Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7074,-.0646,-.0264;-1.6333,-1.4713,.0052;-1.1557,.3846,-1.2453;-3.045,.3188,.0714;-.9274,.5334,1.068;-1.4851,.6352,1.8407;2.2516,.0418,1.3307;.1828,2.6069,-.8425;1.4816,-1.9561,.7851;1.7154,-.6022,-1.868;.8193,-.2505,-1.8706;2.8902,1.1407,.0175;2.1946,1.8172,.0539;1.6406,-1.384,-1.2825;2.6128,.5627,-.7189;.4804,2.7399,.0599;-.0212,2.0546,.5389;1.6944,-.5462,1.8815;.7995,-.2089,1.7279;1.2146,-2.5501,.0512;.2579,-2.4409,.0165; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 666.3079747534 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 2.173e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.018 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7074,-.0646,-.0264;-1.6333,-1.4713,.0052;-1.1557,.3846,-1.2453;-3.045,.3188,.0714;-.9274,.5334,1.068;-1.4851,.6352,1.8407;2.2516,.0418,1.3307;.1828,2.6069,-.8425;1.4816,-1.9561,.7851;1.7154,-.6022,-1.868;.8193,-.2505,-1.8706;2.8902,1.1407,.0175;2.1946,1.8172,.0539;1.6406,-1.384,-1.2825;2.6128,.5627,-.7189;.4804,2.7399,.0599;-.0212,2.0546,.5389;1.6944,-.5462,1.8815;.7995,-.2089,1.7279;1.2146,-2.5501,.0512;.2579,-2.4409,.0165; -781.18578097 666.30797475 -1447.49375572 -2425.51394197 978.02018625 -1557.75768659 776.57190562 2.00594134 46.000026159284 46.000026159284 92.000052318568 -49.182445897117 -4.180014801617 -53.362460698733 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -677.7969 -677.6102 -677.5085 -526.7521 -526.7033 -526.3049 -526.2566 -526.1278 -526.0663 -188.1201 -31.5916 -30.3617 -30.2290 -26.8607 -26.5758 -26.3746 -26.1632 -26.1117 -25.7262 -13.4718 -12.5644 -12.2373 -12.0561 -11.9646 -11.9423 -11.8094 -11.2248 -11.1295 -9.7637 -9.1209 -8.9254 -8.8553 -8.7963 -8.5329 -8.4636 -8.3462 -8.0280 -7.9092 -7.5154 -7.2310 -6.5477 -6.3811 -6.2207 -6.1144 -5.9893 -5.8282 6.2148 7.4683 7.7991 8.8777 9.3020 10.3994 10.7383 11.1995 11.3524 11.8575 12.4144 12.5880 12.6269 12.9243 14.3830 16.0366 16.8820 17.8467 18.8685 26.0532 26.4145 27.1778 27.7934 27.9809 28.3128 29.1289 29.5341 29.7824 30.0487 30.3121 30.6130 31.1975 31.5718 31.8868 32.4907 32.7835 33.0459 33.5587 33.6661 34.4367 34.6522 34.9024 35.1533 35.3814 36.1746 36.3271 36.6462 36.8597 36.9643 37.4668 37.9500 38.4808 38.7798 39.0614 39.2778 40.4804 41.0650 41.1661 41.5495 42.3299 42.5472 43.2967 44.1178 45.8251 46.6324 48.8925 49.5839 50.0873 50.5135 51.8667 51.8784 51.9273 52.0297 52.1842 52.3409 52.4756 52.5962 52.7910 52.8269 52.8761 52.9665 53.0958 53.3408 53.5778 53.9467 54.3381 54.3690 54.9613 55.7538 56.3639 56.7558 58.1113 58.2022 58.5507 59.3008 60.5335 65.7498 69.4061 70.1480 70.6221 71.0262 72.0139 72.3412 72.8673 73.7882 74.9858 76.3806 77.2607 77.4526 77.9434 78.1333 78.5457 87.5144 91.5731 92.4534 92.9916 274.3354 691.7366 694.5882 696.5450 697.3120 698.3377 699.4803 893.9493 894.6482 902.5335 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.706484 -0.407789 -0.419094 -0.401007 -0.753613 0.424049 0.434171 0.414564 0.438652 -0.895189 0.427577 -0.906150 0.424394 0.437492 0.431194 -0.872390 0.457733 -0.907113 0.430069 -0.896158 0.432122 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2935 9.4078 9.4191 9.4010 8.7536 0.5760 0.5658 0.5854 0.5613 8.8952 0.5724 8.9062 0.5756 0.5625 0.5688 8.8724 0.5423 8.9071 0.5699 8.8962 0.5679 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7065 -0.4078 -0.4191 -0.4010 -0.7536 0.4240 0.4342 0.4146 0.4387 -0.8952 0.4276 -0.9062 0.4244 0.4375 0.4312 -0.8724 0.4577 -0.9071 0.4301 -0.8962 0.4321 3.6558 0.9987 0.9804 1.0000 1.8762 0.7970 0.8403 0.8149 0.8356 1.6330 0.8221 1.6261 0.8406 0.8364 0.8393 1.6506 0.8099 1.6285 0.8298 1.6399 0.8191 3.6558 0.9987 0.9804 1.0000 1.8762 0.7970 0.8403 0.8149 0.8356 1.6330 0.8221 1.6261 0.8406 0.8364 0.8393 1.6506 0.8099 1.6285 0.8298 1.6399 0.8191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9047 0.8733 0.9634 0.8422 0.7871 0.1135 0.1527 0.6892 0.8026 0.1562 0.6810 0.7640 0.6862 0.1367 0.7250 0.7021 0.1155 0.1524 0.6928 0.7323 0.7577 0 1 0 2 0 3 0 4 4 5 4 16 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008444084 -781.117160661532 17.08339 -18.12477 -1.04139 2.24979 -1.68862 0.56117 2.66271 -2.39157 0.27115 1.21364 3.08483 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7072,-.0649,-.0264;-1.6318,-1.4715,.0052;-1.1557,.3848,-1.2452;-3.045,.3175,.0715;-.9276,.5335,1.0682;-1.4857,.6359,1.8404;2.2514,.0422,1.331;.1828,2.6081,-.8423;1.4811,-1.9572,.7858;1.7152,-.6027,-1.8686;.8194,-.2501,-1.8704;2.89,1.14,.0174;2.1955,1.8177,.053;1.6407,-1.3834,-1.2819;2.6126,.5627,-.7195;.4814,2.7389,.0602;-.0224,2.0548,.5386;1.6944,-.5468,1.8808;.7996,-.2081,1.7297;1.2143,-2.5501,.0509;.2575,-2.4404,.0157; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 666.3457723232 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 2.173e-02 Time for diagonalization 0.008 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 0.023 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7072,-.0649,-.0264;-1.6318,-1.4715,.0052;-1.1557,.3848,-1.2452;-3.045,.3175,.0715;-.9276,.5335,1.0682;-1.4857,.6359,1.8404;2.2514,.0422,1.331;.1828,2.6081,-.8423;1.4811,-1.9572,.7858;1.7152,-.6027,-1.8686;.8194,-.2501,-1.8704;2.89,1.14,.0174;2.1955,1.8177,.053;1.6407,-1.3834,-1.2819;2.6126,.5627,-.7195;.4814,2.7389,.0602;-.0224,2.0548,.5386;1.6944,-.5468,1.8808;.7996,-.2081,1.7297;1.2143,-2.5501,.0509;.2575,-2.4404,.0157; -781.18581721 666.34577232 -1447.53158953 -2425.59535057 978.06376103 -1557.75824615 776.57242894 2.00594071 46.000027893172 46.000027893172 92.000055786344 -49.182474428808 -4.180036144689 -53.362510573497 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -677.7955 -677.6099 -677.5096 -526.7536 -526.7013 -526.2981 -526.2508 -526.1258 -526.0642 -188.1193 -31.5910 -30.3608 -30.2292 -26.8608 -26.5707 -26.3731 -26.1588 -26.1076 -25.7224 -13.4710 -12.5647 -12.2340 -12.0529 -11.9607 -11.9395 -11.8062 -11.2242 -11.1287 -9.7628 -9.1205 -8.9240 -8.8550 -8.7941 -8.5300 -8.4601 -8.3444 -8.0268 -7.9067 -7.5149 -7.2300 -6.5474 -6.3806 -6.2159 -6.1106 -5.9856 -5.8235 6.2175 7.4685 7.8025 8.8817 9.3047 10.3999 10.7403 11.2019 11.3551 11.8577 12.4175 12.5903 12.6314 12.9297 14.3844 16.0374 16.8823 17.8472 18.8690 26.0560 26.4160 27.1815 27.7970 27.9803 28.3144 29.1294 29.5330 29.7825 30.0503 30.3139 30.6149 31.1987 31.5735 31.8871 32.4948 32.7851 33.0555 33.5632 33.6659 34.4417 34.6528 34.9042 35.1584 35.3827 36.1787 36.3288 36.6489 36.8655 36.9653 37.4700 37.9489 38.4816 38.7802 39.0626 39.2792 40.4810 41.0648 41.1639 41.5458 42.3275 42.5478 43.2965 44.1074 45.8257 46.6400 48.8952 49.5838 50.0855 50.5148 51.8661 51.8819 51.9301 52.0345 52.1848 52.3407 52.4774 52.6007 52.7926 52.8299 52.8769 52.9677 53.0944 53.3449 53.5819 53.9538 54.3422 54.3750 54.9645 55.7595 56.3665 56.7576 58.1134 58.2042 58.5516 59.2974 60.5346 65.7501 69.4041 70.1517 70.6218 71.0285 72.0140 72.3497 72.8712 73.7985 74.9867 76.3840 77.2663 77.4485 77.9519 78.1403 78.5490 87.5157 91.5758 92.4536 92.9913 274.3372 691.7415 694.5876 696.5519 697.3106 698.3434 699.4837 893.9498 894.6470 902.5335 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.706508 -0.407755 -0.419101 -0.401038 -0.753556 0.423976 0.434298 0.414535 0.438777 -0.895194 0.427529 -0.906237 0.424528 0.437510 0.431165 -0.872458 0.457803 -0.907219 0.430081 -0.896286 0.432133 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2935 9.4078 9.4191 9.4010 8.7536 0.5760 0.5657 0.5855 0.5612 8.8952 0.5725 8.9062 0.5755 0.5625 0.5688 8.8725 0.5422 8.9072 0.5699 8.8963 0.5679 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7065 -0.4078 -0.4191 -0.4010 -0.7536 0.4240 0.4343 0.4145 0.4388 -0.8952 0.4275 -0.9062 0.4245 0.4375 0.4312 -0.8725 0.4578 -0.9072 0.4301 -0.8963 0.4321 3.6558 0.9988 0.9804 1.0000 1.8762 0.7971 0.8402 0.8149 0.8354 1.6330 0.8222 1.6260 0.8405 0.8364 0.8393 1.6505 0.8099 1.6284 0.8297 1.6398 0.8191 3.6558 0.9988 0.9804 1.0000 1.8762 0.7971 0.8402 0.8149 0.8354 1.6330 0.8222 1.6260 0.8405 0.8364 0.8393 1.6505 0.8099 1.6284 0.8297 1.6398 0.8191 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9046 0.8734 0.9633 0.8422 0.7871 0.1135 0.1527 0.6891 0.8026 0.1561 0.6810 0.7641 0.6862 0.1367 0.7250 0.7021 0.1155 0.1525 0.6927 0.7324 0.7575 0 1 0 2 0 3 0 4 4 5 4 16 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008443914 -781.117177269928 17.07880 -18.12207 -1.04327 2.25780 -1.68963 0.56818 2.66378 -2.39006 0.27373 1.21908 3.09866 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7072,-.0649,-.0263;-1.6316,-1.4715,.0052;-1.1558,.385,-1.2451;-3.0451,.3173,.0715;-.9278,.5337,1.0683;-1.4861,.6364,1.8403;2.2514,.0416,1.3303;.1832,2.6076,-.8424;1.4812,-1.9566,.7856;1.7153,-.6025,-1.8683;.8194,-.2502,-1.8707;2.8901,1.1404,.0173;2.1948,1.8173,.0534;1.6404,-1.3837,-1.2822;2.6126,.5625,-.7191;.4807,2.7397,.0604;-.0212,2.0541,.5386;1.6946,-.5464,1.8814;.7996,-.2086,1.729;1.2145,-2.5501,.0511;.2577,-2.4404,.0158; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 666.3245476361 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 2.173e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.029 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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7.7996 8.8771 9.3022 10.3974 10.7383 11.2001 11.3539 11.8563 12.4150 12.5867 12.6274 12.9253 14.3818 16.0361 16.8811 17.8463 18.8675 26.0532 26.4151 27.1779 27.7945 27.9794 28.3129 29.1279 29.5337 29.7817 30.0487 30.3124 30.6134 31.1962 31.5711 31.8847 32.4901 32.7817 33.0479 33.5589 33.6646 34.4364 34.6515 34.9021 35.1552 35.3812 36.1759 36.3279 36.6455 36.8622 36.9636 37.4684 37.9503 38.4803 38.7775 39.0613 39.2770 40.4798 41.0636 41.1649 41.5454 42.3256 42.5468 43.2977 44.1149 45.8269 46.6347 48.8928 49.5825 50.0845 50.5125 51.8669 51.8772 51.9273 52.0300 52.1843 52.3400 52.4755 52.5960 52.7907 52.8266 52.8751 52.9656 53.0953 53.3411 53.5771 53.9487 54.3393 54.3718 54.9603 55.7548 56.3659 56.7546 58.1118 58.2038 58.5486 59.2978 60.5328 65.7489 69.4009 70.1503 70.6233 71.0290 72.0120 72.3436 72.8710 73.7893 74.9851 76.3818 77.2617 77.4535 77.9465 78.1338 78.5459 87.5129 91.5734 92.4528 92.9897 274.3351 691.7372 694.5897 696.5502 697.3097 698.3400 699.4818 893.9477 894.6471 902.5321 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.706499 -0.407748 -0.419105 -0.401018 -0.753619 0.424033 0.434221 0.414513 0.438707 -0.895179 0.427543 -0.906152 0.424446 0.437499 0.431163 -0.872427 0.457776 -0.907114 0.430055 -0.896238 0.432144 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2935 9.4077 9.4191 9.4010 8.7536 0.5760 0.5658 0.5855 0.5613 8.8952 0.5725 8.9062 0.5756 0.5625 0.5688 8.8724 0.5422 8.9071 0.5699 8.8962 0.5679 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7065 -0.4077 -0.4191 -0.4010 -0.7536 0.4240 0.4342 0.4145 0.4387 -0.8952 0.4275 -0.9062 0.4244 0.4375 0.4312 -0.8724 0.4578 -0.9071 0.4301 -0.8962 0.4321 3.6558 0.9988 0.9804 1.0000 1.8762 0.7970 0.8403 0.8149 0.8355 1.6330 0.8221 1.6261 0.8406 0.8365 0.8393 1.6505 0.8099 1.6285 0.8297 1.6399 0.8191 3.6558 0.9988 0.9804 1.0000 1.8762 0.7970 0.8403 0.8149 0.8355 1.6330 0.8221 1.6261 0.8406 0.8365 0.8393 1.6505 0.8099 1.6285 0.8297 1.6399 0.8191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9046 0.8734 0.9633 0.8422 0.7871 0.1135 0.1527 0.6892 0.8026 0.1561 0.6810 0.7641 0.6862 0.1367 0.7250 0.7021 0.1155 0.1525 0.6927 0.7325 0.7575 0 1 0 2 0 3 0 4 4 5 4 16 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008444142 -781.117145394546 17.07973 -18.12204 -1.04231 2.25461 -1.69110 0.56351 2.66154 -2.39068 0.27086 1.21545 3.08943 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7072,-.0648,-.0263;-1.6317,-1.4715,.0052;-1.1557,.3849,-1.2451;-3.0452,.3172,.0713;-.928,.5339,1.0684;-1.4865,.637,1.8402;2.2514,.0419,1.3308;.1826,2.6083,-.8423;1.4818,-1.9561,.7849;1.715,-.6023,-1.8684;.819,-.2505,-1.8705;2.8903,1.14,.0173;2.195,1.8169,.054;1.6405,-1.3838,-1.2825;2.6127,.5625,-.7193;.4816,2.739,.0601;-.0217,2.0546,.5386;1.6946,-.5465,1.8815;.7996,-.209,1.729;1.2146,-2.55,.0509;.2579,-2.4405,.0163; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 666.3273970236 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 2.173e-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 -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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-1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.706502 -0.407757 -0.419097 -0.401042 -0.753597 0.424016 0.434214 0.414551 0.438682 -0.895189 0.427563 -0.906213 0.424483 0.437481 0.431179 -0.872439 0.457790 -0.907115 0.430077 -0.896243 0.432152 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2935 9.4078 9.4191 9.4010 8.7536 0.5760 0.5658 0.5854 0.5613 8.8952 0.5724 8.9062 0.5755 0.5625 0.5688 8.8724 0.5422 8.9071 0.5699 8.8962 0.5678 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7065 -0.4078 -0.4191 -0.4010 -0.7536 0.4240 0.4342 0.4146 0.4387 -0.8952 0.4276 -0.9062 0.4245 0.4375 0.4312 -0.8724 0.4578 -0.9071 0.4301 -0.8962 0.4322 3.6558 0.9988 0.9804 0.9999 1.8762 0.7970 0.8403 0.8149 0.8355 1.6330 0.8221 1.6261 0.8405 0.8365 0.8393 1.6505 0.8099 1.6285 0.8297 1.6399 0.8191 3.6558 0.9988 0.9804 0.9999 1.8762 0.7970 0.8403 0.8149 0.8355 1.6330 0.8221 1.6261 0.8405 0.8365 0.8393 1.6505 0.8099 1.6285 0.8297 1.6399 0.8191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9046 0.8734 0.9633 0.8422 0.7871 0.1135 0.1527 0.6891 0.8026 0.1561 0.6810 0.7640 0.6862 0.1367 0.7250 0.7021 0.1155 0.1525 0.6927 0.7325 0.7575 0 1 0 2 0 3 0 4 4 5 4 16 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008443824 -781.117186031949 17.07879 -18.12302 -1.04422 2.25638 -1.69022 0.56616 2.66228 -2.39047 0.27181 1.21853 3.09726 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7073,-.0649,-.0262;-1.6312,-1.4715,.0052;-1.1561,.3851,-1.245;-3.0454,.3166,.0716;-.9282,.534,1.0684;-1.4868,.6374,1.8401;2.2514,.0419,1.3308;.1834,2.608,-.8423;1.4815,-1.9567,.7855;1.715,-.6025,-1.8688;.8192,-.2502,-1.8705;2.8899,1.1398,.0175;2.1951,1.8171,.0532;1.6405,-1.3836,-1.2824;2.6126,.5623,-.7194;.4812,2.7394,.0604;-.0214,2.0542,.5385;1.6946,-.5468,1.8812;.7997,-.2084,1.7299;1.2148,-2.5499,.0508;.258,-2.4403,.0157; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 666.3226671079 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 2.173e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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7.8016 8.8789 9.3040 10.3971 10.7399 11.2016 11.3551 11.8566 12.4156 12.5889 12.6291 12.9277 14.3823 16.0376 16.8819 17.8476 18.8688 26.0543 26.4165 27.1796 27.7966 27.9799 28.3134 29.1286 29.5334 29.7812 30.0503 30.3133 30.6141 31.1964 31.5721 31.8846 32.4925 32.7833 33.0518 33.5610 33.6648 34.4382 34.6524 34.9041 35.1567 35.3822 36.1775 36.3293 36.6471 36.8648 36.9644 37.4704 37.9502 38.4814 38.7777 39.0620 39.2784 40.4808 41.0642 41.1659 41.5450 42.3238 42.5472 43.2964 44.1083 45.8265 46.6373 48.8922 49.5833 50.0876 50.5136 51.8672 51.8801 51.9286 52.0322 52.1843 52.3402 52.4767 52.5987 52.7915 52.8276 52.8780 52.9668 53.0935 53.3434 53.5798 53.9518 54.3422 54.3745 54.9612 55.7570 56.3668 56.7559 58.1115 58.2038 58.5481 59.2955 60.5328 65.7506 69.3985 70.1512 70.6226 71.0297 72.0122 72.3464 72.8736 73.7933 74.9862 76.3833 77.2639 77.4533 77.9497 78.1361 78.5469 87.5134 91.5726 92.4535 92.9929 274.3362 691.7390 694.5904 696.5522 697.3085 698.3407 699.4821 893.9488 894.6477 902.5315 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.706520 -0.407749 -0.419108 -0.401047 -0.753632 0.424023 0.434244 0.414519 0.438709 -0.895215 0.427546 -0.906165 0.424470 0.437505 0.431177 -0.872426 0.457779 -0.907086 0.430053 -0.896256 0.432138 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2935 9.4077 9.4191 9.4010 8.7536 0.5760 0.5658 0.5855 0.5613 8.8952 0.5725 8.9062 0.5755 0.5625 0.5688 8.8724 0.5422 8.9071 0.5699 8.8963 0.5679 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7065 -0.4077 -0.4191 -0.4010 -0.7536 0.4240 0.4342 0.4145 0.4387 -0.8952 0.4275 -0.9062 0.4245 0.4375 0.4312 -0.8724 0.4578 -0.9071 0.4301 -0.8963 0.4321 3.6558 0.9988 0.9804 0.9999 1.8761 0.7970 0.8403 0.8149 0.8355 1.6330 0.8222 1.6261 0.8405 0.8364 0.8393 1.6505 0.8099 1.6286 0.8297 1.6399 0.8191 3.6558 0.9988 0.9804 0.9999 1.8761 0.7970 0.8403 0.8149 0.8355 1.6330 0.8222 1.6261 0.8405 0.8364 0.8393 1.6505 0.8099 1.6286 0.8297 1.6399 0.8191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9046 0.8734 0.9633 0.8422 0.7871 0.1136 0.1527 0.6891 0.8026 0.1561 0.6810 0.7641 0.6862 0.1367 0.7250 0.7021 0.1155 0.1525 0.6927 0.7326 0.7575 0 1 0 2 0 3 0 4 4 5 4 16 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008443507 -781.117150205839 17.08035 -18.12225 -1.04189 2.25779 -1.69110 0.56669 2.66216 -2.38948 0.27268 1.21698 3.09332 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7073,-.0649,-.0262;-1.6309,-1.4715,.0053;-1.1561,.3852,-1.245;-3.0454,.3164,.0715;-.9282,.534,1.0684;-1.487,.6376,1.84;2.2514,.0414,1.3301;.1833,2.6084,-.8422;1.4814,-1.9565,.7857;1.7152,-.6025,-1.8686;.8193,-.2502,-1.8711;2.8901,1.14,.0173;2.195,1.817,.0534;1.6401,-1.3837,-1.2824;2.6124,.5621,-.719;.4815,2.7391,.0605;-.0216,2.0542,.5385;1.6948,-.5464,1.8816;.7997,-.2087,1.7297;1.2149,-2.5499,.0511;.2581,-2.4401,.0155; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 666.3198384782 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 2.173e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.016 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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7.7996 8.8789 9.3028 10.3985 10.7388 11.2008 11.3544 11.8561 12.4160 12.5880 12.6299 12.9270 14.3828 16.0368 16.8811 17.8464 18.8679 26.0544 26.4157 27.1797 27.7959 27.9792 28.3142 29.1287 29.5332 29.7828 30.0499 30.3129 30.6141 31.1958 31.5720 31.8841 32.4910 32.7821 33.0502 33.5623 33.6643 34.4372 34.6515 34.9033 35.1573 35.3813 36.1774 36.3283 36.6459 36.8636 36.9637 37.4701 37.9495 38.4804 38.7768 39.0610 39.2774 40.4798 41.0629 41.1641 41.5429 42.3225 42.5471 43.3014 44.1130 45.8288 46.6346 48.8930 49.5815 50.0847 50.5132 51.8668 51.8785 51.9280 52.0307 52.1837 52.3402 52.4756 52.5977 52.7906 52.8288 52.8757 52.9666 53.0977 53.3419 53.5774 53.9511 54.3407 54.3749 54.9626 55.7560 56.3656 56.7553 58.1134 58.2040 58.5493 59.2949 60.5332 65.7497 69.3975 70.1519 70.6235 71.0301 72.0128 72.3488 72.8748 73.7927 74.9857 76.3834 77.2631 77.4520 77.9504 78.1373 78.5456 87.5127 91.5725 92.4518 92.9907 274.3351 691.7376 694.5874 696.5531 697.3113 698.3418 699.4841 893.9477 894.6454 902.5308 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.706504 -0.407745 -0.419114 -0.401058 -0.753596 0.424017 0.434230 0.414523 0.438682 -0.895171 0.427537 -0.906185 0.424474 0.437499 0.431168 -0.872445 0.457805 -0.907088 0.430052 -0.896238 0.432149 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2935 9.4077 9.4191 9.4011 8.7536 0.5760 0.5658 0.5855 0.5613 8.8952 0.5725 8.9062 0.5755 0.5625 0.5688 8.8724 0.5422 8.9071 0.5699 8.8962 0.5679 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7065 -0.4077 -0.4191 -0.4011 -0.7536 0.4240 0.4342 0.4145 0.4387 -0.8952 0.4275 -0.9062 0.4245 0.4375 0.4312 -0.8724 0.4578 -0.9071 0.4301 -0.8962 0.4321 3.6558 0.9988 0.9804 0.9999 1.8762 0.7970 0.8403 0.8149 0.8355 1.6330 0.8221 1.6261 0.8405 0.8365 0.8393 1.6505 0.8099 1.6286 0.8297 1.6399 0.8191 3.6558 0.9988 0.9804 0.9999 1.8762 0.7970 0.8403 0.8149 0.8355 1.6330 0.8221 1.6261 0.8405 0.8365 0.8393 1.6505 0.8099 1.6286 0.8297 1.6399 0.8191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9045 0.8734 0.9633 0.8423 0.7871 0.1136 0.1527 0.6891 0.8026 0.1561 0.6810 0.7641 0.6862 0.1368 0.7250 0.7021 0.1155 0.1525 0.6926 0.7326 0.7575 0 1 0 2 0 3 0 4 4 5 4 16 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008443595 -781.117171037492 17.07843 -18.12277 -1.04433 2.25751 -1.69157 0.56594 2.66044 -2.39013 0.27032 1.21819 3.09640 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7072,-.0649,-.0263;-1.6309,-1.4715,.0053;-1.1559,.3851,-1.245;-3.0454,.3164,.0713;-.9283,.5342,1.0684;-1.4872,.6381,1.8399;2.2513,.042,1.3307;.1832,2.6082,-.8422;1.4821,-1.9562,.7849;1.7149,-.6024,-1.8686;.8188,-.2504,-1.8707;2.8901,1.1398,.0173;2.1948,1.8166,.0539;1.6405,-1.3837,-1.2826;2.6124,.5623,-.7194;.4814,2.7393,.0605;-.021,2.0539,.5386;1.6947,-.5466,1.8815;.7996,-.209,1.7296;1.2147,-2.5499,.0508;.2579,-2.4402,.0163; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 666.3275472124 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 2.173e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.028 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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7.8010 8.8784 9.3040 10.3978 10.7390 11.2009 11.3545 11.8562 12.4146 12.5897 12.6292 12.9265 14.3833 16.0372 16.8812 17.8474 18.8683 26.0546 26.4160 27.1795 27.7959 27.9796 28.3136 29.1292 29.5338 29.7817 30.0500 30.3127 30.6132 31.1957 31.5718 31.8843 32.4910 32.7834 33.0488 33.5617 33.6644 34.4384 34.6521 34.9053 35.1562 35.3817 36.1773 36.3292 36.6462 36.8640 36.9636 37.4709 37.9511 38.4812 38.7775 39.0613 39.2779 40.4803 41.0642 41.1655 41.5440 42.3217 42.5476 43.2995 44.1101 45.8280 46.6377 48.8927 49.5821 50.0854 50.5135 51.8670 51.8797 51.9283 52.0307 52.1837 52.3404 52.4762 52.5983 52.7901 52.8275 52.8764 52.9671 53.0956 53.3419 53.5790 53.9508 54.3420 54.3746 54.9628 55.7555 56.3676 56.7562 58.1119 58.2047 58.5487 59.2945 60.5324 65.7500 69.3961 70.1511 70.6237 71.0299 72.0116 72.3472 72.8755 73.7908 74.9859 76.3832 77.2648 77.4566 77.9469 78.1371 78.5438 87.5123 91.5729 92.4523 92.9920 274.3355 691.7384 694.5907 696.5514 697.3105 698.3396 699.4818 893.9477 894.6466 902.5311 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.706535 -0.407743 -0.419102 -0.401060 -0.753631 0.424031 0.434215 0.414525 0.438669 -0.895190 0.427556 -0.906182 0.424462 0.437489 0.431178 -0.872428 0.457777 -0.907063 0.430054 -0.896260 0.432167 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2935 9.4077 9.4191 9.4011 8.7536 0.5760 0.5658 0.5855 0.5613 8.8952 0.5724 8.9062 0.5755 0.5625 0.5688 8.8724 0.5422 8.9071 0.5699 8.8963 0.5678 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7065 -0.4077 -0.4191 -0.4011 -0.7536 0.4240 0.4342 0.4145 0.4387 -0.8952 0.4276 -0.9062 0.4245 0.4375 0.4312 -0.8724 0.4578 -0.9071 0.4301 -0.8963 0.4322 3.6557 0.9988 0.9804 0.9999 1.8761 0.7970 0.8403 0.8149 0.8355 1.6330 0.8221 1.6261 0.8406 0.8365 0.8393 1.6505 0.8099 1.6286 0.8297 1.6399 0.8191 3.6557 0.9988 0.9804 0.9999 1.8761 0.7970 0.8403 0.8149 0.8355 1.6330 0.8221 1.6261 0.8406 0.8365 0.8393 1.6505 0.8099 1.6286 0.8297 1.6399 0.8191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9045 0.8734 0.9633 0.8423 0.7871 0.1136 0.1528 0.6891 0.8026 0.1561 0.6810 0.7640 0.6862 0.1368 0.7250 0.7021 0.1155 0.1525 0.6926 0.7326 0.7575 0 1 0 2 0 3 0 4 4 5 4 16 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008443878 -781.117167492127 17.07858 -18.12177 -1.04318 2.25752 -1.69157 0.56595 2.66212 -2.39014 0.27198 1.21758 3.09485 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7072,-.0649,-.0262;-1.6306,-1.4715,.0052;-1.1562,.3853,-1.245;-3.0455,.316,.0715;-.9284,.5343,1.0685;-1.4875,.6384,1.8398;2.2514,.0416,1.3306;.1834,2.6084,-.8421;1.4816,-1.9564,.7854;1.7149,-.6024,-1.8687;.819,-.2503,-1.8708;2.8899,1.1396,.0174;2.1949,1.8168,.0533;1.6404,-1.3838,-1.2827;2.6127,.5621,-.7194;.4816,2.7392,.0606;-.0213,2.054,.5386;1.6947,-.5466,1.8817;.7997,-.2087,1.73;1.215,-2.5498,.0508;.2582,-2.4404,.0157; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 666.3234119196 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 2.173e-02 Time for diagonalization 0.017 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 0.034 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7072,-.0649,-.0262;-1.6306,-1.4715,.0052;-1.1562,.3853,-1.245;-3.0455,.316,.0715;-.9284,.5343,1.0685;-1.4875,.6384,1.8398;2.2514,.0416,1.3306;.1834,2.6084,-.8421;1.4816,-1.9564,.7854;1.7149,-.6024,-1.8687;.819,-.2503,-1.8708;2.8899,1.1396,.0174;2.1949,1.8168,.0533;1.6404,-1.3838,-1.2827;2.6127,.5621,-.7194;.4816,2.7392,.0606;-.0213,2.054,.5386;1.6947,-.5466,1.8817;.7997,-.2087,1.73;1.215,-2.5498,.0508;.2582,-2.4404,.0157; -781.18580190 666.32341192 -1447.50921382 -2425.54849440 978.03928058 -1557.75775262 776.57195072 2.00594131 46.000028163731 46.000028163731 92.000056327462 -49.182450299417 -4.180027258278 -53.362477557695 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 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7.8009 8.8797 9.3036 10.3980 10.7398 11.2018 11.3552 11.8565 12.4158 12.5896 12.6300 12.9278 14.3825 16.0380 16.8816 17.8475 18.8686 26.0548 26.4165 27.1802 27.7973 27.9801 28.3142 29.1290 29.5335 29.7818 30.0508 30.3130 30.6144 31.1957 31.5722 31.8843 32.4923 32.7834 33.0516 33.5625 33.6646 34.4379 34.6527 34.9046 35.1573 35.3818 36.1778 36.3297 36.6465 36.8653 36.9638 37.4713 37.9501 38.4815 38.7770 39.0614 39.2783 40.4806 41.0638 41.1660 41.5435 42.3208 42.5479 43.2980 44.1100 45.8273 46.6352 48.8917 49.5829 50.0873 50.5135 51.8673 51.8801 51.9283 52.0316 52.1839 52.3407 52.4763 52.5987 52.7916 52.8289 52.8780 52.9675 53.0958 53.3423 53.5791 53.9525 54.3431 54.3764 54.9622 55.7571 56.3668 56.7560 58.1127 58.2037 58.5485 59.2941 60.5331 65.7514 69.3947 70.1518 70.6229 71.0303 72.0132 72.3480 72.8765 73.7940 74.9865 76.3845 77.2633 77.4542 77.9504 78.1379 78.5471 87.5131 91.5712 92.4529 92.9929 274.3357 691.7386 694.5885 696.5531 697.3103 698.3414 699.4831 893.9486 894.6463 902.5303 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.706522 -0.407749 -0.419109 -0.401077 -0.753603 0.424020 0.434242 0.414525 0.438687 -0.895210 0.427555 -0.906187 0.424472 0.437510 0.431184 -0.872450 0.457798 -0.907075 0.430052 -0.896258 0.432151 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2935 9.4077 9.4191 9.4011 8.7536 0.5760 0.5658 0.5855 0.5613 8.8952 0.5724 8.9062 0.5755 0.5625 0.5688 8.8724 0.5422 8.9071 0.5699 8.8963 0.5678 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7065 -0.4077 -0.4191 -0.4011 -0.7536 0.4240 0.4342 0.4145 0.4387 -0.8952 0.4276 -0.9062 0.4245 0.4375 0.4312 -0.8724 0.4578 -0.9071 0.4301 -0.8963 0.4322 3.6557 0.9988 0.9804 0.9999 1.8761 0.7971 0.8403 0.8149 0.8355 1.6330 0.8221 1.6261 0.8405 0.8364 0.8393 1.6505 0.8099 1.6286 0.8297 1.6399 0.8191 3.6557 0.9988 0.9804 0.9999 1.8761 0.7971 0.8403 0.8149 0.8355 1.6330 0.8221 1.6261 0.8405 0.8364 0.8393 1.6505 0.8099 1.6286 0.8297 1.6399 0.8191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9045 0.8734 0.9632 0.8423 0.7871 0.1136 0.1528 0.6891 0.8026 0.1561 0.6810 0.7640 0.6861 0.1367 0.7249 0.7021 0.1156 0.1525 0.6926 0.7326 0.7575 0 1 0 2 0 3 0 4 4 5 4 16 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008443422 -781.117167803914 17.07887 -18.12203 -1.04316 2.25837 -1.69198 0.56638 2.66089 -2.38995 0.27093 1.21753 3.09472 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7072,-.0649,-.0262;-1.6306,-1.4715,.0052;-1.1562,.3853,-1.245;-3.0455,.316,.0715;-.9284,.5343,1.0685;-1.4875,.6384,1.8398;2.2514,.0416,1.3306;.1834,2.6084,-.8421;1.4816,-1.9564,.7854;1.7149,-.6024,-1.8687;.819,-.2503,-1.8708;2.8899,1.1396,.0174;2.1949,1.8168,.0533;1.6404,-1.3838,-1.2827;2.6127,.5621,-.7194;.4816,2.7392,.0606;-.0213,2.054,.5386;1.6947,-.5466,1.8817;.7997,-.2087,1.73;1.215,-2.5498,.0508;.2582,-2.4404,.0157; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 666.3234119196 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 2.173e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7072,-.0649,-.0262;-1.6306,-1.4715,.0052;-1.1562,.3853,-1.245;-3.0455,.316,.0715;-.9284,.5343,1.0685;-1.4875,.6384,1.8398;2.2514,.0416,1.3306;.1834,2.6084,-.8421;1.4816,-1.9564,.7854;1.7149,-.6024,-1.8687;.819,-.2503,-1.8708;2.8899,1.1396,.0174;2.1949,1.8168,.0533;1.6404,-1.3838,-1.2827;2.6127,.5621,-.7194;.4816,2.7392,.0606;-.0213,2.054,.5386;1.6947,-.5466,1.8817;.7997,-.2087,1.73;1.215,-2.5498,.0508;.2582,-2.4404,.0157; -781.18580016 666.32341192 -1447.50921208 -2425.54844838 978.03923630 -1557.75767895 776.57187879 2.00594140 46.000028165036 46.000028165036 92.000056330072 -49.182451689775 -4.180027544246 -53.362479234021 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -677.7963 -677.6098 -677.5084 -526.7515 -526.7029 -526.3017 -526.2542 -526.1273 -526.0653 -188.1195 -31.5911 -30.3610 -30.2289 -26.8603 -26.5736 -26.3734 -26.1615 -26.1099 -25.7245 -13.4711 -12.5649 -12.2359 -12.0552 -11.9628 -11.9412 -11.8077 -11.2244 -11.1290 -9.7630 -9.1211 -8.9246 -8.8551 -8.7952 -8.5312 -8.4620 -8.3451 -8.0273 -7.9076 -7.5149 -7.2305 -6.5474 -6.3809 -6.2187 -6.1126 -5.9877 -5.8261 6.2162 7.4688 7.8009 8.8793 9.3038 10.3977 10.7397 11.2017 11.3549 11.8564 12.4156 12.5894 12.6297 12.9274 14.3822 16.0378 16.8815 17.8476 18.8685 26.0544 26.4165 27.1798 27.7970 27.9801 28.3140 29.1288 29.5336 29.7816 30.0506 30.3131 30.6141 31.1956 31.5720 31.8841 32.4923 32.7833 33.0513 33.5626 33.6644 34.4377 34.6525 34.9044 35.1572 35.3818 36.1776 36.3296 36.6463 36.8652 36.9639 37.4713 37.9502 38.4814 38.7770 39.0616 39.2783 40.4807 41.0638 41.1660 41.5435 42.3203 42.5477 43.2978 44.1096 45.8271 46.6351 48.8915 49.5829 50.0874 50.5136 51.8672 51.8799 51.9284 52.0312 52.1842 52.3407 52.4762 52.5985 52.7912 52.8285 52.8779 52.9673 53.0954 53.3422 53.5790 53.9522 54.3427 54.3760 54.9620 55.7568 56.3667 56.7559 58.1124 58.2035 58.5482 59.2940 60.5328 65.7510 69.3944 70.1516 70.6229 71.0305 72.0128 72.3478 72.8763 73.7937 74.9863 76.3842 77.2630 77.4543 77.9502 78.1377 78.5466 87.5126 91.5711 92.4530 92.9929 274.3357 691.7387 694.5897 696.5526 697.3099 698.3404 699.4827 893.9479 894.6470 902.5303 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.706524 -0.407746 -0.419113 -0.401073 -0.753624 0.424027 0.434255 0.414515 0.438686 -0.895212 0.427552 -0.906199 0.424475 0.437514 0.431190 -0.872432 0.457794 -0.907075 0.430050 -0.896259 0.432151 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2935 9.4077 9.4191 9.4011 8.7536 0.5760 0.5657 0.5855 0.5613 8.8952 0.5724 8.9062 0.5755 0.5625 0.5688 8.8724 0.5422 8.9071 0.5699 8.8963 0.5678 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7065 -0.4077 -0.4191 -0.4011 -0.7536 0.4240 0.4343 0.4145 0.4387 -0.8952 0.4276 -0.9062 0.4245 0.4375 0.4312 -0.8724 0.4578 -0.9071 0.4301 -0.8963 0.4322 3.6558 0.9988 0.9804 0.9999 1.8761 0.7970 0.8403 0.8149 0.8355 1.6330 0.8221 1.6261 0.8405 0.8364 0.8393 1.6506 0.8099 1.6286 0.8297 1.6399 0.8191 3.6558 0.9988 0.9804 0.9999 1.8761 0.7970 0.8403 0.8149 0.8355 1.6330 0.8221 1.6261 0.8405 0.8364 0.8393 1.6506 0.8099 1.6286 0.8297 1.6399 0.8191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9045 0.8734 0.9632 0.8423 0.7871 0.1136 0.1528 0.6891 0.8026 0.1561 0.6810 0.7641 0.6861 0.1367 0.7249 0.7021 0.1156 0.1525 0.6926 0.7326 0.7575 0 1 0 2 0 3 0 4 4 5 4 16 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008443422 -781.117166062457 17.07887 -18.12201 -1.04313 2.25837 -1.69199 0.56637 2.66089 -2.38988 0.27101 1.21752 3.09469