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:-.7195,-1.5188,.2001;-.6618,-.9933,1.5101;-.9952,-2.8808,.2523;-1.805,-.8784,-.4854;.5424,-1.2258,-.4547;.5326,-1.5069,-1.3901;.0311,-.5551,-3.3698;.2676,.5113,2.5258;2.9492,.7598,1.2902;-1.552,1.9334,-.8271;-1.7728,.9908,-.8059;2.7562,-1.2077,1.2317;2.0615,-1.3176,.5541;-.5745,1.9258,-.7407;2.312,-1.4617,2.0422;.4402,1.4013,2.8508;-.3653,1.8769,2.581;-.0225,-1.5129,-3.1808;-.9363,-1.6565,-2.9232;2.718,1.7035,1.2782;1.9692,1.7599,1.9036;.1044,1.2758,-3.4389;-.7168,1.6081,-3.0608;.7348,1.4328,-2.713;-2.1278,2.0941,1.8858;-2.3393,1.1597,1.9646;-1.9822,2.2076,.925;1.1339,1.4277,-.8782;.959,.4802,-.6985;1.7764,1.6889,-.1755; 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 1075.6985507072 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 1.945e-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 0.036 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 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-6.4565 -6.3538 5.5410 6.3821 6.8201 7.5071 8.2932 8.7761 9.0195 9.4093 9.9300 10.0018 10.8152 10.9673 11.2802 11.4953 11.8472 12.1475 12.2572 12.5323 12.6416 12.7411 14.4381 16.2138 16.6210 17.4727 18.5093 24.8010 25.5577 25.8208 25.9867 26.3807 27.2581 27.3160 27.4847 27.8409 28.3902 28.6421 28.8790 29.0313 29.4646 29.5964 29.9152 30.0569 30.4095 30.7852 30.9408 31.0226 31.7631 31.9026 32.0679 32.4914 32.7914 33.1474 33.5558 33.6167 33.7094 33.9726 34.4050 34.7666 34.9004 35.1109 35.4112 35.6427 36.0585 36.4298 36.7407 36.9308 37.0212 37.6623 38.3562 38.6378 38.9677 39.0037 39.2337 39.5397 39.6178 40.0557 40.7175 40.8160 41.0895 41.5286 41.8201 43.1648 44.1388 44.3719 45.7101 46.3345 48.6134 49.7447 49.8561 50.3395 50.7008 50.8963 51.1828 51.2465 51.3754 51.4529 51.4729 51.6557 51.7352 51.8412 51.8638 51.9297 51.9856 52.0230 52.1041 52.2087 52.2574 52.3305 52.3785 52.4616 52.5545 52.6430 52.7545 53.2571 53.6295 53.8430 54.5555 55.0050 55.3446 55.9962 56.2340 56.6940 57.2227 57.7630 57.8573 58.2160 58.5834 60.2011 60.6771 66.4239 68.7731 69.3719 69.5470 70.3009 70.6275 71.1322 71.2729 71.8819 72.5247 72.7156 74.1521 75.5163 76.0833 76.4580 76.8663 77.0980 77.3721 77.6644 78.0605 78.1421 79.4994 88.1658 91.0729 92.3165 92.5853 274.1881 691.4530 692.1893 692.8574 695.2455 696.2251 696.7251 697.6531 699.3442 700.1726 893.5880 894.6864 902.4395 -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 0.701119 -0.416912 -0.384423 -0.435906 -0.791311 0.464485 0.440342 0.428079 0.429160 -0.907811 0.441412 -0.871801 0.462454 0.443533 0.410466 -0.893586 0.439088 -0.869347 0.420250 -0.901269 0.440966 -0.871954 0.417837 0.452564 -0.873627 0.417251 0.443619 -0.943541 0.453481 0.455379 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 4.2989 9.4169 9.3844 9.4359 8.7913 0.5355 0.5597 0.5719 0.5708 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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:-.7217,-1.5178,.2012;-.6647,-.992,1.5112;-.9962,-2.879,.254;-1.8069,-.8783,-.4851;.5404,-1.2244,-.4532;.5299,-1.5063,-1.3883;.0326,-.5549,-3.369;.2698,.5102,2.5276;2.9473,.7603,1.2889;-1.5521,1.9341,-.8279;-1.7707,.9911,-.8093;2.7568,-1.2084,1.232;2.0611,-1.3107,.5543;-.5743,1.9282,-.7438;2.3114,-1.4624,2.0421;.4423,1.4005,2.8525;-.3652,1.8745,2.5853;-.0209,-1.5138,-3.1834;-.9348,-1.6584,-2.9278;2.7175,1.7045,1.2793;1.9712,1.76,1.9079;.1039,1.276,-3.44;-.7184,1.6064,-3.063;.7329,1.4308,-2.7123;-2.1256,2.0923,1.8854;-2.3401,1.1591,1.9671;-1.9813,2.2035,.9245;1.1335,1.4289,-.8781;.9606,.4806,-.7014;1.7795,1.688,-.1779; 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 1075.5793100947 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.948e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.093 sec Total time needed 0.104 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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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:-.7262,-1.5158,.2029;-.6708,-.9889,1.5129;-.9984,-2.8755,.2567;-1.8105,-.8778,-.4855;.5368,-1.2214,-.4505;.5258,-1.5059,-1.3845;.0339,-.556,-3.3711;.2749,.508,2.5309;2.9458,.7613,1.2919;-1.5499,1.9354,-.8317;-1.7681,.9925,-.812;2.7554,-1.2051,1.2311;2.058,-1.3078,.5556;-.5721,1.9296,-.746;2.3139,-1.4642,2.0422;.4456,1.3978,2.859;-.3615,1.8709,2.5885;-.0173,-1.5156,-3.1868;-.9321,-1.6638,-2.9377;2.717,1.7059,1.2803;1.9712,1.762,1.9096;.1026,1.2732,-3.441;-.7208,1.6051,-3.0685;.7307,1.4322,-2.7136;-2.1219,2.0877,1.8849;-2.3398,1.1561,1.9702;-1.975,2.1963,.9246;1.137,1.4296,-.8827;.9572,.4842,-.6984;1.7766,1.6928,-.1781; 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 1075.4529561214 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 1.945e-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 0.020 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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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:-.7292,-1.514,.2036;-.6751,-.9862,1.5134;-1.0008,-2.8737,.2576;-1.8129,-.8763,-.4855;.5346,-1.2184,-.4488;.5256,-1.5045,-1.3821;.0353,-.5577,-3.3738;.2759,.5056,2.5356;2.9467,.7637,1.2923;-1.5508,1.9364,-.8315;-1.7686,.9932,-.8133;2.7529,-1.2006,1.2311;2.0554,-1.3108,.5569;-.5731,1.9313,-.7481;2.3159,-1.4647,2.0427;.4472,1.3955,2.8626;-.3593,1.8687,2.5904;-.0149,-1.5166,-3.1869;-.931,-1.6663,-2.9429;2.7165,1.7079,1.2807;1.9695,1.7625,1.9086;.1025,1.2711,-3.4418;-.721,1.6042,-3.0704;.7306,1.4311,-2.7146;-2.1189,2.0839,1.8865;-2.3362,1.1518,1.9698;-1.9742,2.196,.9261;1.1358,1.432,-.8823;.9608,.4847,-.7032;1.7784,1.693,-.1799; 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 1075.4622726602 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 1.950e-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 0.025 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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57.8797 58.2402 58.5727 60.2122 60.6660 66.4043 68.8042 69.3888 69.5640 70.3133 70.6793 71.1853 71.2949 71.8981 72.5312 72.7184 74.1224 75.5236 76.0907 76.4364 76.8720 77.1018 77.3873 77.6707 78.0656 78.0975 79.4659 88.1470 91.1090 92.3349 92.6447 274.2203 691.4347 692.1979 692.8603 695.2475 696.2299 696.7513 697.6633 699.3274 700.1523 893.5940 894.7158 902.4662 -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 0.699756 -0.417511 -0.382190 -0.435315 -0.791446 0.464034 0.440352 0.427872 0.429157 -0.907670 0.441456 -0.871764 0.462462 0.443468 0.410353 -0.893180 0.439173 -0.869269 0.419573 -0.901543 0.440766 -0.872070 0.417960 0.452814 -0.874201 0.417770 0.443570 -0.943169 0.453321 0.455472 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 9.4175 9.3822 9.4353 8.7914 0.5360 0.5596 0.5721 0.5708 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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 0.0000 0.8691 0.9947 0.8230 0.8735 0.6696 0.1153 0.1413 0.1221 0.6898 0.1414 0.7534 0.1091 0.7253 0.7226 0.6776 0.1397 0.6854 0.8109 0.1487 0.7091 0.1319 0.1240 0.7975 0.6968 0.1757 0.7780 0.7055 0.1072 0.7980 0.6895 0.6611 0.6489 0 1 0 2 0 3 0 4 4 5 4 12 4 28 5 17 6 17 6 21 7 15 8 11 8 19 9 10 9 13 9 26 11 12 11 14 13 27 15 16 15 20 16 24 17 18 19 20 19 29 21 22 21 23 23 27 24 25 24 26 27 28 27 29 -0.013419416 -1009.952909401178 8.74956 -9.43351 -0.68394 15.00784 -15.32355 -0.31571 -3.34404 3.23319 -0.11085 0.76141 1.93534 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:-.7316,-1.5126,.2034;-.6781,-.985,1.5134;-1.0035,-2.873,.2569;-1.8149,-.8746,-.4855;.5329,-1.2171,-.4483;.5256,-1.5037,-1.3815;.0374,-.5588,-3.3737;.2774,.504,2.5395;2.9461,.7645,1.289;-1.5509,1.9374,-.8319;-1.7702,.9945,-.8127;2.7532,-1.2028,1.2314;2.0536,-1.3054,.5577;-.5733,1.9312,-.7485;2.315,-1.4625,2.0432;.4484,1.3946,2.8642;-.3592,1.8663,2.5932;-.0128,-1.5177,-3.1877;-.9292,-1.668,-2.9446;2.7162,1.7088,1.2803;1.9696,1.762,1.9086;.1028,1.2705,-3.4436;-.7205,1.6022,-3.0706;.7315,1.429,-2.7164;-2.1172,2.0812,1.8874;-2.3303,1.1477,1.9682;-1.9739,2.1964,.9269;1.1362,1.433,-.8833;.9586,.4866,-.7013;1.7785,1.6942,-.1809; 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 1075.3308336695 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 1.952e-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 0.018 sec Total time needed 0.030 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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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:-.7316,-1.5126,.2034;-.6781,-.985,1.5134;-1.0035,-2.873,.2569;-1.8149,-.8746,-.4855;.5329,-1.2171,-.4483;.5256,-1.5037,-1.3815;.0374,-.5588,-3.3737;.2774,.504,2.5395;2.9461,.7645,1.289;-1.5509,1.9374,-.8319;-1.7702,.9945,-.8127;2.7532,-1.2028,1.2314;2.0536,-1.3054,.5577;-.5733,1.9312,-.7485;2.315,-1.4625,2.0432;.4484,1.3946,2.8642;-.3592,1.8663,2.5932;-.0128,-1.5177,-3.1877;-.9292,-1.668,-2.9446;2.7162,1.7088,1.2803;1.9696,1.762,1.9086;.1028,1.2705,-3.4436;-.7205,1.6022,-3.0706;.7315,1.429,-2.7164;-2.1172,2.0812,1.8874;-2.3303,1.1477,1.9682;-1.9739,2.1964,.9269;1.1362,1.433,-.8833;.9586,.4866,-.7013;1.7785,1.6942,-.1809; 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 1075.3308336695 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 1.952e-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 0.037 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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