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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.3569,-1.3486,.4092;2.1166,-2.4346,.7108;2.1154,-.1612,.4166;.7235,-1.4966,-.8289;.2874,-1.1785,1.4735;.0463,-.2277,1.7296;-.5928,-1.6846,1.2783;2.1174,1.079,-.7894;-1.3607,1.1847,-2.0651;-1.9331,-2.2108,.9141;-2.4702,-1.3929,.7411;-.526,1.166,2.0917;-.3433,1.8609,1.3911;-1.8839,-2.6946,.0861;-.2182,1.5191,2.929;1.9428,1.8163,-1.4014;2.7972,2.1534,-1.6773;-2.0407,1.6524,-1.5066;-2.6407,2.0934,-2.1113;-.1884,2.8937,.1911;.6256,2.7329,-.3109;-.9074,2.6573,-.422;-.0979,.5113,-2.8463;.0689,-.3541,-2.4564;.6746,1.0343,-2.5728;-3.0708,.1567,.6113;-2.7893,.6354,-.1904;-2.6459,.6274,1.3361; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 951.0556405066 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 2.052e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.025 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.3569,-1.3486,.4092;2.1166,-2.4346,.7108;2.1154,-.1612,.4166;.7235,-1.4966,-.8289;.2874,-1.1785,1.4735;.0463,-.2277,1.7296;-.5928,-1.6846,1.2783;2.1174,1.079,-.7894;-1.3607,1.1847,-2.0651;-1.9331,-2.2108,.9141;-2.4702,-1.3929,.7411;-.526,1.166,2.0917;-.3433,1.8609,1.3911;-1.8839,-2.6946,.0861;-.2182,1.5191,2.929;1.9428,1.8163,-1.4014;2.7972,2.1534,-1.6773;-2.0407,1.6524,-1.5066;-2.6407,2.0934,-2.1113;-.1884,2.8937,.1911;.6256,2.7329,-.3109;-.9074,2.6573,-.422;-.0979,.5113,-2.8463;.0689,-.3541,-2.4564;.6746,1.0343,-2.5728;-3.0708,.1567,.6113;-2.7893,.6354,-.1904;-2.6459,.6274,1.3361; -934.27257540 951.05564051 -1885.32821591 -3189.96865558 1304.64043967 -1862.89601619 928.62344079 2.00608334 56.000043448306 56.000043448306 112.000086896613 -59.253160025449 -5.084008181112 -64.337168206561 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9924 -681.7151 -681.1621 -531.3377 -531.2889 -530.9952 -530.9599 -530.7435 -530.6705 -530.4880 -530.3908 -192.2998 -35.7202 -34.5436 -34.1751 -31.7111 -31.3178 -31.0577 -30.9684 -30.7132 -30.4869 -30.3158 -30.1411 -17.9164 -17.6352 -17.2073 -16.9934 -16.9456 -16.7700 -16.4650 -16.3396 -16.2090 -15.9783 -15.2782 -15.0858 -14.1244 -13.6258 -13.4142 -13.2174 -12.9362 -12.8616 -12.6763 -12.4113 -12.2820 -12.1080 -11.9406 -11.6440 -11.4019 -11.2846 -11.0453 -10.8481 -10.7788 -10.5529 -10.4755 -10.3625 -10.1565 2.1319 2.9886 3.4035 3.6330 4.6165 5.1151 5.4808 5.9620 6.6700 7.0332 7.3097 7.5654 7.9917 8.2643 8.5898 8.8934 9.1987 9.5452 9.7625 10.4454 11.1630 13.2297 13.8623 15.1231 21.8499 22.2324 22.4191 22.5776 22.9089 23.1497 23.5094 23.7466 24.1601 24.6204 24.7158 24.8627 25.1300 25.3792 26.2994 26.4792 26.7586 27.1732 27.4572 27.9919 28.2243 28.6199 28.8631 29.1975 29.5018 30.1909 30.5224 30.7912 30.8910 31.2744 31.4415 31.8465 31.9704 32.2560 32.5215 33.0123 33.1217 33.4156 33.6309 33.8655 34.2767 34.7755 35.0670 35.2849 35.5337 35.6762 36.2197 36.6329 36.8389 37.2073 37.4044 37.6694 37.9828 40.4708 40.8279 41.2393 41.5317 45.3191 45.4987 45.6074 46.6238 47.3726 47.4330 47.5244 47.6337 47.6887 47.8047 47.8983 47.9540 47.9962 48.1477 48.3220 48.3592 48.4464 48.4961 48.5821 48.7977 48.9464 49.1072 49.1300 49.3177 49.8679 50.0509 50.4916 51.4179 51.6907 51.9893 52.3386 52.9465 53.3852 53.6101 53.8106 54.3536 54.6916 55.8595 59.6739 65.1695 66.5220 67.2816 67.6694 67.8451 68.7317 69.0811 69.2623 69.6486 70.0842 70.4846 73.0429 73.4808 73.8685 74.1212 74.7818 75.4983 75.7499 76.3763 79.7079 81.7064 87.9683 88.8693 89.6119 270.2827 686.5654 689.9872 690.9614 692.0836 693.6439 695.0769 695.7127 698.0021 890.0247 891.3654 899.3265 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.743585 -0.333815 -0.406066 -0.400995 -0.803702 0.513182 0.517820 0.478574 0.468248 -0.866977 0.469064 -0.893902 0.473537 0.438187 0.439931 -0.875548 0.441051 -0.886772 0.435413 -0.890632 0.447926 0.449741 -0.873049 0.450321 0.452277 -0.877397 0.455144 0.434856 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2564 9.3338 9.4061 9.4010 8.8037 0.4868 0.4822 0.5214 0.5318 8.8670 0.5309 8.8939 0.5265 0.5618 0.5601 8.8755 0.5589 8.8868 0.5646 8.8906 0.5521 0.5503 8.8730 0.5497 0.5477 8.8774 0.5449 0.5651 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7436 -0.3338 -0.4061 -0.4010 -0.8037 0.5132 0.5178 0.4786 0.4682 -0.8670 0.4691 -0.8939 0.4735 0.4382 0.4399 -0.8755 0.4411 -0.8868 0.4354 -0.8906 0.4479 0.4497 -0.8730 0.4503 0.4523 -0.8774 0.4551 0.4349 3.5932 1.0873 1.0042 1.0064 1.8330 0.7612 0.7543 0.7864 0.8069 1.6940 0.8045 1.6688 0.8030 0.7919 0.7893 1.6898 0.7890 1.6805 0.7925 1.6662 0.8149 0.8166 1.6856 0.8014 0.8113 1.6685 0.8126 0.8101 3.5932 1.0873 1.0042 1.0064 1.8330 0.7612 0.7543 0.7864 0.8069 1.6940 0.8045 1.6688 0.8030 0.7919 0.7893 1.6898 0.7890 1.6805 0.7925 1.6662 0.8149 0.8166 1.6856 0.8014 0.8113 1.6685 0.8126 0.8101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0586 0.8471 0.9082 0.7193 0.1120 0.5480 0.5131 0.2025 0.2354 0.6653 0.6122 0.1916 0.6281 0.7859 0.1737 0.5925 0.7858 0.2064 0.7865 0.1050 0.7898 0.1187 0.1203 0.7158 0.6974 0.7456 0.7067 0.6919 0.7639 0 1 0 2 0 3 0 4 2 7 4 5 4 6 5 11 6 9 7 15 8 17 8 22 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 24 17 18 17 21 17 26 19 20 19 21 22 23 22 24 25 26 25 27 -0.011722732 -934.182810104149 -15.13692 14.79498 -0.34194 15.63696 -13.81691 1.82006 -3.47215 2.76374 -0.70841 1.98277 5.03981 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.357,-1.3486,.4095;2.1174,-2.4339,.712;2.1147,-.1608,.4166;.7243,-1.4978,-.8288;.2871,-1.1785,1.4734;.0458,-.2277,1.7292;-.5929,-1.6848,1.2781;2.1174,1.0796,-.7891;-1.3612,1.1835,-2.0638;-1.9332,-2.2109,.9135;-2.4705,-1.3929,.7413;-.5261,1.166,2.0918;-.3435,1.861,1.3913;-1.8838,-2.6938,.0851;-.2181,1.5189,2.9291;1.9428,1.8164,-1.4016;2.7972,2.1527,-1.6784;-2.0408,1.6531,-1.5064;-2.6402,2.0936,-2.1119;-.1881,2.8938,.1912;.6258,2.7327,-.3108;-.9073,2.6573,-.4217;-.0983,.5118,-2.8461;.0684,-.3541,-2.4573;.6747,1.0341,-2.5727;-3.071,.1569,.6114;-2.7891,.6352,-.1904;-2.6453,.6272,1.3361; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 951.0305429470 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 2.052e-02 Time for diagonalization 0.013 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 0.026 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.357,-1.3486,.4095;2.1174,-2.4339,.712;2.1147,-.1608,.4166;.7243,-1.4978,-.8288;.2871,-1.1785,1.4734;.0458,-.2277,1.7292;-.5929,-1.6848,1.2781;2.1174,1.0796,-.7891;-1.3612,1.1835,-2.0638;-1.9332,-2.2109,.9135;-2.4705,-1.3929,.7413;-.5261,1.166,2.0918;-.3435,1.861,1.3913;-1.8838,-2.6938,.0851;-.2181,1.5189,2.9291;1.9428,1.8164,-1.4016;2.7972,2.1527,-1.6784;-2.0408,1.6531,-1.5064;-2.6402,2.0936,-2.1119;-.1881,2.8938,.1912;.6258,2.7327,-.3108;-.9073,2.6573,-.4217;-.0983,.5118,-2.8461;.0684,-.3541,-2.4573;.6747,1.0341,-2.5727;-3.071,.1569,.6114;-2.7891,.6352,-.1904;-2.6453,.6272,1.3361; -934.27256148 951.03054295 -1885.30310442 -3189.91618308 1304.61307865 -1862.89600155 928.62344007 2.00608333 56.000043358159 56.000043358159 112.000086716317 -59.253160158617 -5.084002690987 -64.337162849604 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9931 -681.7128 -681.1624 -531.3393 -531.2891 -530.9983 -530.9607 -530.7465 -530.6735 -530.4865 -530.3913 -192.3005 -35.7204 -34.5436 -34.1751 -31.7129 -31.3183 -31.0582 -30.9700 -30.7150 -30.4888 -30.3161 -30.1421 -17.9175 -17.6368 -17.2079 -16.9948 -16.9463 -16.7717 -16.4669 -16.3389 -16.2099 -15.9794 -15.2781 -15.0864 -14.1251 -13.6271 -13.4146 -13.2181 -12.9368 -12.8622 -12.6770 -12.4123 -12.2831 -12.1083 -11.9413 -11.6448 -11.4022 -11.2855 -11.0457 -10.8497 -10.7796 -10.5546 -10.4772 -10.3621 -10.1577 2.1311 2.9880 3.4035 3.6313 4.6128 5.1153 5.4812 5.9621 6.6687 7.0323 7.3086 7.5655 7.9924 8.2615 8.5887 8.8919 9.1965 9.5433 9.7610 10.4447 11.1619 13.2298 13.8603 15.1228 21.8491 22.2329 22.4195 22.5766 22.9073 23.1480 23.5089 23.7448 24.1597 24.6198 24.7153 24.8623 25.1299 25.3785 26.3011 26.4796 26.7577 27.1718 27.4552 27.9911 28.2250 28.6187 28.8615 29.1957 29.4972 30.1900 30.5206 30.7902 30.8862 31.2727 31.4439 31.8448 31.9679 32.2557 32.5220 33.0104 33.1232 33.4141 33.6305 33.8653 34.2751 34.7739 35.0665 35.2837 35.5323 35.6775 36.2201 36.6336 36.8405 37.2069 37.4056 37.6684 37.9834 40.4706 40.8252 41.2302 41.5323 45.3178 45.4980 45.6069 46.6239 47.3727 47.4315 47.5226 47.6329 47.6880 47.8041 47.8975 47.9528 47.9945 48.1456 48.3227 48.3592 48.4443 48.4954 48.5805 48.7957 48.9460 49.1062 49.1297 49.3154 49.8682 50.0514 50.4902 51.4171 51.6886 51.9883 52.3361 52.9439 53.3845 53.6103 53.8101 54.3544 54.6903 55.8579 59.6737 65.1681 66.5200 67.2786 67.6707 67.8461 68.7270 69.0809 69.2591 69.6466 70.0828 70.4841 73.0354 73.4848 73.8683 74.1211 74.7841 75.4969 75.7455 76.3736 79.7069 81.7048 87.9672 88.8680 89.6113 270.2818 686.5631 689.9842 690.9619 692.0830 693.6414 695.0751 695.7121 698.0012 890.0246 891.3651 899.3259 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.743550 -0.333808 -0.406065 -0.401017 -0.803704 0.513182 0.517809 0.478559 0.468223 -0.866964 0.469031 -0.893920 0.473537 0.438198 0.439965 -0.875535 0.441055 -0.886768 0.435456 -0.890643 0.447935 0.449760 -0.873007 0.450287 0.452307 -0.877384 0.455106 0.434857 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2564 9.3338 9.4061 9.4010 8.8037 0.4868 0.4822 0.5214 0.5318 8.8670 0.5310 8.8939 0.5265 0.5618 0.5600 8.8755 0.5589 8.8868 0.5645 8.8906 0.5521 0.5502 8.8730 0.5497 0.5477 8.8774 0.5449 0.5651 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7436 -0.3338 -0.4061 -0.4010 -0.8037 0.5132 0.5178 0.4786 0.4682 -0.8670 0.4690 -0.8939 0.4735 0.4382 0.4400 -0.8755 0.4411 -0.8868 0.4355 -0.8906 0.4479 0.4498 -0.8730 0.4503 0.4523 -0.8774 0.4551 0.4349 3.5932 1.0873 1.0042 1.0064 1.8330 0.7612 0.7543 0.7864 0.8069 1.6940 0.8046 1.6688 0.8030 0.7919 0.7892 1.6898 0.7890 1.6805 0.7925 1.6662 0.8149 0.8166 1.6856 0.8014 0.8113 1.6685 0.8126 0.8101 3.5932 1.0873 1.0042 1.0064 1.8330 0.7612 0.7543 0.7864 0.8069 1.6940 0.8046 1.6688 0.8030 0.7919 0.7892 1.6898 0.7890 1.6805 0.7925 1.6662 0.8149 0.8166 1.6856 0.8014 0.8113 1.6685 0.8126 0.8101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0586 0.8471 0.9082 0.7193 0.1120 0.5480 0.5131 0.2025 0.2354 0.6653 0.6122 0.1916 0.6281 0.7859 0.1738 0.5925 0.7857 0.2064 0.7865 0.1050 0.7898 0.1187 0.1203 0.7158 0.6973 0.7457 0.7067 0.6919 0.7639 0 1 0 2 0 3 0 4 2 7 4 5 4 6 5 11 6 9 7 15 8 17 8 22 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 24 17 18 17 21 17 26 19 20 19 21 22 23 22 24 25 26 25 27 -0.011722649 -934.182805377309 -15.13840 14.79718 -0.34122 15.63447 -13.81755 1.81691 -3.47679 2.76630 -0.71050 1.98051 5.03405 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.357,-1.3485,.4095;2.1174,-2.4339,.7118;2.1147,-.1606,.4167;.7242,-1.4974,-.8288;.2872,-1.1786,1.4735;.0459,-.2279,1.7296;-.5929,-1.6848,1.278;2.1174,1.0794,-.7893;-1.3608,1.1847,-2.0649;-1.9332,-2.2109,.9134;-2.4703,-1.3929,.7408;-.526,1.1659,2.0918;-.3433,1.8608,1.3912;-1.8837,-2.6941,.0851;-.2182,1.519,2.9291;1.9428,1.8162,-1.4018;2.7972,2.1529,-1.6783;-2.0408,1.6525,-1.5065;-2.6405,2.0939,-2.1111;-.1881,2.8936,.1911;.6258,2.7328,-.3109;-.9072,2.6572,-.4219;-.0982,.5112,-2.8461;.0685,-.3543,-2.4563;.6745,1.034,-2.5727;-3.0708,.1568,.6114;-2.7894,.6356,-.1902;-2.6456,.6273,1.3363; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 951.0525352048 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 2.052e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.038 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.357,-1.3485,.4095;2.1174,-2.4339,.7118;2.1147,-.1606,.4167;.7242,-1.4974,-.8288;.2872,-1.1786,1.4735;.0459,-.2279,1.7296;-.5929,-1.6848,1.278;2.1174,1.0794,-.7893;-1.3608,1.1847,-2.0649;-1.9332,-2.2109,.9134;-2.4703,-1.3929,.7408;-.526,1.1659,2.0918;-.3433,1.8608,1.3912;-1.8837,-2.6941,.0851;-.2182,1.519,2.9291;1.9428,1.8162,-1.4018;2.7972,2.1529,-1.6783;-2.0408,1.6525,-1.5065;-2.6405,2.0939,-2.1111;-.1881,2.8936,.1911;.6258,2.7328,-.3109;-.9072,2.6572,-.4219;-.0982,.5112,-2.8461;.0685,-.3543,-2.4563;.6745,1.034,-2.5727;-3.0708,.1568,.6114;-2.7894,.6356,-.1902;-2.6456,.6273,1.3363; -934.27257084 951.05253520 -1885.32510604 -3189.96189215 1304.63678611 -1862.89608283 928.62351200 2.00608326 56.000043550961 56.000043550961 112.000087101922 -59.253168979617 -5.084009247466 -64.337178227082 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9920 -681.7156 -681.1617 -531.3372 -531.2890 -530.9943 -530.9592 -530.7430 -530.6707 -530.4888 -530.3905 -192.2992 -35.7198 -34.5432 -34.1746 -31.7107 -31.3181 -31.0579 -30.9683 -30.7129 -30.4871 -30.3161 -30.1410 -17.9163 -17.6350 -17.2074 -16.9934 -16.9459 -16.7695 -16.4650 -16.3400 -16.2087 -15.9781 -15.2776 -15.0857 -14.1243 -13.6257 -13.4142 -13.2171 -12.9360 -12.8616 -12.6760 -12.4112 -12.2821 -12.1077 -11.9404 -11.6439 -11.4015 -11.2843 -11.0455 -10.8479 -10.7788 -10.5524 -10.4758 -10.3630 -10.1561 2.1318 2.9886 3.4032 3.6329 4.6161 5.1157 5.4805 5.9624 6.6700 7.0335 7.3104 7.5658 7.9914 8.2641 8.5901 8.8935 9.1989 9.5455 9.7626 10.4457 11.1636 13.2310 13.8616 15.1236 21.8500 22.2329 22.4193 22.5775 22.9089 23.1502 23.5097 23.7460 24.1604 24.6201 24.7157 24.8630 25.1304 25.3791 26.2996 26.4796 26.7586 27.1730 27.4568 27.9923 28.2239 28.6200 28.8630 29.1979 29.5016 30.1912 30.5221 30.7918 30.8897 31.2739 31.4420 31.8466 31.9705 32.2567 32.5214 33.0125 33.1220 33.4153 33.6310 33.8660 34.2770 34.7752 35.0684 35.2847 35.5335 35.6773 36.2204 36.6339 36.8399 37.2076 37.4047 37.6699 37.9840 40.4714 40.8268 41.2375 41.5325 45.3189 45.4984 45.6077 46.6241 47.3726 47.4330 47.5242 47.6337 47.6892 47.8048 47.8981 47.9540 47.9966 48.1477 48.3218 48.3591 48.4460 48.4968 48.5824 48.7977 48.9472 49.1075 49.1309 49.3179 49.8696 50.0517 50.4913 51.4185 51.6904 51.9897 52.3380 52.9465 53.3855 53.6100 53.8101 54.3536 54.6910 55.8588 59.6746 65.1684 66.5224 67.2825 67.6698 67.8449 68.7317 69.0823 69.2626 69.6484 70.0849 70.4859 73.0419 73.4808 73.8697 74.1221 74.7833 75.4993 75.7505 76.3759 79.7097 81.7062 87.9685 88.8690 89.6123 270.2832 686.5650 689.9871 690.9624 692.0842 693.6443 695.0774 695.7126 698.0033 890.0243 891.3650 899.3258 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.743579 -0.333811 -0.406074 -0.401004 -0.803715 0.513187 0.517811 0.478568 0.468246 -0.866967 0.469049 -0.893897 0.473536 0.438184 0.439946 -0.875544 0.441055 -0.886761 0.435423 -0.890627 0.447934 0.449740 -0.873023 0.450287 0.452291 -0.877401 0.455133 0.434857 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2564 9.3338 9.4061 9.4010 8.8037 0.4868 0.4822 0.5214 0.5318 8.8670 0.5310 8.8939 0.5265 0.5618 0.5601 8.8755 0.5589 8.8868 0.5646 8.8906 0.5521 0.5503 8.8730 0.5497 0.5477 8.8774 0.5449 0.5651 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7436 -0.3338 -0.4061 -0.4010 -0.8037 0.5132 0.5178 0.4786 0.4682 -0.8670 0.4690 -0.8939 0.4735 0.4382 0.4399 -0.8755 0.4411 -0.8868 0.4354 -0.8906 0.4479 0.4497 -0.8730 0.4503 0.4523 -0.8774 0.4551 0.4349 3.5932 1.0873 1.0042 1.0064 1.8330 0.7612 0.7543 0.7864 0.8069 1.6940 0.8045 1.6688 0.8030 0.7919 0.7892 1.6898 0.7890 1.6805 0.7925 1.6662 0.8149 0.8166 1.6856 0.8014 0.8113 1.6685 0.8126 0.8101 3.5932 1.0873 1.0042 1.0064 1.8330 0.7612 0.7543 0.7864 0.8069 1.6940 0.8045 1.6688 0.8030 0.7919 0.7892 1.6898 0.7890 1.6805 0.7925 1.6662 0.8149 0.8166 1.6856 0.8014 0.8113 1.6685 0.8126 0.8101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0586 0.8471 0.9082 0.7193 0.1120 0.5480 0.5131 0.2025 0.2354 0.6653 0.6122 0.1916 0.6281 0.7859 0.1738 0.5925 0.7857 0.2064 0.7865 0.1050 0.7898 0.1187 0.1203 0.7158 0.6974 0.7457 0.7067 0.6919 0.7639 0 1 0 2 0 3 0 4 2 7 4 5 4 6 5 11 6 9 7 15 8 17 8 22 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 24 17 18 17 21 17 26 19 20 19 21 22 23 22 24 25 26 25 27 -0.011722833 -934.182808162931 -15.13868 14.79679 -0.34189 15.63570 -13.81540 1.82030 -3.47609 2.76674 -0.70935 1.98332 5.04120 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.357,-1.3485,.4095;2.1174,-2.4339,.7118;2.1147,-.1606,.4167;.7242,-1.4974,-.8288;.2872,-1.1786,1.4735;.0459,-.2279,1.7296;-.5929,-1.6848,1.278;2.1174,1.0794,-.7893;-1.3608,1.1847,-2.0649;-1.9332,-2.2109,.9134;-2.4703,-1.3929,.7408;-.526,1.1659,2.0918;-.3433,1.8608,1.3912;-1.8837,-2.6941,.0851;-.2182,1.519,2.9291;1.9428,1.8162,-1.4018;2.7972,2.1529,-1.6783;-2.0408,1.6525,-1.5065;-2.6405,2.0939,-2.1111;-.1881,2.8936,.1911;.6258,2.7328,-.3109;-.9072,2.6572,-.4219;-.0982,.5112,-2.8461;.0685,-.3543,-2.4563;.6745,1.034,-2.5727;-3.0708,.1568,.6114;-2.7894,.6356,-.1902;-2.6456,.6273,1.3363; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 951.0525352048 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 2.052e-02 Time for diagonalization 0.013 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 0.024 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.357,-1.3485,.4095;2.1174,-2.4339,.7118;2.1147,-.1606,.4167;.7242,-1.4974,-.8288;.2872,-1.1786,1.4735;.0459,-.2279,1.7296;-.5929,-1.6848,1.278;2.1174,1.0794,-.7893;-1.3608,1.1847,-2.0649;-1.9332,-2.2109,.9134;-2.4703,-1.3929,.7408;-.526,1.1659,2.0918;-.3433,1.8608,1.3912;-1.8837,-2.6941,.0851;-.2182,1.519,2.9291;1.9428,1.8162,-1.4018;2.7972,2.1529,-1.6783;-2.0408,1.6525,-1.5065;-2.6405,2.0939,-2.1111;-.1881,2.8936,.1911;.6258,2.7328,-.3109;-.9072,2.6572,-.4219;-.0982,.5112,-2.8461;.0685,-.3543,-2.4563;.6745,1.034,-2.5727;-3.0708,.1568,.6114;-2.7894,.6356,-.1902;-2.6456,.6273,1.3363; -934.27256983 951.05253520 -1885.32510503 -3189.96183223 1304.63672719 -1862.89604792 928.62347809 2.00608330 56.000043548518 56.000043548518 112.000087097035 -59.253169239669 -5.084008559970 -64.337177799639 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9925 -681.7124 -681.1619 -531.3379 -531.2890 -530.9975 -530.9614 -530.7445 -530.6712 -530.4876 -530.3901 -192.2999 -35.7198 -34.5431 -34.1746 -31.7115 -31.3182 -31.0583 -30.9693 -30.7136 -30.4877 -30.3161 -30.1414 -17.9166 -17.6356 -17.2075 -16.9944 -16.9463 -16.7703 -16.4654 -16.3396 -16.2092 -15.9783 -15.2776 -15.0859 -14.1247 -13.6262 -13.4144 -13.2176 -12.9361 -12.8618 -12.6762 -12.4115 -12.2823 -12.1077 -11.9407 -11.6442 -11.4015 -11.2845 -11.0455 -10.8490 -10.7796 -10.5532 -10.4762 -10.3627 -10.1565 2.1316 2.9885 3.4032 3.6325 4.6155 5.1154 5.4805 5.9621 6.6695 7.0333 7.3100 7.5655 7.9915 8.2637 8.5895 8.8930 9.1984 9.5449 9.7619 10.4452 11.1630 13.2306 13.8611 15.1233 21.8494 22.2325 22.4192 22.5774 22.9085 23.1495 23.5094 23.7456 24.1600 24.6199 24.7153 24.8626 25.1300 25.3788 26.2996 26.4795 26.7582 27.1726 27.4564 27.9916 28.2240 28.6195 28.8628 29.1974 29.5012 30.1908 30.5216 30.7916 30.8893 31.2735 31.4415 31.8460 31.9701 32.2564 32.5209 33.0122 33.1216 33.4149 33.6308 33.8658 34.2766 34.7748 35.0681 35.2845 35.5333 35.6770 36.2201 36.6335 36.8396 37.2073 37.4046 37.6696 37.9837 40.4710 40.8264 41.2374 41.5322 45.3186 45.4981 45.6075 46.6236 47.3726 47.4323 47.5239 47.6333 47.6886 47.8044 47.8976 47.9536 47.9958 48.1473 48.3215 48.3590 48.4457 48.4964 48.5820 48.7972 48.9468 49.1071 49.1305 49.3173 49.8691 50.0512 50.4910 51.4179 51.6898 51.9892 52.3377 52.9459 53.3853 53.6098 53.8101 54.3532 54.6902 55.8585 59.6741 65.1680 66.5221 67.2820 67.6698 67.8448 68.7309 69.0821 69.2621 69.6478 70.0844 70.4853 73.0416 73.4812 73.8689 74.1215 74.7832 75.4986 75.7499 76.3751 79.7089 81.7057 87.9683 88.8687 89.6120 270.2825 686.5643 689.9864 690.9616 692.0836 693.6438 695.0764 695.7119 698.0022 890.0250 891.3656 899.3266 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.743569 -0.333809 -0.406078 -0.400989 -0.803715 0.513191 0.517813 0.478570 0.468251 -0.866972 0.469055 -0.893914 0.473543 0.438185 0.439952 -0.875546 0.441055 -0.886780 0.435427 -0.890616 0.447929 0.449729 -0.873030 0.450294 0.452290 -0.877400 0.455141 0.434855 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2564 9.3338 9.4061 9.4010 8.8037 0.4868 0.4822 0.5214 0.5317 8.8670 0.5309 8.8939 0.5265 0.5618 0.5600 8.8755 0.5589 8.8868 0.5646 8.8906 0.5521 0.5503 8.8730 0.5497 0.5477 8.8774 0.5449 0.5651 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7436 -0.3338 -0.4061 -0.4010 -0.8037 0.5132 0.5178 0.4786 0.4683 -0.8670 0.4691 -0.8939 0.4735 0.4382 0.4400 -0.8755 0.4411 -0.8868 0.4354 -0.8906 0.4479 0.4497 -0.8730 0.4503 0.4523 -0.8774 0.4551 0.4349 3.5932 1.0873 1.0042 1.0064 1.8330 0.7611 0.7543 0.7864 0.8069 1.6940 0.8045 1.6688 0.8030 0.7919 0.7892 1.6898 0.7890 1.6805 0.7925 1.6662 0.8149 0.8166 1.6856 0.8014 0.8113 1.6685 0.8126 0.8101 3.5932 1.0873 1.0042 1.0064 1.8330 0.7611 0.7543 0.7864 0.8069 1.6940 0.8045 1.6688 0.8030 0.7919 0.7892 1.6898 0.7890 1.6805 0.7925 1.6662 0.8149 0.8166 1.6856 0.8014 0.8113 1.6685 0.8126 0.8101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0586 0.8471 0.9082 0.7193 0.1120 0.5480 0.5131 0.2025 0.2354 0.6653 0.6122 0.1916 0.6281 0.7859 0.1738 0.5925 0.7857 0.2064 0.7865 0.1050 0.7898 0.1187 0.1203 0.7158 0.6974 0.7457 0.7067 0.6919 0.7639 0 1 0 2 0 3 0 4 2 7 4 5 4 6 5 11 6 9 7 15 8 17 8 22 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 24 17 18 17 21 17 26 19 20 19 21 22 23 22 24 25 26 25 27 -0.011722833 -934.182807155412 -15.13868 14.79678 -0.34190 15.63570 -13.81558 1.82011 -3.47609 2.76676 -0.70933 1.98314 5.04075