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:.7225,.1992,.3686;2.0135,-.3055,.4741;-.0558,-.2948,1.4264;.7021,1.5729,.3459;.1471,-.2939,-.9429;.1666,-1.3013,-1.0844;-.7534,.1145,-1.2514;1.2962,-2.9523,-1.1036;-2.2649,2.3651,.8269;-1.8345,1.9135,3.0477;-2.0249,.7251,-1.6552;-2.1555,1.5542,-1.1109;2.9236,-2.7855,-.6302;2.8446,-1.9765,-.1067;-2.8036,.1827,-1.5153;3.5065,-2.5608,-1.3585;-2.1977,2.7846,-.0581;-1.3081,3.147,-.0855;.3296,-2.8166,-1.2542;-.1156,-3.3162,-.5657;-2.1645,1.4157,2.2977;-1.4797,.7605,2.1047; 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 669.0961954840 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 2.034e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.7225,.1992,.3686;2.0135,-.3055,.4741;-.0558,-.2948,1.4264;.7021,1.5729,.3459;.1471,-.2939,-.9429;.1666,-1.3013,-1.0844;-.7534,.1145,-1.2514;1.2962,-2.9523,-1.1036;-2.2649,2.3651,.8269;-1.8345,1.9135,3.0477;-2.0249,.7251,-1.6552;-2.1555,1.5542,-1.1109;2.9236,-2.7855,-.6302;2.8446,-1.9765,-.1067;-2.8036,.1827,-1.5153;3.5065,-2.5608,-1.3585;-2.1977,2.7846,-.0581;-1.3081,3.147,-.0855;.3296,-2.8166,-1.2542;-.1156,-3.3162,-.5657;-2.1645,1.4157,2.2977;-1.4797,.7605,2.1047; -781.68837544 669.09619548 -1450.78457092 -2417.02044417 966.23587324 -1558.70578914 777.01741370 2.00601140 45.999983391185 45.999983391185 91.999966782369 -49.232494048944 -4.185439159029 -53.417933207973 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 -681.7818 -681.7474 -681.5308 -531.3724 -531.0255 -531.0162 -530.7819 -530.6659 -530.3566 -192.3616 -35.7362 -34.4662 -34.3887 -31.7398 -31.2003 -30.8928 -30.7419 -30.5950 -30.1261 -17.8838 -17.8253 -17.0207 -16.7916 -16.6862 -16.6318 -16.2104 -15.9702 -15.3683 -15.1090 -13.7781 -13.3043 -13.1067 -13.0516 -12.7435 -12.6457 -12.4179 -12.2836 -11.9975 -11.8038 -11.5417 -11.4229 -10.8718 -10.6829 -10.6019 -10.3949 -10.1092 2.6572 2.9847 3.7134 3.8945 4.6258 5.5914 6.1753 6.6651 7.4938 7.8583 8.0575 8.4229 8.8290 9.0445 10.0842 10.5298 11.1796 12.8373 14.0908 15.0854 21.4386 22.0895 22.4684 22.9450 23.4184 23.7774 24.3518 24.6155 24.9484 25.4528 25.8262 26.1276 26.3333 26.8295 27.1407 27.6856 28.1190 28.2221 29.6694 29.8873 29.9790 30.8642 31.1331 31.4853 31.6370 31.9186 32.0880 32.3821 32.6423 32.9019 33.3360 33.5557 33.7588 34.0877 34.5479 34.7268 35.1707 36.0692 36.5241 36.9430 37.3893 37.5883 37.9734 40.1440 40.2926 41.1928 42.2942 45.0810 45.9247 46.2998 47.0904 47.2888 47.6001 47.6565 47.7171 47.8930 47.9486 48.0353 48.1193 48.1597 48.4718 48.5146 48.6675 48.7620 48.9934 49.0471 49.2051 49.5523 50.4538 51.6366 52.1622 52.7008 52.7210 53.2764 53.8129 55.4193 56.2684 59.7192 65.9498 66.6887 67.1229 67.2502 67.9367 68.4102 68.8736 69.2446 69.8284 72.8372 73.5273 73.8627 74.6570 75.4405 76.3798 80.0176 82.2038 88.3853 88.9240 89.3100 270.3587 687.7706 688.5926 691.7453 693.6176 695.4259 698.0319 890.3143 891.4925 899.4238 -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 0.735094 -0.381600 -0.396968 -0.370963 -0.809719 0.508847 0.519883 0.466891 0.458679 0.429259 -0.874005 0.474911 -0.845160 0.463146 0.432250 0.434857 -0.865316 0.435648 -0.862484 0.436171 -0.853835 0.464414 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 4.2649 9.3816 9.3970 9.3710 8.8097 0.4912 0.4801 0.5331 0.5413 0.5707 8.8740 0.5251 8.8452 0.5369 0.5678 0.5651 8.8653 0.5644 8.8625 0.5638 8.8538 0.5356 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 0.7351 -0.3816 -0.3970 -0.3710 -0.8097 0.5088 0.5199 0.4669 0.4587 0.4293 -0.8740 0.4749 -0.8452 0.4631 0.4322 0.4349 -0.8653 0.4356 -0.8625 0.4362 -0.8538 0.4644 3.6116 1.0315 1.0173 1.0370 1.8200 0.7652 0.7519 0.8056 0.8128 0.7969 1.6810 0.8010 1.6994 0.7943 0.7949 0.7922 1.6893 0.7978 1.6969 0.7913 1.6826 0.7964 3.6116 1.0315 1.0173 1.0370 1.8200 0.7652 0.7519 0.8056 0.8128 0.7969 1.6810 0.8010 1.6994 0.7943 0.7949 0.7922 1.6893 0.7978 1.6969 0.7913 1.6826 0.7964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9224 0.8927 0.9844 0.7247 0.5389 0.5037 0.2175 0.2404 0.1613 0.6441 0.6672 0.1447 0.7979 0.6047 0.7919 0.1948 0.7174 0.7932 0.7837 0.7901 0.7061 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 16 17 18 19 20 21 -0.008006461 -781.620155735910 -7.90255 7.79118 -0.11138 -3.14183 2.34835 -0.79348 -4.84005 4.94641 0.10636 0.80829 2.05451 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:.7226,.1991,.368;2.0141,-.3051,.4728;-.0548,-.2955,1.4262;.7015,1.5727,.3457;.147,-.2941,-.9433;.1665,-1.3015,-1.0847;-.7541,.114,-1.2511;1.2959,-2.9522,-1.1034;-2.2661,2.3643,.8264;-1.831,1.9136,3.0469;-2.0243,.7259,-1.6552;-2.1558,1.5543,-1.1099;2.9236,-2.7849,-.6293;2.8438,-1.9756,-.1064;-2.8041,.1835,-1.5186;3.5063,-2.56,-1.3577;-2.1978,2.7858,-.0577;-1.3074,3.1465,-.0843;.3293,-2.817,-1.2534;-.1154,-3.3165,-.5645;-2.1642,1.416,2.2982;-1.482,.7584,2.1046; 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 669.0884670408 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 2.034e-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 0.013 sec Total time needed 0.024 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:.7226,.1991,.368;2.0141,-.3051,.4728;-.0548,-.2955,1.4262;.7015,1.5727,.3457;.147,-.2941,-.9433;.1665,-1.3015,-1.0847;-.7541,.114,-1.2511;1.2959,-2.9522,-1.1034;-2.2661,2.3643,.8264;-1.831,1.9136,3.0469;-2.0243,.7259,-1.6552;-2.1558,1.5543,-1.1099;2.9236,-2.7849,-.6293;2.8438,-1.9756,-.1064;-2.8041,.1835,-1.5186;3.5063,-2.56,-1.3577;-2.1978,2.7858,-.0577;-1.3074,3.1465,-.0843;.3293,-2.817,-1.2534;-.1154,-3.3165,-.5645;-2.1642,1.416,2.2982;-1.482,.7584,2.1046; -781.68838018 669.08846704 -1450.77684722 -2417.00464081 966.22779359 -1558.70429504 777.01591486 2.00601335 45.999984071346 45.999984071346 91.999968142692 -49.232274199871 -4.185415191311 -53.417689391181 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 -681.7806 -681.7469 -681.5317 -531.3733 -531.0257 -531.0132 -530.7879 -530.6687 -530.3581 -192.3618 -35.7356 -34.4650 -34.3891 -31.7402 -31.1995 -30.8927 -30.7424 -30.5956 -30.1260 -17.8840 -17.8262 -17.0201 -16.7915 -16.6868 -16.6316 -16.2108 -15.9705 -15.3677 -15.1093 -13.7782 -13.3031 -13.1062 -13.0524 -12.7435 -12.6467 -12.4178 -12.2833 -11.9982 -11.8041 -11.5417 -11.4235 -10.8713 -10.6822 -10.6036 -10.3958 -10.1112 2.6565 2.9837 3.7093 3.8944 4.6247 5.5939 6.1727 6.6642 7.4921 7.8564 8.0571 8.4203 8.8286 9.0410 10.0810 10.5291 11.1812 12.8373 14.0871 15.0838 21.4368 22.0913 22.4705 22.9449 23.4141 23.7767 24.3521 24.6163 24.9414 25.4488 25.8283 26.1292 26.3322 26.8282 27.1424 27.6849 28.1163 28.2233 29.6687 29.8855 29.9769 30.8646 31.1348 31.4767 31.6351 31.9165 32.0844 32.3843 32.6409 32.8999 33.3360 33.5575 33.7564 34.0899 34.5421 34.7266 35.1702 36.0690 36.5234 36.9442 37.3895 37.5865 37.9782 40.1480 40.2933 41.1957 42.2925 45.0796 45.9260 46.2968 47.0903 47.2882 47.6001 47.6571 47.7158 47.8926 47.9477 48.0346 48.1185 48.1594 48.4728 48.5136 48.6656 48.7607 48.9933 49.0475 49.2072 49.5536 50.4521 51.6379 52.1622 52.7023 52.7205 53.2761 53.8105 55.4155 56.2696 59.7228 65.9634 66.6853 67.1093 67.2410 67.9311 68.3945 68.8645 69.2422 69.8260 72.8486 73.5172 73.8616 74.6555 75.4198 76.3737 80.0143 82.2069 88.3808 88.9223 89.3114 270.3596 687.7710 688.5875 691.7375 693.6138 695.4222 698.0324 890.3151 891.4894 899.4224 -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 0.735072 -0.381776 -0.396989 -0.370865 -0.809644 0.508836 0.519891 0.466864 0.458684 0.429336 -0.873999 0.474859 -0.845246 0.463166 0.432270 0.434805 -0.865264 0.435695 -0.862487 0.436198 -0.853720 0.464314 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 4.2649 9.3818 9.3970 9.3709 8.8096 0.4912 0.4801 0.5331 0.5413 0.5707 8.8740 0.5251 8.8452 0.5368 0.5677 0.5652 8.8653 0.5643 8.8625 0.5638 8.8537 0.5357 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7351 -0.3818 -0.3970 -0.3709 -0.8096 0.5088 0.5199 0.4669 0.4587 0.4293 -0.8740 0.4749 -0.8452 0.4632 0.4323 0.4348 -0.8653 0.4357 -0.8625 0.4362 -0.8537 0.4643 3.6116 1.0313 1.0173 1.0372 1.8201 0.7652 0.7518 0.8056 0.8127 0.7968 1.6809 0.8010 1.6993 0.7943 0.7949 0.7923 1.6894 0.7978 1.6969 0.7913 1.6828 0.7964 3.6116 1.0313 1.0173 1.0372 1.8201 0.7652 0.7518 0.8056 0.8127 0.7968 1.6809 0.8010 1.6993 0.7943 0.7949 0.7923 1.6894 0.7978 1.6969 0.7913 1.6828 0.7964 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9219 0.8929 0.9845 0.7248 0.5390 0.5036 0.2174 0.2405 0.1613 0.6441 0.6672 0.1445 0.7979 0.6046 0.7919 0.1950 0.7172 0.7932 0.7836 0.7901 0.7064 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 16 17 18 19 20 21 -0.008006557 -781.620159980783 -7.90647 7.79093 -0.11554 -3.14353 2.34728 -0.79625 -4.83767 4.94135 0.10368 0.81124 2.06200 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:.7226,.1991,.368;2.0141,-.3051,.4728;-.0548,-.2955,1.4262;.7015,1.5727,.3457;.147,-.2941,-.9433;.1665,-1.3015,-1.0847;-.7541,.114,-1.2511;1.2959,-2.9522,-1.1034;-2.2661,2.3643,.8264;-1.831,1.9136,3.0469;-2.0243,.7259,-1.6552;-2.1558,1.5543,-1.1099;2.9236,-2.7849,-.6293;2.8438,-1.9756,-.1064;-2.8041,.1835,-1.5186;3.5063,-2.56,-1.3577;-2.1978,2.7858,-.0577;-1.3074,3.1465,-.0843;.3293,-2.817,-1.2534;-.1154,-3.3165,-.5645;-2.1642,1.416,2.2982;-1.482,.7584,2.1046; 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 669.0884670408 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 2.034e-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 0.012 sec Total time needed 0.023 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:.7226,.1991,.368;2.0141,-.3051,.4728;-.0548,-.2955,1.4262;.7015,1.5727,.3457;.147,-.2941,-.9433;.1665,-1.3015,-1.0847;-.7541,.114,-1.2511;1.2959,-2.9522,-1.1034;-2.2661,2.3643,.8264;-1.831,1.9136,3.0469;-2.0243,.7259,-1.6552;-2.1558,1.5543,-1.1099;2.9236,-2.7849,-.6293;2.8438,-1.9756,-.1064;-2.8041,.1835,-1.5186;3.5063,-2.56,-1.3577;-2.1978,2.7858,-.0577;-1.3074,3.1465,-.0843;.3293,-2.817,-1.2534;-.1154,-3.3165,-.5645;-2.1642,1.416,2.2982;-1.482,.7584,2.1046; -781.68837718 669.08846704 -1450.77684422 -2417.00450222 966.22765800 -1558.70409916 777.01572198 2.00601359 45.999984070847 45.999984070847 91.999968141695 -49.232268811827 -4.185415068028 -53.417683879855 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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88.9223 89.3114 270.3596 687.7709 688.5874 691.7376 693.6135 695.4231 698.0330 890.3154 891.4894 899.4225 -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 0.735067 -0.381776 -0.396985 -0.370867 -0.809634 0.508834 0.519885 0.466868 0.458679 0.429342 -0.873976 0.474849 -0.845252 0.463169 0.432260 0.434807 -0.865249 0.435689 -0.862498 0.436203 -0.853734 0.464319 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 4.2649 9.3818 9.3970 9.3709 8.8096 0.4912 0.4801 0.5331 0.5413 0.5707 8.8740 0.5252 8.8453 0.5368 0.5677 0.5652 8.8652 0.5643 8.8625 0.5638 8.8537 0.5357 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7351 -0.3818 -0.3970 -0.3709 -0.8096 0.5088 0.5199 0.4669 0.4587 0.4293 -0.8740 0.4748 -0.8453 0.4632 0.4323 0.4348 -0.8652 0.4357 -0.8625 0.4362 -0.8537 0.4643 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