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:.1308,1.7907,1.7004;.6668,.9545,2.0227;.4736,2.0395,.7673;2.0976,-.4988,1.8565;2.3289,.0382,-1.5947;1.6358,-.6304,-1.851;-2.0378,.7482,1.0185;-.8249,1.4385,1.526;2.8944,.1641,-2.36;-2.7831,.5775,1.5968;1.2504,-.3442,2.3462;.6193,-.9748,1.9815;3.3908,-.7044,.8239;3.7638,-1.5851,.7685;3.1129,-.4576,-.0798;.7657,2.1942,-.7345;1.4038,1.5227,-1.0434;-.0725,1.928,-1.1346;.4311,-1.7055,-2.1423;-.2482,-1.2724,-2.6672;.0078,-1.7907,-1.2737;-1.9006,-.2483,-.0449;-.8377,-1.1547,.283;-3.0527,-.9676,-.2282;-1.5217,.4168,-1.2316; 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 818.3800575887 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 2.161e-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:.1308,1.7907,1.7004;.6668,.9545,2.0227;.4736,2.0395,.7673;2.0976,-.4988,1.8565;2.3289,.0382,-1.5947;1.6358,-.6304,-1.851;-2.0378,.7482,1.0185;-.8249,1.4385,1.526;2.8944,.1641,-2.36;-2.7831,.5775,1.5968;1.2504,-.3442,2.3462;.6193,-.9748,1.9815;3.3908,-.7044,.8239;3.7638,-1.5851,.7685;3.1129,-.4576,-.0798;.7657,2.1942,-.7345;1.4038,1.5227,-1.0434;-.0725,1.928,-1.1346;.4311,-1.7055,-2.1423;-.2482,-1.2724,-2.6672;.0078,-1.7907,-1.2737;-1.9006,-.2483,-.0449;-.8377,-1.1547,.283;-3.0527,-.9676,-.2282;-1.5217,.4168,-1.2316; -857.98353077 818.38005759 -1676.36358836 -2820.04651987 1143.68293151 -1710.77290773 852.78937696 2.00609078 51.000171779592 51.000171779592 102.000343559184 -54.239609678791 -4.638522583693 -58.878132262484 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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-530.9231 -530.8793 -530.8340 -530.3696 -191.8318 -35.3417 -34.0864 -33.9549 -32.3430 -31.4980 -31.0781 -30.9363 -30.7195 -30.5605 -30.0957 -17.6234 -17.4690 -17.3404 -17.3096 -16.9559 -16.7332 -16.6730 -16.6470 -15.7177 -15.0016 -14.8607 -14.0573 -13.9743 -13.3540 -13.0594 -12.9850 -12.8826 -12.5169 -12.4382 -12.1519 -11.8578 -11.7363 -11.2109 -11.1391 -10.9397 -10.7686 -10.7236 -10.7064 -10.6011 -10.1599 2.1374 3.4429 3.4770 4.0036 4.4533 4.5522 6.1892 6.4295 6.9166 7.5721 7.7915 8.1659 8.6526 8.8270 9.1684 9.5164 9.8935 10.2314 12.5609 12.9226 14.0816 15.3141 19.6724 21.3999 21.8271 22.5047 22.8682 23.1403 23.5474 23.8616 24.0354 25.1026 25.3935 25.7455 25.9598 26.0691 26.3772 26.5994 27.2082 27.6535 28.1432 28.2525 28.8937 29.6324 30.2497 30.3872 30.4594 31.0135 31.1678 31.3294 31.7032 32.0474 32.1650 32.3409 32.6214 33.1748 33.5569 33.8535 34.0278 34.3878 35.2266 35.4853 35.9258 36.5677 36.9455 37.1847 37.3762 37.6490 38.5601 39.3906 40.2332 40.6213 41.3853 41.8090 44.9887 46.0282 46.1996 46.4399 46.7156 47.1376 47.3396 47.3901 47.4893 47.6605 47.6928 47.8301 47.9186 47.9608 48.0558 48.1556 48.5704 48.7092 48.8162 49.0358 49.2331 49.3543 49.5650 50.4594 50.9416 51.1746 51.5339 51.8007 52.7061 52.8129 53.0053 53.9554 54.4227 57.4431 62.2542 64.7762 66.3533 66.4266 66.8173 67.6069 68.3333 68.8024 69.0189 70.8600 72.1466 72.6931 73.3445 73.5017 74.1522 75.2897 75.6283 77.3467 78.6325 83.2513 87.9137 89.0267 89.6491 270.7987 687.2020 689.3512 691.6861 694.0466 694.6073 694.9367 697.4759 889.6210 891.6162 899.2063 -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 -0.881752 0.494782 0.491345 0.472511 -0.884237 0.469859 -0.760427 0.504855 0.439160 0.453482 -0.881987 0.447314 -0.865608 0.427613 0.459193 -0.875489 0.459640 0.457011 -0.854169 0.446704 0.474141 0.718016 -0.435125 -0.361039 -0.415794 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 8.8818 0.5052 0.5087 0.5275 8.8842 0.5301 8.7604 0.4951 0.5608 0.5465 8.8820 0.5527 8.8656 0.5724 0.5408 8.8755 0.5404 0.5430 8.8542 0.5533 0.5259 4.2820 9.4351 9.3610 9.4158 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 -0.8818 0.4948 0.4913 0.4725 -0.8842 0.4699 -0.7604 0.5049 0.4392 0.4535 -0.8820 0.4473 -0.8656 0.4276 0.4592 -0.8755 0.4596 0.4570 -0.8542 0.4467 0.4741 0.7180 -0.4351 -0.3610 -0.4158 1.7116 0.7795 0.7856 0.8030 1.6868 0.8057 1.8706 0.7677 0.7892 0.7756 1.6851 0.7998 1.6699 0.7985 0.8083 1.6959 0.8085 0.7965 1.7121 0.7889 0.7878 3.6304 0.9709 1.0557 0.9864 1.7116 0.7795 0.7856 0.8030 1.6868 0.8057 1.8706 0.7677 0.7892 0.7756 1.6851 0.7998 1.6699 0.7985 0.8083 1.6959 0.8085 0.7965 1.7121 0.7889 0.7878 3.6304 0.9709 1.0557 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5280 0.5628 0.5448 0.2503 0.2234 0.6348 0.1667 0.6098 0.7866 0.1292 0.1211 0.1917 0.2185 0.7628 0.8491 0.7531 0.7974 0.6764 0.6860 0.7343 0.7754 0.6977 0.7975 1.0204 0.8723 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010234472 -857.901778274693 19.02128 -17.43991 1.58137 3.19455 -3.61495 -0.42040 1.25093 -1.88809 -0.63716 1.75597 4.46333 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:.1308,1.7898,1.7008;.663,.9535,2.0292;.4781,2.0343,.7684;2.0991,-.4962,1.856;2.3288,.0395,-1.5956;1.6362,-.6296,-1.8524;-2.0421,.7506,1.019;-.8249,1.4382,1.5235;2.8946,.1651,-2.3605;-2.7864,.578,1.598;1.2529,-.3452,2.348;.6225,-.9761,1.9823;3.391,-.7061,.8226;3.7605,-1.5883,.7649;3.1128,-.4571,-.0803;.7661,2.1946,-.7343;1.4037,1.5232,-1.0447;-.0725,1.9291,-1.1342;.4375,-1.7074,-2.1391;-.2415,-1.2848,-2.6738;.0077,-1.7848,-1.2731;-1.9052,-.2451,-.0451;-.8363,-1.1461,.2834;-3.0545,-.9707,-.2263;-1.5276,.4197,-1.2314; 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 818.1265798757 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 2.163e-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 0.015 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:.1308,1.7898,1.7008;.663,.9535,2.0292;.4781,2.0343,.7684;2.0991,-.4962,1.856;2.3288,.0395,-1.5956;1.6362,-.6296,-1.8524;-2.0421,.7506,1.019;-.8249,1.4382,1.5235;2.8946,.1651,-2.3605;-2.7864,.578,1.598;1.2529,-.3452,2.348;.6225,-.9761,1.9823;3.391,-.7061,.8226;3.7605,-1.5883,.7649;3.1128,-.4571,-.0803;.7661,2.1946,-.7343;1.4037,1.5232,-1.0447;-.0725,1.9291,-1.1342;.4375,-1.7074,-2.1391;-.2415,-1.2848,-2.6738;.0077,-1.7848,-1.2731;-1.9052,-.2451,-.0451;-.8363,-1.1461,.2834;-3.0545,-.9707,-.2263;-1.5276,.4197,-1.2314; -857.98346424 818.12657988 -1676.11004411 -2819.54488459 1143.43484047 -1710.76957321 852.78610898 2.00609456 51.000174170814 51.000174170814 102.000348341629 -54.239183353958 -4.638408804216 -58.877592158174 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 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46.4349 46.7044 47.1310 47.3353 47.3914 47.4943 47.6580 47.6957 47.8260 47.9156 47.9615 48.0473 48.1566 48.5754 48.7134 48.8001 49.0292 49.2316 49.3460 49.5589 50.4540 50.9563 51.1595 51.5326 51.8018 52.7057 52.8192 53.0069 53.9564 54.4082 57.4771 62.2400 64.7773 66.3688 66.4437 66.8208 67.6008 68.3336 68.8022 69.0367 70.8605 72.1379 72.6686 73.3495 73.4995 74.1427 75.3440 75.6603 77.3398 78.5871 83.2455 87.8969 89.0256 89.6402 270.7815 687.2108 689.3505 691.6886 694.0578 694.6253 694.9408 697.4762 889.6253 891.6094 899.2085 -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 -0.881715 0.494879 0.491179 0.472510 -0.884356 0.470049 -0.760234 0.505126 0.439012 0.453447 -0.882020 0.447131 -0.865577 0.427598 0.459158 -0.875338 0.459666 0.456946 -0.854187 0.446455 0.474502 0.718584 -0.436088 -0.361619 -0.415108 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 0.5284 0.5627 0.5446 0.2500 0.2236 0.6349 0.1666 0.6093 0.7867 0.1292 0.1213 0.1918 0.2185 0.7628 0.8494 0.7533 0.7975 0.6765 0.6858 0.7345 0.7762 0.6969 0.7956 1.0197 0.8743 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010228593 -857.901814785683 19.04046 -17.46486 1.57560 3.16652 -3.59275 -0.42623 1.23771 -1.88782 -0.65011 1.75694 4.46578 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:.1303,1.7857,1.7022;.6654,.9505,2.0263;.4747,2.0356,.7706;2.1027,-.4983,1.8579;2.3293,.044,-1.5985;1.6403,-.63,-1.8542;-2.052,.757,1.0202;-.8252,1.4317,1.5247;2.8956,.1686,-2.3628;-2.7946,.5808,1.6003;1.2585,-.3484,2.353;.6282,-.9798,1.9875;3.3917,-.7087,.8193;3.753,-1.5943,.756;3.1129,-.4545,-.0819;.7678,2.1945,-.7326;1.4036,1.5215,-1.0438;-.071,1.9325,-1.134;.4528,-1.7127,-2.1309;-.2245,-1.3161,-2.6896;.0097,-1.7686,-1.2693;-1.9156,-.2369,-.0454;-.8354,-1.1291,.2824;-3.0607,-.9732,-.2205;-1.5432,.4265,-1.2317; 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 817.4604531119 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 2.167e-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 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46.4261 46.6954 47.1216 47.3302 47.3846 47.5028 47.6598 47.6902 47.8208 47.9091 47.9608 48.0347 48.1571 48.5808 48.7179 48.7886 49.0040 49.2401 49.3312 49.5695 50.4385 50.9699 51.1440 51.5419 51.8050 52.7208 52.8015 53.0156 53.9612 54.3940 57.5189 62.2117 64.7749 66.4157 66.4852 66.8424 67.5893 68.3329 68.8052 69.0665 70.8573 72.1373 72.6342 73.3525 73.5256 74.1248 75.4049 75.7052 77.3080 78.5320 83.2413 87.8536 89.0204 89.6288 270.7421 687.2322 689.3430 691.7208 694.0555 694.6631 694.9467 697.4902 889.6285 891.5988 899.2034 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 -0.881579 0.494540 0.491377 0.472306 -0.884649 0.470405 -0.759718 0.505552 0.438834 0.453419 -0.881178 0.446582 -0.865318 0.427429 0.458969 -0.875519 0.459997 0.456753 -0.854517 0.445919 0.475291 0.719631 -0.438331 -0.362861 -0.413332 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 8.8816 0.5055 0.5086 0.5277 8.8846 0.5296 8.7597 0.4944 0.5612 0.5466 8.8812 0.5534 8.8653 0.5726 0.5410 8.8755 0.5400 0.5432 8.8545 0.5541 0.5247 4.2804 9.4383 9.3629 9.4133 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 -0.8816 0.4945 0.4914 0.4723 -0.8846 0.4704 -0.7597 0.5056 0.4388 0.4534 -0.8812 0.4466 -0.8653 0.4274 0.4590 -0.8755 0.4600 0.4568 -0.8545 0.4459 0.4753 0.7196 -0.4383 -0.3629 -0.4133 1.7120 0.7801 0.7858 0.8032 1.6863 0.8046 1.8718 0.7670 0.7894 0.7757 1.6861 0.8002 1.6702 0.7987 0.8085 1.6957 0.8083 0.7963 1.7108 0.7884 0.7873 3.6283 0.9663 1.0542 0.9892 1.7120 0.7801 0.7858 0.8032 1.6863 0.8046 1.8718 0.7670 0.7894 0.7757 1.6861 0.8002 1.6702 0.7987 0.8085 1.6957 0.8083 0.7963 1.7108 0.7884 0.7873 3.6283 0.9663 1.0542 0.9892 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.5289 0.5630 0.5439 0.2500 0.2233 0.6354 0.1663 0.6083 0.7869 0.1292 0.1217 0.1921 0.2187 0.7629 0.8501 0.7543 0.7976 0.6767 0.6851 0.7354 0.7778 0.6945 0.7912 1.0181 0.8793 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010212789 -857.901849354511 19.09864 -17.53043 1.56821 3.09702 -3.53518 -0.43816 1.20700 -1.88843 -0.68142 1.76511 4.48655 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:.1293,1.7821,1.7025;.6625,.9475,2.0298;.4758,2.0295,.7712;2.1048,-.4995,1.8581;2.3307,.0476,-1.5999;1.6431,-.6288,-1.8551;-2.0556,.7612,1.0203;-.8272,1.4316,1.5253;2.8971,.1731,-2.3641;-2.7977,.5842,1.601;1.2611,-.3509,2.3545;.6319,-.9841,1.9904;3.3929,-.7098,.8167;3.7492,-1.5972,.7504;3.1145,-.4524,-.0838;.767,2.1936,-.732;1.4026,1.5216,-1.0463;-.0718,1.9348,-1.1353;.4607,-1.7169,-2.1238;-.2138,-1.3347,-2.6959;.0119,-1.7588,-1.2637;-1.9199,-.2321,-.0458;-.837,-1.124,.2795;-3.0654,-.9692,-.2155;-1.5522,.43,-1.2331; 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 817.1665138826 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 2.167e-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 0.020 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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46.4303 46.6887 47.1218 47.3298 47.3882 47.5049 47.6608 47.6900 47.8187 47.9060 47.9594 48.0306 48.1577 48.5821 48.7235 48.7921 48.9980 49.2439 49.3323 49.5845 50.4298 50.9644 51.1555 51.5553 51.8059 52.7301 52.8031 53.0118 53.9576 54.4015 57.5108 62.2053 64.7711 66.4787 66.5210 66.8537 67.5843 68.3364 68.8074 69.0707 70.8541 72.1456 72.6672 73.3628 73.5327 74.1382 75.3938 75.6978 77.3231 78.5308 83.2508 87.8353 89.0274 89.6315 270.7361 687.2496 689.3367 691.7377 694.0590 694.6695 694.9405 697.4838 889.6291 891.6036 899.1959 -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 -0.881670 0.494746 0.491441 0.472225 -0.884676 0.470424 -0.759590 0.505751 0.438808 0.453440 -0.880944 0.446303 -0.865200 0.427327 0.458921 -0.875490 0.460109 0.456712 -0.855011 0.445571 0.475741 0.719740 -0.439127 -0.363160 -0.412388 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 0.5294 0.5629 0.5435 0.2494 0.2233 0.6356 0.1662 0.6079 0.7868 0.1292 0.1221 0.1923 0.2190 0.7629 0.8501 0.7550 0.7977 0.6769 0.6846 0.7358 0.7787 0.6927 0.7891 1.0176 0.8820 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010204607 -857.901876002442 19.13748 -17.56806 1.56942 3.05965 -3.50049 -0.44084 1.19676 -1.89055 -0.69378 1.77165 4.50319 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:.1276,1.7744,1.703;.6603,.9408,2.0301;.4737,2.0214,.7715;2.1074,-.504,1.8577;2.3344,.0564,-1.6029;1.6511,-.6262,-1.8552;-2.0598,.7691,1.0196;-.8314,1.4306,1.5283;2.9004,.1844,-2.3674;-2.8018,.5921,1.6004;1.2642,-.3574,2.3556;.6372,-.9945,1.995;3.3949,-.7123,.8115;3.7424,-1.6026,.738;3.1182,-.4465,-.0872;.7643,2.1913,-.7309;1.3997,1.5206,-1.049;-.0746,1.9382,-1.1376;.4736,-1.7232,-2.1046;-.1935,-1.371,-2.7034;.0127,-1.7401,-1.2489;-1.9263,-.2232,-.0474;-.8406,-1.1164,.2722;-3.0736,-.9596,-.2066;-1.5659,.436,-1.2365; 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 816.9439260848 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 2.166e-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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F F F 8.8819 0.5050 0.5084 0.5279 8.8847 0.5294 8.7595 0.4940 0.5612 0.5465 8.8804 0.5542 8.8650 0.5728 0.5412 8.8757 0.5396 0.5432 8.8566 0.5552 0.5232 4.2803 9.4400 9.3633 9.4108 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 -0.8819 0.4950 0.4916 0.4721 -0.8847 0.4706 -0.7595 0.5060 0.4388 0.4535 -0.8804 0.4458 -0.8650 0.4272 0.4588 -0.8757 0.4604 0.4568 -0.8566 0.4448 0.4768 0.7197 -0.4400 -0.3633 -0.4108 1.7112 0.7802 0.7856 0.8033 1.6865 0.8041 1.8721 0.7667 0.7895 0.7758 1.6866 0.8001 1.6705 0.7988 0.8087 1.6954 0.8080 0.7959 1.7072 0.7883 0.7872 3.6281 0.9646 1.0532 0.9923 1.7112 0.7802 0.7856 0.8033 1.6865 0.8041 1.8721 0.7667 0.7895 0.7758 1.6866 0.8001 1.6705 0.7988 0.8087 1.6954 0.8080 0.7959 1.7072 0.7883 0.7872 3.6281 0.9646 1.0532 0.9923 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.5303 0.5626 0.5425 0.2484 0.2234 0.6361 0.1659 0.6074 0.7867 0.1292 0.1228 0.1924 0.2198 0.7628 0.8498 0.7563 0.7979 0.6771 0.6837 0.7362 0.7802 0.6886 0.7858 1.0171 0.8863 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010196424 -857.901912808090 19.20029 -17.63184 1.56844 2.99007 -3.43714 -0.44706 1.18328 -1.90078 -0.71750 1.78177 4.52889 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:.1277,1.7713,1.7025;.6605,.9377,2.0278;.4724,2.0193,.7706;2.1072,-.5082,1.8559;2.3367,.0605,-1.6034;1.6538,-.6233,-1.8531;-2.0593,.7719,1.0182;-.8324,1.4295,1.5288;2.9011,.1899,-2.3689;-2.8022,.5964,1.5982;1.2642,-.3611,2.3539;.6373,-.9991,1.9954;3.396,-.7132,.8095;3.7412,-1.604,.7333;3.1202,-.4441,-.0884;.7624,2.1903,-.7308;1.3982,1.5205,-1.05;-.0767,1.9381,-1.1377;.4764,-1.7238,-2.0936;-.187,-1.3824,-2.7002;.0122,-1.7323,-1.24;-1.9278,-.2211,-.0487;-.8427,-1.1154,.2689;-3.0761,-.9561,-.2042;-1.5688,.4371,-1.2386; 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 817.1195425875 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 2.163e-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 0.033 sec Total time needed 0.043 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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46.4458 46.7004 47.1370 47.3381 47.3972 47.5066 47.6726 47.6949 47.8217 47.9034 47.9579 48.0326 48.1640 48.5868 48.7373 48.8242 48.9935 49.2622 49.3594 49.6532 50.4096 50.9559 51.1912 51.5946 51.8227 52.7631 52.8269 53.0199 53.9575 54.4210 57.4825 62.1750 64.7763 66.5376 66.8287 66.9189 67.5906 68.3602 68.8270 69.0844 70.8419 72.1975 72.8678 73.4378 73.6106 74.1700 75.3574 75.6622 77.3807 78.6031 83.2703 87.8179 89.0389 89.6738 270.7467 687.3292 689.3316 691.8216 694.0638 694.6877 694.9266 697.4898 889.6530 891.6164 899.1841 -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 -0.882103 0.494975 0.491661 0.471979 -0.884652 0.470668 -0.759666 0.506042 0.438948 0.453607 -0.880207 0.445720 -0.864969 0.427126 0.458835 -0.875906 0.460462 0.456889 -0.857630 0.444547 0.477247 0.719620 -0.439649 -0.363038 -0.410505 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 8.8821 0.5050 0.5083 0.5280 8.8847 0.5293 8.7597 0.4940 0.5611 0.5464 8.8802 0.5543 8.8650 0.5729 0.5412 8.8759 0.5395 0.5431 8.8576 0.5555 0.5228 4.2804 9.4396 9.3630 9.4105 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 -0.8821 0.4950 0.4917 0.4720 -0.8847 0.4707 -0.7597 0.5060 0.4389 0.4536 -0.8802 0.4457 -0.8650 0.4271 0.4588 -0.8759 0.4605 0.4569 -0.8576 0.4445 0.4772 0.7196 -0.4396 -0.3630 -0.4105 1.7109 0.7802 0.7855 0.8034 1.6866 0.8040 1.8718 0.7665 0.7895 0.7757 1.6865 0.8000 1.6706 0.7988 0.8087 1.6952 0.8080 0.7958 1.7059 0.7884 0.7873 3.6280 0.9653 1.0534 0.9926 1.7109 0.7802 0.7855 0.8034 1.6866 0.8040 1.8718 0.7665 0.7895 0.7757 1.6865 0.8000 1.6706 0.7988 0.8087 1.6952 0.8080 0.7958 1.7059 0.7884 0.7873 3.6280 0.9653 1.0534 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5307 0.5624 0.5420 0.2480 0.2235 0.6361 0.1659 0.6074 0.7866 0.1291 0.1231 0.1922 0.2202 0.7627 0.8493 0.7567 0.7979 0.6771 0.6834 0.7360 0.7806 0.6868 0.7851 1.0175 0.8870 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010200382 -857.901927976271 19.21606 -17.65167 1.56439 2.97412 -3.42220 -0.44808 1.18622 -1.90964 -0.72341 1.78085 4.52655 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:.129,1.7631,1.702;.6615,.9288,2.0224;.471,2.0147,.7694;2.1077,-.5187,1.8503;2.3421,.0741,-1.6045;1.6623,-.615,-1.8452;-2.061,.7808,1.0143;-.8333,1.4238,1.528;2.9019,.2047,-2.3729;-2.8064,.6096,1.5925;1.2656,-.3725,2.3496;.6386,-1.0119,1.9944;3.399,-.7177,.8037;3.7372,-1.6104,.718;3.1263,-.4373,-.0917;.7574,2.1895,-.7301;1.3952,1.5227,-1.0518;-.0816,1.9379,-1.1372;.4891,-1.7243,-2.0602;-.166,-1.4263,-2.7016;.006,-1.7044,-1.2155;-1.9353,-.2147,-.0517;-.8485,-1.1073,.2641;-3.0841,-.9505,-.1974;-1.5793,.4396,-1.2438; 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 817.3733997613 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 2.157e-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:.129,1.7631,1.702;.6615,.9288,2.0224;.471,2.0147,.7694;2.1077,-.5187,1.8503;2.3421,.0741,-1.6045;1.6623,-.615,-1.8452;-2.061,.7808,1.0143;-.8333,1.4238,1.528;2.9019,.2047,-2.3729;-2.8064,.6096,1.5925;1.2656,-.3725,2.3496;.6386,-1.0119,1.9944;3.399,-.7177,.8037;3.7372,-1.6104,.718;3.1263,-.4373,-.0917;.7574,2.1895,-.7301;1.3952,1.5227,-1.0518;-.0816,1.9379,-1.1372;.4891,-1.7243,-2.0602;-.166,-1.4263,-2.7016;.006,-1.7044,-1.2155;-1.9353,-.2147,-.0517;-.8485,-1.1073,.2641;-3.0841,-.9505,-.1974;-1.5793,.4396,-1.2438; -857.98329087 817.37339976 -1675.35669064 -2818.07362933 1142.71693870 -1710.76669875 852.78340788 2.00609754 51.000171254962 51.000171254962 102.000342509923 -54.239414210513 -4.638540906135 -58.877955116647 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 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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:.13,1.7656,1.7014;.6622,.9305,2.0218;.4723,2.0173,.7688;2.1067,-.5179,1.8492;2.3407,.0722,-1.6027;1.6605,-.6163,-1.8432;-2.0586,.7781,1.0137;-.8315,1.4239,1.5258;2.9001,.2018,-2.3714;-2.8048,.6089,1.5915;1.264,-.3715,2.3476;.6363,-1.0095,1.9908;3.3989,-.7175,.8055;3.7405,-1.609,.7213;3.1265,-.4386,-.0904;.7573,2.1907,-.7308;1.3963,1.5243,-1.0512;-.0813,1.9361,-1.1368;.4839,-1.7212,-2.0648;-.1731,-1.4115,-2.6938;.0066,-1.7098,-1.2183;-1.9333,-.2187,-.0514;-.8489,-1.1121,.2665;-3.0823,-.9532,-.2004;-1.5746,.4358,-1.2435; 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 817.5411209948 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 2.156e-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 0.013 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 4 179.80200959999996 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46.1736 46.4601 46.7229 47.1466 47.3437 47.3993 47.5059 47.6790 47.7088 47.8286 47.9034 47.9616 48.0411 48.1736 48.5956 48.7473 48.8460 48.9956 49.2658 49.3675 49.7020 50.3998 50.9909 51.1879 51.6073 51.8419 52.7633 52.8693 53.0448 53.9519 54.4005 57.4730 62.1203 64.7813 66.5288 66.9203 67.1213 67.6117 68.3827 68.8470 69.1109 70.8379 72.2253 72.9953 73.5002 73.7199 74.1587 75.4028 75.7103 77.4003 78.6443 83.2467 87.8447 89.0197 89.6957 270.7423 687.4127 689.3365 691.9026 694.0643 694.7256 694.9326 697.5318 889.6699 891.6124 899.1838 -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 -0.882415 0.494685 0.491539 0.471827 -0.884814 0.471081 -0.760127 0.506118 0.439054 0.453845 -0.880094 0.445498 -0.864799 0.427124 0.458785 -0.876321 0.460714 0.457116 -0.860010 0.443785 0.478549 0.720347 -0.438723 -0.362405 -0.410358 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 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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 0.0000 0.5317 0.5620 0.5408 0.2473 0.2239 0.6363 0.1659 0.6071 0.7865 0.1290 0.1237 0.1919 0.2209 0.7625 0.8480 0.7572 0.7979 0.6773 0.6826 0.7357 0.7818 0.6823 0.1016 0.7830 1.0184 0.8878 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 20 22 21 22 21 23 21 24 -0.010212595 -857.901937888679 19.25781 -17.70604 1.55178 2.95477 -3.40955 -0.45478 1.17887 -1.92626 -0.74739 1.78141 4.52799 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:.1301,1.7668,1.7013;.6618,.9315,2.0227;.4731,2.0183,.769;2.1072,-.5176,1.8494;2.3404,.0705,-1.6016;1.6555,-.6123,-1.846;-2.0592,.777,1.0144;-.831,1.4245,1.5252;2.8999,.1998,-2.3704;-2.8056,.6096,1.5924;1.2643,-.3706,2.3472;.6363,-1.0078,1.9894;3.3996,-.7179,.8065;3.7421,-1.6093,.7235;3.1268,-.4405,-.0895;.7585,2.1921,-.731;1.3974,1.5256,-1.0513;-.08,1.9368,-1.1373;.4851,-1.7218,-2.0685;-.1738,-1.4093,-2.6947;.0091,-1.711,-1.2208;-1.9342,-.2203,-.0502;-.8506,-1.1148,.2689;-3.0839,-.9538,-.2004;-1.5747,.4331,-1.2428; 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 817.2994519514 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 2.158e-02 Time for diagonalization 0.016 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 0.032 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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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 817.2994519514 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 2.158e-02 Time for diagonalization 0.021 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 0.028 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5316 0.5621 0.5410 0.2474 0.2238 0.6362 0.1660 0.6070 0.7866 0.1289 0.1238 0.1924 0.2208 0.7625 0.8482 0.7570 0.7979 0.6774 0.6827 0.7361 0.7817 0.6830 0.1010 0.7831 1.0183 0.8877 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 20 22 21 22 21 23 21 24 -0.010207585 -857.901958521587 19.26465 -17.71250 1.55215 2.97521 -3.42161 -0.44641 1.17028 -1.91793 -0.74765 1.77973 4.52371