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:-1.801,-.2693,-.0541;-1.6404,-1.634,.2868;-1.3168,-.0712,-1.357;-3.1555,.0491,.0259;-1.0173,.5865,.8552;-1.5146,.7166,1.6656;2.1959,.2352,.9953;-.0294,2.1852,.5108;1.4767,-1.8584,.8829;1.465,-.8667,-1.9592;.5526,-.5542,-1.9572;2.7779,1.0801,-.515;2.1385,1.8029,-.4615;1.4604,-1.5661,-1.2749;2.378,.429,-1.1304;.6652,2.8602,.6111;1.1439,2.5624,1.3896;1.6738,-.1835,1.7099;.7559,.0255,1.477;1.1856,-2.5516,.2595;.2241,-2.4753,.2788; 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 662.3696082017 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 2.137e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.021 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:-1.801,-.2693,-.0541;-1.6404,-1.634,.2868;-1.3168,-.0712,-1.357;-3.1555,.0491,.0259;-1.0173,.5865,.8552;-1.5146,.7166,1.6656;2.1959,.2352,.9953;-.0294,2.1852,.5108;1.4767,-1.8584,.8829;1.465,-.8667,-1.9592;.5526,-.5542,-1.9572;2.7779,1.0801,-.515;2.1385,1.8029,-.4615;1.4604,-1.5661,-1.2749;2.378,.429,-1.1304;.6652,2.8602,.6111;1.1439,2.5624,1.3896;1.6738,-.1835,1.7099;.7559,.0255,1.477;1.1856,-2.5516,.2595;.2241,-2.4753,.2788; -781.18171981 662.36960820 -1443.55132801 -2417.50487004 973.95354203 -1557.74311659 776.56139678 2.00594972 45.999946170049 45.999946170049 91.999892340099 -49.179043769313 -4.179444897294 -53.358488666607 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 -677.6745 -677.5915 -677.4270 -526.8492 -526.6932 -526.3877 -526.3248 -526.3212 -526.2660 -188.0658 -31.5235 -30.2951 -30.1661 -26.9367 -26.6734 -26.3821 -26.2880 -26.2142 -25.8755 -13.4098 -12.6481 -12.3340 -12.1823 -12.1418 -12.0748 -11.8416 -11.1584 -11.0732 -9.7816 -9.0825 -8.9189 -8.8460 -8.7814 -8.5831 -8.5458 -8.3161 -8.0190 -7.8543 -7.4416 -7.1976 -6.7081 -6.3660 -6.3300 -6.2285 -6.1379 -5.9815 6.1011 7.5978 7.6467 8.7548 9.4979 10.0886 10.2439 11.0030 11.3051 11.6765 12.2653 12.5074 12.6343 12.9121 14.5896 16.0381 16.8845 17.9594 18.8804 26.0482 26.4350 27.0845 27.6712 28.1215 28.3216 28.9300 29.2643 29.5328 29.9526 30.1573 30.1886 30.9796 31.2953 31.9744 32.1868 32.2724 32.9498 34.0180 34.4026 34.6077 34.7061 35.0469 35.3609 35.6558 36.1746 36.5516 36.6672 36.9404 37.0943 37.5224 37.9016 38.4609 38.7458 38.9212 39.2017 39.7650 40.4954 41.1633 41.4769 42.1359 42.8182 43.4305 43.8540 45.7618 46.9871 48.9792 49.6643 50.2282 50.9666 51.4693 51.8199 51.8871 51.9786 52.1473 52.2891 52.4860 52.5723 52.6045 52.7341 52.8982 53.0709 53.1491 53.1616 53.2870 53.6656 53.9971 54.1215 54.7997 55.4652 56.1395 56.8670 58.2551 58.3088 58.4742 59.1795 60.4158 65.6559 69.3808 69.9464 70.5760 71.1352 71.8280 72.2487 72.6089 73.4689 74.9123 75.8948 77.0392 77.3107 77.8637 78.2503 78.4679 87.5750 91.5232 92.5672 93.1158 274.5856 691.9871 693.8274 696.1307 696.7623 698.2481 699.5398 893.9719 894.7714 902.5885 -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 0.712812 -0.416463 -0.405178 -0.399757 -0.752472 0.420438 0.428295 0.451488 0.433297 -0.899583 0.440076 -0.900955 0.415861 0.436573 0.441739 -0.867599 0.402176 -0.913449 0.427982 -0.892950 0.437670 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 4.2872 9.4165 9.4052 9.3998 8.7525 0.5796 0.5717 0.5485 0.5667 8.8996 0.5599 8.9010 0.5841 0.5634 0.5583 8.8676 0.5978 8.9134 0.5720 8.8930 0.5623 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 0.7128 -0.4165 -0.4052 -0.3998 -0.7525 0.4204 0.4283 0.4515 0.4333 -0.8996 0.4401 -0.9010 0.4159 0.4366 0.4417 -0.8676 0.4022 -0.9134 0.4280 -0.8930 0.4377 3.6456 0.9886 1.0018 1.0005 1.8805 0.7984 0.8478 0.8140 0.8370 1.6385 0.8160 1.6290 0.8403 0.8359 0.8328 1.6382 0.8263 1.6159 0.8362 1.6431 0.8177 3.6456 0.9886 1.0018 1.0005 1.8805 0.7984 0.8478 0.8140 0.8370 1.6385 0.8160 1.6290 0.8403 0.8359 0.8328 1.6382 0.8263 1.6159 0.8362 1.6431 0.8177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8824 0.8929 0.9647 0.8439 0.7890 0.1016 0.1022 0.1559 0.6897 0.7097 0.1371 0.7013 0.7434 0.6917 0.1535 0.7497 0.6790 0.1460 0.8077 0.7227 0.7461 0 1 0 2 0 3 0 4 4 5 4 7 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.008416957 -781.113153114783 17.89794 -18.50836 -0.61042 3.87170 -3.42795 0.44375 3.35570 -2.43971 0.91599 1.18683 3.01669 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:-1.7997,-.2689,-.0534;-1.6365,-1.6339,.2843;-1.3184,-.0675,-1.3566;-3.1546,.0474,.0287;-1.0162,.5856,.8558;-1.514,.7171,1.6652;2.1967,.2337,.9983;-.0293,2.1854,.5073;1.4767,-1.8592,.882;1.4634,-.8654,-1.9593;.5505,-.5545,-1.954;2.7782,1.0783,-.5161;2.14,1.8019,-.4618;1.4623,-1.5634,-1.274;2.3775,.429,-1.1329;.6682,2.8566,.6072;1.1381,2.564,1.3918;1.6721,-.1814,1.7136;.7545,.0246,1.4762;1.1851,-2.5538,.261;.2238,-2.4731,.2756; 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 662.5023925213 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 2.132e-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 0.011 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:-1.7997,-.2689,-.0534;-1.6365,-1.6339,.2843;-1.3184,-.0675,-1.3566;-3.1546,.0474,.0287;-1.0162,.5856,.8558;-1.514,.7171,1.6652;2.1967,.2337,.9983;-.0293,2.1854,.5073;1.4767,-1.8592,.882;1.4634,-.8654,-1.9593;.5505,-.5545,-1.954;2.7782,1.0783,-.5161;2.14,1.8019,-.4618;1.4623,-1.5634,-1.274;2.3775,.429,-1.1329;.6682,2.8566,.6072;1.1381,2.564,1.3918;1.6721,-.1814,1.7136;.7545,.0246,1.4762;1.1851,-2.5538,.261;.2238,-2.4731,.2756; -781.18178058 662.50239252 -1443.68417311 -2417.76821485 974.08404174 -1557.75054341 776.56876283 2.00594026 45.999946806736 45.999946806736 91.999893613472 -49.179929012195 -4.179524416066 -53.359453428261 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 -677.6788 -677.5976 -677.4283 -526.8557 -526.6909 -526.3897 -526.3323 -526.3124 -526.2485 -188.0647 -31.5288 -30.2991 -30.1700 -26.9470 -26.6725 -26.3878 -26.2832 -26.2161 -25.8707 -13.4166 -12.6605 -12.3357 -12.1794 -12.1388 -12.0734 -11.8441 -11.1634 -11.0771 -9.7830 -9.0877 -8.9222 -8.8511 -8.7768 -8.5757 -8.5464 -8.3142 -8.0227 -7.8570 -7.4444 -7.2002 -6.7123 -6.3664 -6.3272 -6.2279 -6.1342 -5.9776 6.1074 7.6051 7.6448 8.7637 9.4955 10.0972 10.2474 10.9989 11.3001 11.6763 12.2633 12.5064 12.6403 12.9147 14.6038 16.0496 16.8869 17.9680 18.8884 26.0586 26.4375 27.0846 27.6735 28.1278 28.3248 28.9351 29.2504 29.5425 29.9587 30.1651 30.1904 30.9871 31.2952 31.9772 32.1842 32.2814 32.9398 34.0082 34.3970 34.6164 34.7065 35.0495 35.3601 35.6671 36.1718 36.5524 36.6597 36.9325 37.0918 37.5266 37.8978 38.4656 38.7496 38.9266 39.2001 39.7685 40.4950 41.1658 41.4746 42.1383 42.8140 43.4108 43.8473 45.7763 47.0177 48.9841 49.6717 50.2224 50.9672 51.4696 51.8148 51.8890 51.9739 52.1445 52.2947 52.4822 52.5735 52.6099 52.7394 52.9030 53.0796 53.1533 53.1631 53.2959 53.6739 54.0198 54.1142 54.8108 55.4628 56.1526 56.8649 58.2661 58.3214 58.4821 59.1833 60.4200 65.6895 69.3875 69.9376 70.5823 71.1476 71.8336 72.2419 72.6326 73.4575 74.9246 75.9195 77.0503 77.3181 77.8585 78.2517 78.4666 87.5981 91.5320 92.5785 93.1166 274.5980 692.0066 693.8196 696.1208 696.7723 698.2613 699.5295 893.9713 894.7741 902.5939 -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 0.712257 -0.416367 -0.405001 -0.399793 -0.752149 0.420595 0.428140 0.451702 0.432854 -0.899323 0.440263 -0.901421 0.416200 0.436180 0.441534 -0.867809 0.402562 -0.913526 0.428197 -0.892929 0.437834 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 4.2877 9.4164 9.4050 9.3998 8.7521 0.5794 0.5719 0.5483 0.5671 8.8993 0.5597 8.9014 0.5838 0.5638 0.5585 8.8678 0.5974 8.9135 0.5718 8.8929 0.5622 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 0.7123 -0.4164 -0.4050 -0.3998 -0.7521 0.4206 0.4281 0.4517 0.4329 -0.8993 0.4403 -0.9014 0.4162 0.4362 0.4415 -0.8678 0.4026 -0.9135 0.4282 -0.8929 0.4378 3.6463 0.9888 1.0020 1.0005 1.8809 0.7983 0.8478 0.8138 0.8374 1.6387 0.8159 1.6284 0.8400 0.8362 0.8329 1.6383 0.8260 1.6157 0.8360 1.6429 0.8177 3.6463 0.9888 1.0020 1.0005 1.8809 0.7983 0.8478 0.8138 0.8374 1.6387 0.8159 1.6284 0.8400 0.8362 0.8329 1.6383 0.8260 1.6157 0.8360 1.6429 0.8177 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8820 0.8930 0.9647 0.8448 0.7889 0.1012 0.1023 0.1554 0.6904 0.7099 0.1367 0.7020 0.7431 0.6923 0.1534 0.7494 0.6793 0.1458 0.8075 0.7224 0.7455 0 1 0 2 0 3 0 4 4 5 4 7 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.008420068 -781.113181153406 17.88600 -18.50379 -0.61779 3.87289 -3.41904 0.45385 3.35127 -2.43672 0.91454 1.19333 3.03320 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:-1.7967,-.2684,-.0522;-1.6273,-1.6347,.2774;-1.323,-.0595,-1.3565;-3.1526,.0428,.0363;-1.0132,.582,.8571;-1.5128,.7187,1.6638;2.1974,.2369,1.007;-.0224,2.1801,.4906;1.4754,-1.868,.8875;1.4583,-.8597,-1.9601;.544,-.5523,-1.948;2.7836,1.0739,-.5197;2.1463,1.7974,-.4572;1.4626,-1.5603,-1.2787;2.3773,.428,-1.1365;.6639,2.8586,.6058;1.1287,2.566,1.3912;1.6694,-.1794,1.7193;.7521,.028,1.4801;1.1844,-2.5558,.2607;.2231,-2.472,.2711; 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 662.5962013812 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 2.123e-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 0.011 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:-1.7967,-.2684,-.0522;-1.6273,-1.6347,.2774;-1.323,-.0595,-1.3565;-3.1526,.0428,.0363;-1.0132,.582,.8571;-1.5128,.7187,1.6638;2.1974,.2369,1.007;-.0224,2.1801,.4906;1.4754,-1.868,.8875;1.4583,-.8597,-1.9601;.544,-.5523,-1.948;2.7836,1.0739,-.5197;2.1463,1.7974,-.4572;1.4626,-1.5603,-1.2787;2.3773,.428,-1.1365;.6639,2.8586,.6058;1.1287,2.566,1.3912;1.6694,-.1794,1.7193;.7521,.028,1.4801;1.1844,-2.5558,.2607;.2231,-2.472,.2711; -781.18172402 662.59620138 -1443.77792541 -2417.94165695 974.16373155 -1557.76079211 776.57906808 2.00592683 45.999949338967 45.999949338967 91.999898677934 -49.181355323172 -4.179553202413 -53.360908525585 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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7.6498 8.7650 9.4923 10.1005 10.2392 10.9912 11.2984 11.6674 12.2385 12.5002 12.6514 12.9146 14.6293 16.0816 16.8914 17.9804 18.9013 26.0707 26.4580 27.0790 27.6836 28.1144 28.3429 28.9383 29.2581 29.5589 29.9595 30.1668 30.1938 30.9649 31.2721 31.9686 32.1818 32.2720 32.9245 33.9848 34.3498 34.5912 34.7109 35.0578 35.3513 35.6665 36.1718 36.5255 36.6459 36.9134 37.0827 37.5416 37.8985 38.4810 38.7457 38.9303 39.2005 39.8061 40.5031 41.1769 41.4690 42.1321 42.7974 43.3780 43.8391 45.7703 47.0278 48.9926 49.6805 50.2108 50.9569 51.4597 51.8061 51.8878 51.9809 52.1345 52.2923 52.4861 52.5784 52.6169 52.7429 52.9167 53.0741 53.1560 53.1646 53.3085 53.6879 54.0468 54.1307 54.8127 55.4447 56.1785 56.8653 58.2836 58.3154 58.4973 59.1827 60.4254 65.7719 69.3722 69.9231 70.5995 71.1350 71.8272 72.2326 72.6741 73.4272 74.9591 75.9557 77.0282 77.3402 77.8657 78.2921 78.4473 87.6460 91.5407 92.5947 93.1240 274.6261 692.0339 693.8265 696.0908 696.7432 698.2643 699.4898 893.9756 894.7730 902.5972 -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 0.711234 -0.416256 -0.404820 -0.400044 -0.751415 0.421160 0.427407 0.452038 0.432765 -0.899073 0.440667 -0.901229 0.415059 0.436200 0.441726 -0.867712 0.402676 -0.913748 0.428443 -0.893151 0.438074 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 4.2888 9.4163 9.4048 9.4000 8.7514 0.5788 0.5726 0.5480 0.5672 8.8991 0.5593 8.9012 0.5849 0.5638 0.5583 8.8677 0.5973 8.9137 0.5716 8.8932 0.5619 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 0.7112 -0.4163 -0.4048 -0.4000 -0.7514 0.4212 0.4274 0.4520 0.4328 -0.8991 0.4407 -0.9012 0.4151 0.4362 0.4417 -0.8677 0.4027 -0.9137 0.4284 -0.8932 0.4381 3.6475 0.9891 1.0022 1.0001 1.8819 0.7980 0.8483 0.8133 0.8372 1.6392 0.8157 1.6278 0.8410 0.8360 0.8327 1.6383 0.8259 1.6146 0.8359 1.6424 0.8179 3.6475 0.9891 1.0022 1.0001 1.8819 0.7980 0.8483 0.8133 0.8372 1.6392 0.8157 1.6278 0.8410 0.8360 0.8327 1.6383 0.8259 1.6146 0.8359 1.6424 0.8179 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8812 0.8927 0.9643 0.8471 0.7884 0.1027 0.1540 0.6922 0.7105 0.1345 0.7041 0.7423 0.6934 0.1535 0.7505 0.6791 0.1445 0.8074 0.7218 0.7445 0 1 0 2 0 3 0 4 4 5 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.008420948 -781.113188897279 17.86940 -18.48859 -0.61919 3.86542 -3.41625 0.44917 3.34529 -2.43282 0.91247 1.19070 3.02651 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:-1.7968,-.2694,-.0525;-1.6281,-1.6359,.2772;-1.3233,-.0613,-1.3571;-3.1526,.0425,.0368;-1.0126,.5809,.8564;-1.5127,.7199,1.6627;2.1969,.2334,1.0054;-.0259,2.183,.494;1.4757,-1.8682,.8879;1.4576,-.8583,-1.9602;.5435,-.5501,-1.9489;2.7845,1.075,-.5184;2.1476,1.799,-.4578;1.4606,-1.5603,-1.2802;2.3779,.4276,-1.1335;.6668,2.8564,.6019;1.1292,2.567,1.3908;1.6699,-.1779,1.7207;.7525,.0275,1.4807;1.1846,-2.5553,.2602;.2233,-2.4731,.273; 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 662.5751095061 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 2.124e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 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 0.711460 -0.416318 -0.404862 -0.400146 -0.751350 0.420996 0.427459 0.451872 0.432510 -0.899120 0.440742 -0.901552 0.415563 0.436221 0.441577 -0.867567 0.402731 -0.913823 0.428457 -0.892968 0.438118 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 4.2885 9.4163 9.4049 9.4001 8.7514 0.5790 0.5725 0.5481 0.5675 8.8991 0.5593 8.9016 0.5844 0.5638 0.5584 8.8676 0.5973 8.9138 0.5715 8.8930 0.5619 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 0.7115 -0.4163 -0.4049 -0.4001 -0.7514 0.4210 0.4275 0.4519 0.4325 -0.8991 0.4407 -0.9016 0.4156 0.4362 0.4416 -0.8676 0.4027 -0.9138 0.4285 -0.8930 0.4381 3.6472 0.9890 1.0022 1.0000 1.8820 0.7981 0.8483 0.8134 0.8374 1.6391 0.8157 1.6277 0.8406 0.8359 0.8328 1.6386 0.8259 1.6145 0.8358 1.6424 0.8178 3.6472 0.9890 1.0022 1.0000 1.8820 0.7981 0.8483 0.8134 0.8374 1.6391 0.8157 1.6277 0.8406 0.8359 0.8328 1.6386 0.8259 1.6145 0.8358 1.6424 0.8178 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8812 0.8926 0.9641 0.8470 0.7885 0.1001 0.1026 0.1541 0.6921 0.7106 0.1345 0.7044 0.7422 0.6936 0.1533 0.7500 0.6793 0.1442 0.8074 0.7220 0.7446 0 1 0 2 0 3 0 4 4 5 4 7 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.008419556 -781.113198187289 17.86626 -18.49324 -0.62698 3.87430 -3.42291 0.45139 3.35079 -2.43376 0.91703 1.19908 3.04783 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:-1.7987,-.272,-.0528;-1.6327,-1.6384,.2796;-1.3242,-.0678,-1.3583;-3.1539,.0423,.0369;-1.013,.58,.8548;-1.514,.7231,1.6604;2.1972,.2326,1.0067;-.0259,2.1834,.4956;1.4786,-1.8647,.8804;1.4567,-.8589,-1.9609;.5444,-.5457,-1.9504;2.7848,1.0752,-.5145;2.1505,1.8022,-.4586;1.4578,-1.5578,-1.2772;2.3784,.4286,-1.1306;.666,2.8593,.6021;1.1348,2.566,1.3877;1.6712,-.1779,1.7223;.7539,.0237,1.4796;1.1838,-2.5585,.2611;.2229,-2.4725,.2752; 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 662.2641692170 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 2.129e-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 0.009 sec Total time needed 0.015 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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7.6379 8.7543 9.4834 10.0903 10.2262 10.9844 11.2872 11.6559 12.2421 12.4879 12.6363 12.9046 14.6106 16.0659 16.8759 17.9721 18.8831 26.0772 26.4383 27.0780 27.6764 28.1227 28.3325 28.9526 29.2474 29.5559 29.9602 30.1585 30.1922 30.9736 31.2803 31.9609 32.1717 32.2620 32.9072 33.9881 34.3385 34.5857 34.7045 35.0465 35.3376 35.6688 36.1541 36.5281 36.6254 36.9139 37.0852 37.5170 37.9078 38.4700 38.7520 38.9240 39.1976 39.7731 40.4899 41.1672 41.4615 42.1418 42.7776 43.3796 43.8421 45.7704 47.0641 48.9760 49.6486 50.2117 50.9600 51.4660 51.8035 51.8840 51.9742 52.1385 52.2922 52.4835 52.5692 52.6088 52.7350 52.8994 53.0856 53.1496 53.1617 53.2958 53.6666 54.0298 54.1039 54.8038 55.4437 56.1585 56.8557 58.2751 58.3335 58.4927 59.1726 60.4202 65.7281 69.3539 69.8746 70.5751 71.1267 71.7926 72.2332 72.6562 73.4038 74.9296 75.9240 77.0497 77.2811 77.8376 78.2140 78.4502 87.6166 91.5211 92.5612 93.1209 274.5973 692.0092 693.8010 696.0958 696.7353 698.2664 699.4770 893.9617 894.7582 902.5747 -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 0.712376 -0.416316 -0.405174 -0.400216 -0.751739 0.420940 0.427592 0.451458 0.432008 -0.898936 0.440755 -0.901058 0.415550 0.435718 0.441281 -0.867470 0.402560 -0.913442 0.428387 -0.892513 0.438239 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 4.2876 9.4163 9.4052 9.4002 8.7517 0.5791 0.5724 0.5485 0.5680 8.8989 0.5592 8.9011 0.5844 0.5643 0.5587 8.8675 0.5974 8.9134 0.5716 8.8925 0.5618 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 0.7124 -0.4163 -0.4052 -0.4002 -0.7517 0.4209 0.4276 0.4515 0.4320 -0.8989 0.4408 -0.9011 0.4156 0.4357 0.4413 -0.8675 0.4026 -0.9134 0.4284 -0.8925 0.4382 3.6460 0.9890 1.0020 0.9999 1.8816 0.7982 0.8482 0.8138 0.8379 1.6391 0.8157 1.6281 0.8405 0.8365 0.8331 1.6384 0.8261 1.6150 0.8359 1.6429 0.8176 3.6460 0.9890 1.0020 0.9999 1.8816 0.7982 0.8482 0.8138 0.8379 1.6391 0.8157 1.6281 0.8405 0.8365 0.8331 1.6384 0.8261 1.6150 0.8359 1.6429 0.8176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8813 0.8922 0.9640 0.8464 0.7886 0.1004 0.1024 0.1540 0.6921 0.7107 0.1349 0.7043 0.7422 0.6936 0.1533 0.7502 0.6796 0.1447 0.8074 0.7223 0.7446 0 1 0 2 0 3 0 4 4 5 4 7 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.008415726 -781.113181423480 17.88943 -18.50625 -0.61682 3.90558 -3.44251 0.46307 3.34161 -2.43515 0.90646 1.19020 3.02524 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:-1.7984,-.2727,-.0527;-1.6308,-1.6392,.2787;-1.326,-.0675,-1.3587;-3.1537,.0407,.0389;-1.0119,.5792,.8539;-1.5134,.7246,1.6587;2.1977,.2351,1.0097;-.0258,2.184,.4938;1.4769,-1.8685,.8847;1.4553,-.8555,-1.9599;.5421,-.5452,-1.9502;2.7857,1.0753,-.5142;2.1514,1.8021,-.4584;1.4567,-1.558,-1.2802;2.3798,.4294,-1.1311;.6688,2.8568,.599;1.1325,2.5664,1.3882;1.6711,-.1787,1.723;.7539,.0252,1.482;1.1838,-2.5573,.2595;.2227,-2.4737,.2742; 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 662.3625489151 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 2.128e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.022 sec -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 0.712266 -0.416289 -0.405154 -0.400309 -0.751544 0.420811 0.427663 0.451483 0.432305 -0.899219 0.440819 -0.901530 0.415726 0.436049 0.441516 -0.867263 0.402571 -0.913748 0.428400 -0.892734 0.438180 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 4.2877 9.4163 9.4052 9.4003 8.7515 0.5792 0.5723 0.5485 0.5677 8.8992 0.5592 8.9015 0.5843 0.5640 0.5585 8.8673 0.5974 8.9137 0.5716 8.8927 0.5618 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 0.7123 -0.4163 -0.4052 -0.4003 -0.7515 0.4208 0.4277 0.4515 0.4323 -0.8992 0.4408 -0.9015 0.4157 0.4360 0.4415 -0.8673 0.4026 -0.9137 0.4284 -0.8927 0.4382 3.6462 0.9891 1.0019 0.9998 1.8817 0.7983 0.8481 0.8138 0.8376 1.6388 0.8157 1.6277 0.8404 0.8361 0.8328 1.6388 0.8260 1.6145 0.8358 1.6426 0.8177 3.6462 0.9891 1.0019 0.9998 1.8817 0.7983 0.8481 0.8138 0.8376 1.6388 0.8157 1.6277 0.8404 0.8361 0.8328 1.6388 0.8260 1.6145 0.8358 1.6426 0.8177 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8813 0.8922 0.9638 0.8467 0.7886 0.1003 0.1023 0.1538 0.6923 0.7108 0.1343 0.7047 0.7421 0.6938 0.1529 0.7500 0.6797 0.1442 0.8075 0.7223 0.7446 0 1 0 2 0 3 0 4 4 5 4 7 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.008414794 -781.113186292913 17.88274 -18.50663 -0.62389 3.91161 -3.44685 0.46477 3.34467 -2.43288 0.91179 1.19858 3.04656 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:-1.7984,-.2727,-.0527;-1.6308,-1.6392,.2787;-1.326,-.0675,-1.3587;-3.1537,.0407,.0389;-1.0119,.5792,.8539;-1.5134,.7246,1.6587;2.1977,.2351,1.0097;-.0258,2.184,.4938;1.4769,-1.8685,.8847;1.4553,-.8555,-1.9599;.5421,-.5452,-1.9502;2.7857,1.0753,-.5142;2.1514,1.8021,-.4584;1.4567,-1.558,-1.2802;2.3798,.4294,-1.1311;.6688,2.8568,.599;1.1325,2.5664,1.3882;1.6711,-.1787,1.723;.7539,.0252,1.482;1.1838,-2.5573,.2595;.2227,-2.4737,.2742; 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 662.3625489151 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 2.128e-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 0.013 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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7.6471 8.7644 9.4918 10.0985 10.2324 10.9877 11.2944 11.6600 12.2457 12.4911 12.6427 12.9158 14.6139 16.0723 16.8781 17.9737 18.8854 26.0849 26.4390 27.0888 27.6893 28.1348 28.3392 28.9478 29.2481 29.5573 29.9659 30.1651 30.1967 30.9811 31.2849 31.9681 32.1863 32.2732 32.9227 33.9910 34.3388 34.5907 34.7055 35.0533 35.3429 35.6730 36.1571 36.5319 36.6336 36.9169 37.0865 37.5218 37.9156 38.4747 38.7562 38.9286 39.1996 39.7789 40.4938 41.1739 41.4604 42.1431 42.7688 43.3557 43.8441 45.7589 47.0387 48.9781 49.6506 50.2086 50.9612 51.4659 51.8142 51.8872 51.9762 52.1384 52.2990 52.4840 52.5776 52.6206 52.7465 52.9048 53.0800 53.1562 53.1639 53.3095 53.6847 54.0554 54.1274 54.8134 55.4528 56.1640 56.8659 58.2787 58.3358 58.5029 59.1697 60.4242 65.7405 69.3597 69.8676 70.5679 71.1268 71.8080 72.2394 72.6731 73.4256 74.9392 75.9380 77.0341 77.2780 77.8656 78.2559 78.4485 87.6281 91.5235 92.5654 93.1236 274.6067 692.0257 693.8004 696.0928 696.7326 698.2647 699.4818 893.9651 894.7581 902.5748 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