9222 6.9197 8.0044 8.6438 10.1192 11.2756 16.5995 17.6821 17.9504 18.5358 18.9241 19.2165 19.2401 20.4741 20.6930 21.0553 21.4747 21.8067 21.9918 22.4034 22.5628 22.8353 23.0246 23.7498 24.4707 25.0202 25.8488 26.3135 26.6419 27.1607 27.3030 27.6733 28.0170 28.1415 28.4417 28.6757 29.2362 29.4803 29.5632 30.0703 30.4439 30.9145 31.2480 31.4898 31.9663 32.3393 32.5954 33.2315 34.0690 34.4865 35.4341 35.8451 38.1198 38.6790 41.5642 41.8808 42.1711 42.5246 43.0130 43.2304 43.5772 43.6294 43.8219 43.8545 43.8550 44.0239 44.2036 44.2761 44.3979 44.9374 45.1510 45.3697 45.4756 45.6028 45.8968 46.2100 47.0388 47.9778 48.3944 48.9387 49.0917 50.1160 52.8859 56.6521 60.4734 61.1016 61.2918 61.3067 62.9749 64.2907 64.9519 66.0541 67.9634 68.2533 68.4564 68.7162 69.3273 72.1937 73.8980 74.6655 77.5362 78.7264 83.8891 85.0940 85.9135 266.9010 683.3932 683.5601 686.9583 689.4780 692.8629 693.5102 886.2576 887.4554 895.7856 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 0.747466 -0.366177 -0.364972 -0.420326 -0.757476 0.516827 0.544559 0.463734 0.476095 0.470661 -0.864721 0.474277 -0.860237 0.518101 0.499207 0.512806 -0.830410 0.472714 -0.826703 0.458737 -0.835411 0.479948 0.491303 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 4.2525 9.3662 9.3650 9.4203 8.7575 0.4832 0.4554 0.5363 0.5239 0.5293 8.8647 0.5257 8.8602 0.4819 0.5008 0.4872 8.8304 0.5273 8.8267 0.5413 8.8354 0.5201 0.5087 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 0.7475 -0.3662 -0.3650 -0.4203 -0.7575 0.5168 0.5446 0.4637 0.4761 0.4707 -0.8647 0.4743 -0.8602 0.5181 0.4992 0.5128 -0.8304 0.4727 -0.8267 0.4587 -0.8354 0.4799 0.4913 3.5871 1.0453 1.0480 0.9895 1.8850 0.7573 0.7073 0.7684 0.7632 0.7634 1.7179 0.7608 1.7510 0.7550 0.7747 0.7609 1.7420 0.7615 1.7289 0.7746 1.7396 0.7661 0.7442 3.5871 1.0453 1.0480 0.9895 1.8850 0.7573 0.7073 0.7684 0.7632 0.7634 1.7179 0.7608 1.7510 0.7550 0.7747 0.7609 1.7420 0.7615 1.7289 0.7746 1.7396 0.7661 0.7442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9933 0.9794 0.7976 0.7355 0.1425 0.3787 0.7309 0.6098 0.3184 0.7672 0.7472 0.7607 0.7569 0.5906 0.5325 0.5330 0.2193 0.1797 0.2249 0.7583 0.7677 0.7310 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007759504 -781.983411480405 1.23254 -1.05594 0.17660 -0.87940 0.75415 -0.12524 7.22659 -6.10195 1.12464 1.14529 2.91109 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0532,.0846,-.9203;-1.1196,-.218,-1.5659;.1724,1.413,-.5817;.1432,-.7017,.2741;1.2041,-.2649,-1.8135;-1.2041,-.5486,1.1858;2.2785,-.1415,-1.4621;4.214,-1.3045,1.7863;-3.5549,-.9084,-.9901;-1.8118,2.7901,2.2514;3.4494,-.0221,-1.0377;3.8019,.8698,-1.1282;-2.0724,-.2473,1.5574;-2.8179,-.5781,.9224;3.5283,-.3059,-.08;-2.0522,.7863,1.5787;-3.7847,-1.0777,-.0707;-4.7337,-.9577,.025;3.4964,-.7667,1.4408;2.6777,-1.1692,1.7423;-1.9642,2.2541,1.4676;-1.3258,2.5279,.7983;1.0658,-1.0027,-2.4181; 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 673.0465763760 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 1.881e-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 0.014 sec Total time needed 0.020 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0532,.0846,-.9203;-1.1196,-.218,-1.5659;.1724,1.413,-.5817;.1432,-.7017,.2741;1.2041,-.2649,-1.8135;-1.2041,-.5486,1.1858;2.2785,-.1415,-1.4621;4.214,-1.3045,1.7863;-3.5549,-.9084,-.9901;-1.8118,2.7901,2.2514;3.4494,-.0221,-1.0377;3.8019,.8698,-1.1282;-2.0724,-.2473,1.5574;-2.8179,-.5781,.9224;3.5283,-.3059,-.08;-2.0522,.7863,1.5787;-3.7847,-1.0777,-.0707;-4.7337,-.9577,.025;3.4964,-.7667,1.4408;2.6777,-1.1692,1.7423;-1.9642,2.2541,1.4676;-1.3258,2.5279,.7983;1.0658,-1.0027,-2.4181; -782.04690840 673.04657638 -1455.09348478 -2411.40820595 956.31472117 -1559.37851611 777.33160771 2.00606601 46.000019885664 46.000019885664 92.000039771329 -49.269372607506 -4.187028723137 -53.456401330643 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 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-17.9956 -17.5260 -16.7798 -16.7606 -16.6026 -16.4551 -16.2403 -15.9411 -15.7701 -15.5791 -15.1961 -15.0799 -14.8958 -14.8348 -14.7231 -14.5044 -0.9998 -0.7411 -0.3305 0.0918 0.6634 1.5240 1.7569 1.8575 2.0845 3.9687 4.1959 4.3343 4.6345 5.2741 5.8026 5.9214 6.9229 8.0036 8.6436 10.1198 11.2751 16.5992 17.6827 17.9519 18.5309 18.9226 19.2165 19.2408 20.4761 20.6933 21.0557 21.4741 21.8069 21.9921 22.4049 22.5614 22.8341 23.0254 23.7510 24.4730 25.0201 25.8469 26.3126 26.6410 27.1588 27.3046 27.6724 28.0205 28.1391 28.4406 28.6758 29.2360 29.4800 29.5621 30.0687 30.4439 30.9159 31.2490 31.4903 31.9661 32.3398 32.5961 33.2309 34.0695 34.4877 35.4350 35.8470 38.1208 38.6814 41.5645 41.8796 42.1720 42.5264 43.0136 43.2302 43.5732 43.6304 43.8219 43.8556 43.8561 44.0255 44.2028 44.2747 44.3971 44.9366 45.1502 45.3711 45.4751 45.6041 45.8984 46.2117 47.0387 47.9790 48.3954 48.9393 49.0925 50.1121 52.8838 56.6525 60.4687 61.1023 61.2901 61.3081 62.9754 64.2914 64.9407 66.0547 67.9636 68.2528 68.4568 68.7158 69.3281 72.1886 73.8969 74.6721 77.5363 78.7278 83.8886 85.0949 85.9132 266.9012 683.3944 683.5616 686.9597 689.4750 692.8641 693.5108 886.2557 887.4554 895.7852 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 0.747480 -0.366167 -0.364967 -0.420327 -0.757490 0.516811 0.544593 0.463697 0.476098 0.470655 -0.864724 0.474309 -0.860227 0.518136 0.499132 0.512804 -0.830459 0.472735 -0.826624 0.458712 -0.835439 0.479945 0.491316 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 4.2525 9.3662 9.3650 9.4203 8.7575 0.4832 0.4554 0.5363 0.5239 0.5293 8.8647 0.5257 8.8602 0.4819 0.5009 0.4872 8.8305 0.5273 8.8266 0.5413 8.8354 0.5201 0.5087 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 0.7475 -0.3662 -0.3650 -0.4203 -0.7575 0.5168 0.5446 0.4637 0.4761 0.4707 -0.8647 0.4743 -0.8602 0.5181 0.4991 0.5128 -0.8305 0.4727 -0.8266 0.4587 -0.8354 0.4799 0.4913 3.5870 1.0453 1.0480 0.9895 1.8850 0.7573 0.7072 0.7684 0.7632 0.7634 1.7179 0.7608 1.7510 0.7550 0.7748 0.7609 1.7419 0.7615 1.7290 0.7746 1.7395 0.7661 0.7442 3.5870 1.0453 1.0480 0.9895 1.8850 0.7573 0.7072 0.7684 0.7632 0.7634 1.7179 0.7608 1.7510 0.7550 0.7748 0.7609 1.7419 0.7615 1.7290 0.7746 1.7395 0.7661 0.7442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9933 0.9794 0.7976 0.7355 0.1425 0.3786 0.7309 0.6098 0.3184 0.7672 0.7472 0.7607 0.7569 0.5907 0.5325 0.5330 0.2192 0.1798 0.2249 0.7583 0.7677 0.7310 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007759685 -781.983398412164 1.23508 -1.05767 0.17740 -0.88216 0.75392 -0.12824 7.22677 -6.10174 1.12503 1.14613 2.91324 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0533,.0847,-.9202;-1.1196,-.2173,-1.5658;.1729,1.413,-.5813;.1431,-.7018,.274;1.2041,-.265,-1.8135;-1.2041,-.5487,1.1857;2.2786,-.1424,-1.4621;4.2142,-1.3044,1.7866;-3.5549,-.9082,-.9901;-1.8112,2.7902,2.2513;3.4493,-.0222,-1.0373;3.802,.8695,-1.1295;-2.0724,-.2473,1.5574;-2.8179,-.5777,.9222;3.5277,-.3038,-.079;-2.052,.7862,1.5789;-3.7845,-1.078,-.0708;-4.7335,-.9581,.025;3.4963,-.7672,1.4408;2.6778,-1.1703,1.7423;-1.9644,2.2541,1.4677;-1.3269,2.5281,.7976;1.0654,-1.0024,-2.4184; 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 673.0479207188 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 1.881e-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 0.030 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0533,.0847,-.9202;-1.1196,-.2173,-1.5658;.1729,1.413,-.5813;.1431,-.7018,.274;1.2041,-.265,-1.8135;-1.2041,-.5487,1.1857;2.2786,-.1424,-1.4621;4.2142,-1.3044,1.7866;-3.5549,-.9082,-.9901;-1.8112,2.7902,2.2513;3.4493,-.0222,-1.0373;3.802,.8695,-1.1295;-2.0724,-.2473,1.5574;-2.8179,-.5777,.9222;3.5277,-.3038,-.079;-2.052,.7862,1.5789;-3.7845,-1.078,-.0708;-4.7335,-.9581,.025;3.4963,-.7672,1.4408;2.6778,-1.1703,1.7423;-1.9644,2.2541,1.4677;-1.3269,2.5281,.7976;1.0654,-1.0024,-2.4184; -782.04691849 673.04792072 -1455.09483921 -2411.41134976 956.31651055 -1559.37871822 777.33179973 2.00606577 46.000019772098 46.000019772098 92.000039544196 -49.269361148345 -4.187027904251 -53.456389052596 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 -685.7495 -685.2250 -685.2206 -536.0197 -535.2062 -535.1230 -535.0887 -535.0814 -534.7425 -196.0667 -39.4680 -38.1926 -38.0569 -36.4881 -35.6903 -35.1097 -34.9358 -34.9026 -34.5267 -21.9628 -21.9155 -21.7561 -21.4227 -21.0935 -20.9114 -20.8911 -20.5577 -19.8612 -19.0732 -18.8036 -17.9956 -17.5256 -16.7796 -16.7601 -16.6023 -16.4551 -16.2409 -15.9409 -15.7701 -15.5795 -15.1958 -15.0789 -14.8964 -14.8354 -14.7232 -14.5038 -0.9997 -0.7406 -0.3308 0.0916 0.6629 1.5247 1.7566 1.8571 2.0846 3.9683 4.1960 4.3338 4.6358 5.2748 5.8037 5.9221 6.9209 8.0044 8.6439 10.1193 11.2752 16.5994 17.6817 17.9498 18.5348 18.9232 19.2167 19.2411 20.4757 20.6936 21.0556 21.4748 21.8068 21.9917 22.4038 22.5628 22.8346 23.0247 23.7503 24.4713 25.0205 25.8482 26.3133 26.6416 27.1599 27.3035 27.6737 28.0173 28.1405 28.4411 28.6760 29.2358 29.4802 29.5635 30.0694 30.4441 30.9152 31.2481 31.4900 31.9648 32.3388 32.5966 33.2318 34.0689 34.4865 35.4345 35.8459 38.1206 38.6803 41.5644 41.8797 42.1714 42.5249 43.0137 43.2306 43.5764 43.6296 43.8216 43.8553 43.8558 44.0249 44.2024 44.2754 44.3974 44.9370 45.1508 45.3706 45.4754 45.6044 45.8980 46.2114 47.0392 47.9782 48.3950 48.9398 49.0915 50.1149 52.8856 56.6525 60.4681 61.1019 61.2907 61.3073 62.9753 64.2923 64.9496 66.0542 67.9636 68.2529 68.4565 68.7158 69.3289 72.1917 73.8968 74.6694 77.5362 78.7278 83.8889 85.0942 85.9134 266.9014 683.3931 683.5594 686.9594 689.4777 692.8634 693.5113 886.2575 887.4550 895.7855 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 0.747476 -0.366179 -0.364975 -0.420315 -0.757500 0.516809 0.544586 0.463710 0.476095 0.470668 -0.864708 0.474281 -0.860221 0.518136 0.499155 0.512809 -0.830456 0.472730 -0.826645 0.458735 -0.835451 0.479945 0.491315 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 4.2525 9.3662 9.3650 9.4203 8.7575 0.4832 0.4554 0.5363 0.5239 0.5293 8.8647 0.5257 8.8602 0.4819 0.5008 0.4872 8.8305 0.5273 8.8266 0.5413 8.8355 0.5201 0.5087 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 0.7475 -0.3662 -0.3650 -0.4203 -0.7575 0.5168 0.5446 0.4637 0.4761 0.4707 -0.8647 0.4743 -0.8602 0.5181 0.4992 0.5128 -0.8305 0.4727 -0.8266 0.4587 -0.8355 0.4799 0.4913 3.5871 1.0453 1.0480 0.9895 1.8849 0.7573 0.7072 0.7684 0.7632 0.7634 1.7179 0.7608 1.7510 0.7550 0.7748 0.7609 1.7419 0.7615 1.7290 0.7746 1.7395 0.7661 0.7442 3.5871 1.0453 1.0480 0.9895 1.8849 0.7573 0.7072 0.7684 0.7632 0.7634 1.7179 0.7608 1.7510 0.7550 0.7748 0.7609 1.7419 0.7615 1.7290 0.7746 1.7395 0.7661 0.7442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9933 0.9794 0.7976 0.7355 0.1425 0.3786 0.7309 0.6098 0.3184 0.7672 0.7472 0.7607 0.7569 0.5907 0.5325 0.5330 0.2192 0.1798 0.2249 0.7583 0.7677 0.7310 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007759628 -781.983412416117 1.23390 -1.05677 0.17713 -0.88202 0.75555 -0.12646 7.22447 -6.10123 1.12323 1.14413 2.90814 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0532,.0849,-.9202;-1.1198,-.2175,-1.5655;.1726,1.4133,-.5815;.1433,-.7014,.2742;1.204,-.2649,-1.8135;-1.2041,-.5484,1.1857;2.2786,-.1425,-1.4622;4.2145,-1.3053,1.7866;-3.5545,-.9085,-.9899;-1.8121,2.7905,2.2509;3.4493,-.0219,-1.0374;3.8014,.87,-1.1285;-2.0723,-.2471,1.5575;-2.8179,-.5779,.9225;3.5279,-.3045,-.0793;-2.0522,.7864,1.5787;-3.7843,-1.0782,-.0707;-4.7333,-.9581,.025;3.4967,-.7681,1.4404;2.6781,-1.1703,1.7425;-1.9646,2.2544,1.4672;-1.3265,2.5282,.7977;1.0652,-1.0022,-2.4184; 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 673.0510727559 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 1.882e-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 0.020 sec Total time needed 0.027 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0532,.0849,-.9202;-1.1198,-.2175,-1.5655;.1726,1.4133,-.5815;.1433,-.7014,.2742;1.204,-.2649,-1.8135;-1.2041,-.5484,1.1857;2.2786,-.1425,-1.4622;4.2145,-1.3053,1.7866;-3.5545,-.9085,-.9899;-1.8121,2.7905,2.2509;3.4493,-.0219,-1.0374;3.8014,.87,-1.1285;-2.0723,-.2471,1.5575;-2.8179,-.5779,.9225;3.5279,-.3045,-.0793;-2.0522,.7864,1.5787;-3.7843,-1.0782,-.0707;-4.7333,-.9581,.025;3.4967,-.7681,1.4404;2.6781,-1.1703,1.7425;-1.9646,2.2544,1.4672;-1.3265,2.5282,.7977;1.0652,-1.0022,-2.4184; -782.04692022 673.05107276 -1455.09799298 -2411.41728579 956.31929281 -1559.37875789 777.33183767 2.00606573 46.000019686098 46.000019686098 92.000039372196 -49.269375767992 -4.187029734627 -53.456405502618 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 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-17.9958 -17.5262 -16.7799 -16.7604 -16.6026 -16.4552 -16.2407 -15.9412 -15.7702 -15.5796 -15.1962 -15.0791 -14.8960 -14.8353 -14.7234 -14.5033 -0.9995 -0.7405 -0.3305 0.0918 0.6635 1.5249 1.7569 1.8576 2.0847 3.9685 4.1954 4.3341 4.6352 5.2750 5.8034 5.9220 6.9199 8.0044 8.6438 10.1187 11.2748 16.5989 17.6822 17.9493 18.5336 18.9230 19.2168 19.2409 20.4764 20.6941 21.0563 21.4741 21.8073 21.9919 22.4047 22.5625 22.8347 23.0250 23.7500 24.4711 25.0214 25.8482 26.3136 26.6425 27.1598 27.3035 27.6734 28.0194 28.1410 28.4419 28.6755 29.2361 29.4796 29.5626 30.0692 30.4443 30.9147 31.2483 31.4894 31.9642 32.3390 32.5969 33.2319 34.0689 34.4878 35.4350 35.8464 38.1197 38.6800 41.5642 41.8795 42.1712 42.5238 43.0137 43.2309 43.5757 43.6299 43.8219 43.8553 43.8560 44.0249 44.2034 44.2760 44.3979 44.9369 45.1511 45.3711 45.4757 45.6050 45.8983 46.2111 47.0383 47.9780 48.3950 48.9396 49.0918 50.1136 52.8852 56.6522 60.4662 61.1024 61.2917 61.3081 62.9752 64.2925 64.9466 66.0541 67.9631 68.2538 68.4569 68.7160 69.3290 72.1935 73.8976 74.6678 77.5358 78.7271 83.8884 85.0935 85.9134 266.9014 683.3943 683.5607 686.9596 689.4773 692.8635 693.5091 886.2562 887.4540 895.7847 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 0.747496 -0.366195 -0.364968 -0.420318 -0.757493 0.516812 0.544588 0.463718 0.476093 0.470656 -0.864710 0.474289 -0.860214 0.518126 0.499168 0.512805 -0.830453 0.472727 -0.826660 0.458725 -0.835454 0.479951 0.491312 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 4.2525 9.3662 9.3650 9.4203 8.7575 0.4832 0.4554 0.5363 0.5239 0.5293 8.8647 0.5257 8.8602 0.4819 0.5008 0.4872 8.8305 0.5273 8.8267 0.5413 8.8355 0.5200 0.5087 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 0.7475 -0.3662 -0.3650 -0.4203 -0.7575 0.5168 0.5446 0.4637 0.4761 0.4707 -0.8647 0.4743 -0.8602 0.5181 0.4992 0.5128 -0.8305 0.4727 -0.8267 0.4587 -0.8355 0.4800 0.4913 3.5870 1.0453 1.0480 0.9895 1.8850 0.7573 0.7072 0.7684 0.7632 0.7634 1.7179 0.7608 1.7510 0.7550 0.7748 0.7609 1.7419 0.7615 1.7289 0.7746 1.7395 0.7661 0.7442 3.5870 1.0453 1.0480 0.9895 1.8850 0.7573 0.7072 0.7684 0.7632 0.7634 1.7179 0.7608 1.7510 0.7550 0.7748 0.7609 1.7419 0.7615 1.7289 0.7746 1.7395 0.7661 0.7442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9933 0.9794 0.7976 0.7355 0.1425 0.3786 0.7309 0.6098 0.3184 0.7672 0.7472 0.7607 0.7569 0.5907 0.5325 0.5330 0.2192 0.1797 0.2249 0.7583 0.7677 0.7310 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007759735 -781.983409595404 1.23420 -1.05738 0.17682 -0.88346 0.75678 -0.12668 7.22483 -6.10027 1.12456 1.14540 2.91138 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0529,.0851,-.92;-1.12,-.2176,-1.5653;.172,1.4136,-.5814;.1432,-.701,.2745;1.2038,-.2644,-1.8132;-1.204,-.5481,1.1862;2.2783,-.1417,-1.4618;4.215,-1.3068,1.7852;-3.5538,-.9094,-.9898;-1.8129,2.7913,2.25;3.449,-.0219,-1.0371;3.8017,.8699,-1.1279;-2.0723,-.2468,1.5577;-2.8177,-.5777,.9226;3.5278,-.3049,-.0791;-2.0522,.7868,1.5787;-3.7838,-1.0784,-.0705;-4.7329,-.9588,.0248;3.4972,-.7685,1.4407;2.6787,-1.1715,1.7421;-1.965,2.2547,1.4666;-1.3268,2.5284,.797;1.0651,-1.0015,-2.4185; 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 673.0560534787 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 1.881e-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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0529,.0851,-.92;-1.12,-.2176,-1.5653;.172,1.4136,-.5814;.1432,-.701,.2745;1.2038,-.2644,-1.8132;-1.204,-.5481,1.1862;2.2783,-.1417,-1.4618;4.215,-1.3068,1.7852;-3.5538,-.9094,-.9898;-1.8129,2.7913,2.25;3.449,-.0219,-1.0371;3.8017,.8699,-1.1279;-2.0723,-.2468,1.5577;-2.8177,-.5777,.9226;3.5278,-.3049,-.0791;-2.0522,.7868,1.5787;-3.7838,-1.0784,-.0705;-4.7329,-.9588,.0248;3.4972,-.7685,1.4407;2.6787,-1.1715,1.7421;-1.965,2.2547,1.4666;-1.3268,2.5284,.797;1.0651,-1.0015,-2.4185; -782.04692437 673.05605348 -1455.10297785 -2411.42694617 956.32396831 -1559.37872712 777.33180275 2.00606578 46.000019612150 46.000019612150 92.000039224299 -49.269381645093 -4.187032710487 -53.456414355579 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 -685.7502 -685.2256 -685.2216 -536.0189 -535.2068 -535.1216 -535.0898 -535.0808 -534.7414 -196.0675 -39.4687 -38.1933 -38.0575 -36.4876 -35.6912 -35.1089 -34.9352 -34.9030 -34.5272 -21.9630 -21.9146 -21.7574 -21.4229 -21.0936 -20.9109 -20.8904 -20.5574 -19.8619 -19.0738 -18.8043 -17.9956 -17.5262 -16.7797 -16.7600 -16.6023 -16.4556 -16.2404 -15.9414 -15.7706 -15.5802 -15.1964 -15.0795 -14.8955 -14.8349 -14.7240 -14.5039 -0.9992 -0.7406 -0.3299 0.0914 0.6628 1.5250 1.7573 1.8583 2.0849 3.9680 4.1951 4.3340 4.6353 5.2742 5.8033 5.9221 6.9210 8.0042 8.6434 10.1185 11.2743 16.5989 17.6819 17.9497 18.5327 18.9232 19.2166 19.2410 20.4775 20.6947 21.0565 21.4742 21.8076 21.9923 22.4049 22.5628 22.8343 23.0252 23.7505 24.4718 25.0208 25.8474 26.3135 26.6419 27.1595 27.3032 27.6726 28.0190 28.1403 28.4408 28.6759 29.2362 29.4798 29.5630 30.0689 30.4445 30.9153 31.2483 31.4903 31.9630 32.3389 32.5982 33.2323 34.0693 34.4881 35.4354 35.8464 38.1203 38.6807 41.5645 41.8788 42.1714 42.5241 43.0144 43.2303 43.5748 43.6301 43.8218 43.8554 43.8569 44.0251 44.2018 44.2752 44.3971 44.9367 45.1511 45.3721 45.4749 45.6060 45.8991 46.2118 47.0388 47.9779 48.3961 48.9395 49.0916 50.1123 52.8854 56.6527 60.4622 61.1033 61.2903 61.3092 62.9748 64.2935 64.9453 66.0545 67.9636 68.2544 68.4576 68.7160 69.3292 72.1899 73.8980 74.6693 77.5361 78.7269 83.8887 85.0934 85.9127 266.9016 683.3948 683.5601 686.9604 689.4769 692.8636 693.5100 886.2568 887.4535 895.7849 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 0.747502 -0.366205 -0.364966 -0.420303 -0.757504 0.516804 0.544607 0.463706 0.476093 0.470657 -0.864703 0.474291 -0.860203 0.518133 0.499135 0.512808 -0.830467 0.472729 -0.826629 0.458720 -0.835477 0.479951 0.491321 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 4.2525 9.3662 9.3650 9.4203 8.7575 0.4832 0.4554 0.5363 0.5239 0.5293 8.8647 0.5257 8.8602 0.4819 0.5009 0.4872 8.8305 0.5273 8.8266 0.5413 8.8355 0.5200 0.5087 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 0.7475 -0.3662 -0.3650 -0.4203 -0.7575 0.5168 0.5446 0.4637 0.4761 0.4707 -0.8647 0.4743 -0.8602 0.5181 0.4991 0.5128 -0.8305 0.4727 -0.8266 0.4587 -0.8355 0.4800 0.4913 3.5870 1.0452 1.0480 0.9895 1.8849 0.7573 0.7072 0.7684 0.7632 0.7634 1.7179 0.7608 1.7510 0.7550 0.7748 0.7609 1.7419 0.7615 1.7290 0.7746 1.7395 0.7661 0.7442 3.5870 1.0452 1.0480 0.9895 1.8849 0.7573 0.7072 0.7684 0.7632 0.7634 1.7179 0.7608 1.7510 0.7550 0.7748 0.7609 1.7419 0.7615 1.7290 0.7746 1.7395 0.7661 0.7442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9932 0.9794 0.7976 0.7355 0.1425 0.3786 0.7309 0.6099 0.3184 0.7672 0.7472 0.7607 0.7569 0.5907 0.5325 0.5330 0.2192 0.1798 0.2249 0.7583 0.7677 0.7309 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007759899 -781.983407173283 1.23698 -1.05916 0.17782 -0.88639 0.75790 -0.12849 7.22160 -6.09976 1.12184 1.14309 2.90551 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0529,.0853,-.9198;-1.1201,-.2171,-1.5652;.1722,1.4138,-.5811;.143,-.701,.2745;1.2037,-.2642,-1.8131;-1.2039,-.5477,1.1866;2.2781,-.1416,-1.4617;4.2155,-1.3071,1.7853;-3.5534,-.9095,-.9897;-1.8131,2.7917,2.2496;3.449,-.0219,-1.0371;3.8015,.8699,-1.1277;-2.0724,-.2465,1.5579;-2.8176,-.5778,.9227;3.5279,-.3053,-.0793;-2.0526,.787,1.5786;-3.7835,-1.0789,-.0705;-4.7326,-.9592,.0248;3.4975,-.7694,1.4403;2.6791,-1.172,1.7426;-1.9653,2.2549,1.4663;-1.3273,2.5285,.7965;1.0649,-1.0011,-2.4187; 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 673.0562246622 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 1.881e-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 0.025 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0529,.0853,-.9198;-1.1201,-.2171,-1.5652;.1722,1.4138,-.5811;.143,-.701,.2745;1.2037,-.2642,-1.8131;-1.2039,-.5477,1.1866;2.2781,-.1416,-1.4617;4.2155,-1.3071,1.7853;-3.5534,-.9095,-.9897;-1.8131,2.7917,2.2496;3.449,-.0219,-1.0371;3.8015,.8699,-1.1277;-2.0724,-.2465,1.5579;-2.8176,-.5778,.9227;3.5279,-.3053,-.0793;-2.0526,.787,1.5786;-3.7835,-1.0789,-.0705;-4.7326,-.9592,.0248;3.4975,-.7694,1.4403;2.6791,-1.172,1.7426;-1.9653,2.2549,1.4663;-1.3273,2.5285,.7965;1.0649,-1.0011,-2.4187; -782.04692834 673.05622466 -1455.10315300 -2411.42780672 956.32465373 -1559.37878654 777.33185821 2.00606571 46.000019658007 46.000019658007 92.000039316015 -49.269379890407 -4.187034114162 -53.456414004569 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 -685.7512 -685.2256 -685.2213 -536.0187 -535.2056 -535.1214 -535.0905 -535.0808 -534.7406 -196.0671 -39.4687 -38.1934 -38.0574 -36.4876 -35.6906 -35.1088 -34.9351 -34.9024 -34.5268 -21.9629 -21.9148 -21.7570 -21.4227 -21.0934 -20.9108 -20.8904 -20.5574 -19.8617 -19.0738 -18.8042 -17.9956 -17.5261 -16.7797 -16.7599 -16.6024 -16.4555 -16.2404 -15.9413 -15.7705 -15.5799 -15.1964 -15.0790 -14.8954 -14.8348 -14.7235 -14.5037 -0.9991 -0.7404 -0.3299 0.0916 0.6631 1.5251 1.7574 1.8584 2.0847 3.9680 4.1957 4.3345 4.6355 5.2745 5.8035 5.9218 6.9218 8.0047 8.6437 10.1186 11.2744 16.5989 17.6820 17.9497 18.5330 18.9227 19.2171 19.2412 20.4780 20.6946 21.0563 21.4743 21.8077 21.9923 22.4045 22.5626 22.8346 23.0251 23.7504 24.4723 25.0212 25.8475 26.3135 26.6421 27.1596 27.3031 27.6737 28.0199 28.1405 28.4418 28.6762 29.2356 29.4804 29.5629 30.0687 30.4443 30.9152 31.2480 31.4902 31.9618 32.3387 32.5989 33.2331 34.0691 34.4879 35.4357 35.8472 38.1210 38.6812 41.5646 41.8782 42.1713 42.5248 43.0146 43.2307 43.5755 43.6301 43.8219 43.8556 43.8571 44.0253 44.2027 44.2754 44.3974 44.9369 45.1509 45.3718 45.4759 45.6069 45.8995 46.2119 47.0393 47.9780 48.3961 48.9397 49.0916 50.1126 52.8855 56.6533 60.4610 61.1033 61.2910 61.3091 62.9750 64.2944 64.9457 66.0546 67.9637 68.2545 68.4572 68.7157 69.3304 72.1929 73.8976 74.6690 77.5366 78.7280 83.8888 85.0940 85.9124 266.9022 683.3949 683.5603 686.9606 689.4771 692.8635 693.5106 886.2560 887.4536 895.7850 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 0.747504 -0.366214 -0.364976 -0.420296 -0.757510 0.516799 0.544620 0.463708 0.476094 0.470659 -0.864714 0.474287 -0.860194 0.518132 0.499147 0.512806 -0.830469 0.472726 -0.826633 0.458730 -0.835484 0.479951 0.491324 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 4.2525 9.3662 9.3650 9.4203 8.7575 0.4832 0.4554 0.5363 0.5239 0.5293 8.8647 0.5257 8.8602 0.4819 0.5009 0.4872 8.8305 0.5273 8.8266 0.5413 8.8355 0.5200 0.5087 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 0.7475 -0.3662 -0.3650 -0.4203 -0.7575 0.5168 0.5446 0.4637 0.4761 0.4707 -0.8647 0.4743 -0.8602 0.5181 0.4991 0.5128 -0.8305 0.4727 -0.8266 0.4587 -0.8355 0.4800 0.4913 3.5870 1.0452 1.0480 0.9895 1.8849 0.7573 0.7072 0.7684 0.7632 0.7634 1.7179 0.7608 1.7511 0.7550 0.7748 0.7609 1.7419 0.7615 1.7290 0.7746 1.7395 0.7661 0.7442 3.5870 1.0452 1.0480 0.9895 1.8849 0.7573 0.7072 0.7684 0.7632 0.7634 1.7179 0.7608 1.7511 0.7550 0.7748 0.7609 1.7419 0.7615 1.7290 0.7746 1.7395 0.7661 0.7442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9932 0.9793 0.7977 0.7355 0.1425 0.3786 0.7308 0.6099 0.3184 0.7672 0.7472 0.7607 0.7569 0.5907 0.5325 0.5330 0.2192 0.1798 0.2249 0.7583 0.7677 0.7309 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007759874 -781.983410954451 1.23750 -1.05927 0.17823 -0.88774 0.75973 -0.12801 7.22077 -6.09805 1.12272 1.14396 2.90773 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0529,.0853,-.9198;-1.1201,-.2171,-1.5652;.1722,1.4138,-.5811;.143,-.701,.2745;1.2037,-.2642,-1.8131;-1.2039,-.5477,1.1866;2.2781,-.1416,-1.4617;4.2155,-1.3071,1.7853;-3.5534,-.9095,-.9897;-1.8131,2.7917,2.2496;3.449,-.0219,-1.0371;3.8015,.8699,-1.1277;-2.0724,-.2465,1.5579;-2.8176,-.5778,.9227;3.5279,-.3053,-.0793;-2.0526,.787,1.5786;-3.7835,-1.0789,-.0705;-4.7326,-.9592,.0248;3.4975,-.7694,1.4403;2.6791,-1.172,1.7426;-1.9653,2.2549,1.4663;-1.3273,2.5285,.7965;1.0649,-1.0011,-2.4187; 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 673.0562246622 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 1.881e-02 Time for diagonalization 0.005 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 0.015 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0529,.0853,-.9198;-1.1201,-.2171,-1.5652;.1722,1.4138,-.5811;.143,-.701,.2745;1.2037,-.2642,-1.8131;-1.2039,-.5477,1.1866;2.2781,-.1416,-1.4617;4.2155,-1.3071,1.7853;-3.5534,-.9095,-.9897;-1.8131,2.7917,2.2496;3.449,-.0219,-1.0371;3.8015,.8699,-1.1277;-2.0724,-.2465,1.5579;-2.8176,-.5778,.9227;3.5279,-.3053,-.0793;-2.0526,.787,1.5786;-3.7835,-1.0789,-.0705;-4.7326,-.9592,.0248;3.4975,-.7694,1.4403;2.6791,-1.172,1.7426;-1.9653,2.2549,1.4663;-1.3273,2.5285,.7965;1.0649,-1.0011,-2.4187; -782.04692609 673.05622466 -1455.10315075 -2411.42775749 956.32460674 -1559.37871128 777.33178519 2.00606580 46.000019658612 46.000019658612 92.000039317224 -49.269381872112 -4.187034078902 -53.456415951014 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 -685.7504 -685.2254 -685.2214 -536.0191 -535.2064 -535.1215 -535.0896 -535.0809 -534.7409 -196.0673 -39.4686 -38.1933 -38.0573 -36.4877 -35.6907 -35.1088 -34.9351 -34.9026 -34.5269 -21.9630 -21.9148 -21.7572 -21.4228 -21.0934 -20.9108 -20.8904 -20.5576 -19.8617 -19.0738 -18.8042 -17.9956 -17.5262 -16.7797 -16.7599 -16.6023 -16.4554 -16.2404 -15.9412 -15.7704 -15.5798 -15.1963 -15.0791 -14.8954 -14.8348 -14.7236 -14.5039 -0.9991 -0.7405 -0.3298 0.0915 0.6631 1.5251 1.7574 1.8584 2.0846 3.9679 4.1956 4.3345 4.6355 5.2745 5.8034 5.9217 6.9217 8.0046 8.6437 10.1185 11.2744 16.5989 17.6819 17.9496 18.5329 18.9227 19.2171 19.2411 20.4780 20.6946 21.0562 21.4742 21.8077 21.9923 22.4046 22.5625 22.8346 23.0251 23.7504 24.4721 25.0211 25.8475 26.3135 26.6421 27.1596 27.3031 27.6737 28.0199 28.1405 28.4418 28.6762 29.2356 29.4803 29.5629 30.0688 30.4443 30.9152 31.2481 31.4902 31.9618 32.3387 32.5989 33.2331 34.0691 34.4879 35.4357 35.8472 38.1210 38.6812 41.5646 41.8782 42.1712 42.5248 43.0146 43.2306 43.5754 43.6300 43.8219 43.8556 43.8572 44.0253 44.2026 44.2753 44.3973 44.9368 45.1510 45.3718 45.4758 45.6069 45.8995 46.2118 47.0392 47.9780 48.3961 48.9396 49.0916 50.1126 52.8855 56.6532 60.4609 61.1033 61.2909 61.3092 62.9750 64.2944 64.9457 66.0546 67.9637 68.2545 68.4571 68.7156 69.3302 72.1928 73.8976 74.6690 77.5365 78.7278 83.8888 85.0940 85.9124 266.9021 683.3948 683.5602 686.9605 689.4769 692.8633 693.5107 886.2565 887.4537 895.7852 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 0.747501 -0.366216 -0.364977 -0.420288 -0.757519 0.516799 0.544622 0.463712 0.476096 0.470658 -0.864706 0.474282 -0.860196 0.518131 0.499156 0.512805 -0.830469 0.472724 -0.826644 0.458732 -0.835487 0.479955 0.491327 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 4.2525 9.3662 9.3650 9.4203 8.7575 0.4832 0.4554 0.5363 0.5239 0.5293 8.8647 0.5257 8.8602 0.4819 0.5008 0.4872 8.8305 0.5273 8.8266 0.5413 8.8355 0.5200 0.5087 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 0.7475 -0.3662 -0.3650 -0.4203 -0.7575 0.5168 0.5446 0.4637 0.4761 0.4707 -0.8647 0.4743 -0.8602 0.5181 0.4992 0.5128 -0.8305 0.4727 -0.8266 0.4587 -0.8355 0.4800 0.4913 3.5870 1.0452 1.0480 0.9895 1.8849 0.7573 0.7072 0.7684 0.7632 0.7634 1.7179 0.7608 1.7511 0.7550 0.7748 0.7609 1.7419 0.7615 1.7290 0.7746 1.7395 0.7661 0.7442 3.5870 1.0452 1.0480 0.9895 1.8849 0.7573 0.7072 0.7684 0.7632 0.7634 1.7179 0.7608 1.7511 0.7550 0.7748 0.7609 1.7419 0.7615 1.7290 0.7746 1.7395 0.7661 0.7442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9932 0.9793 0.7977 0.7355 0.1425 0.3786 0.7308 0.6099 0.3184 0.7672 0.7472 0.7607 0.7569 0.5907 0.5325 0.5330 0.2192 0.1798 0.2249 0.7583 0.7677 0.7309 0 1 0 2 0 3 0 4 3 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007759874 -781.983408711631 1.23750 -1.05921 0.17829 -0.88774 0.75966 -0.12808 7.22077 -6.09807 1.12270 1.14396 2.90771