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:.7322,.1547,.2785;1.8099,1.013,.1043;1.0746,-.8916,1.1253;-.3779,.8396,.7515;.4052,-.4489,-1.0737;-.3152,-1.1912,-1.0399;.1554,.246,-1.7763;1.7006,2.6955,-.9235;-.6673,-1.4752,3.8544;-2.5143,-.4309,1.2185;-.1956,1.4062,-2.7248;-1.0795,1.7415,-2.5568;-1.396,-2.1825,-.9138;-1.9434,-1.9374,-.1154;.4204,2.1373,-2.4802;-1.0659,-3.0703,-.7571;-.6948,-2.0136,3.0617;.0435,-1.7075,2.5186;1.5363,3.1965,-1.7338;2.3803,3.2222,-2.1894;-2.6362,-1.3835,1.2587;-2.0464,-1.6697,1.9886; 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 672.4118107475 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 2.091e-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:.7322,.1547,.2785;1.8099,1.013,.1043;1.0746,-.8916,1.1253;-.3779,.8396,.7515;.4052,-.4489,-1.0737;-.3152,-1.1912,-1.0399;.1554,.246,-1.7763;1.7006,2.6955,-.9235;-.6673,-1.4752,3.8544;-2.5143,-.4309,1.2185;-.1956,1.4062,-2.7248;-1.0795,1.7415,-2.5568;-1.396,-2.1825,-.9138;-1.9434,-1.9374,-.1154;.4204,2.1373,-2.4802;-1.0659,-3.0703,-.7571;-.6948,-2.0136,3.0617;.0435,-1.7075,2.5186;1.5363,3.1965,-1.7338;2.3803,3.2222,-2.1894;-2.6362,-1.3835,1.2587;-2.0464,-1.6697,1.9886; -781.68925418 672.41181075 -1454.10106493 -2423.59053184 969.48946691 -1558.70773744 777.01848326 2.00601115 45.999966939165 45.999966939165 91.999933878329 -49.231155534596 -4.185018920498 -53.416174455093 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 -681.8357 -681.7673 -681.6131 -531.3944 -530.9808 -530.9414 -530.8370 -530.7050 -530.4178 -192.3827 -35.7916 -34.5474 -34.4108 -31.7551 -31.1559 -30.9204 -30.7472 -30.5913 -30.1852 -17.8346 -17.7750 -16.9549 -16.7594 -16.6994 -16.6471 -16.2178 -16.0109 -15.3699 -15.1705 -13.8293 -13.4011 -13.1051 -13.0068 -12.7899 -12.6410 -12.4634 -12.3600 -12.0535 -11.9063 -11.5945 -11.3860 -10.7958 -10.7110 -10.5995 -10.4346 -10.1628 2.6455 2.9819 3.7223 3.9759 4.5480 5.5523 6.0879 6.6996 7.5830 7.9400 7.9607 8.3885 8.9315 9.0317 9.9638 10.3438 11.0797 13.2406 13.9759 14.8940 21.6894 22.0497 22.5989 23.0784 23.2240 23.8241 24.0613 24.7188 25.1809 25.3866 25.9375 26.0324 26.4652 26.7237 27.1759 27.7071 28.0918 28.5686 29.4223 30.0056 30.0376 31.0026 31.0883 31.3224 31.6326 31.8617 31.9490 32.1335 32.6603 32.9129 33.2677 33.5724 33.8120 34.3326 34.5235 34.7376 34.8507 36.3101 36.4455 36.8061 37.1001 37.3548 38.4292 39.6605 40.4484 41.1875 42.1829 45.1192 45.6032 46.2330 47.1567 47.3609 47.4451 47.6642 47.7832 47.8423 47.9215 48.0363 48.1505 48.2398 48.3915 48.5176 48.6374 48.7810 48.9132 49.0219 49.4191 49.4312 50.2339 51.7999 52.0706 52.6951 53.1377 53.6028 53.7208 55.1264 56.8163 59.6665 65.7589 66.4421 67.1648 67.3338 68.0612 68.2648 68.8359 69.3653 69.6837 72.9324 73.2776 74.0434 74.4898 74.9261 76.1173 79.6412 82.2846 88.4308 89.0088 89.1228 270.2772 687.6901 688.4397 691.7443 693.6396 695.1720 697.9995 890.5838 891.3905 899.5510 -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 0.725722 -0.381314 -0.381790 -0.387838 -0.804054 0.516922 0.513448 0.465453 0.429245 0.433585 -0.862147 0.436052 -0.874121 0.473184 0.466061 0.437426 -0.850180 0.462036 -0.844399 0.433777 -0.865034 0.457966 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 4.2743 9.3813 9.3818 9.3878 8.8041 0.4831 0.4866 0.5345 0.5708 0.5664 8.8621 0.5639 8.8741 0.5268 0.5339 0.5626 8.8502 0.5380 8.8444 0.5662 8.8650 0.5420 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 0.7257 -0.3813 -0.3818 -0.3878 -0.8041 0.5169 0.5134 0.4655 0.4292 0.4336 -0.8621 0.4361 -0.8741 0.4732 0.4661 0.4374 -0.8502 0.4620 -0.8444 0.4338 -0.8650 0.4580 3.6270 1.0330 1.0325 1.0196 1.8319 0.7543 0.7590 0.7905 0.7969 0.8017 1.6964 0.7914 1.6848 0.8027 0.8065 0.7908 1.6861 0.7966 1.6997 0.7931 1.6888 0.8133 3.6270 1.0330 1.0325 1.0196 1.8319 0.7543 0.7590 0.7905 0.7969 0.8017 1.6964 0.7914 1.6848 0.8027 0.8065 0.7908 1.6861 0.7966 1.6997 0.7931 1.6888 0.8133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9255 0.9161 0.9620 0.7251 0.5115 0.5411 0.2370 0.2118 0.7166 0.7978 0.7819 0.7902 0.6456 0.6107 0.7882 0.1902 0.1603 0.7138 0.1437 0.7940 0.6698 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.008091786 -781.620883650882 -7.67429 7.72942 0.05513 -2.18638 2.60012 0.41374 -4.38995 4.25253 -0.13741 0.43943 1.11695 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:.7326,.1545,.2785;1.8105,1.0126,.1055;1.0741,-.8921,1.1257;-.3781,.8393,.7502;.4064,-.4489,-1.0739;-.3139,-1.1916,-1.0403;.1561,.2458,-1.7766;1.7006,2.6962,-.9232;-.6667,-1.4773,3.8551;-2.5163,-.4302,1.22;-.1949,1.4054,-2.7253;-1.0794,1.7397,-2.5583;-1.3956,-2.1815,-.9135;-1.9424,-1.9358,-.1148;.42,2.1373,-2.4807;-1.0676,-3.0702,-.7581;-.6949,-2.0143,3.0611;.0424,-1.7072,2.5173;1.5355,3.196,-1.7339;2.3796,3.2241,-2.1891;-2.6357,-1.3831,1.2594;-2.0463,-1.6682,1.9903; 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 672.4366276620 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 2.092e-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 0.010 sec Total time needed 0.020 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:.7326,.1545,.2785;1.8105,1.0126,.1055;1.0741,-.8921,1.1257;-.3781,.8393,.7502;.4064,-.4489,-1.0739;-.3139,-1.1916,-1.0403;.1561,.2458,-1.7766;1.7006,2.6962,-.9232;-.6667,-1.4773,3.8551;-2.5163,-.4302,1.22;-.1949,1.4054,-2.7253;-1.0794,1.7397,-2.5583;-1.3956,-2.1815,-.9135;-1.9424,-1.9358,-.1148;.42,2.1373,-2.4807;-1.0676,-3.0702,-.7581;-.6949,-2.0143,3.0611;.0424,-1.7072,2.5173;1.5355,3.196,-1.7339;2.3796,3.2241,-2.1891;-2.6357,-1.3831,1.2594;-2.0463,-1.6682,1.9903; -781.68925392 672.43662766 -1454.12588158 -2423.64756250 969.52168092 -1558.70733986 777.01808594 2.00601166 45.999968915843 45.999968915843 91.999937831686 -49.231142398277 -4.185032651265 -53.416175049542 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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-12.0510 -11.9033 -11.5920 -11.3823 -10.7951 -10.7090 -10.5985 -10.4336 -10.1600 2.6473 2.9829 3.7231 3.9765 4.5487 5.5518 6.0894 6.7022 7.5877 7.9396 7.9626 8.3914 8.9338 9.0364 9.9695 10.3440 11.0831 13.2413 13.9789 14.8956 21.6936 22.0516 22.6016 23.0797 23.2247 23.8261 24.0630 24.7187 25.1834 25.3854 25.9350 26.0337 26.4648 26.7204 27.1763 27.7054 28.0878 28.5690 29.4254 30.0045 30.0400 31.0062 31.0890 31.3285 31.6361 31.8647 31.9531 32.1363 32.6653 32.9148 33.2688 33.5760 33.8114 34.3343 34.5255 34.7366 34.8526 36.3148 36.4478 36.8054 37.0977 37.3574 38.4207 39.6599 40.4480 41.1874 42.1817 45.1245 45.6025 46.2327 47.1570 47.3613 47.4493 47.6643 47.7859 47.8435 47.9240 48.0378 48.1534 48.2398 48.3940 48.5206 48.6384 48.7844 48.9179 49.0266 49.4215 49.4332 50.2369 51.8034 52.0714 52.6952 53.1408 53.6029 53.7244 55.1283 56.8235 59.6688 65.7538 66.4466 67.1701 67.3433 68.0670 68.2748 68.8458 69.3658 69.6850 72.9294 73.2802 74.0469 74.4977 74.9346 76.1280 79.6423 82.2889 88.4334 89.0088 89.1252 270.2797 687.6916 688.4406 691.7522 693.6384 695.1801 697.9999 890.5840 891.3956 899.5547 -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 0.725784 -0.381117 -0.382008 -0.387897 -0.804063 0.516947 0.513444 0.465474 0.429218 0.433535 -0.862161 0.436044 -0.874256 0.473276 0.466167 0.437436 -0.850268 0.462144 -0.844420 0.433826 -0.865097 0.457992 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 4.2742 9.3811 9.3820 9.3879 8.8041 0.4831 0.4866 0.5345 0.5708 0.5665 8.8622 0.5640 8.8743 0.5267 0.5338 0.5626 8.8503 0.5379 8.8444 0.5662 8.8651 0.5420 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 0.7258 -0.3811 -0.3820 -0.3879 -0.8041 0.5169 0.5134 0.4655 0.4292 0.4335 -0.8622 0.4360 -0.8743 0.4733 0.4662 0.4374 -0.8503 0.4621 -0.8444 0.4338 -0.8651 0.4580 3.6269 1.0332 1.0322 1.0194 1.8319 0.7542 0.7590 0.7905 0.7970 0.8017 1.6964 0.7914 1.6846 0.8026 0.8064 0.7908 1.6860 0.7966 1.6997 0.7931 1.6887 0.8133 3.6269 1.0332 1.0322 1.0194 1.8319 0.7542 0.7590 0.7905 0.7970 0.8017 1.6964 0.7914 1.6846 0.8026 0.8064 0.7908 1.6860 0.7966 1.6997 0.7931 1.6887 0.8133 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9260 0.9156 0.9620 0.7251 0.5116 0.5411 0.2369 0.2118 0.7167 0.7979 0.7820 0.7902 0.6456 0.6106 0.7882 0.1902 0.1602 0.7135 0.1439 0.7940 0.6695 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.008091468 -781.620884231796 -7.67767 7.73061 0.05294 -2.18191 2.59992 0.41801 -4.39030 4.25240 -0.13791 0.44335 1.12690 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:.7326,.1545,.2785;1.8105,1.0126,.1055;1.0741,-.8921,1.1257;-.3781,.8393,.7502;.4064,-.4489,-1.0739;-.3139,-1.1916,-1.0403;.1561,.2458,-1.7766;1.7006,2.6962,-.9232;-.6667,-1.4773,3.8551;-2.5163,-.4302,1.22;-.1949,1.4054,-2.7253;-1.0794,1.7397,-2.5583;-1.3956,-2.1815,-.9135;-1.9424,-1.9358,-.1148;.42,2.1373,-2.4807;-1.0676,-3.0702,-.7581;-.6949,-2.0143,3.0611;.0424,-1.7072,2.5173;1.5355,3.196,-1.7339;2.3796,3.2241,-2.1891;-2.6357,-1.3831,1.2594;-2.0463,-1.6682,1.9903; 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 672.4366276620 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 2.092e-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:.7326,.1545,.2785;1.8105,1.0126,.1055;1.0741,-.8921,1.1257;-.3781,.8393,.7502;.4064,-.4489,-1.0739;-.3139,-1.1916,-1.0403;.1561,.2458,-1.7766;1.7006,2.6962,-.9232;-.6667,-1.4773,3.8551;-2.5163,-.4302,1.22;-.1949,1.4054,-2.7253;-1.0794,1.7397,-2.5583;-1.3956,-2.1815,-.9135;-1.9424,-1.9358,-.1148;.42,2.1373,-2.4807;-1.0676,-3.0702,-.7581;-.6949,-2.0143,3.0611;.0424,-1.7072,2.5173;1.5355,3.196,-1.7339;2.3796,3.2241,-2.1891;-2.6357,-1.3831,1.2594;-2.0463,-1.6682,1.9903; -781.68925295 672.43662766 -1454.12588061 -2423.64739281 969.52151219 -1558.70725788 777.01800492 2.00601176 45.999968916292 45.999968916292 91.999937832584 -49.231140470959 -4.185032576638 -53.416173047598 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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89.0089 89.1253 270.2799 687.6915 688.4407 691.7525 693.6382 695.1802 698.0003 890.5842 891.3957 899.5549 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 0.725785 -0.381116 -0.382011 -0.387896 -0.804053 0.516944 0.513441 0.465479 0.429210 0.433533 -0.862163 0.436044 -0.874265 0.473279 0.466170 0.437439 -0.850252 0.462139 -0.844434 0.433832 -0.865095 0.457990 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 4.2742 9.3811 9.3820 9.3879 8.8041 0.4831 0.4866 0.5345 0.5708 0.5665 8.8622 0.5640 8.8743 0.5267 0.5338 0.5626 8.8503 0.5379 8.8444 0.5662 8.8651 0.5420 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 0.7258 -0.3811 -0.3820 -0.3879 -0.8041 0.5169 0.5134 0.4655 0.4292 0.4335 -0.8622 0.4360 -0.8743 0.4733 0.4662 0.4374 -0.8503 0.4621 -0.8444 0.4338 -0.8651 0.4580 3.6269 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