Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1,7,19;15;13;17;9/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3HHHHHO3HOHHHOHOHOHH2/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1s7;/rC:-1.1038,-.3376,-.4411;-1.9497,-.1932,.0551;-.9329,-1.3131,-.5025;3.7485,-.3801,.1659;-1.1395,-3.5803,-.1981;1.071,3.3209,-1.6849;.7604,.8506,.4542;1.5825,.296,.4931;-3.3896,-.0495,.8553;-3.4848,.3679,1.7146;.9685,1.6876,-.0345;-4.1943,.1365,.3691;-.5341,-2.92,-.5433;-.1678,-3.2864,-1.352;2.9061,-.6972,.5002;3.1021,-1.1851,1.3042;1.4266,3.0628,-.8316;1.5654,3.8748,-.3363;-.172,.2551,.0082; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 279.0004265027 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 2.105e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.012 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 5 95.9964 AuxInfo=1/0/N:1,7,19;15;13;17;9/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3HHHHHO3HOHHHOHOHOHH2/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1s7;/rC:-1.1038,-.3376,-.4411;-1.9497,-.1932,.0551;-.9329,-1.3131,-.5025;3.7485,-.3801,.1659;-1.1395,-3.5803,-.1981;1.071,3.3209,-1.6849;.7604,.8506,.4542;1.5825,.296,.4931;-3.3896,-.0495,.8553;-3.4848,.3679,1.7146;.9685,1.6876,-.0345;-4.1943,.1365,.3691;-.5341,-2.92,-.5433;-.1678,-3.2864,-1.352;2.9061,-.6972,.5002;3.1021,-1.1851,1.3042;1.4266,3.0628,-.8316;1.5654,3.8748,-.3363;-.172,.2551,.0082; -458.05185886 279.00042650 -737.05228536 -1177.23917281 440.18688745 -913.38167191 455.32981305 2.00597818 29.999991356948 29.999991356948 59.999982713897 -30.115991432771 -2.677384238720 -32.793375671491 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 0.0000 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 -534.4330 -534.4269 -534.4255 -534.4250 -534.4177 -534.4149 -35.1954 -34.6260 -34.4286 -34.4233 -34.3037 -33.9153 -20.9349 -20.6933 -20.5070 -20.2785 -20.2590 -20.2485 -20.2397 -17.6196 -16.7846 -16.1600 -16.1189 -15.5865 -14.7438 -14.4233 -14.2485 -14.1792 -14.1772 -14.0393 -0.6045 -0.3038 -0.0809 -0.0176 2.1039 2.1049 2.1080 2.1245 2.4397 4.0525 5.9393 6.1837 7.5559 17.3811 17.9108 18.5299 19.3257 19.4050 19.6363 20.8370 21.0660 21.2629 21.7221 22.4027 22.5120 22.5674 22.7390 22.9519 23.3327 23.9314 24.6440 24.9941 27.3038 27.7725 27.9667 28.1845 28.3724 28.5147 28.5989 29.1867 30.4143 32.1722 33.3984 33.9711 42.3639 43.4883 43.7045 44.2133 44.3564 44.5529 44.5565 44.5606 44.5757 44.6036 44.7074 44.7467 44.7812 44.8686 45.0524 45.1071 45.4057 46.8061 47.3476 47.9770 49.2843 49.9927 50.6313 61.5315 61.5878 61.6507 61.7210 68.4926 68.6500 68.6878 68.7187 68.8202 69.7671 72.8776 73.4483 78.2847 682.6109 684.5246 685.7212 685.9265 691.9566 694.8256 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.912071 0.492529 0.490289 0.456257 0.456255 0.456983 -0.912235 0.490124 -0.831287 0.457293 0.491589 0.458034 -0.827386 0.456824 -0.826479 0.456454 -0.830162 0.457645 0.519345 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9121 0.5075 0.5097 0.5437 0.5437 0.5430 8.9122 0.5099 8.8313 0.5427 0.5084 0.5420 8.8274 0.5432 8.8265 0.5435 8.8302 0.5424 0.4807 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 1.0000 -0.9121 0.4925 0.4903 0.4563 0.4563 0.4570 -0.9122 0.4901 -0.8313 0.4573 0.4916 0.4580 -0.8274 0.4568 -0.8265 0.4565 -0.8302 0.4576 0.5193 1.6615 0.7839 0.7859 0.7745 0.7745 0.7741 1.6610 0.7862 1.7163 0.7739 0.7849 0.7730 1.7209 0.7739 1.7222 0.7741 1.7176 0.7733 0.7364 1.6615 0.7839 0.7859 0.7745 0.7745 0.7741 1.6610 0.7862 1.7163 0.7739 0.7849 0.7730 1.7209 0.7739 1.7222 0.7741 1.7176 0.7733 0.7364 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 0.6189 0.6191 0.3675 0.1607 0.1627 0.7739 0.7739 0.7731 0.6187 0.6194 0.3669 0.1636 0.7728 0.7722 0.1614 0.7734 0.7737 0.7726 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 7 14 8 9 8 11 10 16 12 13 14 15 16 17 -0.004724653 -458.018359635601 -0.11971 -0.01258 -0.13229 0.16297 0.01738 0.18035 0.01293 -0.00118 0.01175 0.22397 0.56929 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1,7,19;15;13;17;9/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3HHHHHO3HOHHHOHOHOHH2/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1s7;/rC:-1.1037,-.3384,-.441;-1.9498,-.1943,.0549;-.9325,-1.3136,-.5035;3.7478,-.378,.1658;-1.1406,-3.5787,-.1974;1.0729,3.3159,-1.686;.7616,.8504,.455;1.5833,.2955,.4947;-3.389,-.0516,.8553;-3.4818,.3649,1.7152;.9704,1.687,-.0341;-4.1937,.1413,.3687;-.5349,-2.9197,-.5452;-.1746,-3.2863,-1.3564;2.9066,-.6964,.5022;3.1051,-1.181,1.3073;1.4268,3.0621,-.8304;1.5599,3.8758,-.338;-.1712,.2546,.0085; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 279.0103744101 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 2.111e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.014 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 5 95.9964 AuxInfo=1/0/N:1,7,19;15;13;17;9/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3HHHHHO3HOHHHOHOHOHH2/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1s7;/rC:-1.1037,-.3384,-.441;-1.9498,-.1943,.0549;-.9325,-1.3136,-.5035;3.7478,-.378,.1658;-1.1406,-3.5787,-.1974;1.0729,3.3159,-1.686;.7616,.8504,.455;1.5833,.2955,.4947;-3.389,-.0516,.8553;-3.4818,.3649,1.7152;.9704,1.687,-.0341;-4.1937,.1413,.3687;-.5349,-2.9197,-.5452;-.1746,-3.2863,-1.3564;2.9066,-.6964,.5022;3.1051,-1.181,1.3073;1.4268,3.0621,-.8304;1.5599,3.8758,-.338;-.1712,.2546,.0085; -458.05187390 279.01037441 -737.06224831 -1177.25983793 440.19758963 -913.38042630 455.32855240 2.00598100 29.999991589879 29.999991589879 59.999983179757 -30.115810609371 -2.677390149481 -32.793200758852 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 0.0000 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 -534.4308 -534.4264 -534.4261 -534.4239 -534.4198 -534.4195 -35.1918 -34.6270 -34.4279 -34.4255 -34.3031 -33.9137 -20.9280 -20.6931 -20.5079 -20.2703 -20.2638 -20.2471 -20.2412 -17.6203 -16.7855 -16.1609 -16.1199 -15.5859 -14.7428 -14.4225 -14.2493 -14.1801 -14.1789 -14.0388 -0.6047 -0.3058 -0.0819 -0.0190 2.1038 2.1061 2.1072 2.1145 2.4401 4.0584 5.9482 6.1935 7.5425 17.3864 17.9169 18.5243 19.3227 19.3968 19.6319 20.8320 21.0648 21.2579 21.7268 22.4015 22.5144 22.5654 22.7365 22.9557 23.3333 23.9385 24.6441 24.9879 27.3049 27.7752 27.9663 28.1863 28.3678 28.5155 28.5997 29.1871 30.4091 32.1759 33.4021 33.9742 42.3677 43.4939 43.7089 44.2113 44.3525 44.5514 44.5559 44.5596 44.5751 44.6015 44.7037 44.7410 44.7749 44.8682 45.0521 45.1079 45.4090 46.8003 47.3413 47.9797 49.2837 49.9863 50.6207 61.5308 61.5848 61.6419 61.7152 68.5055 68.6456 68.6805 68.7170 68.8199 69.7941 72.9068 73.4788 78.2279 682.6092 684.5238 685.7277 685.9344 691.9671 694.8241 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.912244 0.492448 0.490284 0.456222 0.456233 0.456910 -0.912314 0.490125 -0.831144 0.457274 0.491569 0.458031 -0.827245 0.456834 -0.826382 0.456503 -0.830106 0.457729 0.519272 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9122 0.5076 0.5097 0.5438 0.5438 0.5431 8.9123 0.5099 8.8311 0.5427 0.5084 0.5420 8.8272 0.5432 8.8264 0.5435 8.8301 0.5423 0.4807 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 1.0000 -0.9122 0.4924 0.4903 0.4562 0.4562 0.4569 -0.9123 0.4901 -0.8311 0.4573 0.4916 0.4580 -0.8272 0.4568 -0.8264 0.4565 -0.8301 0.4577 0.5193 1.6613 0.7840 0.7860 0.7745 0.7745 0.7741 1.6610 0.7862 1.7165 0.7739 0.7849 0.7730 1.7212 0.7739 1.7224 0.7741 1.7178 0.7732 0.7365 1.6613 0.7840 0.7860 0.7745 0.7745 0.7741 1.6610 0.7862 1.7165 0.7739 0.7849 0.7730 1.7212 0.7739 1.7224 0.7741 1.7178 0.7732 0.7365 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 0.6188 0.6190 0.3674 0.1609 0.1630 0.7739 0.7740 0.7732 0.6185 0.6193 0.3670 0.1638 0.7728 0.7722 0.1615 0.7733 0.7736 0.7725 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 7 14 8 9 8 11 10 16 12 13 14 15 16 17 -0.004725090 -458.018363288861 -0.12444 -0.01130 -0.13574 0.16972 0.01650 0.18621 0.00736 -0.00015 0.00721 0.23055 0.58601 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1,7,19;15;13;17;9/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3HHHHHO3HOHHHOHOHOHH2/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1s7;/rC:-1.1037,-.3384,-.441;-1.9498,-.1943,.0549;-.9325,-1.3136,-.5035;3.7478,-.378,.1658;-1.1406,-3.5787,-.1974;1.0729,3.3159,-1.686;.7616,.8504,.455;1.5833,.2955,.4947;-3.389,-.0516,.8553;-3.4818,.3649,1.7152;.9704,1.687,-.0341;-4.1937,.1413,.3687;-.5349,-2.9197,-.5452;-.1746,-3.2863,-1.3564;2.9066,-.6964,.5022;3.1051,-1.181,1.3073;1.4268,3.0621,-.8304;1.5599,3.8758,-.338;-.1712,.2546,.0085; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 279.0103744101 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 2.111e-02 Time for diagonalization 0.002 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 0.024 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 5 95.9964 AuxInfo=1/0/N:1,7,19;15;13;17;9/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3HHHHHO3HOHHHOHOHOHH2/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1s7;/rC:-1.1037,-.3384,-.441;-1.9498,-.1943,.0549;-.9325,-1.3136,-.5035;3.7478,-.378,.1658;-1.1406,-3.5787,-.1974;1.0729,3.3159,-1.686;.7616,.8504,.455;1.5833,.2955,.4947;-3.389,-.0516,.8553;-3.4818,.3649,1.7152;.9704,1.687,-.0341;-4.1937,.1413,.3687;-.5349,-2.9197,-.5452;-.1746,-3.2863,-1.3564;2.9066,-.6964,.5022;3.1051,-1.181,1.3073;1.4268,3.0621,-.8304;1.5599,3.8758,-.338;-.1712,.2546,.0085; 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