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:-.8861,-.9225,.2043;-2.1996,-.8002,.7528;.0369,-.8143,1.288;-.7601,-2.2001,-.3442;-.6204,.1218,-.7545;-1.4222,.6236,-1.0064;-2.2447,.2628,2.3125;2.6162,1.5961,-.7153;1.1272,-2.9246,-1.2199;1.5137,-.3888,-2.8138;2.1865,.1562,-2.3605;-1.6945,3.0705,1.1658;-.7677,2.9455,.9062;.7026,-.2175,-2.3145;-1.8229,2.4308,1.8866;3.265,1.0022,-1.1136;3.2867,.2375,-.5043;-1.9296,.8718,2.9936;-1.0265,.5697,3.1191;2.0083,-2.7787,-1.5784;1.8844,-1.9932,-2.1569;.8995,2.0444,.3686;1.1825,1.5781,1.1586;.383,1.3549,-.1152;-2.8588,1.7412,-.9522;-3.4238,1.1087,-.5034;-2.514,2.3134,-.2314;2.9577,-1.2568,.5119;2.0972,-1.1292,.9235;2.7572,-1.8895,-.2115; 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 1071.0548103859 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 2.059e-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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-6.3764 -6.1731 5.2097 6.5442 6.8120 7.4459 8.1918 8.7080 8.9228 9.2609 9.3766 10.0618 10.9320 11.1140 11.3105 11.4674 11.7526 11.9529 12.1275 12.3548 12.5350 12.7447 14.0887 16.1478 16.6881 17.4406 18.3084 25.2967 25.4687 25.8059 26.5826 26.8605 27.1109 27.5004 27.6191 28.1312 28.5049 28.6753 28.7673 29.0181 29.1536 29.5325 29.6257 29.9930 30.5741 30.7835 31.1315 31.1753 31.2377 31.7396 32.1071 32.3326 32.4088 32.8576 32.9657 33.3981 33.6318 34.0500 34.1103 34.4804 34.6408 34.8275 34.9775 35.5921 35.7997 35.9713 36.1103 36.7385 36.9154 37.3095 37.8312 37.8891 38.4548 38.9743 39.2395 39.7227 40.1400 40.4030 40.8437 41.3956 41.5249 42.1722 42.6942 42.9274 43.7062 44.5417 45.2370 46.1153 47.9057 49.0898 49.3325 49.7631 50.4998 50.8783 51.1639 51.3244 51.3890 51.4842 51.5211 51.5459 51.7067 51.7651 51.8065 51.9555 52.0665 52.1573 52.2019 52.2250 52.4033 52.4505 52.5407 52.6469 52.8806 53.1042 53.2036 53.3555 53.5491 53.9181 54.2367 54.4363 55.2135 55.6481 56.0829 56.7835 57.4006 57.4919 57.9133 58.0948 58.8493 58.9893 60.0538 66.5801 68.0408 69.5011 70.0774 70.4152 70.5632 71.4495 71.6313 71.7378 72.0913 73.0965 73.3982 75.1447 76.3812 76.7306 76.7953 77.0404 77.5942 77.6241 77.8350 78.0248 78.6705 88.2796 90.5524 92.0197 92.4461 273.6983 690.7046 691.7955 693.9612 695.8376 696.4534 696.8430 697.3234 699.0834 700.1801 892.9948 894.4541 901.8295 -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 0.699421 -0.429808 -0.436337 -0.387469 -0.788237 0.468066 0.457771 0.420511 0.430057 -0.898406 0.434384 -0.895075 0.432602 0.438856 0.431569 -0.894703 0.433764 -0.859246 0.421864 -0.891013 0.443323 -0.872985 0.412739 0.470346 -0.867964 0.413348 0.443444 -0.897597 0.425564 0.441211 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 4.3006 9.4298 9.4363 9.3875 8.7882 0.5319 0.5422 0.5795 0.5699 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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 1070.7883188753 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 2.059e-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 0.015 sec Total time needed 0.027 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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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 1070.6130110134 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 2.060e-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 0.027 sec Total time needed 0.039 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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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:-.8785,-.9232,.2213;-2.1954,-.8005,.7587;.0388,-.8175,1.3113;-.7494,-2.2013,-.3283;-.6046,.122,-.736;-1.4059,.6221,-.9918;-2.2505,.2595,2.3003;2.6163,1.5905,-.7134;1.1162,-2.9111,-1.2279;1.51,-.3784,-2.8242;2.1844,.1635,-2.3692;-1.6941,3.0725,1.1541;-.7668,2.9418,.8999;.7011,-.2105,-2.321;-1.8343,2.4329,1.8729;3.2621,.9979,-1.1188;3.289,.2307,-.513;-1.9686,.8831,2.9866;-1.0672,.5969,3.154;1.9961,-2.7737,-1.5932;1.8747,-1.9895,-2.1733;.911,2.0475,.3785;1.1906,1.5905,1.1754;.3921,1.3533,-.0986;-2.8549,1.727,-.9567;-3.4083,1.0899,-.4996;-2.5142,2.3096,-.2428;2.9694,-1.27,.4942;2.1185,-1.1433,.9251;2.7561,-1.8981,-.2295; 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 1070.4864160886 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 2.060e-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 0.015 sec Total time needed 0.026 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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-6.1624 5.2120 6.5378 6.8072 7.4279 8.1826 8.7128 8.9200 9.2556 9.3849 10.0617 10.9409 11.1241 11.2936 11.4780 11.7496 11.9596 12.1459 12.3380 12.5447 12.7652 14.0742 16.1217 16.6760 17.4455 18.2805 25.3026 25.4975 25.8082 26.5792 26.8740 27.1212 27.5093 27.6174 28.1340 28.5165 28.6863 28.7583 28.9893 29.1365 29.5289 29.6414 30.0012 30.5795 30.7700 31.1287 31.1639 31.2409 31.7067 32.1170 32.3347 32.3959 32.8561 32.9902 33.4009 33.6295 34.0482 34.1015 34.4929 34.6501 34.8159 34.9642 35.5953 35.8029 35.9813 36.1087 36.7435 36.9061 37.2990 37.8433 37.8839 38.4281 38.9605 39.2506 39.6564 40.1246 40.4429 40.8370 41.3864 41.5007 42.1893 42.6334 42.9068 43.7023 44.5408 45.2684 46.0741 47.8753 49.0786 49.3040 49.7868 50.5142 50.8766 51.1635 51.3192 51.3986 51.4946 51.5395 51.5494 51.7077 51.7774 51.8068 51.9609 52.0756 52.1472 52.2129 52.2157 52.4111 52.4520 52.5471 52.6494 52.8896 53.1106 53.2249 53.3561 53.5371 53.9298 54.2284 54.4239 55.2024 55.6403 56.0607 56.7659 57.4072 57.5104 57.9323 58.0722 58.8360 58.9594 60.0282 66.5233 68.0762 69.5572 70.0424 70.4634 70.5549 71.4490 71.6423 71.7391 72.1088 73.0957 73.4205 75.0966 76.4225 76.7262 76.7971 77.0186 77.6193 77.6572 77.8648 78.0357 78.6630 88.2590 90.5407 91.9760 92.4212 273.6692 690.7317 691.8102 693.9939 695.8504 696.4550 696.8579 697.3253 699.0836 700.1968 892.9912 894.4210 901.8009 -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 0.700855 -0.428968 -0.437048 -0.388200 -0.788539 0.467507 0.459072 0.420773 0.430596 -0.898221 0.434831 -0.895309 0.432086 0.438028 0.431507 -0.895301 0.434107 -0.859601 0.420856 -0.891333 0.443227 -0.873085 0.412478 0.470716 -0.867846 0.413616 0.443257 -0.897004 0.425178 0.441767 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 4.2991 9.4290 9.4370 9.3882 8.7885 0.5325 0.5409 0.5792 0.5694 8.8982 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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 0.8322 0.8347 0.9443 0.9162 0.6510 0.1554 0.1437 0.7102 0.7506 0.7666 0.6938 0.7393 0.1591 0.1444 0.7233 0.7152 0.1551 0.1075 0.1196 0.6940 0.1423 0.7961 0.6738 0.1586 0.8012 0.6359 0.8000 0.6755 0.7637 0.6768 0 1 0 2 0 3 0 4 4 5 4 23 5 24 6 17 7 15 8 19 9 10 9 13 9 20 10 15 11 12 11 14 11 26 12 21 14 17 15 16 16 27 17 18 19 20 19 29 21 22 21 23 24 25 24 26 27 28 27 29 -0.013337073 -1009.954279440127 8.27017 -9.29758 -1.02741 11.14907 -11.01214 0.13693 -2.74483 4.23851 1.49368 1.81807 4.62118 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:-.8721,-.924,.2307;-2.1899,-.8013,.7662;.0429,-.818,1.3217;-.7435,-2.2024,-.3185;-.5975,.1208,-.7269;-1.3995,.6184,-.9856;-2.2541,.2651,2.2911;2.616,1.5871,-.7113;1.1093,-2.9038,-1.2338;1.5073,-.3715,-2.8304;2.1848,.1648,-2.3729;-1.6952,3.0741,1.1482;-.7668,2.9417,.8986;.7013,-.2058,-2.3219;-1.8414,2.4348,1.8661;3.2612,.9966,-1.1208;3.289,.2259,-.5194;-1.9887,.8888,2.9836;-1.0886,.6086,3.1689;1.9889,-2.771,-1.6018;1.8705,-1.9849,-2.1799;.9141,2.0481,.3854;1.196,1.5952,1.1838;.3985,1.35,-.0898;-2.8511,1.7183,-.9591;-3.4013,1.081,-.4984;-2.5118,2.3053,-.2483;2.9742,-1.2772,.4864;2.1266,-1.1493,.9233;2.7546,-1.9007,-.2398; 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 1070.3400591881 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 2.055e-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 0.016 sec Total time needed 0.027 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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58.0603 58.8252 58.9527 60.0184 66.5152 68.0880 69.5981 70.0349 70.4889 70.5539 71.4488 71.6437 71.7320 72.1221 73.0871 73.4182 75.0894 76.5061 76.7373 76.7991 77.0314 77.6030 77.6530 77.8655 78.0220 78.6833 88.2623 90.5381 91.9848 92.4170 273.6748 690.7481 691.8186 694.0238 695.8605 696.4603 696.8650 697.3291 699.0803 700.2092 893.0041 894.4095 901.7974 -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 0.700743 -0.428824 -0.436605 -0.388232 -0.788778 0.467526 0.459677 0.420740 0.430977 -0.897842 0.434793 -0.895310 0.432150 0.437600 0.431281 -0.895214 0.433983 -0.860107 0.420452 -0.891328 0.442816 -0.873275 0.412457 0.470989 -0.867668 0.413653 0.443175 -0.896746 0.425206 0.441714 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 4.2993 9.4288 9.4366 9.3882 8.7888 0.5325 0.5403 0.5793 0.5690 8.8978 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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 1070.4253246363 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 2.050e-02 Time for diagonalization 0.020 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 0.048 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:-.8536,-.9302,.2546;-2.1736,-.8083,.7919;.0589,-.8204,1.3423;-.7279,-2.2096,-.2924;-.5828,.112,-.7058;-1.3871,.6014,-.9744;-2.2628,.2794,2.2725;2.6188,1.5822,-.7052;1.0927,-2.8908,-1.2517;1.4994,-.3535,-2.8391;2.1829,.1748,-2.381;-1.6981,3.0806,1.1315;-.767,2.9441,.8946;.7002,-.191,-2.3188;-1.8538,2.4476,1.853;3.2612,.9943,-1.1225;3.2895,.2178,-.5283;-2.027,.9091,2.9696;-1.1356,.6341,3.194;1.9709,-2.7627,-1.6246;1.8562,-1.9722,-2.1976;.9221,2.045,.4052;1.2037,1.595,1.2049;.4055,1.3472,-.0683;-2.8344,1.6938,-.9666;-3.3894,1.0642,-.5015;-2.4997,2.2903,-.2612;2.9797,-1.2911,.4679;2.1372,-1.1622,.9139;2.7484,-1.9063,-.2619; 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 1070.5658670373 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 2.041e-02 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.028 sec Total time needed 0.057 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:-.8533,-.9326,.2566;-2.1736,-.8104,.7945;.0595,-.8225,1.3441;-.7283,-2.2124,-.2899;-.5832,.1093,-.7041;-1.3873,.599,-.9728;-2.2603,.2792,2.2717;2.6201,1.5834,-.7031;1.0939,-2.8923,-1.254;1.4977,-.3507,-2.8369;2.1808,.1786,-2.3797;-1.6981,3.082,1.1288;-.7663,2.946,.8947;.6987,-.1897,-2.3159;-1.8551,2.4485,1.8499;3.2619,.9955,-1.1212;3.2908,.2192,-.5269;-2.0266,.9126,2.9669;-1.1354,.6389,3.1944;1.971,-2.7612,-1.6286;1.8527,-1.9711,-2.2012;.9212,2.0437,.407;1.2027,1.5935,1.2069;.4074,1.3445,-.0673;-2.8317,1.692,-.9683;-3.3901,1.0649,-.5036;-2.4978,2.2895,-.2631;2.9787,-1.2902,.4645;2.137,-1.1632,.913;2.7474,-1.9095,-.2615; 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 1070.6013777941 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 2.040e-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 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:-.8533,-.9326,.2566;-2.1736,-.8104,.7945;.0595,-.8225,1.3441;-.7283,-2.2124,-.2899;-.5832,.1093,-.7041;-1.3873,.599,-.9728;-2.2603,.2792,2.2717;2.6201,1.5834,-.7031;1.0939,-2.8923,-1.254;1.4977,-.3507,-2.8369;2.1808,.1786,-2.3797;-1.6981,3.082,1.1288;-.7663,2.946,.8947;.6987,-.1897,-2.3159;-1.8551,2.4485,1.8499;3.2619,.9955,-1.1212;3.2908,.2192,-.5269;-2.0266,.9126,2.9669;-1.1354,.6389,3.1944;1.971,-2.7612,-1.6286;1.8527,-1.9711,-2.2012;.9212,2.0437,.407;1.2027,1.5935,1.2069;.4074,1.3445,-.0673;-2.8317,1.692,-.9683;-3.3901,1.0649,-.5036;-2.4978,2.2895,-.2631;2.9787,-1.2902,.4645;2.137,-1.1632,.913;2.7474,-1.9095,-.2615; -1010.05072363 1070.60137779 -2080.65210142 -3549.79045859 1469.13835717 -2014.05380130 1004.00307768 2.00602353 60.999760787803 60.999760787803 121.999521575607 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-6.1601 5.2273 6.5261 6.7991 7.4175 8.1784 8.7130 8.9234 9.2668 9.4634 10.0718 10.9661 11.1321 11.2964 11.4991 11.7565 11.9859 12.1621 12.3499 12.5622 12.8008 14.0997 16.1396 16.7029 17.4170 18.3115 25.2789 25.5125 25.8017 26.5751 26.8796 27.1195 27.5067 27.6084 28.1222 28.5207 28.6860 28.7539 28.9618 29.1247 29.5320 29.6450 30.0255 30.5844 30.7636 31.1392 31.1839 31.2581 31.7102 32.1434 32.3300 32.4118 32.8738 33.0344 33.3976 33.6745 34.0453 34.1252 34.5184 34.6677 34.8130 34.9793 35.5896 35.8012 36.0034 36.1168 36.7473 36.9533 37.3085 37.8505 37.9024 38.4222 38.9041 39.2315 39.6017 40.1027 40.4907 40.8667 41.3749 41.4898 42.1698 42.6083 42.9100 43.7296 44.5489 45.3109 46.1119 47.8584 49.0981 49.3730 49.8089 50.5309 50.8766 51.1639 51.3012 51.3928 51.4977 51.5465 51.5619 51.7118 51.7832 51.8050 51.9585 52.0749 52.1627 52.2186 52.2268 52.4228 52.4593 52.5705 52.6459 52.8943 53.1289 53.2620 53.3847 53.5428 53.9352 54.2429 54.4343 55.2179 55.6746 56.0996 56.7371 57.4151 57.5568 57.9721 58.0586 58.8101 58.9557 60.0497 66.5558 68.1091 69.7072 70.0558 70.5066 70.6388 71.4639 71.6630 71.7652 72.1505 73.0894 73.4557 75.1246 76.6020 76.7847 76.9369 77.0366 77.6172 77.6873 77.8921 78.0659 78.7329 88.3372 90.5337 92.0192 92.4337 273.7223 690.7941 691.8634 694.1047 695.8875 696.4713 696.8840 697.3621 699.1030 700.2540 893.0529 894.3951 901.8099 -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 0.699800 -0.430663 -0.433960 -0.388148 -0.788981 0.468288 0.460935 0.420437 0.431328 -0.897470 0.434913 -0.895288 0.432010 0.436750 0.431632 -0.895435 0.434372 -0.861518 0.419689 -0.891835 0.442651 -0.873679 0.412667 0.471073 -0.867255 0.413696 0.443277 -0.896687 0.425664 0.441738 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 4.3002 9.4307 9.4340 9.3881 8.7890 0.5317 0.5391 0.5796 0.5687 8.8975 0.5651 8.8953 0.5680 0.5633 0.5684 8.8954 0.5656 8.8615 0.5803 8.8918 0.5573 8.8737 0.5873 0.5289 8.8673 0.5863 0.5567 8.8967 0.5743 0.5583 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 0.6998 -0.4307 -0.4340 -0.3881 -0.7890 0.4683 0.4609 0.4204 0.4313 -0.8975 0.4349 -0.8953 0.4320 0.4367 0.4316 -0.8954 0.4344 -0.8615 0.4197 -0.8918 0.4427 -0.8737 0.4127 0.4711 -0.8673 0.4137 0.4433 -0.8967 0.4257 0.4417 3.6612 0.9785 0.9630 1.0246 1.8574 0.7996 0.8041 0.8349 0.8161 1.6425 0.8376 1.6415 0.8316 0.8192 0.8348 1.6337 0.8374 1.6698 0.8106 1.6476 0.8319 1.6779 0.8164 0.8029 1.6618 0.8159 0.8310 1.6334 0.8240 0.8332 3.6612 0.9785 0.9630 1.0246 1.8574 0.7996 0.8041 0.8349 0.8161 1.6425 0.8376 1.6415 0.8316 0.8192 0.8348 1.6337 0.8374 1.6698 0.8106 1.6476 0.8319 1.6779 0.8164 0.8029 1.6618 0.8159 0.8310 1.6334 0.8240 0.8332 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8244 0.8426 0.9427 0.9179 0.6485 0.1552 0.1455 0.7035 0.7511 0.7646 0.6940 0.7400 0.1594 0.1442 0.7239 0.7142 0.1560 0.1070 0.1205 0.6934 0.1428 0.7989 0.6741 0.1593 0.8015 0.6354 0.8001 0.6747 0.7640 0.6761 0 1 0 2 0 3 0 4 4 5 4 23 5 24 6 17 7 15 8 19 9 10 9 13 9 20 10 15 11 12 11 14 11 26 12 21 14 17 15 16 16 27 17 18 19 20 19 29 21 22 21 23 24 25 24 26 27 28 27 29 -0.013341262 -1009.954324786709 8.09537 -9.11133 -1.01596 11.23573 -11.08704 0.14869 -2.99589 4.53328 1.53739 1.84875 4.69914 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:-.8533,-.9326,.2566;-2.1736,-.8104,.7945;.0595,-.8225,1.3441;-.7283,-2.2124,-.2899;-.5832,.1093,-.7041;-1.3873,.599,-.9728;-2.2603,.2792,2.2717;2.6201,1.5834,-.7031;1.0939,-2.8923,-1.254;1.4977,-.3507,-2.8369;2.1808,.1786,-2.3797;-1.6981,3.082,1.1288;-.7663,2.946,.8947;.6987,-.1897,-2.3159;-1.8551,2.4485,1.8499;3.2619,.9955,-1.1212;3.2908,.2192,-.5269;-2.0266,.9126,2.9669;-1.1354,.6389,3.1944;1.971,-2.7612,-1.6286;1.8527,-1.9711,-2.2012;.9212,2.0437,.407;1.2027,1.5935,1.2069;.4074,1.3445,-.0673;-2.8317,1.692,-.9683;-3.3901,1.0649,-.5036;-2.4978,2.2895,-.2631;2.9787,-1.2902,.4645;2.137,-1.1632,.913;2.7474,-1.9095,-.2615; 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 1070.6013777941 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 2.040e-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 0.017 sec Total time needed 0.028 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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