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:.0336,-.6954,.4685;-.4957,-.582,1.7309;-.7703,-1.4674,-.3528;.2315,.5722,-.1178;1.4144,-1.2958,.5735;-1.0984,1.5812,.0087;2.0561,-1.3567,-.3364;5.1156,.6582,-2.1238;-2.9772,2.1081,3.1774;-3.8256,.1013,-1.6416;2.8225,-1.4129,-1.3655;2.3907,-1.7089,-2.1728;-2.0263,1.8723,.1825;-2.1511,1.9043,1.2099;3.3406,-.5856,-1.5755;-2.6409,1.1515,-.2371;-2.1873,1.8817,2.6785;-1.8029,1.092,3.0734;4.1669,.7248,-1.9877;4.0076,1.574,-1.5679;-3.3939,.0157,-.7865;-2.8606,-.7888,-.8074;1.4793,-2.0843,1.1259; 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 662.7101369965 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 1.844e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.026 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;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:.0336,-.6954,.4685;-.4957,-.582,1.7309;-.7703,-1.4674,-.3528;.2315,.5722,-.1178;1.4144,-1.2958,.5735;-1.0984,1.5812,.0087;2.0561,-1.3567,-.3364;5.1156,.6582,-2.1238;-2.9772,2.1081,3.1774;-3.8256,.1013,-1.6416;2.8225,-1.4129,-1.3655;2.3907,-1.7089,-2.1728;-2.0263,1.8723,.1825;-2.1511,1.9043,1.2099;3.3406,-.5856,-1.5755;-2.6409,1.1515,-.2371;-2.1873,1.8817,2.6785;-1.8029,1.092,3.0734;4.1669,.7248,-1.9877;4.0076,1.574,-1.5679;-3.3939,.0157,-.7865;-2.8606,-.7888,-.8074;1.4793,-2.0843,1.1259; -782.04799340 662.71013700 -1444.75813040 -2390.96251004 946.20437964 -1559.38178697 777.33379357 2.00606458 45.999953714241 45.999953714241 91.999907428482 -49.269054745016 -4.186646209212 -53.455700954228 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 -685.6920 -685.1955 -685.1813 -535.9834 -535.2808 -535.0554 -535.0364 -534.8778 -534.5599 -196.0381 -39.4541 -38.2192 -37.9609 -36.4619 -35.6022 -35.0550 -34.8803 -34.7980 -34.3722 -21.9657 -21.8755 -21.7086 -21.3049 -20.8671 -20.8587 -20.8347 -20.3875 -19.7669 -19.0044 -18.8311 -17.9319 -17.4409 -16.7743 -16.5896 -16.5644 -16.5072 -16.1537 -15.8885 -15.8162 -15.4979 -15.1541 -14.9973 -14.8218 -14.7851 -14.6157 -14.3286 -0.8918 -0.5966 -0.2481 0.0951 0.7446 1.6337 1.8187 2.0159 2.0655 3.9164 4.2177 4.5672 4.6988 5.2221 5.7367 5.9319 7.0973 7.9481 9.1833 9.8232 11.3201 16.5189 17.8853 17.9792 18.6952 18.9082 19.2776 19.4657 20.4084 20.7888 21.1627 21.8194 21.9088 22.0429 22.5230 22.7932 22.9984 23.1025 23.7876 24.4807 25.2480 25.7602 26.5143 26.8357 27.2424 27.5062 27.6580 28.2032 28.2641 28.6807 28.8855 29.2640 29.2940 29.4926 30.0825 30.3727 30.7549 31.1681 31.4156 31.4812 32.2729 33.0639 33.6679 34.1611 34.3267 35.8159 36.7446 37.7173 38.6174 41.7960 41.9877 42.1505 42.5541 43.1345 43.2852 43.6287 43.7904 43.8862 43.9181 43.9951 44.0529 44.3852 44.4384 44.6070 44.6376 45.2616 45.3284 45.4370 45.6277 45.9012 46.2198 47.1722 48.3087 48.4072 48.9237 49.2161 49.8336 52.6891 56.5426 61.1893 61.2925 61.4481 61.4912 62.8069 64.2482 64.8362 66.1935 66.9664 68.2966 68.5299 68.7019 69.1012 72.4503 73.5853 74.5979 76.9367 78.5014 84.6484 85.4033 85.4248 266.9669 683.4550 683.5993 687.0991 689.2006 692.7943 693.5436 886.4345 887.4430 895.8748 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 0.742964 -0.365089 -0.371469 -0.401733 -0.757109 0.516545 0.546536 0.462649 0.472431 0.470541 -0.872991 0.468615 -0.855509 0.517594 0.499782 0.512863 -0.830668 0.476637 -0.828722 0.459761 -0.837659 0.481135 0.492893 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 4.2570 9.3651 9.3715 9.4017 8.7571 0.4835 0.4535 0.5374 0.5276 0.5295 8.8730 0.5314 8.8555 0.4824 0.5002 0.4871 8.8307 0.5234 8.8287 0.5402 8.8377 0.5189 0.5071 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 0.7430 -0.3651 -0.3715 -0.4017 -0.7571 0.5165 0.5465 0.4626 0.4724 0.4705 -0.8730 0.4686 -0.8555 0.5176 0.4998 0.5129 -0.8307 0.4766 -0.8287 0.4598 -0.8377 0.4811 0.4929 3.5953 1.0467 1.0440 1.0102 1.8897 0.7558 0.7071 0.7691 0.7619 0.7636 1.7020 0.7655 1.7578 0.7552 0.7751 0.7604 1.7425 0.7641 1.7253 0.7717 1.7375 0.7674 0.7416 3.5953 1.0467 1.0440 1.0102 1.8897 0.7558 0.7071 0.7691 0.7619 0.7636 1.7020 0.7655 1.7578 0.7552 0.7751 0.7604 1.7425 0.7641 1.7253 0.7717 1.7375 0.7674 0.7416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9935 0.9691 0.8346 0.7170 0.1293 0.4032 0.7305 0.6221 0.2927 0.7682 0.7587 0.7609 0.7617 0.5962 0.5305 0.5304 0.2217 0.1749 0.2274 0.7442 0.7705 0.7239 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 -0.007561212 -781.984108212534 2.18668 -1.83515 0.35153 5.50673 -4.96242 0.54431 -4.06781 3.46721 -0.60060 0.88350 2.24567 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:.0328,-.696,.4682;-.4969,-.5823,1.7307;-.7714,-1.4681,-.353;.2311,.5716,-.1186;1.4138,-1.2964,.5736;-1.0982,1.5811,.0086;2.0562,-1.3571,-.3362;5.1163,.6576,-2.1241;-2.9766,2.1092,3.1778;-3.8267,.1003,-1.6408;2.8224,-1.4122,-1.3654;2.3905,-1.7074,-2.173;-2.0262,1.8723,.1823;-2.1512,1.9036,1.2096;3.3417,-.5851,-1.5748;-2.6409,1.1517,-.2379;-2.1871,1.8819,2.6786;-1.8026,1.0925,3.074;4.1677,.7256,-1.9879;4.0098,1.5747,-1.5681;-3.3941,.0154,-.7861;-2.8606,-.7889,-.8072;1.4789,-2.0848,1.1261; 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 662.6617149978 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 1.847e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.018 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;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:.0328,-.696,.4682;-.4969,-.5823,1.7307;-.7714,-1.4681,-.353;.2311,.5716,-.1186;1.4138,-1.2964,.5736;-1.0982,1.5811,.0086;2.0562,-1.3571,-.3362;5.1163,.6576,-2.1241;-2.9766,2.1092,3.1778;-3.8267,.1003,-1.6408;2.8224,-1.4122,-1.3654;2.3905,-1.7074,-2.173;-2.0262,1.8723,.1823;-2.1512,1.9036,1.2096;3.3417,-.5851,-1.5748;-2.6409,1.1517,-.2379;-2.1871,1.8819,2.6786;-1.8026,1.0925,3.074;4.1677,.7256,-1.9879;4.0098,1.5747,-1.5681;-3.3941,.0154,-.7861;-2.8606,-.7889,-.8072;1.4789,-2.0848,1.1261; -782.04798061 662.66171500 -1444.70969560 -2390.86833558 946.15863997 -1559.37893571 777.33095511 2.00606823 45.999953570278 45.999953570278 91.999907140556 -49.268745119846 -4.186600696122 -53.455345815969 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 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-17.9306 -17.4405 -16.7721 -16.5880 -16.5631 -16.5058 -16.1525 -15.8869 -15.8152 -15.4973 -15.1530 -14.9962 -14.8207 -14.7838 -14.6156 -14.3302 -0.8910 -0.5964 -0.2472 0.0958 0.7445 1.6341 1.8193 2.0179 2.0672 3.9166 4.2138 4.5654 4.6989 5.2204 5.7326 5.9294 7.0934 7.9466 9.1808 9.8202 11.3155 16.5211 17.8850 17.9772 18.6975 18.9101 19.2787 19.4683 20.4091 20.7901 21.1620 21.8192 21.9086 22.0447 22.5235 22.7940 22.9991 23.1036 23.7877 24.4806 25.2490 25.7612 26.5173 26.8369 27.2438 27.5063 27.6590 28.2036 28.2591 28.6824 28.8865 29.2652 29.2946 29.4945 30.0823 30.3754 30.7568 31.1711 31.4169 31.4801 32.2689 33.0634 33.6688 34.1598 34.3245 35.8196 36.7465 37.7180 38.6136 41.7917 41.9867 42.1478 42.5523 43.1308 43.2854 43.6290 43.7911 43.8877 43.9181 43.9973 44.0501 44.3852 44.4360 44.6056 44.6367 45.2576 45.3236 45.4374 45.6260 45.9004 46.2201 47.1703 48.3088 48.4045 48.9228 49.2129 49.8340 52.6853 56.5367 61.1890 61.2863 61.4517 61.4959 62.8011 64.2397 64.8281 66.1879 66.9640 68.2961 68.5380 68.7042 69.1007 72.4309 73.5783 74.5883 76.9268 78.4910 84.6412 85.3960 85.4209 266.9572 683.4546 683.5982 687.0992 689.1939 692.7918 693.5373 886.4290 887.4381 895.8687 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 0.743436 -0.365228 -0.371543 -0.401862 -0.757198 0.516543 0.546537 0.462621 0.472426 0.470534 -0.873033 0.468656 -0.855484 0.517587 0.499825 0.512872 -0.830686 0.476621 -0.828715 0.459782 -0.837681 0.481139 0.492852 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 4.2566 9.3652 9.3715 9.4019 8.7572 0.4835 0.4535 0.5374 0.5276 0.5295 8.8730 0.5313 8.8555 0.4824 0.5002 0.4871 8.8307 0.5234 8.8287 0.5402 8.8377 0.5189 0.5071 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 0.7434 -0.3652 -0.3715 -0.4019 -0.7572 0.5165 0.5465 0.4626 0.4724 0.4705 -0.8730 0.4687 -0.8555 0.5176 0.4998 0.5129 -0.8307 0.4766 -0.8287 0.4598 -0.8377 0.4811 0.4929 3.5947 1.0465 1.0440 1.0100 1.8896 0.7558 0.7071 0.7692 0.7619 0.7636 1.7020 0.7654 1.7579 0.7552 0.7750 0.7604 1.7425 0.7641 1.7253 0.7717 1.7375 0.7674 0.7416 3.5947 1.0465 1.0440 1.0100 1.8896 0.7558 0.7071 0.7692 0.7619 0.7636 1.7020 0.7654 1.7579 0.7552 0.7750 0.7604 1.7425 0.7641 1.7253 0.7717 1.7375 0.7674 0.7416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9933 0.9689 0.8344 0.7169 0.1293 0.4031 0.7305 0.6221 0.2928 0.7682 0.7587 0.7609 0.7616 0.5961 0.5306 0.5304 0.2217 0.1749 0.2274 0.7442 0.7705 0.7238 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 -0.007560536 -781.984105104013 2.19537 -1.84004 0.35533 5.51077 -4.96634 0.54443 -4.06396 3.46421 -0.59974 0.88451 2.24824 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:.0319,-.697,.4679;-.4981,-.5835,1.7304;-.7723,-1.469,-.3536;.2302,.5708,-.119;1.4131,-1.2971,.5734;-1.0987,1.5804,.0078;2.0562,-1.3565,-.3363;5.118,.6572,-2.1239;-2.9763,2.1097,3.1779;-3.8267,.1001,-1.6406;2.8229,-1.411,-1.3649;2.3912,-1.7072,-2.1723;-2.0264,1.8722,.182;-2.1502,1.9055,1.2094;3.341,-.5832,-1.5747;-2.6421,1.1511,-.236;-2.1865,1.8826,2.6788;-1.8023,1.0929,3.0737;4.1694,.726,-1.988;4.012,1.5754,-1.5692;-3.3948,.0149,-.7856;-2.8612,-.7892,-.8064;1.4785,-2.0858,1.1255; 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 662.6024955711 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 1.847e-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 0.127 sec Total time needed 0.196 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:.0319,-.697,.4679;-.4981,-.5835,1.7304;-.7723,-1.469,-.3536;.2302,.5708,-.119;1.4131,-1.2971,.5734;-1.0987,1.5804,.0078;2.0562,-1.3565,-.3363;5.118,.6572,-2.1239;-2.9763,2.1097,3.1779;-3.8267,.1001,-1.6406;2.8229,-1.411,-1.3649;2.3912,-1.7072,-2.1723;-2.0264,1.8722,.182;-2.1502,1.9055,1.2094;3.341,-.5832,-1.5747;-2.6421,1.1511,-.236;-2.1865,1.8826,2.6788;-1.8023,1.0929,3.0737;4.1694,.726,-1.988;4.012,1.5754,-1.5692;-3.3948,.0149,-.7856;-2.8612,-.7892,-.8064;1.4785,-2.0858,1.1255; -782.04797324 662.60249557 -1444.65046881 -2390.75017187 946.09970306 -1559.37733072 777.32935749 2.00607029 45.999953508867 45.999953508867 91.999907017734 -49.268545590947 -4.186571957381 -53.455117548328 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 -685.6932 -685.1956 -685.1807 -535.9856 -535.2796 -535.0536 -535.0358 -534.8822 -534.5587 -196.0424 -39.4504 -38.2176 -37.9582 -36.4612 -35.5996 -35.0526 -34.8785 -34.7980 -34.3746 -21.9654 -21.8735 -21.7052 -21.3041 -20.8670 -20.8568 -20.8337 -20.3912 -19.7646 -19.0013 -18.8291 -17.9311 -17.4404 -16.7729 -16.5881 -16.5641 -16.5063 -16.1532 -15.8875 -15.8163 -15.4978 -15.1538 -14.9972 -14.8202 -14.7832 -14.6163 -14.3296 -0.8916 -0.5967 -0.2471 0.0960 0.7437 1.6337 1.8187 2.0189 2.0681 3.9144 4.2120 4.5628 4.6977 5.2178 5.7316 5.9270 7.0917 7.9438 9.1769 9.8159 11.3104 16.5209 17.8876 17.9767 18.6961 18.9082 19.2782 19.4675 20.4086 20.7909 21.1608 21.8176 21.9075 22.0457 22.5242 22.7936 22.9993 23.1030 23.7879 24.4813 25.2472 25.7611 26.5171 26.8372 27.2437 27.5074 27.6576 28.2031 28.2590 28.6822 28.8846 29.2632 29.2935 29.4935 30.0821 30.3733 30.7574 31.1706 31.4170 31.4816 32.2675 33.0639 33.6669 34.1553 34.3246 35.8228 36.7470 37.7174 38.6116 41.7870 41.9833 42.1440 42.5491 43.1277 43.2825 43.6260 43.7916 43.8870 43.9201 43.9976 44.0510 44.3832 44.4359 44.6060 44.6334 45.2532 45.3188 45.4339 45.6240 45.8975 46.2179 47.1697 48.3064 48.4011 48.9201 49.2122 49.8314 52.6810 56.5313 61.1871 61.2776 61.4524 61.4984 62.7956 64.2334 64.8261 66.1838 66.9645 68.2947 68.5415 68.7051 69.1005 72.4223 73.5778 74.5798 76.9213 78.4825 84.6351 85.3885 85.4166 266.9477 683.4547 683.5991 687.0939 689.1907 692.7867 693.5366 886.4225 887.4343 895.8633 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 0.743813 -0.365328 -0.371593 -0.401993 -0.757325 0.516551 0.546531 0.462630 0.472425 0.470539 -0.872993 0.468662 -0.855492 0.517574 0.499852 0.512902 -0.830743 0.476614 -0.828702 0.459775 -0.837704 0.481152 0.492851 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 4.2562 9.3653 9.3716 9.4020 8.7573 0.4834 0.4535 0.5374 0.5276 0.5295 8.8730 0.5313 8.8555 0.4824 0.5001 0.4871 8.8307 0.5234 8.8287 0.5402 8.8377 0.5188 0.5071 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 0.7438 -0.3653 -0.3716 -0.4020 -0.7573 0.5166 0.5465 0.4626 0.4724 0.4705 -0.8730 0.4687 -0.8555 0.5176 0.4999 0.5129 -0.8307 0.4766 -0.8287 0.4598 -0.8377 0.4812 0.4929 3.5942 1.0464 1.0439 1.0099 1.8895 0.7558 0.7071 0.7691 0.7619 0.7636 1.7021 0.7654 1.7579 0.7553 0.7750 0.7604 1.7424 0.7641 1.7254 0.7717 1.7375 0.7674 0.7416 3.5942 1.0464 1.0439 1.0099 1.8895 0.7558 0.7071 0.7691 0.7619 0.7636 1.7021 0.7654 1.7579 0.7553 0.7750 0.7604 1.7424 0.7641 1.7254 0.7717 1.7375 0.7674 0.7416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9932 0.9689 0.8342 0.7168 0.1294 0.4030 0.7305 0.6220 0.2929 0.7682 0.7587 0.7609 0.7616 0.5961 0.5307 0.5303 0.2216 0.1749 0.2274 0.7442 0.7705 0.7238 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 -0.007559777 -781.984107504894 2.20401 -1.84612 0.35789 5.51934 -4.97318 0.54616 -4.06108 3.46055 -0.60053 0.88714 2.25493 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:.0319,-.697,.4679;-.4981,-.5835,1.7304;-.7723,-1.469,-.3536;.2302,.5708,-.119;1.4131,-1.2971,.5734;-1.0987,1.5804,.0078;2.0562,-1.3565,-.3363;5.118,.6572,-2.1239;-2.9763,2.1097,3.1779;-3.8267,.1001,-1.6406;2.8229,-1.411,-1.3649;2.3912,-1.7072,-2.1723;-2.0264,1.8722,.182;-2.1502,1.9055,1.2094;3.341,-.5832,-1.5747;-2.6421,1.1511,-.236;-2.1865,1.8826,2.6788;-1.8023,1.0929,3.0737;4.1694,.726,-1.988;4.012,1.5754,-1.5692;-3.3948,.0149,-.7856;-2.8612,-.7892,-.8064;1.4785,-2.0858,1.1255; 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 662.6024955711 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 1.847e-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 0.012 sec Total time needed 0.018 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 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