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:-.5766,-.8638,-1.1436;-1.8634,-.686,-1.6693;.0736,.3991,-1.0695;-.72,-1.359,.1847;.2409,-1.724,-1.9523;-.2381,-2.5191,-2.1914;2.6197,.6662,-1.7326;-.7101,2.6828,1.6141;2.3787,-2.14,.755;-1.3081,2.9693,-.109;-2.172,2.5086,-.0665;2.8443,-2.2477,-.9404;3.2442,-1.3719,-1.0747;-.7664,2.3655,-.6251;1.9677,-2.1615,-1.3559;-.4416,2.2983,2.4719;.4259,1.9087,2.3018;3.4054,.5473,-1.1914;3.0877,.7474,-.2933;1.973,-1.9303,1.6271;1.0348,-2.0803,1.4823;-2.2522,.2136,2.3171;-1.7423,-.4188,1.8015;-1.6245,.9451,2.4979;-3.488,1.2833,.0863;-3.1969,.8999,.9405;-3.2008,.6386,-.5693;1.8507,.7775,1.2001;1.9604,-.1509,1.5075;1.1362,.7123,.5554; 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 1065.8252402956 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 2.229e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.024 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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57.8732 58.5820 58.9506 60.1300 66.9160 68.2032 69.2627 69.6476 69.9455 70.8397 71.1625 71.4828 71.5610 72.0219 72.7241 73.2234 74.8954 75.8810 76.3071 76.5869 77.2128 77.4676 77.6248 77.8482 78.0415 78.2189 87.1800 90.5971 92.0938 92.2326 273.6772 690.6414 691.4488 694.9492 695.9832 696.1617 696.5233 697.7998 698.6144 698.9216 892.6310 893.8261 901.9402 -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 0.698964 -0.400531 -0.422410 -0.424072 -0.712979 0.421225 0.420597 0.438063 0.444580 -0.887980 0.441473 -0.903822 0.430848 0.422833 0.448169 -0.894193 0.426139 -0.863155 0.437422 -0.883054 0.423181 -0.892221 0.425637 0.441973 -0.890632 0.441158 0.433148 -0.901183 0.444363 0.436458 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 4.3010 9.4005 9.4224 9.4241 8.7130 0.5788 0.5794 0.5619 0.5554 8.8880 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PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1065.5294939004 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 2.233e-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 0.025 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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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:-.5821,-.88,-1.1465;-1.8763,-.7102,-1.661;.0673,.3853,-1.0756;-.7202,-1.3723,.1846;.2355,-1.739,-1.9566;-.2403,-2.531,-2.2064;2.6414,.6859,-1.7363;-.6963,2.6653,1.6131;2.3731,-2.1287,.7691;-1.3217,2.9885,-.0913;-2.1801,2.515,-.0564;2.844,-2.245,-.9279;3.2366,-1.3666,-1.0705;-.7815,2.4085,-.6348;1.9708,-2.1672,-1.3486;-.423,2.2654,2.463;.4441,1.8791,2.2834;3.414,.5462,-1.183;3.0837,.7459,-.2893;1.9593,-1.9144,1.6365;1.0225,-2.0517,1.4687;-2.2536,.2149,2.3064;-1.7513,-.4317,1.8018;-1.6115,.9361,2.4842;-3.4862,1.2941,.0889;-3.1868,.9035,.9374;-3.2142,.6472,-.5683;1.8604,.7902,1.2015;1.9687,-.1352,1.516;1.146,.7123,.5567; 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 1065.2705734989 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 2.243e-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 0.011 sec Total time needed 0.022 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:-.5838,-.8805,-1.1454;-1.8775,-.7115,-1.661;.0633,.3855,-1.0741;-.721,-1.3741,.1856;.2343,-1.7383,-1.9559;-.2414,-2.5303,-2.2076;2.6422,.6859,-1.7356;-.6967,2.6631,1.6123;2.3717,-2.1292,.7704;-1.3214,2.9906,-.0945;-2.179,2.5161,-.0498;2.8447,-2.2442,-.9271;3.2359,-1.3648,-1.0672;-.7818,2.4058,-.6327;1.9704,-2.1676,-1.3464;-.4227,2.2631,2.4618;.4448,1.8773,2.2819;3.4161,.5474,-1.1836;3.088,.7462,-.2888;1.9578,-1.9114,1.6367;1.0208,-2.0479,1.4695;-2.2527,.2128,2.3047;-1.7522,-.4337,1.798;-1.6096,.9334,2.4822;-3.4847,1.2944,.0888;-3.1856,.9058,.9387;-3.2108,.647,-.568;1.8616,.7906,1.1961;1.9666,-.134,1.5156;1.1449,.713,.5541; 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 1065.4084896039 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 2.242e-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 0.020 sec Total time needed 0.055 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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-6.5136 -6.3221 5.4050 6.6196 6.9249 7.1366 7.8931 8.4171 8.7991 9.2443 9.6799 10.1393 10.6232 11.0683 11.4046 11.5760 11.6820 11.9866 12.1355 12.3910 12.5657 13.2441 13.4965 15.6527 16.7805 17.1921 18.1601 25.0231 25.7547 26.1219 26.6369 26.7844 26.8698 27.5040 27.8281 27.9865 28.5691 28.6406 28.7763 28.9756 29.1377 29.4336 29.6436 29.9333 30.2875 30.4087 30.7546 31.1981 31.3690 31.6404 31.9443 32.1811 32.3902 32.8045 33.0552 33.4274 33.6670 33.7223 34.1143 34.3101 34.3590 34.6462 34.9476 35.3790 35.4445 35.8277 35.9064 36.2826 36.5470 36.6224 37.1272 37.4632 38.1503 38.2768 39.3376 39.7932 40.4631 40.6683 40.8888 41.5943 42.4048 42.7059 42.8228 43.7726 43.8581 45.2976 45.4770 46.5369 48.1298 49.2019 49.3768 50.3912 50.6537 51.0784 51.2306 51.3096 51.4607 51.5994 51.6528 51.7216 51.7350 51.7542 51.9092 51.9804 52.0294 52.1074 52.1391 52.2119 52.2904 52.4056 52.4407 52.4904 52.5665 52.7677 52.7880 53.1360 53.3910 53.5978 54.0428 54.5236 54.8896 55.3737 56.0163 56.6292 56.9425 57.4330 57.5086 57.8387 58.5422 58.9237 60.1450 66.9207 68.1934 69.3051 69.6376 69.9756 70.7634 71.1468 71.5799 71.6327 71.9884 72.6660 73.3298 74.8865 75.9038 76.4056 76.6578 77.2170 77.4511 77.6316 77.8379 78.1203 78.2002 87.1585 90.5198 92.0044 92.2873 273.6385 690.6121 691.4606 695.0152 695.9788 696.1973 696.6427 697.7538 698.6082 699.0069 892.6176 893.8251 901.8988 -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 0.700350 -0.402073 -0.423423 -0.424937 -0.713324 0.421094 0.420034 0.437819 0.443968 -0.886383 0.442268 -0.903666 0.430833 0.420852 0.447906 -0.895665 0.427373 -0.862983 0.438211 -0.883680 0.423846 -0.892810 0.425665 0.442658 -0.890820 0.442073 0.432803 -0.899300 0.445110 0.436201 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 4.2997 9.4021 9.4234 9.4249 8.7133 0.5789 0.5800 0.5622 0.5560 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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 0.9171 0.8117 0.8410 0.9717 0.7860 0.1068 0.7968 0.1414 0.6915 0.1626 0.6699 0.6793 0.7783 0.1544 0.7157 0.7055 0.1220 0.7448 0.1569 0.7079 0.1225 0.7769 0.1613 0.7632 0.6760 0.1553 0.6778 0.7632 0.6718 0.7284 0 1 0 2 0 3 0 4 4 5 4 14 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012887700 -1009.955304403241 7.06680 -7.03626 0.03054 5.53329 -6.60302 -1.06973 8.40057 -9.59480 -1.19423 1.60357 4.07595 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:-.5878,-.8808,-1.1428;-1.8791,-.7117,-1.6622;.0551,.3859,-1.0685;-.7249,-1.3776,.1873;.2323,-1.7364,-1.953;-.244,-2.5276,-2.2086;2.6455,.682,-1.7353;-.6962,2.6624,1.6126;2.3679,-2.1294,.7731;-1.3196,2.99,-.0961;-2.1784,2.5176,-.0511;2.8455,-2.2412,-.9243;3.2358,-1.3614,-1.0629;-.7791,2.4017,-.6297;1.9693,-2.1671,-1.3418;-.4234,2.26,2.4608;.4451,1.8755,2.281;3.4212,.5517,-1.1834;3.0923,.7455,-.2873;1.9544,-1.9058,1.6378;1.0168,-2.0418,1.4742;-2.2497,.2069,2.3021;-1.7536,-.4389,1.7899;-1.604,.925,2.4811;-3.4822,1.2948,.0918;-3.1838,.9059,.9424;-3.2038,.6502,-.5675;1.8579,.7925,1.1896;1.9673,-.1333,1.5063;1.1456,.7156,.5433; 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 1065.8599246854 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 2.235e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.028 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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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:-.5907,-.8834,-1.1413;-1.8813,-.7138,-1.6616;.0512,.3831,-1.0634;-.7289,-1.3831,.1879;.2307,-1.7376,-1.9513;-.2462,-2.5269,-2.2111;2.6533,.6842,-1.7384;-.6963,2.6592,1.6147;2.3656,-2.1246,.7773;-1.3194,2.9927,-.0947;-2.1778,2.5195,-.0493;2.8435,-2.2401,-.9197;3.2377,-1.3625,-1.0612;-.7788,2.405,-.6292;1.9691,-2.1656,-1.3404;-.4209,2.2541,2.4607;.4469,1.87,2.2766;3.4251,.5483,-1.1821;3.0946,.7529,-.289;1.9507,-1.9006,1.6409;1.013,-2.035,1.4763;-2.2477,.2016,2.2996;-1.7529,-.4435,1.7853;-1.6023,.9203,2.4773;-3.4798,1.2964,.0941;-3.1804,.9053,.9436;-3.2029,.6532,-.567;1.8613,.793,1.1813;1.9598,-.1317,1.5057;1.1463,.7199,.5374; 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 1066.1028359558 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 2.234e-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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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:-.5924,-.8876,-1.1407;-1.884,-.7183,-1.6595;.0499,.3789,-1.0605;-.7315,-1.3892,.1879;.2297,-1.7403,-1.9517;-.2473,-2.5277,-2.2151;2.662,.688,-1.7419;-.6957,2.6558,1.6172;2.3629,-2.1167,.7818;-1.3199,2.9981,-.092;-2.1769,2.5225,-.0428;2.8414,-2.2398,-.9154;3.2371,-1.3627,-1.0562;-.7809,2.4116,-.6293;1.9689,-2.1641,-1.3383;-.4163,2.2459,2.4601;.4513,1.8643,2.27;3.4298,.548,-1.1814;3.0942,.7516,-.29;1.9444,-1.8938,1.6443;1.0076,-2.0302,1.4755;-2.2471,.1979,2.2966;-1.7524,-.4478,1.783;-1.6017,.9167,2.4739;-3.4771,1.2992,.0948;-3.178,.9041,.9425;-3.2067,.655,-.5668;1.8613,.7975,1.1776;1.9638,-.1267,1.5014;1.1461,.7205,.5337; 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 1066.1579959595 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 2.236e-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 0.018 sec Total time needed 0.031 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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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 1066.1206766923 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 2.237e-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 0.024 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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-6.5010 -6.3041 5.4166 6.6205 6.9251 7.1435 7.8970 8.4358 8.8118 9.2633 9.7101 10.1671 10.6423 11.1009 11.4208 11.5955 11.6868 11.9926 12.1423 12.4062 12.5865 13.2543 13.5079 15.6490 16.7682 17.1985 18.1484 25.0017 25.7525 26.1220 26.6488 26.7876 26.8737 27.5170 27.8259 28.0002 28.5723 28.6405 28.7761 28.9597 29.1330 29.4397 29.6376 29.9328 30.3043 30.4000 30.7508 31.2001 31.3862 31.6415 31.9533 32.1909 32.4151 32.7992 33.1063 33.4393 33.7312 33.7606 34.1139 34.3279 34.3830 34.6780 34.9769 35.3975 35.4578 35.8497 35.9336 36.2977 36.5640 36.6662 37.1649 37.4478 38.1449 38.2773 39.3230 39.7680 40.3703 40.6600 40.8783 41.5994 42.4248 42.6969 42.8364 43.8283 43.8577 45.2600 45.5071 46.5818 48.1426 49.2180 49.3748 50.4055 50.6535 51.0789 51.2379 51.3192 51.4701 51.6093 51.6634 51.7246 51.7362 51.7672 51.9096 51.9757 52.0332 52.1185 52.1336 52.2209 52.3044 52.4111 52.4362 52.5039 52.5691 52.7810 52.8130 53.1474 53.4137 53.6081 54.0511 54.5078 54.8979 55.4331 56.0193 56.6753 56.9466 57.4307 57.5121 57.8453 58.5636 58.9282 60.1597 66.9212 68.1940 69.3476 69.6496 69.9875 70.8029 71.1844 71.6023 71.6723 72.0664 72.7841 73.3710 74.9011 75.9434 76.4117 76.6623 77.2661 77.4550 77.6705 77.8519 78.1852 78.2295 87.1585 90.5177 92.0268 92.2819 273.6618 690.6400 691.4956 695.0390 696.0245 696.2274 696.6657 697.7603 698.6528 699.0427 892.6285 893.8216 901.8949 -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 0.699614 -0.401923 -0.422302 -0.425125 -0.713148 0.421108 0.419005 0.437467 0.444229 -0.886073 0.442527 -0.903698 0.430554 0.419868 0.448213 -0.895975 0.427753 -0.862913 0.438962 -0.883771 0.424675 -0.893849 0.426543 0.442759 -0.891039 0.442453 0.432524 -0.900738 0.445517 0.436784 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 4.3004 9.4019 9.4223 9.4251 8.7131 0.5789 0.5810 0.5625 0.5558 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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:-.5939,-.8913,-1.1392;-1.885,-.7218,-1.6591;.0473,.3758,-1.056;-.7334,-1.3965,.188;.2297,-1.7406,-1.9523;-.2469,-2.5276,-2.2184;2.6722,.6878,-1.747;-.6933,2.6558,1.6206;2.3569,-2.1161,.7836;-1.3199,3,-.0882;-2.1772,2.5245,-.0446;2.8397,-2.2383,-.9112;3.2355,-1.3619,-1.0557;-.7791,2.4149,-.625;1.9668,-2.1648,-1.3344;-.4153,2.2433,2.4621;.4525,1.8626,2.2708;3.4363,.5485,-1.1815;3.0949,.7525,-.292;1.9415,-1.8877,1.6461;1.0041,-2.0244,1.4814;-2.2459,.193,2.2945;-1.7533,-.4528,1.7788;-1.598,.9087,2.4743;-3.4781,1.3003,.0959;-3.1762,.9053,.9427;-3.2053,.6583,-.5671;1.8592,.8017,1.1707;1.9601,-.1221,1.4968;1.1466,.7232,.524; 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 1066.1476136073 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 2.236e-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 0.024 sec Total time needed 0.035 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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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 1066.1476136073 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 2.236e-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 0.023 sec Total time needed 0.049 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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