Orca 5.0.4 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.2162,-1.4564,1.1702;-.5092,-.6726,.274;-.4266,-1.4875,2.412;.361,-2.7484,.6671;1.546,-.7988,1.3063;2.0828,-1.2666,1.952;-.7678,2.1215,1.2319;2.2313,-.6394,-.2681;-1.6237,2.2156,.7778;-1.3029,2.113,-.6024;-3.0357,.0354,1.6321;-3.1253,-.4663,.8175;-2.185,1.4736,1.102;-2.3657,-.4552,2.1226;2.4808,-.4476,-1.2024;3.3828,-.7505,-1.3228;1.593,2.2073,-1.1854;1.6087,2.323,-.2213;1.9965,1.3318,-1.3317;.3816,-1.9091,-2.4472;1.1623,-1.4237,-2.1296;.1299,-2.4538,-1.6941;-1.4855,-.0758,-2.7807;-1.5957,.017,-3.7289;-.81,-.7942,-2.6419;-.9251,2.0786,-1.5912;.0916,2.1469,-1.5148;-1.1684,1.1982,-2.0592;1.0876,1.8751,1.6088;1.4077,2.2188,2.4445;1.2597,.9083,1.6101; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1113.2651495799 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 1.948e-02 Time for diagonalization 0.015 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 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.2162,-1.4564,1.1702;-.5092,-.6726,.274;-.4266,-1.4875,2.412;.361,-2.7484,.6671;1.546,-.7988,1.3063;2.0828,-1.2666,1.952;-.7678,2.1215,1.2319;2.2313,-.6394,-.2681;-1.6237,2.2156,.7778;-1.3029,2.113,-.6024;-3.0357,.0354,1.6321;-3.1253,-.4663,.8175;-2.185,1.4736,1.102;-2.3657,-.4552,2.1226;2.4808,-.4476,-1.2024;3.3828,-.7505,-1.3228;1.593,2.2073,-1.1854;1.6087,2.323,-.2213;1.9965,1.3318,-1.3317;.3816,-1.9091,-2.4472;1.1623,-1.4237,-2.1296;.1299,-2.4538,-1.6941;-1.4855,-.0758,-2.7807;-1.5957,.017,-3.7289;-.81,-.7942,-2.6419;-.9251,2.0786,-1.5912;.0916,2.1469,-1.5148;-1.1684,1.1982,-2.0592;1.0876,1.8751,1.6088;1.4077,2.2188,2.4445;1.2597,.9083,1.6101; -1010.55950479 1113.26514958 -2123.82465436 -3619.79962014 1495.97496577 -2014.96717701 1004.40767222 2.00612484 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-11.5687 -11.0943 -11.0600 -10.8869 -10.7777 -10.5997 -10.4545 -10.2928 -10.2575 -10.1686 -10.1370 2.1831 3.1099 3.3856 3.7329 3.9990 4.7006 5.0728 5.7900 6.0451 6.9002 7.0575 7.7462 7.8194 8.1350 8.3116 8.6076 9.0400 9.0889 9.6799 9.9891 10.5078 11.0551 12.3433 13.6443 14.2032 15.7152 20.4766 21.1232 22.1438 22.8178 22.9666 23.1134 23.3254 23.5026 23.6736 24.1633 24.8305 24.8875 25.2514 25.3263 25.7553 26.1116 26.2204 26.4150 26.9780 27.0781 27.3264 28.0502 28.1719 28.3701 28.3785 29.0291 29.3037 30.0226 30.2442 30.4594 30.8614 31.1092 31.1675 31.3846 31.8963 32.0443 32.1427 32.5157 32.7626 32.9088 33.3667 33.6316 33.8101 33.9550 34.6310 34.9257 35.3570 35.6183 36.1180 36.3122 36.4250 37.1286 37.5396 37.7670 37.9225 38.2508 38.4697 39.5019 40.2524 40.5182 40.9762 41.4087 45.9507 46.1800 46.4476 46.7623 46.8476 47.0573 47.3057 47.5387 47.6419 47.7438 47.7890 47.9388 47.9825 48.0745 48.1355 48.2008 48.2459 48.4293 48.4788 48.5122 48.6107 48.7502 49.0225 49.2020 49.4342 49.5850 49.8200 49.9174 50.5213 50.8037 51.1870 51.3719 52.1775 52.8639 53.1929 53.5445 53.8099 54.2005 54.2792 54.8696 56.9164 57.5120 61.6306 65.6335 66.7475 67.3437 67.5725 67.7987 68.2467 69.0082 69.2671 69.3572 70.0106 71.4659 72.3044 72.7285 73.4202 73.5718 73.6517 74.0263 74.3789 74.6316 75.9135 78.4975 79.2087 83.7881 89.0529 89.3217 89.4708 270.6933 687.7798 688.5471 690.2093 692.0479 693.4678 694.9185 695.2292 695.7097 698.4376 891.2894 892.0589 900.7478 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.710662 -0.414615 -0.395944 -0.388969 -0.780947 0.441370 0.455388 0.480387 -0.898719 0.499602 -0.831941 0.437537 0.467686 0.457760 -0.876934 0.434324 -0.884729 0.450143 0.456891 -0.870101 0.453943 0.453807 -0.879873 0.432243 0.474911 -0.903422 0.487762 0.498688 -0.879747 0.432959 0.479875 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2893 9.4146 9.3959 9.3890 8.7809 0.5586 0.5446 0.5196 8.8987 0.5004 8.8319 0.5625 0.5323 0.5422 8.8769 0.5657 8.8847 0.5499 0.5431 8.8701 0.5461 0.5462 8.8799 0.5678 0.5251 8.9034 0.5122 0.5013 8.8797 0.5670 0.5201 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7107 -0.4146 -0.3959 -0.3890 -0.7809 0.4414 0.4554 0.4804 -0.8987 0.4996 -0.8319 0.4375 0.4677 0.4578 -0.8769 0.4343 -0.8847 0.4501 0.4569 -0.8701 0.4539 0.4538 -0.8799 0.4322 0.4749 -0.9034 0.4878 0.4987 -0.8797 0.4330 0.4799 3.6544 0.9826 1.0153 1.0228 1.8626 0.7849 0.8096 0.7875 1.6742 0.7731 1.7206 0.7929 0.8095 0.7927 1.6893 0.7942 1.6828 0.8117 0.8102 1.6909 0.8105 0.7911 1.6681 0.7944 0.8024 1.6704 0.7914 0.7793 1.6793 0.7955 0.7882 3.6544 0.9826 1.0153 1.0228 1.8626 0.7849 0.8096 0.7875 1.6742 0.7731 1.7206 0.7929 0.8095 0.7927 1.6893 0.7942 1.6828 0.8117 0.8102 1.6909 0.8105 0.7911 1.6681 0.7944 0.8024 1.6704 0.7914 0.7793 1.6793 0.7955 0.7882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9066 0.9325 0.9591 0.7552 0.7764 0.1492 0.1384 0.6986 0.1066 0.6285 0.2716 0.6500 0.4988 0.7865 0.1563 0.7413 0.7908 0.1162 0.1080 0.7142 0.6930 0.2284 0.7015 0.7564 0.1846 0.7923 0.6133 0.2274 0.5607 0.5462 0.7925 0.6407 0 1 0 2 0 3 0 4 4 5 4 7 4 30 6 8 6 28 7 14 8 9 8 12 9 25 10 11 10 12 10 13 14 15 14 18 14 20 16 17 16 18 16 26 19 20 19 21 19 24 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013647894 -1010.462539198755 2.64156 -0.72452 1.91704 13.93990 -13.71942 0.22048 -10.36451 10.20449 -0.16002 1.93630 4.92168 Orca 5.0.4 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.2162,-1.4564,1.1702;-.5092,-.6726,.274;-.4266,-1.4875,2.412;.361,-2.7484,.6671;1.546,-.7988,1.3063;2.0828,-1.2666,1.952;-.7678,2.1215,1.2319;2.2313,-.6394,-.2681;-1.6237,2.2156,.7778;-1.3029,2.113,-.6024;-3.0356,.0354,1.6322;-3.1253,-.4663,.8175;-2.185,1.4736,1.102;-2.3657,-.4552,2.1226;2.4808,-.4476,-1.2024;3.3828,-.7505,-1.3228;1.593,2.2073,-1.1854;1.6087,2.323,-.2213;1.9965,1.3318,-1.3317;.3816,-1.9091,-2.4472;1.1623,-1.4237,-2.1296;.1299,-2.4538,-1.6941;-1.4855,-.0758,-2.7807;-1.5957,.017,-3.7289;-.81,-.7942,-2.642;-.9251,2.0786,-1.5912;.0916,2.1469,-1.5148;-1.1684,1.1982,-2.0592;1.0876,1.8751,1.6088;1.4077,2.2188,2.4445;1.2597,.9083,1.6101; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1113.2649908559 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 1.948e-02 Time for diagonalization 0.014 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 0.025 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.2162,-1.4564,1.1702;-.5092,-.6726,.274;-.4266,-1.4875,2.412;.361,-2.7484,.6671;1.546,-.7988,1.3063;2.0828,-1.2666,1.952;-.7678,2.1215,1.2319;2.2313,-.6394,-.2681;-1.6237,2.2156,.7778;-1.3029,2.113,-.6024;-3.0356,.0354,1.6322;-3.1253,-.4663,.8175;-2.185,1.4736,1.102;-2.3657,-.4552,2.1226;2.4808,-.4476,-1.2024;3.3828,-.7505,-1.3228;1.593,2.2073,-1.1854;1.6087,2.323,-.2213;1.9965,1.3318,-1.3317;.3816,-1.9091,-2.4472;1.1623,-1.4237,-2.1296;.1299,-2.4538,-1.6941;-1.4855,-.0758,-2.7807;-1.5957,.017,-3.7289;-.81,-.7942,-2.642;-.9251,2.0786,-1.5912;.0916,2.1469,-1.5148;-1.1684,1.1982,-2.0592;1.0876,1.8751,1.6088;1.4077,2.2188,2.4445;1.2597,.9083,1.6101; -1010.55950187 1113.26499086 -2123.82449273 -3619.79922105 1495.97472832 -2014.96713952 1004.40763764 2.00612487 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18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.2161,-1.4564,1.1702;-.5094,-.6728,.274;-.4267,-1.4874,2.412;.361,-2.7485,.6672;1.5459,-.7988,1.3063;2.0827,-1.2666,1.9519;-.7678,2.1215,1.2318;2.2311,-.6395,-.2681;-1.6237,2.2157,.7777;-1.3028,2.1129,-.6024;-3.0353,.0356,1.6326;-3.1262,-.4662,.8181;-2.185,1.4737,1.1018;-2.3653,-.4556,2.1225;2.4809,-.4475,-1.2023;3.3829,-.7503,-1.3226;1.593,2.2073,-1.1854;1.6086,2.323,-.2213;1.9964,1.3318,-1.3317;.3818,-1.9091,-2.4473;1.1624,-1.4237,-2.1295;.13,-2.4538,-1.6943;-1.4854,-.0758,-2.7808;-1.5956,.0171,-3.7291;-.8099,-.7941,-2.6421;-.9251,2.0786,-1.5913;.0916,2.1471,-1.5149;-1.1683,1.1981,-2.0592;1.0875,1.8751,1.6088;1.4077,2.2187,2.4445;1.2597,.9083,1.61; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1113.2649773760 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 1.948e-02 Time for diagonalization 0.015 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 0.029 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.2161,-1.4564,1.1702;-.5094,-.6728,.274;-.4267,-1.4874,2.412;.361,-2.7485,.6672;1.5459,-.7988,1.3063;2.0827,-1.2666,1.9519;-.7678,2.1215,1.2318;2.2311,-.6395,-.2681;-1.6237,2.2157,.7777;-1.3028,2.1129,-.6024;-3.0353,.0356,1.6326;-3.1262,-.4662,.8181;-2.185,1.4737,1.1018;-2.3653,-.4556,2.1225;2.4809,-.4475,-1.2023;3.3829,-.7503,-1.3226;1.593,2.2073,-1.1854;1.6086,2.323,-.2213;1.9964,1.3318,-1.3317;.3818,-1.9091,-2.4473;1.1624,-1.4237,-2.1295;.13,-2.4538,-1.6943;-1.4854,-.0758,-2.7808;-1.5956,.0171,-3.7291;-.8099,-.7941,-2.6421;-.9251,2.0786,-1.5913;.0916,2.1471,-1.5149;-1.1683,1.1981,-2.0592;1.0875,1.8751,1.6088;1.4077,2.2187,2.4445;1.2597,.9083,1.61; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1113.2649773760 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 1.948e-02 Time for diagonalization 0.019 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 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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