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:-.7502,.8476,-.2341;-1.2703,-.4014,.2104;-.2582,.6655,-1.5388;-1.7982,1.7892,-.2583;.3092,1.3003,.645;-.0095,2.0187,1.1918;1.2572,-.1465,1.8678;-3.5864,-.4846,.6715;2.5664,-.6553,-1.3088;.8166,-2.6336,.2383;1.2898,-2.2831,-.5439;3.1882,.5579,-.0575;2.418,1.1394,-.0988;-.0118,-2.142,.2317;2.9854,.0274,.7379;-4.2993,.1559,.6364;-3.8396,.9284,.3002;1.9353,-.8098,2.0521;1.6272,-1.5781,1.5324;2.007,-1.2387,-1.8592;1.2257,-.6963,-2.0174; 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 651.2260381836 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 2.262e-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 0.012 sec Total time needed 0.019 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:-.7502,.8476,-.2341;-1.2703,-.4014,.2104;-.2582,.6655,-1.5388;-1.7982,1.7892,-.2583;.3092,1.3003,.645;-.0095,2.0187,1.1918;1.2572,-.1465,1.8678;-3.5864,-.4846,.6715;2.5664,-.6553,-1.3088;.8166,-2.6336,.2383;1.2898,-2.2831,-.5439;3.1882,.5579,-.0575;2.418,1.1394,-.0988;-.0118,-2.142,.2317;2.9854,.0274,.7379;-4.2993,.1559,.6364;-3.8396,.9284,.3002;1.9353,-.8098,2.0521;1.6272,-1.5781,1.5324;2.007,-1.2387,-1.8592;1.2257,-.6963,-2.0174; -781.17385923 651.22603818 -1432.39989741 -2395.08596285 962.68606544 -1557.75818036 776.58432113 2.00590990 46.000014553452 46.000014553452 92.000029106904 -49.181532950633 -4.175129848271 -53.356662798905 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 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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 0.0000 -677.8341 -677.7997 -677.7417 -526.5200 -526.4583 -526.4330 -526.4043 -526.3244 -526.3070 -188.1781 -31.6878 -30.4422 -30.3732 -26.8162 -26.4561 -26.4328 -26.3743 -26.1959 -25.9903 -13.4969 -12.3773 -12.2157 -12.1303 -12.1114 -12.0502 -11.9468 -11.3230 -11.2080 -9.7528 -9.2148 -9.0356 -9.0168 -8.8148 -8.6783 -8.5286 -8.3507 -8.1594 -7.9775 -7.6844 -7.2189 -6.4109 -6.3057 -6.2700 -6.2174 -6.2071 -6.0500 6.3688 7.5575 7.7183 8.5151 8.8580 9.4835 10.0430 10.4311 11.3665 11.5976 12.0416 12.4344 12.5022 12.8427 14.1713 16.4429 16.7809 17.8868 18.7821 25.8322 27.0063 27.1322 27.2733 27.6759 28.4928 28.9814 29.4554 29.6019 29.8434 30.3992 30.4572 30.6217 31.2666 31.5030 31.9820 32.1445 32.6304 32.6414 33.5430 33.6892 34.0992 34.4470 34.5932 34.6580 35.5350 35.8026 36.3840 36.6887 37.1012 37.3547 37.7732 38.3513 38.7349 39.2881 39.3955 39.9610 40.3362 40.9314 41.2440 41.9137 42.8221 44.0142 44.1619 45.3038 46.1906 48.6742 49.4286 49.6774 50.7773 51.2126 51.6923 51.8036 51.8132 52.0783 52.4203 52.5245 52.6299 52.6580 52.7141 52.7458 52.9465 53.0044 53.1150 53.5948 53.6791 54.0008 54.4973 54.6847 55.0179 55.5444 56.2872 57.0331 57.6380 57.9761 58.6502 60.6295 66.6457 68.2883 69.3922 69.7084 70.5666 71.0775 71.4158 72.8896 73.2834 75.2521 76.4209 76.6124 77.0972 77.6192 77.7577 77.9972 87.3836 91.0105 92.3906 92.8462 274.2303 691.3598 693.0468 695.9533 696.2367 697.7394 698.7947 893.6065 894.3617 902.0618 -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 0.696158 -0.426487 -0.404589 -0.420398 -0.736879 0.418703 0.429250 0.420560 0.435636 -0.892449 0.437218 -0.885590 0.432772 0.429780 0.432219 -0.870373 0.425794 -0.897263 0.433467 -0.892949 0.435422 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 4.3038 9.4265 9.4046 9.4204 8.7369 0.5813 0.5707 0.5794 0.5644 8.8924 0.5628 8.8856 0.5672 0.5702 0.5678 8.8704 0.5742 8.8973 0.5665 8.8929 0.5646 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 0.6962 -0.4265 -0.4046 -0.4204 -0.7369 0.4187 0.4293 0.4206 0.4356 -0.8924 0.4372 -0.8856 0.4328 0.4298 0.4322 -0.8704 0.4258 -0.8973 0.4335 -0.8929 0.4354 3.6683 0.9756 1.0015 0.9796 1.8758 0.8021 0.8249 0.8176 0.8363 1.6399 0.8359 1.6504 0.8144 0.8198 0.8393 1.5972 0.8171 1.6353 0.8388 1.6440 0.8173 3.6683 0.9756 1.0015 0.9796 1.8758 0.8021 0.8249 0.8176 0.8363 1.6399 0.8359 1.6504 0.8144 0.8198 0.8393 1.5972 0.8171 1.6353 0.8388 1.6440 0.8173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8510 0.9015 0.9003 0.9294 0.7902 0.7486 0.7927 0.1436 0.6947 0.6894 0.7618 0.1416 0.1482 0.7634 0.7003 0.1419 0.7827 0.6996 0.7524 0 1 0 2 0 3 0 4 4 5 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.007856317 -781.108681049500 9.34411 -9.41685 -0.07274 -6.27742 7.23921 0.96179 4.21929 -4.01519 0.20410 0.98589 2.50594 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:-.7514,.8472,-.2342;-1.2734,-.4008,.2102;-.2599,.6633,-1.5389;-1.7984,1.7895,-.2597;.3092,1.2969,.6452;-.0064,2.0179,1.1895;1.2555,-.1448,1.8681;-3.5848,-.4852,.6718;2.5687,-.6491,-1.3128;.8183,-2.6327,.2387;1.2871,-2.2833,-.5463;3.1887,.5587,-.0562;2.4178,1.1379,-.0958;-.0114,-2.1438,.2337;2.9859,.023,.7354;-4.2973,.1563,.6379;-3.8373,.9281,.2997;1.9347,-.8079,2.0503;1.6232,-1.5771,1.5344;2.007,-1.2375,-1.8551;1.2264,-.6955,-2.0174; 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 651.4009666516 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 2.261e-02 Time for diagonalization 0.018 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 0.032 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:-.7514,.8472,-.2342;-1.2734,-.4008,.2102;-.2599,.6633,-1.5389;-1.7984,1.7895,-.2597;.3092,1.2969,.6452;-.0064,2.0179,1.1895;1.2555,-.1448,1.8681;-3.5848,-.4852,.6718;2.5687,-.6491,-1.3128;.8183,-2.6327,.2387;1.2871,-2.2833,-.5463;3.1887,.5587,-.0562;2.4178,1.1379,-.0958;-.0114,-2.1438,.2337;2.9859,.023,.7354;-4.2973,.1563,.6379;-3.8373,.9281,.2997;1.9347,-.8079,2.0503;1.6232,-1.5771,1.5344;2.007,-1.2375,-1.8551;1.2264,-.6955,-2.0174; -781.17394850 651.40096665 -1432.57491515 -2395.44656660 962.87165144 -1557.76246729 776.58851878 2.00590458 46.000016900600 46.000016900600 92.000033801199 -49.182199670298 -4.175266006447 -53.357465676744 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 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7.5654 7.7236 8.5197 8.8696 9.4865 10.0498 10.4466 11.3757 11.6108 12.0425 12.4312 12.5189 12.8456 14.1758 16.4433 16.7802 17.8883 18.7832 25.8268 27.0087 27.1351 27.2764 27.6925 28.4953 28.9778 29.4604 29.6023 29.8431 30.4039 30.4700 30.6218 31.2736 31.5027 31.9886 32.1619 32.6374 32.6572 33.5505 33.6980 34.0999 34.4673 34.5957 34.6607 35.5334 35.8048 36.3958 36.6908 37.1078 37.3610 37.7876 38.3478 38.7405 39.3034 39.4036 39.9708 40.3440 40.9368 41.2525 41.9154 42.8368 43.9976 44.1631 45.2984 46.1606 48.6640 49.4439 49.6918 50.7774 51.2133 51.6968 51.8093 51.8151 52.0788 52.4240 52.5308 52.6452 52.6663 52.7205 52.7564 52.9475 53.0022 53.1180 53.6021 53.6923 54.0109 54.5073 54.6884 55.0161 55.5527 56.2810 57.0352 57.6172 57.9810 58.6565 60.6455 66.6490 68.2972 69.3948 69.7036 70.5588 71.1040 71.4185 72.9258 73.2938 75.2549 76.4363 76.6036 77.0868 77.6318 77.7681 78.0676 87.3907 91.0062 92.3998 92.8580 274.2387 691.3758 693.0535 695.9637 696.2294 697.7469 698.8053 893.6148 894.3679 902.0657 -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 0.696000 -0.426427 -0.404608 -0.420211 -0.736861 0.418738 0.429281 0.420536 0.435806 -0.892550 0.437763 -0.886001 0.432670 0.429549 0.432554 -0.870507 0.425813 -0.897533 0.433657 -0.893093 0.435424 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 4.3040 9.4264 9.4046 9.4202 8.7369 0.5813 0.5707 0.5795 0.5642 8.8926 0.5622 8.8860 0.5673 0.5705 0.5674 8.8705 0.5742 8.8975 0.5663 8.8931 0.5646 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 0.6960 -0.4264 -0.4046 -0.4202 -0.7369 0.4187 0.4293 0.4205 0.4358 -0.8926 0.4378 -0.8860 0.4327 0.4295 0.4326 -0.8705 0.4258 -0.8975 0.4337 -0.8931 0.4354 3.6685 0.9755 1.0014 0.9800 1.8760 0.8020 0.8249 0.8177 0.8362 1.6398 0.8354 1.6501 0.8146 0.8198 0.8391 1.5971 0.8171 1.6352 0.8386 1.6439 0.8172 3.6685 0.9755 1.0014 0.9800 1.8760 0.8020 0.8249 0.8177 0.8362 1.6398 0.8354 1.6501 0.8146 0.8198 0.8391 1.5971 0.8171 1.6352 0.8386 1.6439 0.8172 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8512 0.9015 0.9005 0.9291 0.7901 0.7485 0.7926 0.1437 0.6946 0.6890 0.7622 0.1416 0.1481 0.7634 0.7000 0.1420 0.7826 0.6995 0.7524 0 1 0 2 0 3 0 4 4 5 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.007859171 -781.108686720629 9.35350 -9.42728 -0.07379 -6.27601 7.23458 0.95857 4.21501 -4.02032 0.19469 0.98092 2.49330 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:-.753,.8457,-.235;-1.276,-.4017,.2093;-.2621,.6613,-1.5399;-1.7988,1.789,-.2612;.3084,1.293,.645;-.0035,2.0181,1.1855;1.2554,-.1434,1.8643;-3.5822,-.4854,.6735;2.5683,-.6497,-1.3101;.8167,-2.6332,.2373;1.2897,-2.2782,-.5428;3.1888,.5581,-.0545;2.4189,1.1375,-.0928;-.0119,-2.1428,.2331;2.9851,.0203,.7353;-4.2947,.1564,.6392;-3.8341,.928,.3006;1.9321,-.8083,2.0507;1.6231,-1.5757,1.5308;2.0063,-1.2351,-1.8552;1.2255,-.6928,-2.0144; 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 651.5598433572 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 2.259e-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 0.017 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:-.753,.8457,-.235;-1.276,-.4017,.2093;-.2621,.6613,-1.5399;-1.7988,1.789,-.2612;.3084,1.293,.645;-.0035,2.0181,1.1855;1.2554,-.1434,1.8643;-3.5822,-.4854,.6735;2.5683,-.6497,-1.3101;.8167,-2.6332,.2373;1.2897,-2.2782,-.5428;3.1888,.5581,-.0545;2.4189,1.1375,-.0928;-.0119,-2.1428,.2331;2.9851,.0203,.7353;-4.2947,.1564,.6392;-3.8341,.928,.3006;1.9321,-.8083,2.0507;1.6231,-1.5757,1.5308;2.0063,-1.2351,-1.8552;1.2255,-.6928,-2.0144; -781.17405905 651.55984336 -1432.73390241 -2395.74634327 963.01244087 -1557.76539536 776.59133631 2.00590107 46.000020204443 46.000020204443 92.000040408887 -49.182471284492 -4.175354212739 -53.357825497232 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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7.7225 8.5229 8.8705 9.4881 10.0558 10.4417 11.3745 11.6121 12.0403 12.4345 12.5188 12.8466 14.1757 16.4353 16.7757 17.8889 18.7785 25.8277 27.0092 27.1303 27.2766 27.6823 28.4932 28.9790 29.4560 29.6069 29.8419 30.4064 30.4740 30.6227 31.2696 31.5105 31.9766 32.1603 32.6304 32.6494 33.5496 33.7066 34.1037 34.4733 34.6071 34.6645 35.5376 35.8024 36.3930 36.6855 37.1072 37.3625 37.7855 38.3343 38.7411 39.3096 39.4061 39.9772 40.3493 40.9293 41.2555 41.8914 42.8504 44.0212 44.1838 45.3049 46.2064 48.6520 49.4485 49.6864 50.7832 51.2123 51.6907 51.8068 51.8131 52.0758 52.4169 52.5236 52.6458 52.6611 52.7247 52.7549 52.9554 52.9997 53.1178 53.6059 53.6761 54.0070 54.5198 54.6866 55.0101 55.5538 56.2963 57.0273 57.6202 57.9990 58.6454 60.6477 66.6397 68.2871 69.4115 69.7031 70.5502 71.1203 71.4330 72.9201 73.2914 75.2477 76.4602 76.6003 77.1164 77.6355 77.7839 78.0398 87.3939 91.0084 92.4041 92.8569 274.2396 691.3803 693.0642 695.9687 696.2459 697.7593 698.8214 893.6113 894.3694 902.0654 -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 0.696056 -0.426204 -0.404500 -0.419896 -0.737028 0.418922 0.429427 0.420542 0.435637 -0.892452 0.437450 -0.885759 0.432545 0.429693 0.432228 -0.870639 0.425812 -0.897657 0.433262 -0.893110 0.435671 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 4.3039 9.4262 9.4045 9.4199 8.7370 0.5811 0.5706 0.5795 0.5644 8.8925 0.5626 8.8858 0.5675 0.5703 0.5678 8.8706 0.5742 8.8977 0.5667 8.8931 0.5643 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 0.6961 -0.4262 -0.4045 -0.4199 -0.7370 0.4189 0.4294 0.4205 0.4356 -0.8925 0.4374 -0.8858 0.4325 0.4297 0.4322 -0.8706 0.4258 -0.8977 0.4333 -0.8931 0.4357 3.6684 0.9758 1.0016 0.9804 1.8761 0.8018 0.8249 0.8178 0.8364 1.6399 0.8358 1.6502 0.8147 0.8197 0.8394 1.5970 0.8172 1.6351 0.8390 1.6440 0.8172 3.6684 0.9758 1.0016 0.9804 1.8761 0.8018 0.8249 0.8178 0.8364 1.6399 0.8358 1.6502 0.8147 0.8197 0.8394 1.5970 0.8172 1.6351 0.8390 1.6440 0.8172 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8512 0.9013 0.9009 0.9285 0.7900 0.7479 0.7924 0.1437 0.6947 0.6888 0.7621 0.1420 0.1486 0.7635 0.7000 0.1424 0.7825 0.6995 0.7519 0 1 0 2 0 3 0 4 4 5 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.007866784 -781.108693102252 9.37485 -9.44049 -0.06564 -6.25958 7.22981 0.97023 4.22284 -4.02882 0.19402 0.99162 2.52049 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:-.7538,.8437,-.2364;-1.2759,-.4041,.2076;-.2633,.6608,-1.5417;-1.7987,1.7877,-.2616;.3077,1.2906,.644;-.002,2.0191,1.1814;1.2543,-.1435,1.8633;-3.5801,-.4851,.6754;2.5675,-.65,-1.3077;.8167,-2.6309,.237;1.2882,-2.277,-.5447;3.1899,.5565,-.0535;2.4211,1.1378,-.0927;-.0138,-2.1437,.2315;2.9868,.0236,.7397;-4.2927,.1564,.6408;-3.8321,.9278,.3022;1.9315,-.8081,2.0494;1.6209,-1.5766,1.532;2.0058,-1.2332,-1.8552;1.2246,-.6908,-2.0125; 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 651.7052919279 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 2.258e-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 0.015 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 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:-.7538,.8437,-.2364;-1.2759,-.4041,.2076;-.2633,.6608,-1.5417;-1.7987,1.7877,-.2616;.3077,1.2906,.644;-.002,2.0191,1.1814;1.2543,-.1435,1.8633;-3.5801,-.4851,.6754;2.5675,-.65,-1.3077;.8167,-2.6309,.237;1.2882,-2.277,-.5447;3.1899,.5565,-.0535;2.4211,1.1378,-.0927;-.0138,-2.1437,.2315;2.9868,.0236,.7397;-4.2927,.1564,.6408;-3.8321,.9278,.3022;1.9315,-.8081,2.0494;1.6209,-1.5766,1.532;2.0058,-1.2332,-1.8552;1.2246,-.6908,-2.0125; -781.17414463 651.70529193 -1432.87943656 -2396.04474623 963.16530967 -1557.76509751 776.59095288 2.00590168 46.000018492010 46.000018492010 92.000036984021 -49.182490634470 -4.175425873281 -53.357916507752 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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-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 0.696150 -0.426077 -0.404473 -0.419780 -0.737105 0.418838 0.429474 0.420532 0.435810 -0.892606 0.437481 -0.885750 0.432266 0.429714 0.432531 -0.870688 0.425813 -0.897985 0.433533 -0.893381 0.435703 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 4.3039 9.4261 9.4045 9.4198 8.7371 0.5812 0.5705 0.5795 0.5642 8.8926 0.5625 8.8857 0.5677 0.5703 0.5675 8.8707 0.5742 8.8980 0.5665 8.8934 0.5643 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 0.6961 -0.4261 -0.4045 -0.4198 -0.7371 0.4188 0.4295 0.4205 0.4358 -0.8926 0.4375 -0.8857 0.4323 0.4297 0.4325 -0.8707 0.4258 -0.8980 0.4335 -0.8934 0.4357 3.6683 0.9760 1.0017 0.9806 1.8760 0.8019 0.8249 0.8179 0.8362 1.6398 0.8358 1.6502 0.8149 0.8197 0.8392 1.5970 0.8172 1.6349 0.8388 1.6439 0.8173 3.6683 0.9760 1.0017 0.9806 1.8760 0.8019 0.8249 0.8179 0.8362 1.6398 0.8358 1.6502 0.8149 0.8197 0.8392 1.5970 0.8172 1.6349 0.8388 1.6439 0.8173 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8512 0.9012 0.9009 0.9284 0.7900 0.7477 0.7924 0.1438 0.6944 0.6886 0.7620 0.1419 0.1488 0.7638 0.6997 0.1424 0.7824 0.6993 0.7516 0 1 0 2 0 3 0 4 4 5 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.007869699 -781.108696853605 9.37790 -9.44537 -0.06747 -6.24552 7.21806 0.97254 4.23566 -4.03771 0.19795 0.99478 2.52852 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:-.7538,.8437,-.2364;-1.2759,-.4041,.2076;-.2633,.6608,-1.5417;-1.7987,1.7877,-.2616;.3077,1.2906,.644;-.002,2.0191,1.1814;1.2543,-.1435,1.8633;-3.5801,-.4851,.6754;2.5675,-.65,-1.3077;.8167,-2.6309,.237;1.2882,-2.277,-.5447;3.1899,.5565,-.0535;2.4211,1.1378,-.0927;-.0138,-2.1437,.2315;2.9868,.0236,.7397;-4.2927,.1564,.6408;-3.8321,.9278,.3022;1.9315,-.8081,2.0494;1.6209,-1.5766,1.532;2.0058,-1.2332,-1.8552;1.2246,-.6908,-2.0125; 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 651.7052919279 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 2.258e-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 0.020 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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3.6683 0.9760 1.0017 0.9806 1.8760 0.8019 0.8249 0.8178 0.8362 1.6398 0.8358 1.6502 0.8149 0.8197 0.8392 1.5970 0.8172 1.6349 0.8388 1.6439 0.8173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8511 0.9012 0.9009 0.9284 0.7901 0.7477 0.7924 0.1438 0.6944 0.6886 0.7620 0.1419 0.1488 0.7638 0.6997 0.1424 0.7824 0.6993 0.7516 0 1 0 2 0 3 0 4 4 5 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.007869699 -781.108703649349 9.37790 -9.44533 -0.06743 -6.24552 7.21804 0.97252 4.23566 -4.03773 0.19792 0.99474 2.52844