Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7599,2.007,1.0341;.9138,1.3217,1.7814;1.5157,1.8419,.3235;1.6657,-.4881,2.0893;.7791,.6473,-2.6084;-.0808,.85,-2.2232;-1.3383,1.2187,-.1276;-.1295,1.7428,.5899;.8223,-.3153,-2.6005;-2.0468,1.8597,-.2247;1.1085,.0779,2.6559;.2339,-.3298,2.6176;.7455,-2.113,-1.2324;-.1546,-1.7675,-1.0594;.6353,-3.0379,-1.4612;2.4862,1.4013,-.6575;2.7881,.5409,-.3231;1.9657,1.1943,-1.4701;2.5086,-1.1935,.5836;1.8646,-1.6134,-.0318;3.2346,-1.8104,.6913;-1.8935,-.1328,.1187;-1.6053,-.9421,-1.0251;-1.2318,-.722,1.2055;-3.2482,-.0701,.3226; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 824.3044812454 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 1.935e-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 0.006 sec Total time needed 0.017 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7599,2.007,1.0341;.9138,1.3217,1.7814;1.5157,1.8419,.3235;1.6657,-.4881,2.0893;.7791,.6473,-2.6084;-.0808,.85,-2.2232;-1.3383,1.2187,-.1276;-.1295,1.7428,.5899;.8223,-.3153,-2.6005;-2.0468,1.8597,-.2247;1.1085,.0779,2.6559;.2339,-.3298,2.6176;.7455,-2.113,-1.2324;-.1546,-1.7675,-1.0594;.6353,-3.0379,-1.4612;2.4862,1.4013,-.6575;2.7881,.5409,-.3231;1.9657,1.1943,-1.4701;2.5086,-1.1935,.5836;1.8646,-1.6134,-.0318;3.2346,-1.8104,.6913;-1.8935,-.1328,.1187;-1.6053,-.9421,-1.0251;-1.2318,-.722,1.2055;-3.2482,-.0701,.3226; -857.98485371 824.30448125 -1682.28933495 -2831.70486778 1149.41553283 -1710.75361463 852.76876092 2.00611666 50.999966277249 50.999966277249 101.999932554498 -54.235111451290 -4.637845729580 -58.872957180870 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-530.9722 -530.8366 -530.8279 -530.6221 -191.9261 -35.4102 -34.1689 -34.0251 -32.3778 -31.4581 -31.0875 -31.0207 -30.8410 -30.5594 -30.2266 -17.6988 -17.4987 -17.4871 -17.3507 -17.0844 -16.7715 -16.6402 -16.5379 -15.7247 -15.1013 -14.9247 -14.1239 -13.8295 -13.3171 -13.1481 -12.9495 -12.9058 -12.6022 -12.5026 -12.2987 -11.9035 -11.7856 -11.2803 -11.1727 -11.0684 -11.0187 -10.7650 -10.7260 -10.4756 -10.3370 1.9522 3.1829 3.3781 4.2218 4.4435 5.3366 6.0721 6.4993 6.7087 6.9683 7.5452 7.9354 8.2208 8.5651 8.9958 9.3731 9.5646 10.9953 12.1862 12.9935 14.4428 15.2683 20.2979 21.0275 22.2398 22.3489 23.0816 23.3988 23.4275 24.1012 24.3034 24.6993 25.0589 25.4576 25.6308 26.2936 26.4279 26.6541 26.8029 27.3762 27.7149 28.4408 29.0641 29.3002 29.8171 30.2473 30.5683 30.7529 31.0214 31.4520 31.8404 32.0717 32.4377 32.9939 33.1392 33.5759 34.1028 34.3067 34.9800 35.1097 35.4913 35.7453 36.0605 36.2872 36.7902 36.8527 37.1224 37.5700 37.8704 38.4834 39.3527 40.1505 40.9356 41.4114 45.0271 45.6663 46.1669 46.4236 46.6324 46.7200 47.1886 47.3880 47.5094 47.7232 47.7792 47.8155 47.9269 48.0472 48.2365 48.3019 48.3506 48.4446 48.8616 49.0970 49.2192 49.9426 50.1193 50.3239 51.0582 51.1254 51.5167 51.8665 52.7054 52.9290 53.4859 53.8377 54.4612 56.3920 61.4370 64.5893 65.0877 65.9621 66.5165 67.9121 68.6839 69.1351 69.9113 70.9399 72.1665 72.3218 72.7636 73.5766 73.7733 74.1294 75.7325 77.6303 78.8130 83.2494 87.7117 89.1127 89.3617 270.6318 686.9097 689.9565 691.3260 692.9130 694.0301 695.1964 697.7602 890.0744 891.3359 898.8770 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.890486 0.487749 0.489312 0.456757 -0.846299 0.450197 -0.780686 0.506099 0.438443 0.454047 -0.864778 0.457767 -0.888205 0.489271 0.438171 -0.885788 0.447383 0.464170 -0.879786 0.469162 0.435612 0.743293 -0.423801 -0.406576 -0.361028 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8905 0.5123 0.5107 0.5432 8.8463 0.5498 8.7807 0.4939 0.5616 0.5460 8.8648 0.5422 8.8882 0.5107 0.5618 8.8858 0.5526 0.5358 8.8798 0.5308 0.5644 4.2567 9.4238 9.4066 9.3610 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8905 0.4877 0.4893 0.4568 -0.8463 0.4502 -0.7807 0.5061 0.4384 0.4540 -0.8648 0.4578 -0.8882 0.4893 0.4382 -0.8858 0.4474 0.4642 -0.8798 0.4692 0.4356 0.7433 -0.4238 -0.4066 -0.3610 1.6948 0.7913 0.7858 0.8091 1.7015 0.7967 1.8524 0.7678 0.8106 0.7758 1.7115 0.7945 1.6682 0.7793 0.7914 1.6882 0.8146 0.8098 1.6814 0.8027 0.7926 3.5924 0.9829 0.9990 1.0560 1.6948 0.7913 0.7858 0.8091 1.7015 0.7967 1.8524 0.7678 0.8106 0.7758 1.7115 0.7945 1.6682 0.7793 0.7914 1.6882 0.8146 0.8098 1.6814 0.8027 0.7926 3.5924 0.9829 0.9990 1.0560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5570 0.5174 0.5467 0.2342 0.2674 0.6940 0.1131 0.7540 0.7553 0.1566 0.2135 0.7639 0.8038 0.7388 0.6384 0.7900 0.1493 0.1295 0.7157 0.6526 0.6481 0.7904 0.8038 0.9005 1.0187 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 12 19 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010594886 -857.902450711232 20.08237 -18.57989 1.50248 1.81025 -3.06021 -1.24996 -1.97619 1.58992 -0.38627 1.99225 5.06390 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7593,2.0101,1.0352;.9131,1.3245,1.7824;1.5149,1.8434,.3246;1.6669,-.4875,2.0878;.7811,.6457,-2.6079;-.0804,.8477,-2.2259;-1.339,1.2199,-.1252;-.1301,1.746,.5911;.8243,-.3168,-2.6007;-2.0483,1.8601,-.2206;1.1098,.0786,2.6545;.2352,-.3283,2.6154;.747,-2.1144,-1.2389;-.1517,-1.7677,-1.0624;.6344,-3.0412,-1.4588;2.4846,1.4005,-.6555;2.7839,.5391,-.3218;1.9641,1.1952,-1.4686;2.5062,-1.1956,.5833;1.8641,-1.6158,-.034;3.2333,-1.8113,.6916;-1.8928,-.132,.1191;-1.6022,-.9409,-1.0237;-1.231,-.7195,1.2063;-3.248,-.072,.321; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 824.3426286523 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 1.935e-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 0.007 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7593,2.0101,1.0352;.9131,1.3245,1.7824;1.5149,1.8434,.3246;1.6669,-.4875,2.0878;.7811,.6457,-2.6079;-.0804,.8477,-2.2259;-1.339,1.2199,-.1252;-.1301,1.746,.5911;.8243,-.3168,-2.6007;-2.0483,1.8601,-.2206;1.1098,.0786,2.6545;.2352,-.3283,2.6154;.747,-2.1144,-1.2389;-.1517,-1.7677,-1.0624;.6344,-3.0412,-1.4588;2.4846,1.4005,-.6555;2.7839,.5391,-.3218;1.9641,1.1952,-1.4686;2.5062,-1.1956,.5833;1.8641,-1.6158,-.034;3.2333,-1.8113,.6916;-1.8928,-.132,.1191;-1.6022,-.9409,-1.0237;-1.231,-.7195,1.2063;-3.248,-.072,.321; -857.98490457 824.34262865 -1682.32753322 -2831.77999162 1149.45245840 -1710.75669080 852.77178623 2.00611315 50.999968735768 50.999968735768 101.999937471535 -54.235490694891 -4.637905136432 -58.873395831323 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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46.4240 46.6346 46.7224 47.1833 47.3873 47.5090 47.7225 47.7740 47.8078 47.9282 48.0448 48.2358 48.3013 48.3516 48.4469 48.8634 49.0953 49.2311 49.9335 50.1273 50.3302 51.0622 51.1273 51.5208 51.8697 52.7005 52.9267 53.4859 53.8401 54.4590 56.4033 61.4615 64.6032 65.1042 65.9616 66.5321 67.9131 68.6748 69.1453 69.9097 70.9499 72.1551 72.3287 72.7786 73.5800 73.7450 74.1407 75.7204 77.6219 78.8152 83.2608 87.7236 89.1208 89.3739 270.6587 686.9067 689.9576 691.3343 692.9080 694.0301 695.2024 697.7545 890.0890 891.3362 898.8817 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.890342 0.487701 0.489330 0.456806 -0.846390 0.450216 -0.780334 0.506004 0.438748 0.453982 -0.865029 0.457752 -0.887897 0.489057 0.438192 -0.885926 0.447342 0.464304 -0.879662 0.469014 0.435692 0.742495 -0.423527 -0.406368 -0.361161 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8903 0.5123 0.5107 0.5432 8.8464 0.5498 8.7803 0.4940 0.5613 0.5460 8.8650 0.5422 8.8879 0.5109 0.5618 8.8859 0.5527 0.5357 8.8797 0.5310 0.5643 4.2575 9.4235 9.4064 9.3612 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8903 0.4877 0.4893 0.4568 -0.8464 0.4502 -0.7803 0.5060 0.4387 0.4540 -0.8650 0.4578 -0.8879 0.4891 0.4382 -0.8859 0.4473 0.4643 -0.8797 0.4690 0.4357 0.7425 -0.4235 -0.4064 -0.3612 1.6951 0.7913 0.7857 0.8091 1.7015 0.7966 1.8527 0.7679 0.8104 0.7759 1.7112 0.7946 1.6688 0.7795 0.7913 1.6881 0.8147 0.8097 1.6816 0.8029 0.7925 3.5935 0.9832 0.9992 1.0558 1.6951 0.7913 0.7857 0.8091 1.7015 0.7966 1.8527 0.7679 0.8104 0.7759 1.7112 0.7946 1.6688 0.7795 0.7913 1.6881 0.8147 0.8097 1.6816 0.8029 0.7925 3.5935 0.9832 0.9992 1.0558 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5573 0.5173 0.5468 0.2340 0.2674 0.6940 0.1132 0.7543 0.7549 0.1566 0.2134 0.7640 0.8047 0.7387 0.6387 0.7900 0.1494 0.1294 0.7156 0.6524 0.6481 0.7903 0.8042 0.9006 1.0185 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 12 19 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010593985 -857.902463350134 20.07024 -18.57050 1.49975 1.80541 -3.05498 -1.24957 -1.97517 1.59060 -0.38457 1.98961 5.05720 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7583,2.0156,1.0375;.915,1.3296,1.7837;1.5122,1.847,.3252;1.6675,-.4852,2.0837;.7839,.6447,-2.609;-.0796,.843,-2.2298;-1.3408,1.2228,-.1206;-.1318,1.7498,.5958;.8294,-.3177,-2.6058;-2.0516,1.8618,-.213;1.1115,.0801,2.6524;.2366,-.3256,2.6125;.7488,-2.1199,-1.2431;-.1492,-1.7705,-1.0688;.6333,-3.0471,-1.4595;2.4809,1.3994,-.6524;2.7794,.5383,-.3169;1.9623,1.1922,-1.4664;2.5039,-1.1984,.5823;1.8627,-1.6196,-.0353;3.232,-1.813,.6909;-1.8913,-.1303,.1204;-1.5966,-.9375,-1.0221;-1.2307,-.7172,1.2085;-3.2474,-.0746,.3182; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 824.2688299029 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 1.939e-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 0.016 sec Total time needed 0.027 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 4 179.80200959999996 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46.1882 46.4264 46.6350 46.7284 47.1823 47.3891 47.5075 47.7214 47.7700 47.8034 47.9278 48.0420 48.2298 48.2985 48.3509 48.4497 48.8661 49.0859 49.2458 49.9203 50.1307 50.3206 51.0620 51.1304 51.5231 51.8714 52.6928 52.9292 53.4850 53.8439 54.4566 56.4031 61.4932 64.6024 65.1061 65.9641 66.5567 67.9232 68.6773 69.1667 69.9037 70.9634 72.1398 72.3182 72.8005 73.5820 73.7442 74.1583 75.7326 77.6042 78.8117 83.2632 87.7292 89.1241 89.3885 270.6833 686.9094 689.9379 691.3450 692.9033 694.0351 695.2018 697.7490 890.1039 891.3300 898.8789 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.890069 0.487495 0.489378 0.456819 -0.846078 0.450485 -0.779950 0.505948 0.438805 0.453963 -0.865416 0.457764 -0.887722 0.488610 0.438180 -0.886220 0.447360 0.464443 -0.879628 0.469120 0.435818 0.741699 -0.423220 -0.406114 -0.361471 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8901 0.5125 0.5106 0.5432 8.8461 0.5495 8.7799 0.4941 0.5612 0.5460 8.8654 0.5422 8.8877 0.5114 0.5618 8.8862 0.5526 0.5356 8.8796 0.5309 0.5642 4.2583 9.4232 9.4061 9.3615 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8901 0.4875 0.4894 0.4568 -0.8461 0.4505 -0.7799 0.5059 0.4388 0.4540 -0.8654 0.4578 -0.8877 0.4886 0.4382 -0.8862 0.4474 0.4644 -0.8796 0.4691 0.4358 0.7417 -0.4232 -0.4061 -0.3615 1.6956 0.7915 0.7855 0.8091 1.7020 0.7962 1.8529 0.7680 0.8101 0.7759 1.7108 0.7947 1.6687 0.7800 0.7913 1.6877 0.8147 0.8095 1.6818 0.8028 0.7924 3.5944 0.9835 0.9995 1.0553 1.6956 0.7915 0.7855 0.8091 1.7020 0.7962 1.8529 0.7680 0.8101 0.7759 1.7108 0.7947 1.6687 0.7800 0.7913 1.6877 0.8147 0.8095 1.6818 0.8028 0.7924 3.5944 0.9835 0.9995 1.0553 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5577 0.5172 0.5470 0.2338 0.2674 0.6938 0.1133 0.7544 0.7552 0.1567 0.2134 0.7640 0.8058 0.7384 0.6394 0.7900 0.1494 0.1293 0.7154 0.6521 0.6480 0.7902 0.8044 0.9008 1.0180 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 12 19 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010588400 -857.902477265353 20.05335 -18.55445 1.49890 1.79393 -3.04381 -1.24988 -1.98336 1.59117 -0.39219 1.99065 5.05984 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7574,2.0207,1.0398;.9124,1.334,1.7854;1.5121,1.8491,.3285;1.6674,-.484,2.0798;.7875,.6425,-2.6111;-.0773,.8383,-2.2336;-1.3429,1.2259,-.1157;-.1324,1.7556,.597;.8349,-.3198,-2.6113;-2.0552,1.8638,-.2052;1.1134,.0818,2.65;.2378,-.323,2.611;.7501,-2.125,-1.2468;-.1462,-1.7721,-1.0705;.631,-3.0525,-1.4603;2.4778,1.3982,-.6495;2.775,.5363,-.3148;1.9587,1.1924,-1.4637;2.502,-1.2005,.5803;1.8625,-1.623,-.0381;3.2309,-1.8139,.6902;-1.8897,-.1291,.1218;-1.5908,-.9337,-1.0217;-1.2309,-.7169,1.2107;-3.2468,-.0773,.3161; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 824.1372761156 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 1.944e-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 0.007 sec Total time needed 0.017 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 4 179.80200959999996 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46.4268 46.6338 46.7356 47.1831 47.3925 47.5063 47.7203 47.7681 47.7999 47.9319 48.0413 48.2273 48.2950 48.3524 48.4474 48.8668 49.0760 49.2444 49.9074 50.1333 50.3080 51.0549 51.1273 51.5192 51.8647 52.6837 52.9336 53.4861 53.8500 54.4545 56.3959 61.5029 64.5919 65.0943 65.9558 66.5707 67.9287 68.6838 69.1646 69.8940 70.9617 72.1181 72.3166 72.8095 73.5896 73.7483 74.1718 75.7225 77.6068 78.8100 83.2575 87.7207 89.1178 89.3844 270.6833 686.9096 689.9219 691.3552 692.9013 694.0400 695.2080 697.7424 890.0997 891.3214 898.8636 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.889805 0.487438 0.489446 0.456837 -0.845801 0.450624 -0.779761 0.505682 0.438962 0.453963 -0.865683 0.457724 -0.887662 0.488385 0.438206 -0.886538 0.447488 0.464500 -0.879604 0.469169 0.435922 0.741749 -0.423377 -0.406067 -0.361797 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 O H H H O H O H H H O H O H H O H H O H H B 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-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5581 0.5170 0.5473 0.2335 0.2674 0.6937 0.1134 0.7546 0.7554 0.1569 0.2134 0.7640 0.8066 0.7383 0.6398 0.7900 0.1496 0.1292 0.7150 0.6519 0.6479 0.7901 0.8040 0.9009 1.0175 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 12 19 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010582666 -857.902482613903 20.03458 -18.53906 1.49552 1.78859 -3.03647 -1.24789 -1.98778 1.59338 -0.39441 1.98730 5.05132 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7575,2.0218,1.0401;.9147,1.335,1.7851;1.5105,1.8503,.3268;1.6667,-.4835,2.0797;.7886,.6418,-2.6115;-.0771,.8368,-2.2355;-1.3434,1.2269,-.1138;-.1331,1.7561,.5995;.8367,-.3205,-2.613;-2.056,1.8646,-.2019;1.1122,.0821,2.6497;.2368,-.3232,2.6102;.7499,-2.126,-1.2472;-.1456,-1.772,-1.0692;.6299,-3.0537,-1.4597;2.4773,1.3978,-.6489;2.7741,.5359,-.3137;1.9593,1.1922,-1.4637;2.5015,-1.2005,.5792;1.8629,-1.6239,-.0395;3.2308,-1.8132,.6898;-1.8895,-.1289,.1219;-1.5887,-.932,-1.0226;-1.2309,-.7179,1.2104;-3.2467,-.0783,.3158; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 824.1199355269 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 1.945e-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 0.007 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 4 179.80200959999996 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O H H B F F F 8.8898 0.5126 0.5105 0.5432 8.8458 0.5493 8.7798 0.4943 0.5610 0.5461 8.8657 0.5422 8.8877 0.5116 0.5618 8.8867 0.5524 0.5354 8.8796 0.5308 0.5641 4.2579 9.4237 9.4062 9.3618 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8898 0.4874 0.4895 0.4568 -0.8458 0.4507 -0.7798 0.5057 0.4390 0.4539 -0.8657 0.4578 -0.8877 0.4884 0.4382 -0.8867 0.4476 0.4646 -0.8796 0.4692 0.4359 0.7421 -0.4237 -0.4062 -0.3618 1.6962 0.7916 0.7853 0.8091 1.7023 0.7958 1.8528 0.7683 0.8098 0.7759 1.7104 0.7947 1.6686 0.7801 0.7913 1.6872 0.8147 0.8094 1.6819 0.8028 0.7923 3.5938 0.9829 0.9996 1.0548 1.6962 0.7916 0.7853 0.8091 1.7023 0.7958 1.8528 0.7683 0.8098 0.7759 1.7104 0.7947 1.6686 0.7801 0.7913 1.6872 0.8147 0.8094 1.6819 0.8028 0.7923 3.5938 0.9829 0.9996 1.0548 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5583 0.5170 0.5473 0.2334 0.2675 0.6939 0.1132 0.7547 0.7555 0.1568 0.2134 0.7640 0.8068 0.7382 0.6398 0.7900 0.1498 0.1291 0.7148 0.6520 0.6478 0.7901 0.8035 0.9006 1.0175 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 12 19 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010581463 -857.902481029852 20.03080 -18.53565 1.49515 1.78826 -3.03552 -1.24726 -1.98530 1.59114 -0.39416 1.98658 5.04948 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7581,2.0217,1.0401;.9144,1.3349,1.7853;1.5113,1.8497,.3271;1.6656,-.4835,2.0798;.7887,.6417,-2.612;-.0775,.8358,-2.237;-1.3436,1.2273,-.1123;-.1326,1.7564,.5995;.8375,-.3205,-2.6137;-2.0563,1.865,-.1994;1.1113,.0819,2.6501;.2357,-.3229,2.6099;.7496,-2.1264,-1.2456;-.1459,-1.7717,-1.0695;.6296,-3.054,-1.4583;2.4773,1.3978,-.6493;2.7741,.5362,-.3132;1.9602,1.1913,-1.4644;2.5022,-1.1996,.5782;1.8627,-1.6235,-.0394;3.2313,-1.8124,.689;-1.8896,-.1288,.1219;-1.5879,-.9307,-1.0237;-1.231,-.7192,1.2096;-3.2468,-.079,.3157; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 824.1148185257 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 1.945e-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 0.006 sec Total time needed 0.017 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7581,2.0217,1.0401;.9144,1.3349,1.7853;1.5113,1.8497,.3271;1.6656,-.4835,2.0798;.7887,.6417,-2.612;-.0775,.8358,-2.237;-1.3436,1.2273,-.1123;-.1326,1.7564,.5995;.8375,-.3205,-2.6137;-2.0563,1.865,-.1994;1.1113,.0819,2.6501;.2357,-.3229,2.6099;.7496,-2.1264,-1.2456;-.1459,-1.7717,-1.0695;.6296,-3.054,-1.4583;2.4773,1.3978,-.6493;2.7741,.5362,-.3132;1.9602,1.1913,-1.4644;2.5022,-1.1996,.5782;1.8627,-1.6235,-.0394;3.2313,-1.8124,.689;-1.8896,-.1288,.1219;-1.5879,-.9307,-1.0237;-1.231,-.7192,1.2096;-3.2468,-.079,.3157; -857.98483674 824.11481853 -1682.09965527 -2831.33496412 1149.23530885 -1710.75630096 852.77146421 2.00611345 50.999983819954 50.999983819954 101.999967639908 -54.235487360329 -4.637858617524 -58.873345977852 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 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46.1735 46.4291 46.6343 46.7376 47.1868 47.3941 47.5073 47.7210 47.7711 47.8016 47.9318 48.0410 48.2266 48.2954 48.3518 48.4470 48.8721 49.0740 49.2357 49.9021 50.1348 50.3002 51.0461 51.1315 51.5198 51.8659 52.6866 52.9362 53.4869 53.8503 54.4476 56.3949 61.4939 64.5917 65.0893 65.9423 66.5546 67.9385 68.6937 69.1648 69.8992 70.9553 72.1237 72.3178 72.8046 73.5849 73.7561 74.1755 75.7425 77.6131 78.8189 83.2457 87.7040 89.1222 89.3717 270.6685 686.9144 689.9163 691.3524 692.9077 694.0355 695.2131 697.7472 890.0871 891.3179 898.8534 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.889783 0.487365 0.489480 0.456737 -0.845777 0.450754 -0.779753 0.505669 0.438975 0.453908 -0.865640 0.457789 -0.887752 0.488453 0.438174 -0.886725 0.447582 0.464619 -0.879677 0.469191 0.435891 0.742272 -0.423850 -0.406177 -0.361723 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8898 0.5126 0.5105 0.5433 8.8458 0.5492 8.7798 0.4943 0.5610 0.5461 8.8656 0.5422 8.8878 0.5115 0.5618 8.8867 0.5524 0.5354 8.8797 0.5308 0.5641 4.2577 9.4238 9.4062 9.3617 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8898 0.4874 0.4895 0.4567 -0.8458 0.4508 -0.7798 0.5057 0.4390 0.4539 -0.8656 0.4578 -0.8878 0.4885 0.4382 -0.8867 0.4476 0.4646 -0.8797 0.4692 0.4359 0.7423 -0.4238 -0.4062 -0.3617 1.6962 0.7916 0.7853 0.8092 1.7023 0.7957 1.8528 0.7683 0.8098 0.7759 1.7104 0.7947 1.6685 0.7801 0.7914 1.6871 0.8147 0.8094 1.6819 0.8027 0.7924 3.5936 0.9827 0.9996 1.0550 1.6962 0.7916 0.7853 0.8092 1.7023 0.7957 1.8528 0.7683 0.8098 0.7759 1.7104 0.7947 1.6685 0.7801 0.7914 1.6871 0.8147 0.8094 1.6819 0.8027 0.7924 3.5936 0.9827 0.9996 1.0550 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5583 0.5169 0.5473 0.2334 0.2675 0.6941 0.1131 0.7547 0.7556 0.1567 0.2135 0.7640 0.8069 0.7382 0.6397 0.7900 0.1498 0.1292 0.7146 0.6520 0.6477 0.7901 0.8031 0.9006 1.0176 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 12 19 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010580897 -857.902485619853 20.02928 -18.53575 1.49354 1.78913 -3.03602 -1.24689 -1.98202 1.58773 -0.39429 1.98516 5.04587 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7581,2.0217,1.0401;.9144,1.3349,1.7853;1.5113,1.8497,.3271;1.6656,-.4835,2.0798;.7887,.6417,-2.612;-.0775,.8358,-2.237;-1.3436,1.2273,-.1123;-.1326,1.7564,.5995;.8375,-.3205,-2.6137;-2.0563,1.865,-.1994;1.1113,.0819,2.6501;.2357,-.3229,2.6099;.7496,-2.1264,-1.2456;-.1459,-1.7717,-1.0695;.6296,-3.054,-1.4583;2.4773,1.3978,-.6493;2.7741,.5362,-.3132;1.9602,1.1913,-1.4644;2.5022,-1.1996,.5782;1.8627,-1.6235,-.0394;3.2313,-1.8124,.689;-1.8896,-.1288,.1219;-1.5879,-.9307,-1.0237;-1.231,-.7192,1.2096;-3.2468,-.079,.3157; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 824.1148185257 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 1.945e-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 0.014 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7581,2.0217,1.0401;.9144,1.3349,1.7853;1.5113,1.8497,.3271;1.6656,-.4835,2.0798;.7887,.6417,-2.612;-.0775,.8358,-2.237;-1.3436,1.2273,-.1123;-.1326,1.7564,.5995;.8375,-.3205,-2.6137;-2.0563,1.865,-.1994;1.1113,.0819,2.6501;.2357,-.3229,2.6099;.7496,-2.1264,-1.2456;-.1459,-1.7717,-1.0695;.6296,-3.054,-1.4583;2.4773,1.3978,-.6493;2.7741,.5362,-.3132;1.9602,1.1913,-1.4644;2.5022,-1.1996,.5782;1.8627,-1.6235,-.0394;3.2313,-1.8124,.689;-1.8896,-.1288,.1219;-1.5879,-.9307,-1.0237;-1.231,-.7192,1.2096;-3.2468,-.079,.3157; -857.98482375 824.11481853 -1682.09964228 -2831.33482643 1149.23518415 -1710.75605187 852.77122812 2.00611371 50.999983818916 50.999983818916 101.999967637832 -54.235514028374 -4.637858974920 -58.873373003294 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 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