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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.401,.8427,2.0851;-.8415,.0529,1.7041;-.0259,.5643,2.9217;-1.1552,-1.4933,.1195;-.6493,-1.5955,-1.501;.0475,-.9183,-1.6564;1.2005,.3063,-1.9096;2.1001,-.0124,-1.9957;-1.3496,-1.3956,-2.1239;1.2032,.9121,-1.1338;-1.3999,-1.4504,1.0714;-1.1534,-2.2993,1.4411;1.2285,1.9155,.2373;.855,2.7808,.063;.6565,1.5138,.9282; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 205.7756000232 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 3.224e-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 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.401,.8427,2.0851;-.8415,.0529,1.7041;-.0259,.5643,2.9217;-1.1552,-1.4933,.1195;-.6493,-1.5955,-1.501;.0475,-.9183,-1.6564;1.2005,.3063,-1.9096;2.1001,-.0124,-1.9957;-1.3496,-1.3956,-2.1239;1.2032,.9121,-1.1338;-1.3999,-1.4504,1.0714;-1.1534,-2.2993,1.4411;1.2285,1.9155,.2373;.855,2.7808,.063;.6565,1.5138,.9282; -381.39361919 205.77560002 -587.16921921 -935.51006278 348.34084357 -760.56855605 379.17493687 2.00585134 25.000008247200 25.000008247200 50.000016494400 -25.066662772651 -2.230044821062 -27.296707593712 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 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 -529.9358 -529.9200 -529.8904 -529.8809 -529.8326 -30.3326 -30.0468 -30.0194 -29.5545 -29.5114 -16.1247 -15.9580 -15.9224 -15.8590 -15.7615 -12.9942 -12.9424 -11.7231 -11.6871 -10.9646 -9.9124 -9.8111 -9.7713 -9.7424 -9.6216 3.1894 4.0303 4.1141 4.9137 4.9427 7.4307 8.7456 8.8213 10.1449 10.2284 22.7782 23.2644 23.5952 23.7049 24.3195 25.1835 25.6042 26.1378 26.2467 27.1016 27.3658 27.7869 27.8624 28.7276 28.9603 31.7575 31.8851 32.8435 32.9039 33.0605 33.2075 33.7747 34.0899 36.3732 36.5509 47.4111 47.6711 48.4045 48.5457 48.6352 48.8034 48.8636 48.8992 48.9285 48.9801 49.1397 49.2186 49.6676 49.6994 49.7909 52.7359 53.0093 53.6863 54.5396 54.6292 68.2881 69.1641 69.4020 69.4585 69.8288 74.8229 75.5896 75.7985 76.2864 76.5657 688.4647 688.6121 694.7301 695.0810 695.7963 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.877046 0.464654 0.417439 0.458969 -0.878371 0.459557 -0.878891 0.419054 0.419202 0.458910 -0.882733 0.416084 -0.877047 0.419620 0.460600 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8770 0.5353 0.5826 0.5410 8.8784 0.5404 8.8789 0.5809 0.5808 0.5411 8.8827 0.5839 8.8770 0.5804 0.5394 8.0000 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 1.0000 -0.8770 0.4647 0.4174 0.4590 -0.8784 0.4596 -0.8789 0.4191 0.4192 0.4589 -0.8827 0.4161 -0.8770 0.4196 0.4606 1.6520 0.8091 0.8066 0.8154 1.6507 0.8151 1.6492 0.8046 0.8043 0.8157 1.6387 0.8075 1.6531 0.8039 0.8138 1.6520 0.8091 0.8066 0.8154 1.6507 0.8151 1.6492 0.8046 0.8043 0.8157 1.6387 0.8075 1.6531 0.8039 0.8138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6573 0.8053 0.1600 0.1504 0.1643 0.6511 0.6512 0.8048 0.1636 0.8049 0.6503 0.1651 0.8069 0.8045 0.6533 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003924283 -381.362082623556 0.31533 -0.02458 0.29075 -0.27650 0.06197 -0.21454 0.25100 -0.02634 0.22465 0.42548 1.08148 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4124,.8392,2.0785;-.8296,.0131,1.7439;-.0112,.6038,2.917;-1.1691,-1.5144,.105;-.6457,-1.5896,-1.4989;.0566,-.9221,-1.6771;1.1958,.3062,-1.9064;2.0932,-.0156,-2.0021;-1.3455,-1.4002,-2.1256;1.2169,.9269,-1.1413;-1.4153,-1.4464,1.056;-1.1547,-2.2811,1.4479;1.2181,1.9029,.2361;.8592,2.7747,.0636;.6588,1.5261,.9541; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.0541757707 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 3.168e-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 0.007 sec Total time needed 0.011 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4124,.8392,2.0785;-.8296,.0131,1.7439;-.0112,.6038,2.917;-1.1691,-1.5144,.105;-.6457,-1.5896,-1.4989;.0566,-.9221,-1.6771;1.1958,.3062,-1.9064;2.0932,-.0156,-2.0021;-1.3455,-1.4002,-2.1256;1.2169,.9269,-1.1413;-1.4153,-1.4464,1.056;-1.1547,-2.2811,1.4479;1.2181,1.9029,.2361;.8592,2.7747,.0636;.6588,1.5261,.9541; -381.39415147 206.05417577 -587.44832724 -936.12164226 348.67331502 -760.56570703 379.17155556 2.00586172 25.000004228145 25.000004228145 50.000008456289 -25.066058091002 -2.230334159461 -27.296392250463 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 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 -529.9241 -529.8977 -529.8587 -529.8450 -529.8115 -30.3073 -30.0176 -29.9922 -29.5220 -29.4728 -16.0068 -15.8943 -15.8839 -15.8485 -15.7722 -12.9938 -12.9117 -11.7366 -11.6652 -10.9209 -9.8799 -9.7878 -9.7629 -9.6972 -9.5986 3.2260 4.0479 4.1353 4.9232 4.9575 7.5300 8.7618 8.8393 10.2316 10.3340 22.7459 23.1772 23.5939 23.6948 24.3489 25.1535 25.6620 26.1404 26.2730 27.0832 27.3981 27.8528 27.9048 28.6926 28.9595 31.6905 31.9239 32.7187 33.0626 33.0985 33.2689 33.7583 34.1020 36.4723 36.5819 47.4909 47.6824 48.4389 48.5436 48.6782 48.8395 48.9006 48.9534 48.9944 49.0352 49.1751 49.2152 49.6869 49.7228 49.8419 52.6758 52.8535 53.7896 54.4978 54.5375 68.4950 69.3181 69.4925 69.5523 70.0626 74.4859 75.5236 75.7231 76.8465 77.0604 688.5304 688.6430 694.8546 695.0830 695.9456 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.875965 0.463908 0.414842 0.461318 -0.879871 0.461461 -0.879690 0.417910 0.418893 0.461310 -0.880184 0.413992 -0.878690 0.419241 0.461524 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8760 0.5361 0.5852 0.5387 8.8799 0.5385 8.8797 0.5821 0.5811 0.5387 8.8802 0.5860 8.8787 0.5808 0.5385 8.0000 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 1.0000 -0.8760 0.4639 0.4148 0.4613 -0.8799 0.4615 -0.8797 0.4179 0.4189 0.4613 -0.8802 0.4140 -0.8787 0.4192 0.4615 1.6516 0.8101 0.8078 0.8131 1.6491 0.8132 1.6484 0.8052 0.8044 0.8131 1.6428 0.8084 1.6508 0.8040 0.8130 1.6516 0.8101 0.8078 0.8131 1.6491 0.8132 1.6484 0.8052 0.8044 0.8131 1.6428 0.8084 1.6508 0.8040 0.8130 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6534 0.8073 0.1617 0.1559 0.1648 0.6484 0.6488 0.8049 0.1642 0.8055 0.6482 0.1647 0.8084 0.8046 0.6511 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003914719 -381.362509038922 0.41110 -0.04440 0.36670 -0.26082 0.05963 -0.20118 0.29538 -0.04091 0.25447 0.48959 1.24445 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.416,.8409,2.0771;-.8167,.0069,1.7377;-.0077,.609,2.9127;-1.1654,-1.5005,.1042;-.6403,-1.5917,-1.4961;.0597,-.9183,-1.666;1.1916,.3102,-1.9094;2.0896,-.0111,-1.9992;-1.3389,-1.4001,-2.1233;1.2042,.9218,-1.1358;-1.4239,-1.4409,1.0539;-1.1507,-2.2718,1.4453;1.2218,1.8971,.2399;.8566,2.7663,.0686;.651,1.5057,.941; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.2166928510 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 3.171e-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 0.007 sec Total time needed 0.012 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.416,.8409,2.0771;-.8167,.0069,1.7377;-.0077,.609,2.9127;-1.1654,-1.5005,.1042;-.6403,-1.5917,-1.4961;.0597,-.9183,-1.666;1.1916,.3102,-1.9094;2.0896,-.0111,-1.9992;-1.3389,-1.4001,-2.1233;1.2042,.9218,-1.1358;-1.4239,-1.4409,1.0539;-1.1507,-2.2718,1.4453;1.2218,1.8971,.2399;.8566,2.7663,.0686;.651,1.5057,.941; -381.39435455 206.21669285 -587.61104740 -936.40842602 348.79737862 -760.56450030 379.17014575 2.00586599 25.000006783793 25.000006783793 50.000013567585 -25.065497976343 -2.230470876808 -27.295968853151 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 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 -529.9448 -529.9149 -529.8830 -529.8676 -529.8408 -30.3337 -30.0397 -30.0152 -29.5382 -29.4904 -16.0367 -15.9211 -15.8963 -15.8596 -15.7832 -13.0145 -12.9291 -11.7602 -11.6803 -10.9645 -9.8898 -9.8026 -9.7687 -9.7250 -9.6335 3.2050 4.0351 4.1244 4.9177 4.9485 7.4885 8.7637 8.8514 10.2138 10.3064 22.7330 23.1600 23.5700 23.6671 24.3285 25.1509 25.6681 26.1103 26.2360 27.0738 27.4239 27.8308 27.8733 28.7547 28.9968 31.7014 31.8961 32.7354 32.9938 33.0778 33.2190 33.7594 34.1081 36.4614 36.5988 47.5292 47.7005 48.4015 48.5138 48.6533 48.8104 48.8727 48.9305 48.9429 48.9901 49.1502 49.1875 49.6685 49.7116 49.8180 52.6460 52.8036 53.7145 54.4767 54.5361 68.4664 69.3041 69.4629 69.4995 70.0529 74.6038 75.5917 75.8306 76.7204 76.9290 688.5300 688.6187 694.9475 695.1715 695.9672 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.875503 0.462613 0.415190 0.460600 -0.879645 0.460691 -0.879359 0.418382 0.419373 0.460418 -0.878844 0.414160 -0.878432 0.419682 0.460674 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8755 0.5374 0.5848 0.5394 8.8796 0.5393 8.8794 0.5816 0.5806 0.5396 8.8788 0.5858 8.8784 0.5803 0.5393 8.0000 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 1.0000 -0.8755 0.4626 0.4152 0.4606 -0.8796 0.4607 -0.8794 0.4184 0.4194 0.4604 -0.8788 0.4142 -0.8784 0.4197 0.4607 1.6523 0.8114 0.8075 0.8138 1.6499 0.8140 1.6493 0.8049 0.8041 0.8141 1.6451 0.8082 1.6518 0.8037 0.8140 1.6523 0.8114 0.8075 0.8138 1.6499 0.8140 1.6493 0.8049 0.8041 0.8141 1.6451 0.8082 1.6518 0.8037 0.8140 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6518 0.8070 0.1639 0.1588 0.1664 0.6475 0.6479 0.8046 0.1660 0.8052 0.6472 0.1667 0.8083 0.8044 0.6499 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003931824 -381.362639996712 0.42893 -0.04804 0.38089 -0.26911 0.05960 -0.20951 0.29494 -0.04098 0.25396 0.50345 1.27968 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4138,.8369,2.0722;-.8193,.0061,1.7314;-.0069,.606,2.9079;-1.1667,-1.4924,.1035;-.6347,-1.591,-1.49;.0621,-.9135,-1.6616;1.1872,.3126,-1.9098;2.0857,-.0074,-2.0009;-1.3334,-1.4045,-2.1189;1.1997,.9215,-1.1331;-1.4233,-1.4341,1.0549;-1.1481,-2.2648,1.4444;1.2219,1.8894,.2413;.8593,2.7598,.0697;.6452,1.4989,.9394; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.5813745050 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 3.152e-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 0.008 sec Total time needed 0.013 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4138,.8369,2.0722;-.8193,.0061,1.7314;-.0069,.606,2.9079;-1.1667,-1.4924,.1035;-.6347,-1.591,-1.49;.0621,-.9135,-1.6616;1.1872,.3126,-1.9098;2.0857,-.0074,-2.0009;-1.3334,-1.4045,-2.1189;1.1997,.9215,-1.1331;-1.4233,-1.4341,1.0549;-1.1481,-2.2648,1.4444;1.2219,1.8894,.2413;.8593,2.7598,.0697;.6452,1.4989,.9394; -381.39452203 206.58137450 -587.97589653 -937.13563918 349.15974265 -760.56856848 379.17404645 2.00585609 25.000006985625 25.000006985625 50.000013971250 -25.066097265635 -2.230828583558 -27.296925849192 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 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 -529.9299 -529.9131 -529.8851 -529.8731 -529.8480 -30.3416 -30.0420 -30.0197 -29.5304 -29.4876 -16.0547 -15.9254 -15.8934 -15.8567 -15.7918 -13.0247 -12.9430 -11.7572 -11.6821 -10.9606 -9.8915 -9.8005 -9.7643 -9.7273 -9.6321 3.2091 4.0407 4.1283 4.9235 4.9526 7.5041 8.8049 8.8765 10.2645 10.3275 22.7131 23.1342 23.5508 23.6533 24.3238 25.1344 25.6442 26.1048 26.2208 27.0634 27.4069 27.8226 27.8692 28.7882 29.0235 31.7153 31.9260 32.7457 33.0220 33.1362 33.2587 33.7714 34.1164 36.4471 36.6136 47.5658 47.7325 48.3932 48.5105 48.6503 48.8056 48.8708 48.9238 48.9483 48.9849 49.1544 49.1903 49.6935 49.7297 49.8294 52.6160 52.7807 53.6747 54.4524 54.5212 68.5132 69.3367 69.4882 69.5197 70.0644 74.7108 75.7188 75.8939 76.8379 76.9989 688.5678 688.6446 695.0403 695.2482 696.0227 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.876559 0.463461 0.415491 0.460768 -0.879887 0.460867 -0.879615 0.418488 0.419276 0.460563 -0.879168 0.414531 -0.878825 0.419485 0.461123 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8766 0.5365 0.5845 0.5392 8.8799 0.5391 8.8796 0.5815 0.5807 0.5394 8.8792 0.5855 8.8788 0.5805 0.5389 8.0000 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 1.0000 -0.8766 0.4635 0.4155 0.4608 -0.8799 0.4609 -0.8796 0.4185 0.4193 0.4606 -0.8792 0.4145 -0.8788 0.4195 0.4611 1.6514 0.8107 0.8074 0.8136 1.6499 0.8139 1.6493 0.8048 0.8041 0.8140 1.6453 0.8080 1.6516 0.8038 0.8135 1.6514 0.8107 0.8074 0.8136 1.6499 0.8139 1.6493 0.8048 0.8041 0.8140 1.6453 0.8080 1.6516 0.8038 0.8135 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6494 0.8067 0.1655 0.1604 0.1677 0.6461 0.6463 0.8046 0.1674 0.8051 0.6456 0.1682 0.8080 0.8045 0.6478 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003945318 -381.362688969978 0.41876 -0.04730 0.37147 -0.26460 0.05533 -0.20928 0.28691 -0.03778 0.24913 0.49381 1.25517 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4137,.8311,2.0614;-.823,-.0007,1.7229;-.0025,.6069,2.8968;-1.165,-1.4798,.102;-.6253,-1.5874,-1.4774;.0685,-.9056,-1.6539;1.1772,.3175,-1.91;2.0756,-.0015,-2.0075;-1.3217,-1.4126,-2.1125;1.1947,.9227,-1.1284;-1.4269,-1.4219,1.0537;-1.1437,-2.2493,1.4448;1.2199,1.8728,.2432;.8636,2.7465,.0742;.6373,1.4849,.941; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.3027972277 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 3.102e-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 0.007 sec Total time needed 0.011 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4137,.8311,2.0614;-.823,-.0007,1.7229;-.0025,.6069,2.8968;-1.165,-1.4798,.102;-.6253,-1.5874,-1.4774;.0685,-.9056,-1.6539;1.1772,.3175,-1.91;2.0756,-.0015,-2.0075;-1.3217,-1.4126,-2.1125;1.1947,.9227,-1.1284;-1.4269,-1.4219,1.0537;-1.1437,-2.2493,1.4448;1.2199,1.8728,.2432;.8636,2.7465,.0742;.6373,1.4849,.941; -381.39479644 207.30279723 -588.69759367 -938.58117692 349.88358324 -760.56928037 379.17448393 2.00585565 25.000006666340 25.000006666340 50.000013332680 -25.066314004743 -2.231499947516 -27.297813952259 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 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 -529.9223 -529.9002 -529.8810 -529.8704 -529.8608 -30.3512 -30.0390 -30.0226 -29.5073 -29.4737 -16.0703 -15.9231 -15.8862 -15.8514 -15.8035 -13.0431 -12.9631 -11.7564 -11.6777 -10.9482 -9.8888 -9.7919 -9.7521 -9.7229 -9.6313 3.2158 4.0466 4.1372 4.9309 4.9576 7.5386 8.8704 8.9344 10.3546 10.3915 22.6631 23.0792 23.5172 23.6277 24.3091 25.0939 25.6052 26.0834 26.1949 27.0324 27.3758 27.8109 27.8571 28.8443 29.0770 31.7228 31.9691 32.7457 33.1043 33.2408 33.3426 33.7891 34.1400 36.4360 36.6295 47.6540 47.7968 48.3825 48.5007 48.6513 48.8008 48.8664 48.9224 48.9665 48.9845 49.1671 49.2014 49.7379 49.7781 49.8626 52.5543 52.7077 53.6074 54.3980 54.4808 68.5965 69.3725 69.5373 69.5762 70.1030 74.8433 75.9093 76.0499 77.1013 77.2126 688.6411 688.6962 695.2159 695.4110 696.1511 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.878031 0.464628 0.415625 0.461522 -0.880655 0.461334 -0.880128 0.418353 0.419274 0.461267 -0.879091 0.414688 -0.879883 0.419246 0.461851 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8780 0.5354 0.5844 0.5385 8.8807 0.5387 8.8801 0.5816 0.5807 0.5387 8.8791 0.5853 8.8799 0.5808 0.5381 8.0000 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 1.0000 -0.8780 0.4646 0.4156 0.4615 -0.8807 0.4613 -0.8801 0.4184 0.4193 0.4613 -0.8791 0.4147 -0.8799 0.4192 0.4619 1.6501 0.8098 0.8073 0.8129 1.6496 0.8135 1.6494 0.8049 0.8041 0.8133 1.6466 0.8078 1.6508 0.8040 0.8128 1.6501 0.8098 0.8073 0.8129 1.6496 0.8135 1.6494 0.8049 0.8041 0.8133 1.6466 0.8078 1.6508 0.8040 0.8128 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6441 0.8063 0.1692 0.1646 0.1702 0.6428 0.6429 0.8045 0.1704 0.8051 0.6421 0.1710 0.8078 0.8046 0.6434 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003970553 -381.362728045543 0.43411 -0.05333 0.38079 -0.26015 0.04850 -0.21165 0.28069 -0.03483 0.24586 0.50024 1.27152 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4135,.831,2.0579;-.8275,-.0002,1.7204;-.0018,.6065,2.8928;-1.1653,-1.482,.1008;-.621,-1.5844,-1.4715;.0703,-.9005,-1.6523;1.1732,.3208,-1.9103;2.0714,.003,-2.0134;-1.3164,-1.4194,-2.1102;1.1934,.9236,-1.1261;-1.427,-1.4179,1.0524;-1.1453,-2.2437,1.4481;1.2204,1.8668,.2437;.867,2.7422,.0772;.637,1.4777,.9412; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.5627156491 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 3.077e-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 0.007 sec Total time needed 0.010 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4135,.831,2.0579;-.8275,-.0002,1.7204;-.0018,.6065,2.8928;-1.1653,-1.482,.1008;-.621,-1.5844,-1.4715;.0703,-.9005,-1.6523;1.1732,.3208,-1.9103;2.0714,.003,-2.0134;-1.3164,-1.4194,-2.1102;1.1934,.9236,-1.1261;-1.427,-1.4179,1.0524;-1.1453,-2.2437,1.4481;1.2204,1.8668,.2437;.867,2.7422,.0772;.637,1.4777,.9412; -381.39487515 207.56271565 -588.95759080 -939.10786768 350.15027688 -760.56980480 379.17492965 2.00585467 25.000006424150 25.000006424150 50.000012848300 -25.066529371930 -2.231756531821 -27.298285903750 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 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 -529.9213 -529.8916 -529.8741 -529.8647 -529.8584 -30.3511 -30.0349 -30.0196 -29.4965 -29.4639 -16.0676 -15.9234 -15.8841 -15.8490 -15.8103 -13.0452 -12.9689 -11.7519 -11.6710 -10.9348 -9.8868 -9.7861 -9.7444 -9.7192 -9.6255 3.2216 4.0508 4.1440 4.9370 4.9607 7.5581 8.8916 8.9628 10.3854 10.4287 22.6508 23.0621 23.5116 23.6229 24.3027 25.0770 25.5929 26.0728 26.1859 27.0184 27.3662 27.7988 27.8567 28.8533 29.0969 31.7383 31.9794 32.7435 33.1497 33.2803 33.3872 33.8019 34.1474 36.4311 36.6268 47.6758 47.8272 48.3850 48.5032 48.6577 48.7998 48.8693 48.9250 48.9794 48.9929 49.1786 49.2088 49.7575 49.8013 49.8817 52.5456 52.6822 53.5888 54.3793 54.4662 68.6314 69.3901 69.5651 69.6071 70.1346 74.8759 75.9659 76.1204 77.2145 77.3231 688.6653 688.7257 695.2616 695.4743 696.2016 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.878371 0.465117 0.415623 0.462137 -0.881275 0.461759 -0.880502 0.418291 0.419253 0.461685 -0.879451 0.414582 -0.880333 0.419280 0.462205 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8784 0.5349 0.5844 0.5379 8.8813 0.5382 8.8805 0.5817 0.5807 0.5383 8.8795 0.5854 8.8803 0.5807 0.5378 8.0000 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 1.0000 -0.8784 0.4651 0.4156 0.4621 -0.8813 0.4618 -0.8805 0.4183 0.4193 0.4617 -0.8795 0.4146 -0.8803 0.4193 0.4622 1.6501 0.8092 0.8073 0.8123 1.6488 0.8131 1.6491 0.8049 0.8041 0.8129 1.6464 0.8079 1.6504 0.8040 0.8125 1.6501 0.8092 0.8073 0.8123 1.6488 0.8131 1.6491 0.8049 0.8041 0.8129 1.6464 0.8079 1.6504 0.8040 0.8125 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6426 0.8062 0.1704 0.1655 0.1710 0.6414 0.6413 0.8045 0.1715 0.8051 0.6405 0.1721 0.8078 0.8045 0.6418 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003978110 -381.362730362915 0.43160 -0.05368 0.37792 -0.27095 0.05002 -0.22093 0.27802 -0.03369 0.24433 0.50133 1.27428 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4135,.831,2.0579;-.8275,-.0002,1.7204;-.0018,.6065,2.8928;-1.1653,-1.482,.1008;-.621,-1.5844,-1.4715;.0703,-.9005,-1.6523;1.1732,.3208,-1.9103;2.0714,.003,-2.0134;-1.3164,-1.4194,-2.1102;1.1934,.9236,-1.1261;-1.427,-1.4179,1.0524;-1.1453,-2.2437,1.4481;1.2204,1.8668,.2437;.867,2.7422,.0772;.637,1.4777,.9412; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.5627156491 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 3.077e-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 0.007 sec Total time needed 0.010 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4135,.831,2.0579;-.8275,-.0002,1.7204;-.0018,.6065,2.8928;-1.1653,-1.482,.1008;-.621,-1.5844,-1.4715;.0703,-.9005,-1.6523;1.1732,.3208,-1.9103;2.0714,.003,-2.0134;-1.3164,-1.4194,-2.1102;1.1934,.9236,-1.1261;-1.427,-1.4179,1.0524;-1.1453,-2.2437,1.4481;1.2204,1.8668,.2437;.867,2.7422,.0772;.637,1.4777,.9412; -381.39486678 207.56271565 -588.95758243 -939.10739094 350.14980851 -760.56926593 379.17439914 2.00585606 25.000006424139 25.000006424139 50.000012848277 -25.066514131913 -2.231755980322 -27.298270112236 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 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 -529.9197 -529.8908 -529.8725 -529.8642 -529.8584 -30.3508 -30.0345 -30.0194 -29.4962 -29.4637 -16.0674 -15.9231 -15.8839 -15.8488 -15.8102 -13.0449 -12.9688 -11.7515 -11.6708 -10.9345 -9.8864 -9.7859 -9.7440 -9.7190 -9.6253 3.2216 4.0509 4.1441 4.9372 4.9608 7.5582 8.8917 8.9629 10.3855 10.4289 22.6509 23.0621 23.5117 23.6230 24.3028 25.0771 25.5931 26.0730 26.1861 27.0184 27.3662 27.7989 27.8569 28.8535 29.0971 31.7385 31.9796 32.7437 33.1500 33.2805 33.3874 33.8023 34.1476 36.4314 36.6270 47.6761 47.8274 48.3853 48.5034 48.6580 48.8001 48.8695 48.9253 48.9796 48.9930 49.1788 49.2090 49.7576 49.8015 49.8819 52.5458 52.6824 53.5890 54.3796 54.4663 68.6316 69.3903 69.5654 69.6073 70.1347 74.8761 75.9662 76.1206 77.2147 77.3233 688.6663 688.7264 695.2625 695.4748 696.2024 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.878350 0.465109 0.415613 0.462134 -0.881270 0.461754 -0.880482 0.418283 0.419251 0.461676 -0.879451 0.414582 -0.880324 0.419276 0.462199 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8783 0.5349 0.5844 0.5379 8.8813 0.5382 8.8805 0.5817 0.5807 0.5383 8.8795 0.5854 8.8803 0.5807 0.5378 8.0000 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 1.0000 -0.8783 0.4651 0.4156 0.4621 -0.8813 0.4618 -0.8805 0.4183 0.4193 0.4617 -0.8795 0.4146 -0.8803 0.4193 0.4622 1.6501 0.8092 0.8073 0.8123 1.6488 0.8131 1.6491 0.8049 0.8041 0.8129 1.6464 0.8079 1.6504 0.8040 0.8125 1.6501 0.8092 0.8073 0.8123 1.6488 0.8131 1.6491 0.8049 0.8041 0.8129 1.6464 0.8079 1.6504 0.8040 0.8125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6426 0.8062 0.1704 0.1655 0.1710 0.6414 0.6413 0.8045 0.1715 0.8051 0.6405 0.1721 0.8078 0.8045 0.6418 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003978110 -381.362721997919 0.43160 -0.05368 0.37792 -0.27095 0.05002 -0.22092 0.27802 -0.03370 0.24432 0.50132 1.27424