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 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:.2606,-1.8038,.2234;1.4812,-2.3787,-.1862;-.6505,-2.8037,.5457;.5305,-1.0109,1.3735;-.2761,-.9267,-.8129;-.8894,-1.3876,-1.4006;-.9947,.3611,2.4441;2.1374,.6386,-1.9515;-3.1058,-.7269,-1.3379;-.971,3.0962,-.9733;-.2307,2.7107,-1.454;3.5933,-.5757,-1.1104;3.5614,-.0189,-.325;-.6151,3.27,-.0735;2.9946,-1.3019,-.8942;1.2893,1.0842,-1.8061;.6871,.3517,-1.5668;-1.6026,1.1061,2.4592;-2.0573,1.0404,1.5971;-3.0327,-1.628,-1.6841;-2.9599,-2.1717,-.8954;-2.3445,.8484,-.2153;-1.5637,.2728,-.3128;-2.0267,1.7074,-.5723;.0401,3.2332,1.5853;.8729,2.748,1.4757;-.5522,2.5875,2.0148;2.1306,1.3659,.8729;1.6762,.5838,1.2109;1.814,1.4246,-.0488; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1068.2382216748 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 1.935e-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 0.023 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 4 211.8008096 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57.7319 58.0473 58.6922 59.3479 60.3543 65.6362 68.3223 69.0373 69.5069 69.9350 70.1118 71.0589 71.1808 71.5557 72.3268 72.6528 73.6202 74.5672 75.6737 76.1181 76.5306 76.7077 77.1458 77.2377 77.8053 78.0550 78.7607 87.7025 91.2935 92.0276 92.4657 273.9513 690.6179 692.2663 693.1722 694.2448 695.8766 696.8261 698.1355 698.4705 699.3191 893.3222 894.3641 902.2830 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.720628 -0.403849 -0.393642 -0.421306 -0.778453 0.446544 0.424068 0.431172 0.432754 -0.894422 0.427674 -0.874032 0.415966 0.442405 0.445876 -0.902792 0.457851 -0.881117 0.441874 -0.858540 0.418941 -0.922437 0.443488 0.446517 -0.901750 0.428788 0.434184 -0.894369 0.441229 0.426751 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.2794 9.4038 9.3936 9.4213 8.7785 0.5535 0.5759 0.5688 0.5672 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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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1068.4404863030 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 1.937e-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 0.030 sec Total time needed 0.040 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 4 211.8008096 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AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:.2596,-1.8029,.2244;1.4798,-2.3801,-.1833;-.6526,-2.8014,.5482;.5295,-1.0084,1.3734;-.2753,-.9274,-.8137;-.8877,-1.3895,-1.4011;-.993,.3601,2.4419;2.1368,.6386,-1.9556;-3.1088,-.7277,-1.3351;-.9704,3.097,-.9725;-.2305,2.7111,-1.4535;3.5903,-.5742,-1.1105;3.5613,-.0192,-.3235;-.6142,3.2699,-.0726;2.9946,-1.3024,-.8928;1.2895,1.0849,-1.808;.6871,.353,-1.5661;-1.6022,1.1041,2.4584;-2.0568,1.0389,1.5963;-3.0316,-1.6275,-1.6842;-2.9583,-2.1743,-.8985;-2.3432,.8483,-.2178;-1.5607,.2744,-.3118;-2.0252,1.7087,-.5717;.0406,3.2323,1.5861;.8732,2.747,1.4752;-.5513,2.5861,2.0156;2.1336,1.3638,.8702;1.674,.5863,1.212;1.8082,1.4269,-.048; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1068.3809615532 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 1.935e-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 0.027 sec Total time needed 0.037 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 4 211.8008096 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211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:.2589,-1.8025,.2257;1.479,-2.381,-.1804;-.6547,-2.7998,.5497;.5286,-1.0075,1.3745;-.2744,-.9271,-.8131;-.8867,-1.3889,-1.4009;-.9924,.3581,2.4404;2.1356,.6409,-1.9553;-3.1063,-.7283,-1.3354;-.9699,3.0973,-.9721;-.2298,2.7119,-1.453;3.5897,-.5745,-1.1106;3.5594,-.0186,-.3244;-.6143,3.2699,-.0718;2.9939,-1.3025,-.8929;1.2875,1.0856,-1.808;.6863,.3523,-1.5679;-1.6008,1.1027,2.4584;-2.0561,1.0391,1.5965;-3.0306,-1.6283,-1.6842;-2.9591,-2.1757,-.8987;-2.3429,.849,-.2174;-1.562,.2736,-.3148;-2.0249,1.7087,-.573;.0406,3.2323,1.5868;.8736,2.7475,1.4768;-.5516,2.5855,2.015;2.1323,1.365,.8709;1.6747,.5851,1.21;1.8125,1.4263,-.0495; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1068.4473106920 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 1.933e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.031 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 4 211.8008096 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-6.6409 -6.3795 5.4418 6.4562 7.0077 7.3749 8.2838 8.6074 8.8308 9.3062 9.6317 9.8766 10.1314 10.9044 11.0382 11.2699 11.6471 11.7364 11.9902 12.1984 12.3917 12.6681 14.4708 15.6664 16.5492 17.5310 18.2889 25.2245 25.8925 26.2730 26.5640 26.7544 27.1470 27.4816 27.6502 27.8288 28.4187 28.8769 29.2026 29.2710 29.4283 29.7327 29.8367 29.9707 30.1410 30.2616 30.5549 30.7474 31.1085 31.2931 31.6981 32.0290 32.6848 33.0275 33.2120 33.4860 33.8303 33.8482 34.0682 34.5849 34.6486 34.9143 35.4274 35.6308 35.8436 36.1223 36.1947 36.6394 36.7798 37.3780 37.7153 38.0364 38.4652 38.7034 39.4607 39.8234 39.9418 40.5911 40.7243 41.2889 41.5453 42.2529 42.4147 43.5323 43.5980 44.3420 45.1953 46.3057 48.4450 49.2323 49.3765 49.9402 50.6102 50.9837 51.0257 51.3326 51.3729 51.5555 51.6138 51.7037 51.7406 51.8133 51.8776 51.9307 52.0997 52.1370 52.2031 52.2203 52.2965 52.4298 52.4678 52.6169 52.6306 52.7876 53.0340 53.3562 53.5216 53.5689 53.7584 54.3769 54.8009 55.6528 56.0230 56.6267 56.9093 57.1132 57.7295 58.0533 58.6986 59.3602 60.3568 65.6566 68.3327 69.0450 69.5042 69.9192 70.1102 71.0605 71.1764 71.5549 72.3180 72.6517 73.6264 74.5788 75.6866 76.1188 76.5161 76.7046 77.1424 77.2252 77.8023 78.0569 78.7689 87.7187 91.2964 92.0301 92.4677 273.9588 690.6215 692.2649 693.1613 694.2454 695.8841 696.8286 698.1249 698.4715 699.3237 893.3219 894.3677 902.2846 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.720412 -0.403801 -0.393779 -0.421395 -0.778078 0.446701 0.424281 0.431354 0.432924 -0.894436 0.427733 -0.874220 0.416191 0.442353 0.445744 -0.902801 0.457767 -0.881300 0.441710 -0.858827 0.419024 -0.922549 0.443503 0.446499 -0.901530 0.428590 0.434173 -0.894245 0.441249 0.426751 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.2796 9.4038 9.3938 9.4214 8.7781 0.5533 0.5757 0.5686 0.5671 8.8944 0.5723 8.8742 0.5838 0.5576 0.5543 8.9028 0.5422 8.8813 0.5583 8.8588 0.5810 8.9225 0.5565 0.5535 8.9015 0.5714 0.5658 8.8942 0.5588 0.5732 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7204 -0.4038 -0.3938 -0.4214 -0.7781 0.4467 0.4243 0.4314 0.4329 -0.8944 0.4277 -0.8742 0.4162 0.4424 0.4457 -0.9028 0.4578 -0.8813 0.4417 -0.8588 0.4190 -0.9225 0.4435 0.4465 -0.9015 0.4286 0.4342 -0.8942 0.4412 0.4268 3.6307 1.0078 1.0110 0.9869 1.8705 0.8074 0.8189 0.8294 0.8266 1.6399 0.8182 1.6409 0.8322 0.8332 0.8133 1.6531 0.8106 1.6476 0.8281 1.6435 0.8106 1.6420 0.8210 0.8306 1.6349 0.8343 0.8362 1.6481 0.8182 0.8460 3.6307 1.0078 1.0110 0.9869 1.8705 0.8074 0.8189 0.8294 0.8266 1.6399 0.8182 1.6409 0.8322 0.8332 0.8133 1.6531 0.8106 1.6476 0.8281 1.6435 0.8106 1.6420 0.8210 0.8306 1.6349 0.8343 0.8362 1.6481 0.8182 0.8460 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AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:.2589,-1.8025,.2257;1.479,-2.381,-.1804;-.6547,-2.7998,.5497;.5286,-1.0075,1.3745;-.2744,-.9271,-.8131;-.8867,-1.3889,-1.4009;-.9924,.3581,2.4404;2.1356,.6409,-1.9553;-3.1063,-.7283,-1.3354;-.9699,3.0973,-.9721;-.2298,2.7119,-1.453;3.5897,-.5745,-1.1106;3.5594,-.0186,-.3244;-.6143,3.2699,-.0718;2.9939,-1.3025,-.8929;1.2875,1.0856,-1.808;.6863,.3523,-1.5679;-1.6008,1.1027,2.4584;-2.0561,1.0391,1.5965;-3.0306,-1.6283,-1.6842;-2.9591,-2.1757,-.8987;-2.3429,.849,-.2174;-1.562,.2736,-.3148;-2.0249,1.7087,-.573;.0406,3.2323,1.5868;.8736,2.7475,1.4768;-.5516,2.5855,2.015;2.1323,1.365,.8709;1.6747,.5851,1.21;1.8125,1.4263,-.0495; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1068.4473106920 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 1.933e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 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 4 211.8008096 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