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:-1.1556,-1.274,-.6541;-2.053,-2.3269,-.7357;-1.6646,-.1859,-1.4216;-1.068,-.8115,.6892;.1755,-1.6509,-1.0786;.1339,-2.3624,-1.7185;3.0697,-.4562,.759;1.7441,1.0352,1.2735;1.8165,-1.9753,1.9053;-2.8685,1.7409,.4729;-2.5979,1.1456,1.1761;2.1146,.4008,-1.9851;1.5136,1.1583,-2.1297;-2.6888,1.2159,-.3165;1.5093,-.3255,-1.7766;.8356,1.2081,1.6451;.2592,.6398,1.1226;3.138,.4929,.5537;2.9065,.5457,-.3991;2.2872,-2.1774,1.0803;1.6019,-2.126,.4004;.6218,-1.1948,3.2479;-.181,-1.4381,2.7771;.7734,-.2792,2.959;.0532,2.25,-2.2478;-.056,2.7388,-1.4057;-.5993,1.5459,-2.1984;-.4312,3.3452,.2456;.1163,2.7777,.8148;-1.3287,3.0023,.3722; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1068.9486670138 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 2.051e-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 0.243 sec Total time needed 0.253 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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57.9971 58.5235 58.7769 60.2439 66.2230 68.3085 68.8431 69.0793 69.2238 70.3383 70.6942 71.4865 71.9592 72.1807 72.9566 73.5731 74.5879 75.6806 75.8593 76.3845 76.8801 77.0746 77.5418 78.2255 78.3947 79.3301 87.5286 90.7924 91.8212 92.3771 273.7448 691.1546 691.6856 693.9139 694.9719 696.1378 696.6971 698.0483 698.3696 699.7118 892.6393 893.9959 901.7417 -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 0.711558 -0.383199 -0.421346 -0.429792 -0.732391 0.429012 0.430613 0.451922 0.426866 -0.852402 0.425279 -0.906252 0.441831 0.448098 0.430492 -0.911704 0.431465 -0.909593 0.444438 -0.890187 0.432683 -0.863884 0.420277 0.434701 -0.891550 0.442464 0.420114 -0.894080 0.438145 0.426420 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 4.2884 9.3832 9.4213 9.4298 8.7324 0.5710 0.5694 0.5481 0.5731 8.8524 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Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1068.8242424964 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 2.053e-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 0.018 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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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:-1.1543,-1.2714,-.6607;-2.0767,-2.3034,-.758;-1.6284,-.1702,-1.4342;-1.079,-.8127,.6835;.1719,-1.6721,-1.0769;.1243,-2.3705,-1.732;3.07,-.4498,.7592;1.7419,1.0342,1.2844;1.8167,-1.9691,1.902;-2.8764,1.7414,.4747;-2.6068,1.1526,1.1828;2.1107,.3926,-1.9835;1.5104,1.1503,-2.1303;-2.6942,1.2158,-.3113;1.5082,-.3342,-1.7773;.8318,1.2047,1.6569;.2572,.6376,1.1282;3.1387,.5012,.5554;2.9019,.5522,-.3965;2.284,-2.1705,1.0753;1.5984,-2.1233,.3968;.6401,-1.1952,3.2548;-.1647,-1.425,2.7861;.8008,-.2778,2.9775;.062,2.2484,-2.2505;-.0537,2.7235,-1.4001;-.5915,1.5438,-2.2148;-.439,3.3371,.2446;.1086,2.7813,.8265;-1.335,2.9875,.3649; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1068.6864343311 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 0.014 sec Total time needed 0.024 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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-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 0.9910 0.8318 0.8165 0.9129 0.7826 0.7112 0.1257 0.6293 0.2005 0.7211 0.1194 0.7914 0.7405 0.1040 0.6908 0.7360 0.1521 0.1419 0.7370 0.1117 0.1140 0.6776 0.7430 0.7879 0.7189 0.6813 0.7688 0.1527 0.7135 0.7310 0 1 0 2 0 3 0 4 4 5 6 17 6 19 7 15 7 17 8 19 8 21 9 10 9 13 9 29 11 12 11 14 11 18 12 24 15 16 15 23 15 28 17 18 19 20 21 22 21 23 24 25 24 26 25 27 27 28 27 29 -0.013081923 -1009.953922574296 12.92040 -14.16966 -1.24926 10.42816 -11.47252 -1.04436 5.39720 -5.49798 -0.10079 1.63141 4.14672 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:-1.1558,-1.2722,-.6652;-2.0821,-2.3006,-.7648;-1.6234,-.1692,-1.4404;-1.0802,-.8145,.6791;.1701,-1.6789,-1.076;.1217,-2.3751,-1.733;3.0696,-.4485,.7592;1.741,1.0392,1.2806;1.8168,-1.969,1.9014;-2.8773,1.7422,.4754;-2.6092,1.1533,1.1842;2.1096,.3911,-1.9827;1.5089,1.1488,-2.1286;-2.6943,1.2164,-.3108;1.5077,-.3364,-1.7757;.8336,1.2046,1.6613;.2571,.6384,1.1344;3.1376,.5024,.5559;2.902,.5525,-.3963;2.2845,-2.1676,1.0741;1.598,-2.1248,.3958;.6463,-1.1934,3.2574;-.1607,-1.4253,2.7923;.8026,-.2756,2.9794;.0649,2.2496,-2.2506;-.0517,2.7256,-1.401;-.589,1.5455,-2.2151;-.4408,3.335,.2449;.1074,2.7787,.8251;-1.3369,2.9864,.3671; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1068.4186791045 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 2.064e-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 0.035 sec Total time needed 0.047 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:-1.1558,-1.2722,-.6652;-2.0821,-2.3006,-.7648;-1.6234,-.1692,-1.4404;-1.0802,-.8145,.6791;.1701,-1.6789,-1.076;.1217,-2.3751,-1.733;3.0696,-.4485,.7592;1.741,1.0392,1.2806;1.8168,-1.969,1.9014;-2.8773,1.7422,.4754;-2.6092,1.1533,1.1842;2.1096,.3911,-1.9827;1.5089,1.1488,-2.1286;-2.6943,1.2164,-.3108;1.5077,-.3364,-1.7757;.8336,1.2046,1.6613;.2571,.6384,1.1344;3.1376,.5024,.5559;2.902,.5525,-.3963;2.2845,-2.1676,1.0741;1.598,-2.1248,.3958;.6463,-1.1934,3.2574;-.1607,-1.4253,2.7923;.8026,-.2756,2.9794;.0649,2.2496,-2.2506;-.0517,2.7256,-1.401;-.589,1.5455,-2.2151;-.4408,3.335,.2449;.1074,2.7787,.8251;-1.3369,2.9864,.3671; -1010.04711168 1068.41867910 -2078.46579079 -3545.32247006 1466.85667927 -2014.07207205 1004.02496037 2.00599801 60.999966911271 60.999966911271 121.999933822542 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-6.1562 5.2866 6.4821 6.7478 7.3335 8.0544 8.4922 8.8848 9.3202 9.5411 9.9446 10.3843 10.6153 11.1582 11.3741 11.4845 11.9067 12.2206 12.4654 12.8420 13.0696 14.2129 15.7557 16.1962 17.5163 18.2890 25.0998 25.6644 25.9551 26.3446 26.8539 26.9353 27.4525 27.5434 28.5249 28.7088 28.8043 29.0103 29.1944 29.2528 29.4613 29.6441 29.8038 30.2840 30.6999 30.8420 31.0435 31.4230 31.6567 32.0018 32.2725 32.5247 32.6112 32.9355 33.1184 33.2489 33.5399 34.1462 34.3836 34.5002 34.5730 35.0922 35.1237 35.4997 35.8167 36.2325 36.5923 36.9690 37.1517 37.6287 38.0349 38.3305 38.6419 39.2794 39.6441 40.0450 40.5270 40.8988 41.2560 41.4303 41.9090 42.3419 43.3677 43.8444 44.2044 45.6683 46.1716 48.0307 48.9113 49.3354 49.9426 50.4794 51.0622 51.2962 51.3799 51.5266 51.5841 51.7288 51.7855 51.8120 51.9443 51.9584 52.0474 52.1468 52.1864 52.2573 52.3103 52.4058 52.4474 52.5101 52.5921 52.6877 52.7970 53.0724 53.5225 53.6349 54.0577 54.4820 54.5847 55.0210 55.3718 55.7633 56.5615 57.1125 57.3275 57.7374 58.0075 58.5286 58.7881 60.2557 66.2563 68.2479 68.7528 69.0455 69.3095 70.3873 70.7581 71.4947 71.9291 72.1285 72.9530 73.5524 74.6187 75.6518 75.8802 76.4300 76.8811 77.1601 77.5467 78.2103 78.4204 79.1779 87.5294 90.7517 91.8075 92.3593 273.7426 691.1255 691.6572 693.9136 694.9366 696.1851 696.7173 698.0810 698.3650 699.6658 892.6541 893.9878 901.7540 -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 0.711273 -0.384749 -0.423056 -0.428825 -0.731827 0.428865 0.430675 0.451554 0.426924 -0.851107 0.425555 -0.906358 0.442041 0.448788 0.430280 -0.911159 0.430708 -0.909437 0.444224 -0.891607 0.433731 -0.863254 0.419889 0.435611 -0.892123 0.442148 0.420717 -0.893762 0.437529 0.426751 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.2887 9.3847 9.4231 9.4288 8.7318 0.5711 0.5693 0.5484 0.5731 8.8511 0.5744 8.9064 0.5580 0.5512 0.5697 8.9112 0.5693 8.9094 0.5558 8.8916 0.5663 8.8633 0.5801 0.5644 8.8921 0.5579 0.5793 8.8938 0.5625 0.5732 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7113 -0.3847 -0.4231 -0.4288 -0.7318 0.4289 0.4307 0.4516 0.4269 -0.8511 0.4256 -0.9064 0.4420 0.4488 0.4303 -0.9112 0.4307 -0.9094 0.4442 -0.8916 0.4337 -0.8633 0.4199 0.4356 -0.8921 0.4421 0.4207 -0.8938 0.4375 0.4268 3.6379 1.0245 0.9851 0.9744 1.8949 0.7929 0.8366 0.8304 0.8394 1.6723 0.8079 1.6290 0.8304 0.8059 0.8279 1.6501 0.8248 1.6422 0.8295 1.6327 0.8228 1.6592 0.8171 0.8301 1.6364 0.8326 0.8265 1.6429 0.8282 0.8348 3.6379 1.0245 0.9851 0.9744 1.8949 0.7929 0.8366 0.8304 0.8394 1.6723 0.8079 1.6290 0.8304 0.8059 0.8279 1.6501 0.8248 1.6422 0.8295 1.6327 0.8228 1.6592 0.8171 0.8301 1.6364 0.8326 0.8265 1.6429 0.8282 0.8348 -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 0.9906 0.8315 0.8176 0.9133 0.7827 0.7108 0.1258 0.6291 0.2006 0.7210 0.1194 0.7915 0.7409 0.1043 0.6905 0.7364 0.1521 0.1423 0.7376 0.1120 0.1140 0.6777 0.7429 0.7887 0.7185 0.6815 0.7684 0.1524 0.7137 0.7307 0 1 0 2 0 3 0 4 4 5 6 17 6 19 7 15 7 17 8 19 8 21 9 10 9 13 9 29 11 12 11 14 11 18 12 24 15 16 15 23 15 28 17 18 19 20 21 22 21 23 24 25 24 26 25 27 27 28 27 29 -0.013072419 -1009.953935853879 12.92029 -14.17735 -1.25706 10.42863 -11.46979 -1.04116 5.44115 -5.53802 -0.09687 1.63511 4.15612 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:-1.1593,-1.2763,-.6726;-2.0892,-2.301,-.7743;-1.6216,-.1735,-1.4514;-1.0819,-.8179,.671;.1662,-1.6907,-1.0755;.1174,-2.3842,-1.7343;3.0649,-.4462,.7586;1.7419,1.0414,1.2831;1.8219,-1.9627,1.9007;-2.879,1.7431,.4772;-2.6118,1.1525,1.1852;2.1072,.3889,-1.9825;1.5063,1.1478,-2.124;-2.6911,1.22,-.3107;1.5058,-.339,-1.7726;.8358,1.2062,1.6653;.2588,.6396,1.1406;3.135,.5039,.5554;2.8987,.5542,-.3965;2.2861,-2.167,1.0727;1.5974,-2.1252,.3958;.654,-1.1897,3.2631;-.1568,-1.4259,2.8041;.8065,-.2733,2.9778;.0693,2.2551,-2.2509;-.0447,2.7315,-1.4017;-.5847,1.5515,-2.2136;-.4431,3.335,.2468;.1066,2.7755,.821;-1.3388,2.9854,.3697; 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 1067.6422755035 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 2.071e-02 Time for diagonalization 0.023 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.046 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:-1.1601,-1.2792,-.6737;-2.0903,-2.3036,-.7751;-1.6228,-.1782,-1.454;-1.0826,-.8179,.6693;.1654,-1.6944,-1.0757;.1167,-2.3874,-1.7353;3.0663,-.4462,.7578;1.741,1.0422,1.2822;1.8223,-1.9655,1.9011;-2.8753,1.7435,.4764;-2.6128,1.1494,1.1833;2.106,.3882,-1.9796;1.506,1.1467,-2.1267;-2.6911,1.22,-.312;1.5034,-.3401,-1.7744;.8345,1.2038,1.6655;.2579,.6401,1.1373;3.1333,.5045,.556;2.8978,.5555,-.3961;2.2873,-2.1639,1.0722;1.5969,-2.1275,.3966;.6575,-1.1875,3.2636;-.1554,-1.4261,2.8096;.8047,-.2697,2.9789;.0726,2.2571,-2.2488;-.0462,2.7366,-1.4024;-.5848,1.5563,-2.2145;-.4405,3.3361,.2488;.1071,2.7777,.8264;-1.3371,2.9884,.3708; 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 1067.5875370249 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 2.073e-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 0.021 sec Total time needed 0.034 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 1067.5829128523 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 2.073e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.032 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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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:-1.1607,-1.2821,-.6746;-2.0908,-2.307,-.7735;-1.6227,-.1821,-1.4564;-1.0832,-.8184,.6679;.1652,-1.6979,-1.0759;.1166,-2.3902,-1.7365;3.0642,-.4459,.7589;1.74,1.0378,1.2818;1.8245,-1.9612,1.9018;-2.873,1.7404,.4727;-2.6071,1.1453,1.1773;2.1027,.3881,-1.9805;1.5033,1.1476,-2.1238;-2.6874,1.2199,-.317;1.5007,-.34,-1.7739;.8327,1.2026,1.6629;.2557,.6395,1.1341;3.1322,.5046,.5546;2.8947,.5534,-.3972;2.2881,-2.166,1.0738;1.5983,-2.1271,.398;.6577,-1.1828,3.2646;-.1556,-1.4255,2.8146;.8043,-.267,2.9725;.0707,2.2606,-2.2458;-.0442,2.7379,-1.3974;-.5876,1.5607,-2.2116;-.4379,3.3418,.2539;.1102,2.7809,.8288;-1.3336,2.991,.3732; 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 1067.4975552917 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 2.074e-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 0.039 sec Total time needed 0.062 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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-6.1651 5.2724 6.4716 6.7322 7.3221 8.0224 8.4905 8.8680 9.3034 9.5508 9.9382 10.3942 10.6157 11.1403 11.3595 11.4825 11.8973 12.2115 12.4593 12.8362 13.0745 14.2057 15.7570 16.2139 17.5289 18.2968 25.0762 25.6464 25.9467 26.3408 26.8401 26.9294 27.4536 27.5290 28.5392 28.7050 28.8046 29.0130 29.1996 29.2472 29.4508 29.6224 29.7972 30.2820 30.6896 30.8387 31.0343 31.4181 31.6466 31.9895 32.2626 32.5216 32.6030 32.9149 33.1113 33.2221 33.5360 34.1209 34.3961 34.4784 34.5739 35.0955 35.1347 35.4811 35.8168 36.2235 36.5706 36.9616 37.1415 37.6039 38.0316 38.3255 38.6212 39.2782 39.6307 40.0654 40.5378 40.8941 41.2528 41.4553 41.9339 42.2690 43.3282 43.8330 44.1946 45.6267 46.2103 48.0607 48.8897 49.3556 49.9520 50.4694 51.0708 51.2842 51.3732 51.5162 51.5728 51.7184 51.7722 51.8142 51.9295 51.9444 52.0453 52.1363 52.1879 52.2496 52.2986 52.3944 52.4430 52.4949 52.5905 52.6803 52.8026 53.0622 53.5067 53.6379 54.0827 54.4686 54.5707 55.0032 55.3449 55.7407 56.5824 57.0988 57.3242 57.7217 57.9908 58.5177 58.7791 60.2200 66.2594 68.3066 68.7149 69.0960 69.3320 70.3372 70.7560 71.4786 71.8942 72.1357 72.9052 73.5515 74.6395 75.6020 75.9020 76.4171 76.8755 77.1593 77.4988 78.2116 78.4108 79.2349 87.4997 90.7451 91.7976 92.3988 273.7520 691.0952 691.6304 693.8751 694.9632 696.1713 696.7142 698.0358 698.3359 699.6743 892.6631 894.0062 901.7670 -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 0.710312 -0.384899 -0.423018 -0.429480 -0.731724 0.428486 0.430736 0.451868 0.426827 -0.850784 0.425858 -0.906081 0.442145 0.448262 0.430397 -0.910644 0.430333 -0.909616 0.444355 -0.891317 0.434067 -0.863248 0.418975 0.435997 -0.890921 0.442195 0.420342 -0.893577 0.437548 0.426604 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 4.2897 9.3849 9.4230 9.4295 8.7317 0.5715 0.5693 0.5481 0.5732 8.8508 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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 0.9903 0.8337 0.8184 0.9135 0.7830 0.7101 0.1266 0.6276 0.2017 0.7213 0.1191 0.7911 0.7421 0.1038 0.6901 0.7365 0.1525 0.1424 0.7382 0.1143 0.1137 0.6772 0.7428 0.7908 0.7162 0.6820 0.7695 0.1518 0.7140 0.7313 0 1 0 2 0 3 0 4 4 5 6 17 6 19 7 15 7 17 8 19 8 21 9 10 9 13 9 29 11 12 11 14 11 18 12 24 15 16 15 23 15 28 17 18 19 20 21 22 21 23 24 25 24 26 25 27 27 28 27 29 -0.013050008 -1009.953948221442 12.94514 -14.20393 -1.25878 10.50570 -11.53005 -1.02435 5.52861 -5.63115 -0.10254 1.62615 4.13334 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:-1.1607,-1.2821,-.6746;-2.0908,-2.307,-.7735;-1.6227,-.1821,-1.4564;-1.0832,-.8184,.6679;.1652,-1.6979,-1.0759;.1166,-2.3902,-1.7365;3.0642,-.4459,.7589;1.74,1.0378,1.2818;1.8245,-1.9612,1.9018;-2.873,1.7404,.4727;-2.6071,1.1453,1.1773;2.1027,.3881,-1.9805;1.5033,1.1476,-2.1238;-2.6874,1.2199,-.317;1.5007,-.34,-1.7739;.8327,1.2026,1.6629;.2557,.6395,1.1341;3.1322,.5046,.5546;2.8947,.5534,-.3972;2.2881,-2.166,1.0738;1.5983,-2.1271,.398;.6577,-1.1828,3.2646;-.1556,-1.4255,2.8146;.8043,-.267,2.9725;.0707,2.2606,-2.2458;-.0442,2.7379,-1.3974;-.5876,1.5607,-2.2116;-.4379,3.3418,.2539;.1102,2.7809,.8288;-1.3336,2.991,.3732; 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 1067.4975552917 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 2.074e-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 0.033 sec Total time needed 0.066 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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