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:.9451,.7523,1.7971;1.4755,-.1412,1.8221;1.326,1.385,1.0452;2.1594,-1.7988,.8793;1.4945,.1414,-2.0357;.531,.0822,-1.8945;-1.458,.4844,.9196;-.0195,.5792,1.544;1.6313,.2129,-2.9826;-2.168,.4213,1.564;2.249,-1.375,1.7793;1.988,-2.0352,2.425;-.9218,3.0347,-.4453;-1.3047,2.301,.059;-1.2578,2.907,-1.3351;1.6487,2.2084,-.0884;1.8056,1.6119,-.8407;.8018,2.6693,-.2911;1.8145,-2.3364,-.6176;1.9194,-1.5715,-1.2056;.8589,-2.4615,-.5694;-1.642,-.5183,-.1578;-1.086,.0535,-1.3383;-.9185,-1.6813,.1427;-2.9725,-.7935,-.3444; 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 824.3979859495 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 2.003e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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:.9451,.7523,1.7971;1.4755,-.1412,1.8221;1.326,1.385,1.0452;2.1594,-1.7988,.8793;1.4945,.1414,-2.0357;.531,.0822,-1.8945;-1.458,.4844,.9196;-.0195,.5792,1.544;1.6313,.2129,-2.9826;-2.168,.4213,1.564;2.249,-1.375,1.7793;1.988,-2.0352,2.425;-.9218,3.0347,-.4453;-1.3047,2.301,.059;-1.2578,2.907,-1.3351;1.6487,2.2084,-.0884;1.8056,1.6119,-.8407;.8018,2.6693,-.2911;1.8145,-2.3364,-.6176;1.9194,-1.5715,-1.2056;.8589,-2.4615,-.5694;-1.642,-.5183,-.1578;-1.086,.0535,-1.3383;-.9185,-1.6813,.1427;-2.9725,-.7935,-.3444; -857.98466384 824.39798595 -1682.38264979 -2831.85909758 1149.47644780 -1710.77424615 852.78958231 2.00609187 51.000101807241 51.000101807241 102.000203614483 -54.237949687296 -4.638447171360 -58.876396858656 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 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-530.8182 -530.7374 -530.6628 -192.0482 -35.5544 -34.3477 -34.0982 -32.3550 -31.3938 -31.1355 -30.8878 -30.6199 -30.4892 -30.3274 -17.9458 -17.7598 -17.5296 -17.2201 -16.9523 -16.7442 -16.4995 -16.4029 -15.8389 -15.2581 -15.0510 -14.0467 -13.6008 -13.3662 -13.0822 -12.9833 -12.8410 -12.7088 -12.5126 -12.2788 -12.0064 -11.9393 -11.3662 -11.1972 -11.1288 -10.9366 -10.7437 -10.5064 -10.4131 -10.4086 2.1564 3.1821 3.2968 3.9595 4.6781 5.1694 6.3000 6.5233 6.7019 6.8360 7.6608 8.1925 8.3468 8.6348 8.9370 9.3394 10.0151 10.7006 11.9569 12.9020 14.0868 15.1220 20.2275 21.1794 22.0398 22.5172 23.0523 23.1651 23.7094 24.0530 24.1008 24.6905 25.1619 25.4464 26.0413 26.2782 26.5802 26.7446 27.4117 27.5557 27.7149 28.1148 28.4697 29.4634 29.6601 29.9888 30.6666 30.6731 31.1275 31.7038 31.8728 32.1029 32.2768 32.6556 32.8761 33.3771 33.5716 34.0389 34.2559 34.7285 35.2784 35.7915 35.9665 36.2240 36.5088 36.9131 37.3348 37.5196 38.1637 38.8972 39.3262 40.4454 40.9742 41.8356 45.3017 45.7609 45.9333 46.3557 46.7661 46.9494 47.1363 47.4216 47.5894 47.6836 47.7104 47.7723 47.8569 48.0937 48.2553 48.3655 48.4488 48.7218 48.9063 49.0611 49.5392 49.7567 50.1631 50.5446 50.8726 51.0593 51.4463 52.4161 52.6984 53.1353 53.4286 53.5988 54.6967 56.7119 61.3726 65.6147 65.8819 66.2267 66.3007 68.2439 68.7232 69.0229 69.2702 70.5519 72.0189 72.3612 72.9622 73.3189 74.0472 75.1196 75.2295 77.9574 78.9986 83.1795 87.6725 89.0105 89.2822 270.4788 688.1700 688.9142 691.3275 692.9890 694.3719 695.2304 697.8740 890.0423 891.3904 899.1341 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 -0.901486 0.499192 0.494137 0.473340 -0.873442 0.471689 -0.778345 0.503594 0.439558 0.453639 -0.874025 0.438420 -0.847678 0.458878 0.430119 -0.886380 0.454281 0.461415 -0.867194 0.449110 0.450869 0.731949 -0.422476 -0.400171 -0.358993 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 8.9015 0.5008 0.5059 0.5267 8.8734 0.5283 8.7783 0.4964 0.5604 0.5464 8.8740 0.5616 8.8477 0.5411 0.5699 8.8864 0.5457 0.5386 8.8672 0.5509 0.5491 4.2681 9.4225 9.4002 9.3590 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 -0.9015 0.4992 0.4941 0.4733 -0.8734 0.4717 -0.7783 0.5036 0.4396 0.4536 -0.8740 0.4384 -0.8477 0.4589 0.4301 -0.8864 0.4543 0.4614 -0.8672 0.4491 0.4509 0.7319 -0.4225 -0.4002 -0.3590 1.6753 0.7773 0.7789 0.8028 1.6885 0.7945 1.8666 0.7737 0.7898 0.7753 1.6817 0.7901 1.6954 0.8000 0.7987 1.6898 0.8102 0.8119 1.6930 0.8124 0.8017 3.6085 0.9823 1.0096 1.0571 1.6753 0.7773 0.7789 0.8028 1.6885 0.7945 1.8666 0.7737 0.7898 0.7753 1.6817 0.7901 1.6954 0.8000 0.7987 1.6898 0.8102 0.8119 1.6930 0.8124 0.8017 3.6085 0.9823 1.0096 1.0571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5233 0.5086 0.5678 0.2492 0.2714 0.6079 0.1932 0.6640 0.7881 0.1038 0.1189 0.1969 0.7651 0.7818 0.7877 0.7133 0.7946 0.1501 0.7041 0.6604 0.7158 0.7410 0.8140 0.9117 1.0223 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 22 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010516793 -857.902923196953 15.58947 -15.14741 0.44207 6.62524 -6.47076 0.15449 2.26183 -2.53866 -0.27683 0.54399 1.38271 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:.945,.7528,1.7968;1.4754,-.1407,1.8223;1.3261,1.3849,1.0446;2.1594,-1.7988,.8794;1.4946,.1408,-2.0352;.5309,.084,-1.8943;-1.4579,.484,.9201;-.0195,.5793,1.5436;1.6317,.2124,-2.982;-2.1677,.4202,1.5648;2.2482,-1.3752,1.7794;1.9872,-2.0355,2.425;-.922,3.0353,-.4453;-1.3047,2.3018,.0593;-1.2576,2.9067,-1.3351;1.6485,2.2089,-.0889;1.8059,1.6125,-.8411;.8016,2.6695,-.2917;1.8141,-2.3367,-.6176;1.9198,-1.5723,-1.2061;.8585,-2.4615,-.5701;-1.6418,-.5185,-.1575;-1.0855,.0533,-1.3378;-.9184,-1.6816,.1429;-2.9722,-.7938,-.3444; 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 824.4113244763 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 2.002e-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 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:.945,.7528,1.7968;1.4754,-.1407,1.8223;1.3261,1.3849,1.0446;2.1594,-1.7988,.8794;1.4946,.1408,-2.0352;.5309,.084,-1.8943;-1.4579,.484,.9201;-.0195,.5793,1.5436;1.6317,.2124,-2.982;-2.1677,.4202,1.5648;2.2482,-1.3752,1.7794;1.9872,-2.0355,2.425;-.922,3.0353,-.4453;-1.3047,2.3018,.0593;-1.2576,2.9067,-1.3351;1.6485,2.2089,-.0889;1.8059,1.6125,-.8411;.8016,2.6695,-.2917;1.8141,-2.3367,-.6176;1.9198,-1.5723,-1.2061;.8585,-2.4615,-.5701;-1.6418,-.5185,-.1575;-1.0855,.0533,-1.3378;-.9184,-1.6816,.1429;-2.9722,-.7938,-.3444; -857.98466832 824.41132448 -1682.39599280 -2831.88695236 1149.49095956 -1710.77527497 852.79060664 2.00609066 51.000102397676 51.000102397676 102.000204795351 -54.238027496222 -4.638453711083 -58.876481207306 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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45.7647 45.9363 46.3567 46.7668 46.9485 47.1375 47.4222 47.5906 47.6840 47.7111 47.7731 47.8567 48.0941 48.2562 48.3634 48.4515 48.7210 48.9086 49.0635 49.5396 49.7572 50.1614 50.5423 50.8735 51.0591 51.4458 52.4139 52.6982 53.1338 53.4289 53.6017 54.6965 56.7139 61.3745 65.6138 65.8811 66.2271 66.3040 68.2430 68.7229 69.0234 69.2695 70.5520 72.0219 72.3588 72.9656 73.3180 74.0483 75.1237 75.2346 77.9644 78.9965 83.1802 87.6725 89.0132 89.2854 270.4819 688.1694 688.9124 691.3284 692.9861 694.3717 695.2267 697.8750 890.0445 891.3928 899.1361 -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 -0.901483 0.499216 0.494133 0.473373 -0.873420 0.471662 -0.778341 0.503611 0.439521 0.453638 -0.874091 0.438429 -0.847610 0.458863 0.430120 -0.886346 0.454244 0.461397 -0.867263 0.449129 0.450891 0.731866 -0.422457 -0.400145 -0.358937 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 8.9015 0.5008 0.5059 0.5266 8.8734 0.5283 8.7783 0.4964 0.5605 0.5464 8.8741 0.5616 8.8476 0.5411 0.5699 8.8863 0.5458 0.5386 8.8673 0.5509 0.5491 4.2681 9.4225 9.4001 9.3589 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 -0.9015 0.4992 0.4941 0.4734 -0.8734 0.4717 -0.7783 0.5036 0.4395 0.4536 -0.8741 0.4384 -0.8476 0.4589 0.4301 -0.8863 0.4542 0.4614 -0.8673 0.4491 0.4509 0.7319 -0.4225 -0.4001 -0.3589 1.6753 0.7773 0.7789 0.8028 1.6885 0.7946 1.8666 0.7737 0.7899 0.7753 1.6816 0.7901 1.6955 0.8000 0.7987 1.6898 0.8103 0.8119 1.6930 0.8124 0.8017 3.6086 0.9823 1.0096 1.0572 1.6753 0.7773 0.7789 0.8028 1.6885 0.7946 1.8666 0.7737 0.7899 0.7753 1.6816 0.7901 1.6955 0.8000 0.7987 1.6898 0.8103 0.8119 1.6930 0.8124 0.8017 3.6086 0.9823 1.0096 1.0572 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5234 0.5086 0.5677 0.2491 0.2714 0.6079 0.1932 0.6640 0.7881 0.1038 0.1189 0.1970 0.7651 0.7818 0.7877 0.7134 0.7946 0.1501 0.7041 0.6604 0.7158 0.7410 0.8140 0.9117 1.0224 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 22 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010516714 -857.902933041966 15.58852 -15.14531 0.44321 6.62778 -6.47191 0.15587 2.25897 -2.53731 -0.27833 0.54608 1.38803 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:.945,.753,1.7965;1.475,-.1406,1.8218;1.326,1.3852,1.0444;2.1586,-1.7995,.8794;1.495,.1416,-2.0349;.5315,.0823,-1.8936;-1.4578,.4836,.9205;-.0197,.5797,1.5434;1.6314,.2123,-2.982;-2.1673,.4193,1.5653;2.2476,-1.3754,1.7791;1.9869,-2.0354,2.4251;-.9219,3.0356,-.4454;-1.305,2.3024,.0593;-1.2579,2.9071,-1.3351;1.6486,2.2094,-.0891;1.8061,1.613,-.8413;.8018,2.67,-.2919;1.8142,-2.3369,-.6181;1.9195,-1.572,-1.206;.8587,-2.4619,-.5704;-1.6416,-.5187,-.1573;-1.0847,.0532,-1.3374;-.9184,-1.682,.1431;-2.9718,-.7938,-.3446; 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 824.4152302493 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 2.002e-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 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:.945,.753,1.7965;1.475,-.1406,1.8218;1.326,1.3852,1.0444;2.1586,-1.7995,.8794;1.495,.1416,-2.0349;.5315,.0823,-1.8936;-1.4578,.4836,.9205;-.0197,.5797,1.5434;1.6314,.2123,-2.982;-2.1673,.4193,1.5653;2.2476,-1.3754,1.7791;1.9869,-2.0354,2.4251;-.9219,3.0356,-.4454;-1.305,2.3024,.0593;-1.2579,2.9071,-1.3351;1.6486,2.2094,-.0891;1.8061,1.613,-.8413;.8018,2.67,-.2919;1.8142,-2.3369,-.6181;1.9195,-1.572,-1.206;.8587,-2.4619,-.5704;-1.6416,-.5187,-.1573;-1.0847,.0532,-1.3374;-.9184,-1.682,.1431;-2.9718,-.7938,-.3446; -857.98464791 824.41523025 -1682.39987816 -2831.89426262 1149.49438446 -1710.77573300 852.79108509 2.00609008 51.000101367372 51.000101367372 102.000202734744 -54.238131242212 -4.638456575104 -58.876587817316 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 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46.3561 46.7672 46.9490 47.1376 47.4227 47.5910 47.6853 47.7127 47.7736 47.8580 48.0937 48.2561 48.3646 48.4505 48.7222 48.9077 49.0634 49.5406 49.7577 50.1606 50.5406 50.8736 51.0589 51.4447 52.4149 52.6975 53.1346 53.4291 53.6009 54.6955 56.7150 61.3738 65.6112 65.8810 66.2281 66.3056 68.2463 68.7270 69.0232 69.2709 70.5522 72.0252 72.3584 72.9640 73.3208 74.0513 75.1277 75.2335 77.9681 78.9948 83.1801 87.6728 89.0135 89.2874 270.4819 688.1696 688.9126 691.3285 692.9841 694.3750 695.2272 697.8760 890.0454 891.3942 899.1375 -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 -0.901491 0.499225 0.494125 0.473373 -0.873427 0.471655 -0.778329 0.503624 0.439519 0.453636 -0.874097 0.438413 -0.847549 0.458832 0.430140 -0.886383 0.454276 0.461396 -0.867221 0.449090 0.450868 0.731763 -0.422434 -0.400153 -0.358851 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 8.9015 0.5008 0.5059 0.5266 8.8734 0.5283 8.7783 0.4964 0.5605 0.5464 8.8741 0.5616 8.8475 0.5412 0.5699 8.8864 0.5457 0.5386 8.8672 0.5509 0.5491 4.2682 9.4224 9.4002 9.3589 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 -0.9015 0.4992 0.4941 0.4734 -0.8734 0.4717 -0.7783 0.5036 0.4395 0.4536 -0.8741 0.4384 -0.8475 0.4588 0.4301 -0.8864 0.4543 0.4614 -0.8672 0.4491 0.4509 0.7318 -0.4224 -0.4002 -0.3589 1.6753 0.7773 0.7789 0.8028 1.6885 0.7946 1.8666 0.7736 0.7899 0.7753 1.6816 0.7901 1.6956 0.8000 0.7987 1.6897 0.8102 0.8119 1.6930 0.8124 0.8017 3.6087 0.9823 1.0096 1.0573 1.6753 0.7773 0.7789 0.8028 1.6885 0.7946 1.8666 0.7736 0.7899 0.7753 1.6816 0.7901 1.6956 0.8000 0.7987 1.6897 0.8102 0.8119 1.6930 0.8124 0.8017 3.6087 0.9823 1.0096 1.0573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5235 0.5087 0.5675 0.2490 0.2714 0.6080 0.1931 0.6640 0.7881 0.1038 0.1189 0.1971 0.7651 0.7818 0.7877 0.7136 0.7946 0.1500 0.7041 0.6605 0.7158 0.7410 0.8140 0.9117 1.0225 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 22 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010516528 -857.902920218985 15.58495 -15.14423 0.44072 6.62774 -6.47333 0.15440 2.25835 -2.53570 -0.27735 0.54314 1.38055 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:.9449,.7531,1.7964;1.4749,-.1405,1.8213;1.3258,1.386,1.0448;2.1583,-1.7992,.8792;1.4952,.1408,-2.035;.5316,.0828,-1.8936;-1.4576,.4835,.9206;-.0199,.5798,1.5433;1.6316,.2131,-2.9819;-2.167,.4191,1.5655;2.2475,-1.3755,1.779;1.9861,-2.0355,2.4248;-.9219,3.0358,-.4455;-1.3051,2.3025,.059;-1.258,2.9075,-1.3352;1.6489,2.2094,-.0892;1.8055,1.6126,-.8414;.8021,2.6703,-.2915;1.8143,-2.3375,-.6183;1.9194,-1.5724,-1.2059;.8588,-2.4622,-.5699;-1.6413,-.5189,-.1572;-1.0847,.0533,-1.3371;-.9181,-1.6822,.1432;-2.9716,-.794,-.3443; 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 824.4048014983 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 2.002e-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 0.026 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 4 179.80200959999996 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:.9449,.7531,1.7964;1.4749,-.1405,1.8213;1.3258,1.386,1.0448;2.1583,-1.7992,.8792;1.4952,.1408,-2.035;.5316,.0828,-1.8936;-1.4576,.4835,.9206;-.0199,.5798,1.5433;1.6316,.2131,-2.9819;-2.167,.4191,1.5655;2.2475,-1.3755,1.779;1.9861,-2.0355,2.4248;-.9219,3.0358,-.4455;-1.3051,2.3025,.059;-1.258,2.9075,-1.3352;1.6489,2.2094,-.0892;1.8055,1.6126,-.8414;.8021,2.6703,-.2915;1.8143,-2.3375,-.6183;1.9194,-1.5724,-1.2059;.8588,-2.4622,-.5699;-1.6413,-.5189,-.1572;-1.0847,.0533,-1.3371;-.9181,-1.6822,.1432;-2.9716,-.794,-.3443; -857.98464091 824.40480150 -1682.38944241 -2831.87116686 1149.48172445 -1710.77511658 852.79047567 2.00609079 51.000101366816 51.000101366816 102.000202733632 -54.238073649868 -4.638444378936 -58.876518028804 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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45.7622 45.9359 46.3534 46.7673 46.9496 47.1371 47.4224 47.5917 47.6849 47.7111 47.7733 47.8570 48.0926 48.2548 48.3622 48.4528 48.7186 48.9085 49.0621 49.5389 49.7571 50.1596 50.5405 50.8726 51.0571 51.4438 52.4162 52.6988 53.1343 53.4296 53.6009 54.6950 56.7134 61.3722 65.6103 65.8790 66.2307 66.3046 68.2412 68.7242 69.0227 69.2695 70.5513 72.0260 72.3566 72.9688 73.3225 74.0449 75.1269 75.2336 77.9666 78.9905 83.1785 87.6728 89.0113 89.2865 270.4813 688.1699 688.9119 691.3279 692.9845 694.3741 695.2288 697.8747 890.0431 891.3934 899.1366 -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 -0.901510 0.499217 0.494129 0.473315 -0.873403 0.471660 -0.778332 0.503633 0.439521 0.453645 -0.874076 0.438412 -0.847535 0.458805 0.430148 -0.886369 0.454259 0.461393 -0.867216 0.449098 0.450835 0.731808 -0.422455 -0.400147 -0.358835 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 8.9015 0.5008 0.5059 0.5267 8.8734 0.5283 8.7783 0.4964 0.5605 0.5464 8.8741 0.5616 8.8475 0.5412 0.5699 8.8864 0.5457 0.5386 8.8672 0.5509 0.5492 4.2682 9.4225 9.4001 9.3588 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 -0.9015 0.4992 0.4941 0.4733 -0.8734 0.4717 -0.7783 0.5036 0.4395 0.4536 -0.8741 0.4384 -0.8475 0.4588 0.4301 -0.8864 0.4543 0.4614 -0.8672 0.4491 0.4508 0.7318 -0.4225 -0.4001 -0.3588 1.6753 0.7773 0.7789 0.8029 1.6886 0.7945 1.8666 0.7736 0.7899 0.7753 1.6816 0.7901 1.6955 0.8000 0.7986 1.6898 0.8103 0.8119 1.6930 0.8124 0.8018 3.6086 0.9823 1.0096 1.0573 1.6753 0.7773 0.7789 0.8029 1.6886 0.7945 1.8666 0.7736 0.7899 0.7753 1.6816 0.7901 1.6955 0.8000 0.7986 1.6898 0.8103 0.8119 1.6930 0.8124 0.8018 3.6086 0.9823 1.0096 1.0573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5235 0.5087 0.5674 0.2490 0.2714 0.6080 0.1931 0.6640 0.7881 0.1038 0.1189 0.1972 0.7651 0.7818 0.7877 0.7136 0.7946 0.1500 0.7041 0.6605 0.7158 0.7410 0.8139 0.9117 1.0225 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 22 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010516589 -857.902913934610 15.58169 -15.14353 0.43816 6.63169 -6.47313 0.15856 2.25761 -2.53429 -0.27668 0.54192 1.37746 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:.9449,.7533,1.7962;1.4748,-.1403,1.8216;1.326,1.3856,1.0444;2.1582,-1.7991,.8792;1.4953,.1412,-2.0347;.5318,.083,-1.8934;-1.4575,.4833,.9209;-.0199,.5798,1.543;1.6319,.2122,-2.9817;-2.1668,.4188,1.566;2.2471,-1.3756,1.7791;1.9856,-2.0358,2.4247;-.9223,3.0361,-.4455;-1.3052,2.3029,.0592;-1.2581,2.9074,-1.3353;1.6487,2.2098,-.0893;1.8062,1.6132,-.8413;.8018,2.6703,-.292;1.8142,-2.3375,-.6183;1.9196,-1.5727,-1.2063;.8587,-2.4625,-.5706;-1.6412,-.519,-.157;-1.0844,.0534,-1.3368;-.918,-1.6823,.1434;-2.9715,-.794,-.3443; 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 824.4010753489 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 2.002e-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 0.011 sec Total time needed 0.022 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:.9449,.7533,1.7962;1.4748,-.1403,1.8216;1.326,1.3856,1.0444;2.1582,-1.7991,.8792;1.4953,.1412,-2.0347;.5318,.083,-1.8934;-1.4575,.4833,.9209;-.0199,.5798,1.543;1.6319,.2122,-2.9817;-2.1668,.4188,1.566;2.2471,-1.3756,1.7791;1.9856,-2.0358,2.4247;-.9223,3.0361,-.4455;-1.3052,2.3029,.0592;-1.2581,2.9074,-1.3353;1.6487,2.2098,-.0893;1.8062,1.6132,-.8413;.8018,2.6703,-.292;1.8142,-2.3375,-.6183;1.9196,-1.5727,-1.2063;.8587,-2.4625,-.5706;-1.6412,-.519,-.157;-1.0844,.0534,-1.3368;-.918,-1.6823,.1434;-2.9715,-.794,-.3443; -857.98463634 824.40107535 -1682.38571169 -2831.86486763 1149.47915593 -1710.77493136 852.79029502 2.00609099 51.000101649181 51.000101649181 102.000203298362 -54.238034895570 -4.638436964495 -58.876471860065 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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46.3555 46.7681 46.9487 47.1377 47.4232 47.5917 47.6851 47.7124 47.7742 47.8580 48.0938 48.2563 48.3628 48.4515 48.7205 48.9078 49.0614 49.5392 49.7583 50.1593 50.5402 50.8733 51.0567 51.4440 52.4150 52.6975 53.1346 53.4298 53.6009 54.6948 56.7140 61.3719 65.6092 65.8784 66.2263 66.3038 68.2425 68.7239 69.0214 69.2696 70.5514 72.0280 72.3563 72.9632 73.3202 74.0477 75.1270 75.2343 77.9721 78.9914 83.1781 87.6732 89.0106 89.2860 270.4803 688.1682 688.9099 691.3281 692.9821 694.3748 695.2276 697.8774 890.0435 891.3938 899.1371 -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 -0.901519 0.499209 0.494122 0.473313 -0.873416 0.471653 -0.778325 0.503651 0.439510 0.453649 -0.874084 0.438406 -0.847491 0.458784 0.430146 -0.886342 0.454251 0.461378 -0.867194 0.449083 0.450849 0.731817 -0.422460 -0.400147 -0.358841 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 8.9015 0.5008 0.5059 0.5267 8.8734 0.5283 8.7783 0.4963 0.5605 0.5464 8.8741 0.5616 8.8475 0.5412 0.5699 8.8863 0.5457 0.5386 8.8672 0.5509 0.5492 4.2682 9.4225 9.4001 9.3588 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 -0.9015 0.4992 0.4941 0.4733 -0.8734 0.4717 -0.7783 0.5037 0.4395 0.4536 -0.8741 0.4384 -0.8475 0.4588 0.4301 -0.8863 0.4543 0.4614 -0.8672 0.4491 0.4508 0.7318 -0.4225 -0.4001 -0.3588 1.6753 0.7773 0.7789 0.8029 1.6885 0.7946 1.8666 0.7736 0.7899 0.7753 1.6816 0.7901 1.6956 0.8000 0.7986 1.6898 0.8103 0.8119 1.6930 0.8124 0.8017 3.6086 0.9823 1.0096 1.0573 1.6753 0.7773 0.7789 0.8029 1.6885 0.7946 1.8666 0.7736 0.7899 0.7753 1.6816 0.7901 1.6956 0.8000 0.7986 1.6898 0.8103 0.8119 1.6930 0.8124 0.8017 3.6086 0.9823 1.0096 1.0573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5236 0.5087 0.5673 0.2490 0.2713 0.6081 0.1931 0.6640 0.7881 0.1038 0.1189 0.1973 0.7651 0.7818 0.7877 0.7137 0.7946 0.1499 0.7041 0.6606 0.7158 0.7410 0.8139 0.9117 1.0225 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 22 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010516322 -857.902917472682 15.58153 -15.14225 0.43928 6.62975 -6.47417 0.15558 2.25506 -2.53337 -0.27830 0.54279 1.37966 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:.9449,.7533,1.7962;1.4748,-.1403,1.8216;1.326,1.3856,1.0444;2.1582,-1.7991,.8792;1.4953,.1412,-2.0347;.5318,.083,-1.8934;-1.4575,.4833,.9209;-.0199,.5798,1.543;1.6319,.2122,-2.9817;-2.1668,.4188,1.566;2.2471,-1.3756,1.7791;1.9856,-2.0358,2.4247;-.9223,3.0361,-.4455;-1.3052,2.3029,.0592;-1.2581,2.9074,-1.3353;1.6487,2.2098,-.0893;1.8062,1.6132,-.8413;.8018,2.6703,-.292;1.8142,-2.3375,-.6183;1.9196,-1.5727,-1.2063;.8587,-2.4625,-.5706;-1.6412,-.519,-.157;-1.0844,.0534,-1.3368;-.918,-1.6823,.1434;-2.9715,-.794,-.3443; 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 824.4010753489 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 2.002e-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 0.019 sec Total time needed 0.030 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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