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:-.2168,-1.7748,-.0999;.8358,-2.5866,-.4692;-1.4422,-2.4181,-.1695;-.0171,-1.2811,1.1982;-.2755,-.6264,-1.0851;-1.0005,.0652,-.8788;.5748,-.1015,-1.3559;-.5384,3.7815,-1.8311;3.9222,1.4622,.6295;1.5617,2.2223,1.3122;1.5962,.9155,-1.7323;2.2197,1.0333,-.9863;-2.0355,1.1107,-.5127;-1.922,1.1959,.4827;1.0973,1.7486,-1.7907;-2.8653,.6107,-.6769;3.0267,1.1215,.5813;3.0688,.1768,.8704;-.2511,3.026,-1.3158;-1.0436,2.4783,-1.1534;.7747,2.764,1.4694;.5251,3.1011,.5994;-3.8995,-.8358,-.8561;-4.448,-1.0189,-.0914;-3.2328,-1.5335,-.8535;-1.4256,1.2687,2.0048;-.6255,1.8407,1.9518;-1.0868,.3851,2.1773;3.0423,-1.46,1.258;2.3423,-1.5721,1.9073;2.7182,-1.9626,.5019; 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 1092.6358786948 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 2.020e-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 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:-.2168,-1.7748,-.0999;.8358,-2.5866,-.4692;-1.4422,-2.4181,-.1695;-.0171,-1.2811,1.1982;-.2755,-.6264,-1.0851;-1.0005,.0652,-.8788;.5748,-.1015,-1.3559;-.5384,3.7815,-1.8311;3.9222,1.4622,.6295;1.5617,2.2223,1.3122;1.5962,.9155,-1.7323;2.2197,1.0333,-.9863;-2.0355,1.1107,-.5127;-1.922,1.1959,.4827;1.0973,1.7486,-1.7907;-2.8653,.6107,-.6769;3.0267,1.1215,.5813;3.0688,.1768,.8704;-.2511,3.026,-1.3158;-1.0436,2.4783,-1.1534;.7747,2.764,1.4694;.5251,3.1011,.5994;-3.8995,-.8358,-.8561;-4.448,-1.0189,-.0914;-3.2328,-1.5335,-.8535;-1.4256,1.2687,2.0048;-.6255,1.8407,1.9518;-1.0868,.3851,2.1773;3.0423,-1.46,1.258;2.3423,-1.5721,1.9073;2.7182,-1.9626,.5019; -1010.55686643 1092.63587869 -2103.19274512 -3577.74091623 1474.54817110 -2014.97267485 1004.41580842 2.00611406 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-11.6645 -11.5473 -11.3822 -10.9385 -10.9008 -10.7806 -10.7578 -10.4986 -10.4445 -10.1810 -9.8629 2.1563 2.9081 3.1762 3.8156 4.2304 4.9435 5.3899 5.7372 5.7923 5.9180 7.0421 7.4012 7.8290 8.1098 8.1809 8.4813 8.5804 8.8120 8.9573 9.2434 9.8443 10.7266 11.3883 12.9882 14.3628 14.9921 21.4757 21.7540 22.5304 22.6833 22.9744 23.0776 23.1884 23.7507 24.1287 24.4019 24.5379 25.0361 25.3701 25.6970 25.8625 26.1139 26.2609 26.5424 26.6483 26.8030 27.3230 27.7719 27.9135 28.4298 28.7144 29.1316 29.5695 29.8106 29.8709 30.2589 30.7002 30.7983 31.1363 31.3278 31.4488 31.8097 31.8801 32.2135 32.3948 32.7467 32.9627 33.1948 33.6372 33.7078 34.4547 34.7135 34.9558 35.3771 35.9527 36.0304 36.3952 36.6364 37.1577 37.4192 37.5814 38.4343 38.7610 39.4137 40.3446 40.8090 41.2300 42.0643 45.1189 45.7364 45.9396 46.4511 47.0104 47.4047 47.5397 47.6362 47.7126 47.7925 47.8143 47.9242 47.9745 48.0049 48.0160 48.0467 48.1697 48.2521 48.3953 48.4875 48.6074 48.6388 48.7856 48.8680 48.9869 49.2242 49.3750 49.4653 49.8623 51.0272 51.1690 52.0829 52.3057 52.3808 52.8221 53.1566 53.3038 53.9452 54.1744 54.5062 55.9194 56.9210 59.9460 64.9523 65.3299 66.6017 66.7393 67.2983 67.8039 68.5184 68.7791 69.2995 69.5047 69.7494 71.0819 72.1174 72.6664 72.8335 73.3780 73.9741 74.2494 75.1609 75.2898 76.3652 79.5805 82.1505 88.4382 88.9377 89.5181 270.3398 686.2634 688.1616 689.4997 691.5002 692.6434 693.2561 694.9469 696.0864 698.6119 890.5212 891.6664 899.7251 -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 0.737183 -0.374707 -0.378133 -0.405187 -0.811073 0.499543 0.513112 0.436715 0.437340 0.442728 -0.893954 0.458127 -0.936038 0.470510 0.451196 0.473350 -0.881432 0.471093 -0.874186 0.468288 -0.879465 0.433748 -0.839637 0.431444 0.456877 -0.879193 0.459293 0.439452 -0.838354 0.449391 0.461969 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 4.2628 9.3747 9.3781 9.4052 8.8111 0.5005 0.4869 0.5633 0.5627 0.5573 8.8940 0.5419 8.9360 0.5295 0.5488 0.5266 8.8814 0.5289 8.8742 0.5317 8.8795 0.5663 8.8396 0.5686 0.5431 8.8792 0.5407 0.5605 8.8384 0.5506 0.5380 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 0.7372 -0.3747 -0.3781 -0.4052 -0.8111 0.4995 0.5131 0.4367 0.4373 0.4427 -0.8940 0.4581 -0.9360 0.4705 0.4512 0.4734 -0.8814 0.4711 -0.8742 0.4683 -0.8795 0.4337 -0.8396 0.4314 0.4569 -0.8792 0.4593 0.4395 -0.8384 0.4494 0.4620 3.6123 1.0370 1.0347 1.0023 1.8162 0.7744 0.7615 0.7926 0.7908 0.8183 1.6760 0.8130 1.6669 0.8058 0.8136 0.8008 1.6860 0.8024 1.6794 0.7952 1.6587 0.8219 1.6977 0.7949 0.7952 1.6777 0.8135 0.8058 1.7231 0.7880 0.7867 3.6123 1.0370 1.0347 1.0023 1.8162 0.7744 0.7615 0.7926 0.7908 0.8183 1.6760 0.8130 1.6669 0.8058 0.8136 0.8008 1.6860 0.8024 1.6794 0.7952 1.6587 0.8219 1.6977 0.7949 0.7952 1.6777 0.8135 0.8058 1.7231 0.7880 0.7867 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 0.9561 0.9446 0.9022 0.7225 0.5285 0.5078 0.2354 0.2466 0.7899 0.7886 0.7256 0.6715 0.7059 0.1382 0.5915 0.6571 0.1143 0.2092 0.1050 0.1399 0.6311 0.1697 0.6754 0.7410 0.1537 0.7960 0.7361 0.6606 0.7620 0.7697 0.7422 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 19 13 25 14 18 15 22 16 17 17 28 18 19 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013491388 -1010.459317042421 2.17707 -1.89594 0.28114 20.79780 -19.48376 1.31404 -0.11306 0.01612 -0.09694 1.34727 3.42449 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:-.2177,-1.7763,-.1;.8349,-2.588,-.4682;-1.4434,-2.4192,-.1705;-.0189,-1.2831,1.1993;-.2758,-.6281,-1.0847;-1,.0639,-.8782;.574,-.1039,-1.3567;-.5346,3.7834,-1.8317;3.9209,1.4629,.6277;1.5606,2.2235,1.3135;1.5952,.914,-1.7331;2.2188,1.032,-.9875;-2.0341,1.111,-.5114;-1.9213,1.1945,.4842;1.0956,1.7467,-1.7907;-2.864,.6122,-.6772;3.0257,1.1211,.5811;3.0692,.1762,.8712;-.2509,3.0281,-1.314;-1.044,2.4804,-1.1546;.7734,2.7653,1.4698;.5245,3.1018,.5995;-3.8961,-.8342,-.8555;-4.4505,-1.019,-.0944;-3.2331,-1.5353,-.8548;-1.4258,1.2691,2.006;-.6261,1.842,1.9532;-1.0851,.386,2.1782;3.0441,-1.4579,1.2579;2.3429,-1.5717,1.9062;2.7214,-1.9606,.5009; 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 1092.5499974468 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 2.021e-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 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:-.2177,-1.7763,-.1;.8349,-2.588,-.4682;-1.4434,-2.4192,-.1705;-.0189,-1.2831,1.1993;-.2758,-.6281,-1.0847;-1,.0639,-.8782;.574,-.1039,-1.3567;-.5346,3.7834,-1.8317;3.9209,1.4629,.6277;1.5606,2.2235,1.3135;1.5952,.914,-1.7331;2.2188,1.032,-.9875;-2.0341,1.111,-.5114;-1.9213,1.1945,.4842;1.0956,1.7467,-1.7907;-2.864,.6122,-.6772;3.0257,1.1211,.5811;3.0692,.1762,.8712;-.2509,3.0281,-1.314;-1.044,2.4804,-1.1546;.7734,2.7653,1.4698;.5245,3.1018,.5995;-3.8961,-.8342,-.8555;-4.4505,-1.019,-.0944;-3.2331,-1.5353,-.8548;-1.4258,1.2691,2.006;-.6261,1.842,1.9532;-1.0851,.386,2.1782;3.0441,-1.4579,1.2579;2.3429,-1.5717,1.9062;2.7214,-1.9606,.5009; -1010.55684907 1092.54999745 -2103.10684652 -3577.58221463 1474.47536812 -2014.96935171 1004.41250265 2.00611735 61.000037104089 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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:-.2181,-1.7791,-.0996;.8352,-2.5897,-.4669;-1.4437,-2.4227,-.1714;-.0206,-1.2861,1.2006;-.2761,-.6308,-1.0834;-.9996,.0615,-.8764;.5732,-.1069,-1.3564;-.5304,3.7858,-1.832;3.9192,1.4638,.6252;1.5589,2.2251,1.3145;1.5939,.9117,-1.7345;2.2174,1.0297,-.9886;-2.0323,1.1111,-.5107;-1.9191,1.1975,.4847;1.0944,1.7443,-1.7914;-2.8621,.6116,-.6748;3.0243,1.1211,.5805;3.0692,.176,.8714;-.2496,3.0291,-1.3148;-1.0446,2.4855,-1.1513;.7721,2.7673,1.4709;.5222,3.1024,.6002;-3.8956,-.8335,-.858;-4.4535,-1.0181,-.0993;-3.2318,-1.5339,-.8547;-1.4259,1.269,2.0073;-.6271,1.8432,1.9546;-1.083,.3864,2.1787;3.0454,-1.4552,1.2574;2.3428,-1.571,1.9042;2.725,-1.9583,.4995; 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 1092.3485016775 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 2.021e-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 0.023 sec Total time needed 0.039 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 4.2627 9.3742 9.3784 9.4061 8.8104 0.5004 0.4868 0.5632 0.5630 0.5574 8.8939 0.5421 8.9361 0.5296 0.5490 0.5266 8.8818 0.5288 8.8740 0.5317 8.8794 0.5662 8.8400 0.5685 0.5430 8.8790 0.5408 0.5607 8.8380 0.5502 0.5381 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 0.7373 -0.3742 -0.3784 -0.4061 -0.8104 0.4996 0.5132 0.4368 0.4370 0.4426 -0.8939 0.4579 -0.9361 0.4704 0.4510 0.4734 -0.8818 0.4712 -0.8740 0.4683 -0.8794 0.4338 -0.8400 0.4315 0.4570 -0.8790 0.4592 0.4393 -0.8380 0.4498 0.4619 3.6121 1.0376 1.0343 1.0010 1.8170 0.7745 0.7616 0.7926 0.7911 0.8183 1.6760 0.8133 1.6667 0.8059 0.8137 0.8007 1.6853 0.8021 1.6795 0.7951 1.6587 0.8219 1.6972 0.7949 0.7951 1.6779 0.8135 0.8059 1.7238 0.7877 0.7865 3.6121 1.0376 1.0343 1.0010 1.8170 0.7745 0.7616 0.7926 0.7911 0.8183 1.6760 0.8133 1.6667 0.8059 0.8137 0.8007 1.6853 0.8021 1.6795 0.7951 1.6587 0.8219 1.6972 0.7949 0.7951 1.6779 0.8135 0.8059 1.7238 0.7877 0.7865 -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 0.9573 0.9441 0.9009 0.7233 0.5285 0.5081 0.2356 0.2463 0.7897 0.7889 0.7260 0.6716 0.7062 0.1384 0.5916 0.6572 0.1141 0.2093 0.1049 0.1397 0.6302 0.1703 0.6756 0.7407 0.1536 0.7959 0.7358 0.6607 0.7620 0.7693 0.7427 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 19 13 25 14 18 15 22 16 17 17 28 18 19 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013482407 -1010.459324867084 2.19084 -1.90927 0.28157 20.83472 -19.52259 1.31213 -0.12735 0.01868 -0.10867 1.34639 3.42226 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:-.2179,-1.7807,-.0991;.8361,-2.5904,-.4663;-1.4429,-2.4251,-.1709;-.0207,-1.2876,1.2012;-.2765,-.632,-1.0824;-.9993,.061,-.8751;.5726,-.1085,-1.3565;-.5282,3.7865,-1.8312;3.918,1.4644,.6239;1.5581,2.2263,1.3148;1.5932,.9107,-1.7351;2.2162,1.029,-.9889;-2.0317,1.1113,-.5095;-1.9188,1.1954,.4861;1.0936,1.7433,-1.792;-2.8615,.6121,-.6746;3.0232,1.1215,.5799;3.0683,.1764,.8707;-.2486,3.0306,-1.3124;-1.0427,2.4843,-1.154;.7714,2.7686,1.4712;.5218,3.1039,.6005;-3.8959,-.8328,-.8598;-4.4548,-1.0172,-.1024;-3.2315,-1.5325,-.8546;-1.4256,1.2698,2.0086;-.6265,1.8436,1.9559;-1.0832,.387,2.1797;3.0451,-1.4541,1.2567;2.3421,-1.5704,1.9026;2.7263,-1.9577,.4987; 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 1092.2686579999 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 2.022e-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 0.019 sec Total time needed 0.036 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 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:-.2179,-1.7807,-.0991;.8361,-2.5904,-.4663;-1.4429,-2.4251,-.1709;-.0207,-1.2876,1.2012;-.2765,-.632,-1.0824;-.9993,.061,-.8751;.5726,-.1085,-1.3565;-.5282,3.7865,-1.8312;3.918,1.4644,.6239;1.5581,2.2263,1.3148;1.5932,.9107,-1.7351;2.2162,1.029,-.9889;-2.0317,1.1113,-.5095;-1.9188,1.1954,.4861;1.0936,1.7433,-1.792;-2.8615,.6121,-.6746;3.0232,1.1215,.5799;3.0683,.1764,.8707;-.2486,3.0306,-1.3124;-1.0427,2.4843,-1.154;.7714,2.7686,1.4712;.5218,3.1039,.6005;-3.8959,-.8328,-.8598;-4.4548,-1.0172,-.1024;-3.2315,-1.5325,-.8546;-1.4256,1.2698,2.0086;-.6265,1.8436,1.9559;-1.0832,.387,2.1797;3.0451,-1.4541,1.2567;2.3421,-1.5704,1.9026;2.7263,-1.9577,.4987; -1010.55677549 1092.26865800 -2102.82543349 -3577.01378280 1474.18834931 -2014.96998342 1004.41320793 2.00611657 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-11.6627 -11.5445 -11.3830 -10.9400 -10.8911 -10.7872 -10.7561 -10.4966 -10.4462 -10.1774 -9.8580 2.1565 2.9078 3.1738 3.8130 4.2263 4.9366 5.3939 5.7238 5.7934 5.9192 7.0423 7.4026 7.8291 8.1076 8.1727 8.4787 8.5756 8.8184 8.9636 9.2424 9.8469 10.7279 11.3946 12.9738 14.3636 14.9896 21.4807 21.7581 22.5102 22.6831 22.9756 23.0893 23.1881 23.7553 24.1283 24.3941 24.5418 25.0388 25.3710 25.6947 25.8582 26.1217 26.2452 26.5440 26.6451 26.7904 27.3223 27.7764 27.9075 28.4309 28.7019 29.1318 29.5850 29.8051 29.8669 30.2561 30.6977 30.7899 31.1381 31.3230 31.4489 31.7955 31.8842 32.2140 32.3900 32.7369 32.9597 33.1948 33.6467 33.7046 34.4524 34.7045 34.9563 35.3812 35.9658 36.0234 36.4054 36.6300 37.1539 37.4135 37.5779 38.4307 38.7653 39.4038 40.3271 40.8201 41.2208 42.0526 45.1171 45.7372 45.9276 46.4485 46.9993 47.4040 47.5484 47.6439 47.7232 47.7956 47.8222 47.9236 47.9736 48.0060 48.0208 48.0477 48.1677 48.2510 48.3963 48.4882 48.6101 48.6247 48.7863 48.8706 48.9742 49.2197 49.3822 49.4774 49.8727 51.0165 51.1617 52.0734 52.3061 52.3766 52.8256 53.1494 53.3157 53.9531 54.1687 54.5016 55.9258 56.9129 59.9667 64.9202 65.3323 66.5849 66.7275 67.2787 67.7597 68.5189 68.7763 69.2942 69.4969 69.7496 71.0963 72.0794 72.6472 72.8358 73.3733 73.9860 74.2520 75.1819 75.3216 76.3700 79.5741 82.1611 88.4035 88.9254 89.5271 270.3375 686.2565 688.1510 689.4851 691.5004 692.6493 693.2653 694.9530 696.0911 698.5970 890.5061 891.6618 899.7108 -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 0.737416 -0.374168 -0.378375 -0.406143 -0.810404 0.499457 0.513142 0.436817 0.436980 0.442525 -0.893845 0.457941 -0.936009 0.470403 0.450830 0.473261 -0.881773 0.471190 -0.873854 0.468311 -0.879530 0.434014 -0.839946 0.431570 0.456936 -0.878932 0.459225 0.439208 -0.837993 0.449875 0.461871 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 4.2626 9.3742 9.3784 9.4061 8.8104 0.5005 0.4869 0.5632 0.5630 0.5575 8.8938 0.5421 8.9360 0.5296 0.5492 0.5267 8.8818 0.5288 8.8739 0.5317 8.8795 0.5660 8.8399 0.5684 0.5431 8.8789 0.5408 0.5608 8.8380 0.5501 0.5381 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 0.7374 -0.3742 -0.3784 -0.4061 -0.8104 0.4995 0.5131 0.4368 0.4370 0.4425 -0.8938 0.4579 -0.9360 0.4704 0.4508 0.4733 -0.8818 0.4712 -0.8739 0.4683 -0.8795 0.4340 -0.8399 0.4316 0.4569 -0.8789 0.4592 0.4392 -0.8380 0.4499 0.4619 3.6120 1.0376 1.0344 1.0009 1.8170 0.7747 0.7616 0.7926 0.7911 0.8184 1.6760 0.8133 1.6669 0.8059 0.8139 0.8008 1.6853 0.8021 1.6798 0.7951 1.6587 0.8218 1.6972 0.7949 0.7952 1.6779 0.8135 0.8060 1.7238 0.7877 0.7866 3.6120 1.0376 1.0344 1.0009 1.8170 0.7747 0.7616 0.7926 0.7911 0.8184 1.6760 0.8133 1.6669 0.8059 0.8139 0.8008 1.6853 0.8021 1.6798 0.7951 1.6587 0.8218 1.6972 0.7949 0.7952 1.6779 0.8135 0.8060 1.7238 0.7877 0.7866 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 0.9573 0.9443 0.9008 0.7231 0.5285 0.5082 0.2358 0.2463 0.7897 0.7889 0.7261 0.6715 0.7064 0.1385 0.5915 0.6574 0.1139 0.2094 0.1050 0.1397 0.6300 0.1704 0.6758 0.7404 0.1537 0.7959 0.7360 0.6606 0.7622 0.7692 0.7427 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 19 13 25 14 18 15 22 16 17 17 28 18 19 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013480742 -1010.459329279394 2.18784 -1.90611 0.28174 20.84471 -19.53495 1.30976 -0.13791 0.02214 -0.11577 1.34471 3.41799 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:-.2179,-1.7807,-.0991;.8361,-2.5904,-.4663;-1.4429,-2.4251,-.1709;-.0207,-1.2876,1.2012;-.2765,-.632,-1.0824;-.9993,.061,-.8751;.5726,-.1085,-1.3565;-.5282,3.7865,-1.8312;3.918,1.4644,.6239;1.5581,2.2263,1.3148;1.5932,.9107,-1.7351;2.2162,1.029,-.9889;-2.0317,1.1113,-.5095;-1.9188,1.1954,.4861;1.0936,1.7433,-1.792;-2.8615,.6121,-.6746;3.0232,1.1215,.5799;3.0683,.1764,.8707;-.2486,3.0306,-1.3124;-1.0427,2.4843,-1.154;.7714,2.7686,1.4712;.5218,3.1039,.6005;-3.8959,-.8328,-.8598;-4.4548,-1.0172,-.1024;-3.2315,-1.5325,-.8546;-1.4256,1.2698,2.0086;-.6265,1.8436,1.9559;-1.0832,.387,2.1797;3.0451,-1.4541,1.2567;2.3421,-1.5704,1.9026;2.7263,-1.9577,.4987; 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 1092.2686579999 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 2.022e-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 0.011 sec Total time needed 0.028 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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