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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0538,-1.7919,-.646;.5034,-2.8311,-1.3311;-1.1987,-2.1349,.0524;.9179,-1.278,.2691;-.4308,-.7014,-1.6116;-1.1031,.0647,-1.2993;.344,-.2811,-2.0927;-2.1564,1.9519,2.322;2.6096,3.0362,-.577;1.2219,-.5976,3.2054;1.6002,.5295,-2.6668;1.844,1.2148,-2.0131;-1.9013,1.1491,-.9274;-1.5189,1.996,-1.2548;2.3559,-.0558,-2.7577;-1.9531,1.2304,.0464;1.8475,2.4805,-.7533;1.5896,2.0576,.1155;-1.6409,1.3298,1.805;-1.7837,.4211,2.2091;.8471,-1.4728,3.3453;1.1153,-1.9749,2.5701;-.5957,3.3663,-1.759;.3046,3.2095,-1.4216;-.5155,3.3955,-2.7147;-1.8426,-1.0678,2.7522;-.9529,-1.2779,3.0994;-1.9301,-1.6222,1.9687;1.0833,1.2039,1.3947;1.0419,.3159,1.0048;.1533,1.4107,1.6166; 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 1094.6817473477 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 1.840e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.042 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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-11.6065 -11.4091 -11.3402 -11.1365 -10.8211 -10.7920 -10.6718 -10.5513 -10.5038 -10.2670 -10.1534 1.9695 2.7337 3.4082 3.5984 3.8050 4.7626 5.1437 5.4488 6.1120 6.7586 6.9116 7.4042 7.6515 7.8576 8.1329 8.6249 8.8166 9.0287 9.4403 9.6558 9.8809 10.8675 11.6969 12.7153 14.2943 15.1318 21.3147 21.6612 22.3333 22.4185 22.7567 22.9060 23.4677 23.6298 23.8839 24.1535 24.3967 24.7635 24.8928 25.3252 25.5246 25.7106 25.9965 26.2887 27.0036 27.2695 27.4802 27.6364 27.9124 28.0386 29.0570 29.3002 29.3505 29.7057 30.0909 30.3587 30.3695 30.7565 30.9451 31.4718 31.8125 31.9912 32.2583 32.3745 32.4641 32.6899 33.1326 33.3462 33.6536 33.7725 34.1553 34.3648 34.9083 35.3959 35.8000 35.9742 36.2784 36.7471 36.7843 37.1921 37.6355 38.0016 38.1041 39.2674 40.4469 41.1456 41.9826 42.7759 45.2054 45.8667 46.2581 46.9256 47.1987 47.3070 47.3412 47.5741 47.6029 47.6771 47.7435 47.8491 47.8679 47.9906 48.0789 48.1245 48.1803 48.2119 48.2763 48.3250 48.3808 48.5441 48.6194 48.7818 49.0149 49.1597 49.2358 49.5226 50.0386 50.3782 51.1167 52.2973 52.3762 52.6610 52.7953 53.0603 53.3326 53.7059 54.0173 54.6558 55.6499 56.5955 60.3072 64.7256 66.2723 67.3001 67.6370 67.7939 67.8854 69.1926 69.2569 69.4176 69.8190 70.4752 70.9640 72.3224 72.7389 73.1784 73.8713 74.9101 75.2474 75.6877 76.2396 76.5288 80.8951 82.2907 87.9461 88.9964 89.8783 270.4534 687.0937 688.3749 689.6604 691.3376 693.1077 694.7793 695.1495 696.2276 698.3673 890.0241 891.7511 899.5007 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.737845 -0.344797 -0.379375 -0.426099 -0.804033 0.520691 0.508879 0.437785 0.438064 0.430984 -0.864489 0.459038 -0.912981 0.461731 0.440426 0.464191 -0.889934 0.475666 -0.893089 0.473552 -0.829688 0.444097 -0.858172 0.452472 0.428547 -0.878749 0.455280 0.452652 -0.913673 0.456846 0.456333 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2622 9.3448 9.3794 9.4261 8.8040 0.4793 0.4911 0.5622 0.5619 0.5690 8.8645 0.5410 8.9130 0.5383 0.5596 0.5358 8.8899 0.5243 8.8931 0.5264 8.8297 0.5559 8.8582 0.5475 0.5715 8.8787 0.5447 0.5473 8.9137 0.5432 0.5437 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7378 -0.3448 -0.3794 -0.4261 -0.8040 0.5207 0.5089 0.4378 0.4381 0.4310 -0.8645 0.4590 -0.9130 0.4617 0.4404 0.4642 -0.8899 0.4757 -0.8931 0.4736 -0.8297 0.4441 -0.8582 0.4525 0.4285 -0.8787 0.4553 0.4527 -0.9137 0.4568 0.4563 3.6018 1.0708 1.0324 0.9826 1.8302 0.7465 0.7644 0.7913 0.7910 0.8094 1.6856 0.8096 1.6567 0.8135 0.7886 0.8066 1.6799 0.7982 1.6800 0.8013 1.7054 0.7949 1.6773 0.8128 0.7973 1.6840 0.8142 0.7982 1.6487 0.8108 0.8155 3.6018 1.0708 1.0324 0.9826 1.8302 0.7465 0.7644 0.7913 0.7910 0.8094 1.6856 0.8096 1.6567 0.8135 0.7886 0.8066 1.6799 0.7982 1.6800 0.8013 1.7054 0.7949 1.6773 0.8128 0.7973 1.6840 0.8142 0.7982 1.6487 0.8108 0.8155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0402 0.9418 0.8037 0.7387 0.1100 0.4642 0.5704 0.2738 0.1845 0.7873 0.7878 0.7752 0.6723 0.7868 0.1317 0.6522 0.6714 0.1586 0.1312 0.6029 0.1178 0.1927 0.5890 0.1314 0.2093 0.7701 0.1318 0.6926 0.7974 0.6833 0.7447 0.6870 0.6821 0 1 0 2 0 3 0 4 3 29 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013544801 -1010.459227132804 1.16040 0.38692 1.54732 21.67914 -19.19445 2.48470 5.04036 -5.13030 -0.08994 2.92848 7.44361 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.053,-1.7933,-.6446;.5035,-2.8324,-1.3298;-1.1982,-2.1359,.053;.9189,-1.2795,.2706;-.4288,-.7013,-1.6109;-1.1023,.0642,-1.2991;.3458,-.2807,-2.0917;-2.1561,1.9528,2.3233;2.6101,3.0368,-.5774;1.221,-.5978,3.2064;1.6005,.5294,-2.669;1.8447,1.2143,-2.0146;-1.9004,1.148,-.926;-1.5186,1.9953,-1.2528;2.3548,-.0571,-2.7578;-1.953,1.2292,.0477;1.849,2.4804,-.7545;1.5867,2.0604,.1144;-1.6399,1.3312,1.8062;-1.7853,.4209,2.2069;.8459,-1.4729,3.3437;1.1132,-1.9721,2.5664;-.5964,3.3664,-1.7575;.3039,3.2096,-1.4206;-.5164,3.3967,-2.7129;-1.8428,-1.067,2.7509;-.9527,-1.2768,3.0973;-1.9312,-1.6208,1.967;1.0832,1.2039,1.3921;1.0419,.3146,1.005;.1541,1.4097,1.6188; 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 1094.7123430474 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 1.843e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.033 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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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 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0504,-1.7974,-.6407;.5043,-2.8364,-1.326;-1.1962,-2.1384,.0551;.922,-1.284,.2753;-.4235,-.7016,-1.6077;-1.0991,.0625,-1.2956;.3503,-.2798,-2.0886;-2.1552,1.9564,2.3263;2.6108,3.0389,-.5811;1.2192,-.5982,3.2097;1.6011,.5295,-2.673;1.8464,1.2149,-2.019;-1.8987,1.1443,-.9225;-1.5187,1.9922,-1.2497;2.3533,-.0593,-2.7576;-1.9525,1.2275,.0508;1.8502,2.4814,-.7558;1.5916,2.0574,.1124;-1.6405,1.3339,1.8087;-1.7837,.4231,2.211;.8409,-1.4728,3.3379;1.1073,-1.9646,2.5555;-.5994,3.3667,-1.7524;.3015,3.2102,-1.4179;-.5205,3.4005,-2.7072;-1.8444,-1.0656,2.7453;-.9542,-1.2758,3.0912;-1.9341,-1.6175,1.9601;1.0809,1.2044,1.3876;1.0416,.3137,1.003;.1521,1.41,1.6156; 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 1094.8821512261 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 1.844e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.043 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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0.8098 1.6566 0.8134 0.7885 0.8067 1.6794 0.7978 1.6796 0.8011 1.7057 0.7952 1.6774 0.8131 0.7973 1.6838 0.8141 0.7982 1.6474 0.8109 0.8155 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0421 0.9429 0.8016 0.7351 0.1099 0.4642 0.5701 0.2736 0.1855 0.7872 0.7878 0.7758 0.6728 0.7869 0.1316 0.6523 0.6713 0.1584 0.1315 0.6026 0.1177 0.1924 0.5879 0.1318 0.2101 0.7687 0.1326 0.6929 0.7975 0.6823 0.7442 0.6871 0.6816 0 1 0 2 0 3 0 4 3 29 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013555597 -1010.459219029970 1.13176 0.40874 1.54051 21.72906 -19.24408 2.48498 5.00700 -5.08872 -0.08172 2.92489 7.43448 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0493,-1.7986,-.6404;.505,-2.8374,-1.3263;-1.195,-2.1396,.0553;.9234,-1.2858,.2757;-.4227,-.702,-1.6063;-1.0979,.0619,-1.293;.3505,-.2799,-2.088;-2.1544,1.957,2.3273;2.611,3.0387,-.5814;1.2183,-.5979,3.2104;1.6015,.5287,-2.6727;1.8471,1.2157,-2.0207;-1.8985,1.1433,-.9213;-1.5187,1.991,-1.2493;2.3546,-.0594,-2.758;-1.9518,1.2277,.052;1.8509,2.4807,-.7568;1.5902,2.0581,.1116;-1.6395,1.3345,1.81;-1.7854,.4232,2.2102;.8395,-1.4728,3.3363;1.1054,-1.9627,2.5524;-.6001,3.3668,-1.7503;.3012,3.2102,-1.4168;-.5222,3.4018,-2.7054;-1.8452,-1.0643,2.7448;-.955,-1.2756,3.0903;-1.9359,-1.6164,1.9599;1.0812,1.2041,1.3867;1.0416,.3139,1.0014;.1522,1.411,1.6127; 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 1094.9196982108 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 1.842e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.042 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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-11.6066 -11.4113 -11.3532 -11.1265 -10.8183 -10.7860 -10.6656 -10.5533 -10.5040 -10.2689 -10.1543 1.9747 2.7411 3.4150 3.6037 3.8106 4.7667 5.1550 5.4463 6.1122 6.7639 6.9096 7.4028 7.6614 7.8680 8.1243 8.6234 8.8232 9.0404 9.4464 9.6625 9.8859 10.8620 11.6476 12.7183 14.3081 15.1335 21.3100 21.6746 22.3370 22.4027 22.7500 22.9167 23.4762 23.6264 23.8872 24.1344 24.3911 24.7545 24.9051 25.3192 25.5291 25.7053 25.9886 26.2942 26.9967 27.2614 27.4690 27.6507 27.9268 28.0246 29.0671 29.2989 29.3539 29.7162 30.0993 30.3693 30.3776 30.7533 30.9387 31.4700 31.8071 31.9940 32.2593 32.3734 32.4674 32.6882 33.1310 33.3526 33.6525 33.7761 34.1569 34.3519 34.9044 35.3849 35.7905 35.9540 36.2778 36.7528 36.7723 37.1890 37.6321 38.0306 38.1185 39.3448 40.4523 41.1291 41.9863 42.7718 45.1926 45.8514 46.2498 46.9202 47.2047 47.3141 47.3606 47.5788 47.6014 47.6825 47.7526 47.8470 47.8707 47.9950 48.0751 48.1329 48.1827 48.2117 48.2786 48.3235 48.3851 48.5416 48.6192 48.7721 49.0122 49.1436 49.2318 49.5349 50.0411 50.3847 51.1093 52.3008 52.3812 52.6565 52.7829 53.0650 53.3315 53.7027 54.0328 54.6485 55.6454 56.5617 60.1903 64.7424 66.2334 67.3016 67.6308 67.7941 67.9054 69.2019 69.2750 69.4325 69.8086 70.4891 70.9626 72.3374 72.7251 73.1892 73.9160 74.9331 75.2535 75.7292 76.2525 76.5578 80.8913 82.2194 87.9477 89.0037 89.8786 270.4004 687.1190 688.3901 689.6694 691.3572 693.1030 694.8068 695.1567 696.2426 698.3763 889.9859 891.7596 899.5131 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.739691 -0.343379 -0.378340 -0.426737 -0.806574 0.520656 0.508323 0.437754 0.437922 0.430972 -0.863861 0.458884 -0.912926 0.461744 0.440355 0.464071 -0.890258 0.475921 -0.893528 0.473604 -0.830069 0.444626 -0.858087 0.452191 0.428584 -0.879169 0.455661 0.452849 -0.914263 0.456807 0.456576 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2603 9.3434 9.3783 9.4267 8.8066 0.4793 0.4917 0.5622 0.5621 0.5690 8.8639 0.5411 8.9129 0.5383 0.5596 0.5359 8.8903 0.5241 8.8935 0.5264 8.8301 0.5554 8.8581 0.5478 0.5714 8.8792 0.5443 0.5472 8.9143 0.5432 0.5434 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7397 -0.3434 -0.3783 -0.4267 -0.8066 0.5207 0.5083 0.4378 0.4379 0.4310 -0.8639 0.4589 -0.9129 0.4617 0.4404 0.4641 -0.8903 0.4759 -0.8935 0.4736 -0.8301 0.4446 -0.8581 0.4522 0.4286 -0.8792 0.4557 0.4528 -0.9143 0.4568 0.4566 3.5990 1.0729 1.0340 0.9823 1.8267 0.7464 0.7652 0.7914 0.7912 0.8090 1.6865 0.8097 1.6566 0.8135 0.7886 0.8068 1.6793 0.7979 1.6795 0.8010 1.7056 0.7952 1.6773 0.8132 0.7972 1.6838 0.8141 0.7981 1.6476 0.8109 0.8154 3.5990 1.0729 1.0340 0.9823 1.8267 0.7464 0.7652 0.7914 0.7912 0.8090 1.6865 0.8097 1.6566 0.8135 0.7886 0.8068 1.6793 0.7979 1.6795 0.8010 1.7056 0.7952 1.6773 0.8132 0.7972 1.6838 0.8141 0.7981 1.6476 0.8109 0.8154 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0423 0.9430 0.8013 0.7350 0.1098 0.4642 0.5701 0.2736 0.1854 0.7872 0.7878 0.7758 0.6727 0.7869 0.1315 0.6524 0.6713 0.1584 0.1316 0.6025 0.1178 0.1926 0.5878 0.1317 0.2102 0.7683 0.1327 0.6929 0.7975 0.6820 0.7443 0.6872 0.6815 0 1 0 2 0 3 0 4 3 29 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013557444 -1010.459224408612 1.11800 0.41776 1.53576 21.74548 -19.25383 2.49165 5.00089 -5.08735 -0.08646 2.92820 7.44289 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0465,-1.801,-.6404;.5073,-2.8393,-1.3273;-1.1921,-2.1422,.0554;.9267,-1.2898,.276;-.4206,-.7037,-1.6037;-1.0958,.0598,-1.2902;.3518,-.2816,-2.087;-2.1517,1.9594,2.3279;2.6114,3.0393,-.5829;1.2145,-.5974,3.213;1.6027,.5275,-2.6716;1.8484,1.2158,-2.0218;-1.8973,1.141,-.9186;-1.5187,1.9893,-1.2466;2.3579,-.059,-2.7595;-1.9514,1.226,.0549;1.8517,2.4808,-.7603;1.5888,2.0591,.108;-1.6381,1.3357,1.8109;-1.7857,.4251,2.2115;.8361,-1.474,3.3328;1.1003,-1.9578,2.5444;-.6022,3.3669,-1.7455;.3006,3.2105,-1.4149;-.5272,3.406,-2.7013;-1.8481,-1.0613,2.7444;-.9577,-1.2746,3.0889;-1.9401,-1.6136,1.96;1.082,1.2045,1.3828;1.0419,.3136,.9998;.1533,1.4108,1.6114; 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 1094.9863474386 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 1.841e-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 0.013 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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H O H O H H H O H O H O H O H H O H H O H H 4.2606 9.3434 9.3785 9.4267 8.8061 0.4793 0.4915 0.5622 0.5621 0.5692 8.8641 0.5409 8.9130 0.5383 0.5597 0.5359 8.8902 0.5240 8.8936 0.5263 8.8302 0.5551 8.8581 0.5478 0.5715 8.8791 0.5443 0.5472 8.9143 0.5432 0.5434 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7394 -0.3434 -0.3785 -0.4267 -0.8061 0.5207 0.5085 0.4378 0.4379 0.4308 -0.8641 0.4591 -0.9130 0.4617 0.4403 0.4641 -0.8902 0.4760 -0.8936 0.4737 -0.8302 0.4449 -0.8581 0.4522 0.4285 -0.8791 0.4557 0.4528 -0.9143 0.4568 0.4566 3.5994 1.0728 1.0337 0.9824 1.8272 0.7464 0.7650 0.7914 0.7912 0.8090 1.6862 0.8095 1.6565 0.8135 0.7887 0.8068 1.6795 0.7978 1.6794 0.8009 1.7057 0.7953 1.6773 0.8132 0.7973 1.6839 0.8141 0.7981 1.6474 0.8109 0.8154 3.5994 1.0728 1.0337 0.9824 1.8272 0.7464 0.7650 0.7914 0.7912 0.8090 1.6862 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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 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 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 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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 1095.0454944683 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 1.842e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.029 sec 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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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 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.042,-1.8054,-.6375;.5112,-2.8435,-1.3258;-1.1871,-2.1472,.0597;.9322,-1.2957,.279;-.4149,-.7076,-1.5989;-1.0902,.0559,-1.2861;.3575,-.2868,-2.0833;-2.1462,1.9645,2.3284;2.611,3.0412,-.5884;1.2091,-.5991,3.2157;1.6044,.5245,-2.6728;1.8487,1.2163,-2.0254;-1.8931,1.1365,-.9142;-1.5165,1.9857,-1.2419;2.3614,-.058,-2.7617;-1.9474,1.2225,.0591;1.8515,2.4829,-.7663;1.5901,2.0599,.1019;-1.6349,1.338,1.8123;-1.7847,.428,2.2146;.8265,-1.4746,3.324;1.0879,-1.9488,2.5289;-.607,3.3693,-1.7351;.2982,3.2115,-1.4122;-.5388,3.4169,-2.6904;-1.8557,-1.0588,2.7433;-.9652,-1.2744,3.0866;-1.9495,-1.6108,1.9587;1.0839,1.207,1.3771;1.0472,.3149,.9964;.1547,1.4113,1.6049; 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 1095.1397781264 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 1.842e-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 0.030 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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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 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 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 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(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 1.842e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.030 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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0.8095 1.6562 0.8136 0.7886 0.8068 1.6797 0.7976 1.6795 0.8009 1.7053 0.7954 1.6771 0.8131 0.7973 1.6842 0.8138 0.7981 1.6471 0.8111 0.8153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0421 0.9430 0.7998 0.7369 0.1090 0.4641 0.5695 0.2737 0.1855 0.7871 0.7878 0.7768 0.6724 0.7869 0.1318 0.6523 0.6708 0.1586 0.1321 0.6021 0.1183 0.1928 0.5871 0.1319 0.2108 0.7659 0.1333 0.6924 0.7975 0.6813 0.7451 0.6881 0.6812 0 1 0 2 0 3 0 4 3 29 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013564733 -1010.459211265753 1.04423 0.47961 1.52384 21.82887 -19.30538 2.52348 4.96917 -5.06193 -0.09276 2.94935 7.49665 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 30 B F F F O H 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 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 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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 1095.0768908491 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 1.843e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.033 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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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 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 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 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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 1095.0768908491 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 1.843e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.084 sec Total time needed 0.100 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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