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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8242,1.5547,-1.3088;-.2128,2.1116,-.7935;-1.4137,1.1646,-.649;2.9674,-.2394,.4244;.1218,-1.0061,2.0681;.8971,-.6082,1.6203;-1.2252,-2.4095,-.6192;-1.8154,-2.8301,-1.2453;.1011,-1.9158,1.7629;-1.7325,-1.6863,-.2103;2.0559,.0581,.4469;1.6199,-.2519,-.4099;.7546,-.6234,-1.6606;.1576,-1.3531,-1.4251;.1718,.1698,-1.7182;-2.0422,-.1427,.7675;-1.2601,-.3365,1.3417;-2.7777,.0276,1.3591;1.1812,2.7253,.2817;1.6036,1.8651,.4501;1.8115,3.2242,-.2397; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.5816395727 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 3.005e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8242,1.5547,-1.3088;-.2128,2.1116,-.7935;-1.4137,1.1646,-.649;2.9674,-.2394,.4244;.1218,-1.0061,2.0681;.8971,-.6082,1.6203;-1.2252,-2.4095,-.6192;-1.8154,-2.8301,-1.2453;.1011,-1.9158,1.7629;-1.7325,-1.6863,-.2103;2.0559,.0581,.4469;1.6199,-.2519,-.4099;.7546,-.6234,-1.6606;.1576,-1.3531,-1.4251;.1718,.1698,-1.7182;-2.0422,-.1427,.7675;-1.2601,-.3365,1.3417;-2.7777,.0276,1.3591;1.1812,2.7253,.2817;1.6036,1.8651,.4501;1.8115,3.2242,-.2397; -533.96665659 394.58163957 -928.54829616 -1522.35745924 593.80916308 -1064.73357767 530.76692108 2.00602851 35.000011343751 35.000011343751 70.000022687502 -35.076831840688 -3.124553562055 -38.201385402743 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 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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 -530.4981 -530.4567 -530.3170 -530.2701 -529.9675 -529.6263 -529.4120 -30.7301 -30.4789 -30.2855 -30.0629 -29.9311 -29.6190 -29.1809 -16.7255 -16.5625 -16.0991 -16.0349 -15.9058 -15.4827 -15.3361 -13.1711 -13.0855 -12.4383 -12.0776 -12.0009 -11.8384 -11.1787 -10.3700 -10.2736 -10.0895 -10.0602 -9.7666 -9.6324 -9.1718 2.5204 3.4719 4.0444 4.3377 4.8163 5.6869 6.9221 7.3844 7.6435 8.1637 9.0516 9.1731 9.4595 9.9706 22.1590 22.6269 23.1140 23.5328 23.5851 24.2325 24.7023 25.0296 25.3650 25.7937 26.1519 26.6523 26.8888 27.1770 27.5131 27.8692 28.0923 28.9531 29.1419 29.8760 30.1307 30.8709 31.0652 31.6228 31.9919 32.2962 32.7762 32.9844 33.8712 34.3169 34.7878 36.5331 37.0063 37.8807 38.7895 46.3956 47.6598 47.9335 48.1209 48.2434 48.3991 48.4817 48.5350 48.6289 48.7199 48.7786 48.7891 48.9924 49.0186 49.0847 49.2938 49.5124 49.5661 49.6823 50.6659 50.9972 52.0599 53.2711 53.5841 53.7253 53.9659 55.2280 55.4328 67.2950 67.7120 67.9603 68.5519 69.4758 70.0938 70.6556 73.0514 73.6829 74.0978 74.3595 74.5885 75.1820 76.9176 687.2388 688.0471 691.0252 693.3464 694.0919 694.5636 696.8728 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.889571 0.439106 0.433378 0.427787 -0.866995 0.459215 -0.867686 0.422680 0.426176 0.443210 -0.892240 0.463949 -0.906392 0.440037 0.449713 -0.879336 0.461830 0.429069 -0.855768 0.446593 0.415248 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8896 0.5609 0.5666 0.5722 8.8670 0.5408 8.8677 0.5773 0.5738 0.5568 8.8922 0.5361 8.9064 0.5600 0.5503 8.8793 0.5382 0.5709 8.8558 0.5534 0.5848 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8896 0.4391 0.4334 0.4278 -0.8670 0.4592 -0.8677 0.4227 0.4262 0.4432 -0.8922 0.4639 -0.9064 0.4400 0.4497 -0.8793 0.4618 0.4291 -0.8558 0.4466 0.4152 1.6515 0.8291 0.8228 0.7992 1.6740 0.8111 1.6490 0.8030 0.8045 0.8219 1.6667 0.8114 1.6485 0.8265 0.8252 1.6720 0.8096 0.7982 1.6630 0.8181 0.8076 1.6515 0.8291 0.8228 0.7992 1.6740 0.8111 1.6490 0.8030 0.8045 0.8219 1.6667 0.8114 1.6485 0.8265 0.8252 1.6720 0.8096 0.7982 1.6630 0.8181 0.8076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7027 0.7404 0.1652 0.1273 0.7951 0.6753 0.7924 0.1694 0.1351 0.8026 0.6966 0.1148 0.1216 0.5797 0.1143 0.2253 0.7109 0.6607 0.6390 0.7957 0.7017 0.8084 0 1 0 2 0 14 1 18 3 10 4 5 4 8 4 16 5 10 6 7 6 9 6 13 9 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007548319 -533.915489799199 0.06141 -0.01041 0.05099 -0.80827 0.04609 -0.76218 0.26327 0.10337 0.36665 0.84732 2.15372 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8262,1.5542,-1.3073;-.2132,2.1097,-.7924;-1.4144,1.1645,-.6464;2.9672,-.2422,.4249;.1205,-1.0033,2.0674;.8964,-.6074,1.62;-1.2236,-2.4057,-.619;-1.8112,-2.8261,-1.248;.1023,-1.9157,1.7669;-1.7328,-1.6833,-.2111;2.0564,.0565,.4463;1.6215,-.2475,-.414;.7555,-.6231,-1.6607;.157,-1.3507,-1.4212;.173,.1705,-1.7169;-2.0421,-.1405,.7681;-1.2623,-.3376,1.3441;-2.7814,.0204,1.3569;1.1827,2.7237,.2815;1.6033,1.8625,.4493;1.8111,3.219,-.2456; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.7046324765 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 3.000e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8262,1.5542,-1.3073;-.2132,2.1097,-.7924;-1.4144,1.1645,-.6464;2.9672,-.2422,.4249;.1205,-1.0033,2.0674;.8964,-.6074,1.62;-1.2236,-2.4057,-.619;-1.8112,-2.8261,-1.248;.1023,-1.9157,1.7669;-1.7328,-1.6833,-.2111;2.0564,.0565,.4463;1.6215,-.2475,-.414;.7555,-.6231,-1.6607;.157,-1.3507,-1.4212;.173,.1705,-1.7169;-2.0421,-.1405,.7681;-1.2623,-.3376,1.3441;-2.7814,.0204,1.3569;1.1827,2.7237,.2815;1.6033,1.8625,.4493;1.8111,3.219,-.2456; -533.96672168 394.70463248 -928.67135416 -1522.60356158 593.93220742 -1064.73417821 530.76745653 2.00602762 35.000012273193 35.000012273193 70.000024546387 -35.076883059540 -3.124633523057 -38.201516582598 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 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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 -530.4972 -530.4526 -530.3211 -530.2715 -529.9649 -529.6306 -529.4105 -30.7313 -30.4777 -30.2882 -30.0622 -29.9291 -29.6186 -29.1814 -16.7280 -16.5616 -16.1017 -16.0380 -15.9012 -15.4783 -15.3326 -13.1729 -13.0871 -12.4389 -12.0813 -11.9987 -11.8399 -11.1801 -10.3710 -10.2718 -10.0927 -10.0604 -9.7645 -9.6308 -9.1728 2.5220 3.4744 4.0457 4.3376 4.8060 5.6923 6.9328 7.3877 7.6402 8.1688 9.0595 9.1893 9.4601 9.9754 22.1570 22.6197 23.1096 23.5267 23.5771 24.2309 24.6937 25.0224 25.3603 25.7890 26.1524 26.6586 26.8829 27.1781 27.5145 27.8768 28.0976 28.9626 29.1637 29.8904 30.1259 30.8738 31.0738 31.6291 31.9925 32.2928 32.7910 32.9992 33.8490 34.3211 34.7904 36.5278 37.0122 37.9079 38.7892 46.4014 47.6596 47.9381 48.1254 48.2475 48.3998 48.4856 48.5348 48.6272 48.7158 48.7765 48.7894 48.9902 49.0135 49.0893 49.2949 49.5115 49.5686 49.6818 50.6590 50.9949 52.0602 53.2687 53.5894 53.7258 53.9684 55.2322 55.4451 67.2959 67.7037 67.9595 68.5574 69.5034 70.1083 70.6754 73.0506 73.7022 74.1017 74.3549 74.6338 75.1789 76.9332 687.2418 688.0568 691.0292 693.3644 694.1072 694.5809 696.8870 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.889654 0.438808 0.433673 0.427775 -0.866996 0.459419 -0.867467 0.422696 0.426123 0.443103 -0.892524 0.464028 -0.906436 0.440165 0.449466 -0.879404 0.462182 0.428966 -0.855636 0.446533 0.415180 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8897 0.5612 0.5663 0.5722 8.8670 0.5406 8.8675 0.5773 0.5739 0.5569 8.8925 0.5360 8.9064 0.5598 0.5505 8.8794 0.5378 0.5710 8.8556 0.5535 0.5848 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8897 0.4388 0.4337 0.4278 -0.8670 0.4594 -0.8675 0.4227 0.4261 0.4431 -0.8925 0.4640 -0.9064 0.4402 0.4495 -0.8794 0.4622 0.4290 -0.8556 0.4465 0.4152 1.6515 0.8294 0.8226 0.7992 1.6739 0.8110 1.6494 0.8030 0.8045 0.8221 1.6664 0.8112 1.6486 0.8266 0.8254 1.6721 0.8093 0.7982 1.6632 0.8182 0.8076 1.6515 0.8294 0.8226 0.7992 1.6739 0.8110 1.6494 0.8030 0.8045 0.8221 1.6664 0.8112 1.6486 0.8266 0.8254 1.6721 0.8093 0.7982 1.6632 0.8182 0.8076 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7028 0.7401 0.1653 0.1274 0.7950 0.6751 0.7926 0.1695 0.1351 0.8026 0.6964 0.1155 0.1220 0.5791 0.1145 0.2256 0.7102 0.6609 0.6385 0.7958 0.7016 0.8084 0 1 0 2 0 14 1 18 3 10 4 5 4 8 4 16 5 10 6 7 6 9 6 13 9 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007553079 -533.915502430027 0.05856 -0.01152 0.04704 -0.82218 0.04508 -0.77710 0.26122 0.10482 0.36604 0.86028 2.18666 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8323,1.5528,-1.3012;-.2184,2.1067,-.7858;-1.4184,1.1632,-.6386;2.9672,-.2487,.4264;.1166,-.994,2.0677;.8922,-.601,1.6189;-1.2162,-2.3947,-.6219;-1.798,-2.8128,-1.2587;.1052,-1.9119,1.7773;-1.7293,-1.6747,-.2146;2.0586,.0556,.4435;1.619,-.2576,-.413;.758,-.6186,-1.6604;.1569,-1.3439,-1.4157;.173,.1734,-1.7147;-2.0445,-.1397,.7705;-1.2639,-.335,1.3465;-2.7898,.0005,1.3558;1.1871,2.7182,.2766;1.605,1.8565,.4488;1.8118,3.2036,-.2644; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.0658771941 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 2.986e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8323,1.5528,-1.3012;-.2184,2.1067,-.7858;-1.4184,1.1632,-.6386;2.9672,-.2487,.4264;.1166,-.994,2.0677;.8922,-.601,1.6189;-1.2162,-2.3947,-.6219;-1.798,-2.8128,-1.2587;.1052,-1.9119,1.7773;-1.7293,-1.6747,-.2146;2.0586,.0556,.4435;1.619,-.2576,-.413;.758,-.6186,-1.6604;.1569,-1.3439,-1.4157;.173,.1734,-1.7147;-2.0445,-.1397,.7705;-1.2639,-.335,1.3465;-2.7898,.0005,1.3558;1.1871,2.7182,.2766;1.605,1.8565,.4488;1.8118,3.2036,-.2644; -533.96690228 395.06587719 -929.03277948 -1523.32424964 594.29147016 -1064.73348794 530.76658566 2.00602961 35.000016598703 35.000016598703 70.000033197406 -35.076732424891 -3.124873131925 -38.201605556815 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 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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 -530.4979 -530.4363 -530.3339 -530.2963 -529.9483 -529.6393 -529.4043 -30.7392 -30.4712 -30.3005 -30.0629 -29.9185 -29.6164 -29.1797 -16.7408 -16.5581 -16.1156 -16.0425 -15.8858 -15.4674 -15.3210 -13.1768 -13.0973 -12.4467 -12.0892 -11.9887 -11.8499 -11.1795 -10.3804 -10.2609 -10.1003 -10.0708 -9.7510 -9.6316 -9.1696 2.5202 3.4837 4.0450 4.3403 4.7775 5.7059 6.9536 7.3939 7.6396 8.1913 9.0805 9.2050 9.4604 9.9941 22.1466 22.5908 23.0772 23.5033 23.5841 24.2197 24.6571 25.0076 25.3503 25.7771 26.1348 26.6622 26.8663 27.1745 27.5310 27.9059 28.1094 28.9897 29.1910 29.9190 30.1378 30.9065 31.0909 31.6260 32.0003 32.2913 32.8336 33.0184 33.7986 34.3270 34.8026 36.5069 37.0473 37.9307 38.8290 46.4113 47.6533 47.9394 48.1289 48.2651 48.3984 48.4826 48.5288 48.6308 48.7054 48.7688 48.7875 48.9797 49.0193 49.0834 49.3004 49.5045 49.5854 49.6872 50.6480 50.9802 52.0656 53.2655 53.5926 53.7126 53.9588 55.2462 55.4631 67.2837 67.6839 67.9641 68.5892 69.5390 70.1547 70.7051 73.0429 73.7357 74.1031 74.3353 74.6953 75.1554 77.0196 687.2549 688.0669 691.0514 693.4049 694.1357 694.6068 696.9402 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.889930 0.438654 0.433884 0.427684 -0.866573 0.459368 -0.867313 0.422828 0.426024 0.443170 -0.893193 0.463932 -0.906193 0.440187 0.449137 -0.879661 0.462836 0.429058 -0.855842 0.446921 0.415021 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8899 0.5613 0.5661 0.5723 8.8666 0.5406 8.8673 0.5772 0.5740 0.5568 8.8932 0.5361 8.9062 0.5598 0.5509 8.8797 0.5372 0.5709 8.8558 0.5531 0.5850 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8899 0.4387 0.4339 0.4277 -0.8666 0.4594 -0.8673 0.4228 0.4260 0.4432 -0.8932 0.4639 -0.9062 0.4402 0.4491 -0.8797 0.4628 0.4291 -0.8558 0.4469 0.4150 1.6513 0.8295 0.8225 0.7993 1.6744 0.8111 1.6503 0.8029 0.8045 0.8223 1.6655 0.8110 1.6494 0.8267 0.8258 1.6724 0.8086 0.7982 1.6632 0.8180 0.8077 1.6513 0.8295 0.8225 0.7993 1.6744 0.8111 1.6503 0.8029 0.8045 0.8223 1.6655 0.8110 1.6494 0.8267 0.8258 1.6724 0.8086 0.7982 1.6632 0.8180 0.8077 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7027 0.7398 0.1654 0.1278 0.7950 0.6748 0.7930 0.1698 0.1355 0.8024 0.6954 0.1176 0.1231 0.5772 0.1149 0.2273 0.7085 0.6612 0.6374 0.7956 0.7010 0.8085 0 1 0 2 0 14 1 18 3 10 4 5 4 8 4 16 5 10 6 7 6 9 6 13 9 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007568365 -533.915521050474 0.04842 -0.01447 0.03395 -0.86631 0.04593 -0.82038 0.26504 0.10596 0.37100 0.90101 2.29018 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8338,1.5519,-1.2985;-.2203,2.106,-.7826;-1.4212,1.163,-.6364;2.967,-.251,.4275;.1151,-.9917,2.0705;.8899,-.5978,1.6202;-1.2132,-2.3925,-.6242;-1.7943,-2.8064,-1.2641;.1039,-1.9086,1.7797;-1.7254,-1.6728,-.2149;2.058,.0526,.4443;1.6208,-.2531,-.4164;.7579,-.6178,-1.6592;.1573,-1.3434,-1.4137;.1717,.1735,-1.7143;-2.0465,-.1425,.7715;-1.2642,-.3344,1.3467;-2.7922,-.0045,1.357;1.1895,2.7153,.2745;1.6079,1.8538,.4468;1.812,3.1983,-.2712; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.1639572536 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 2.981e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8338,1.5519,-1.2985;-.2203,2.106,-.7826;-1.4212,1.163,-.6364;2.967,-.251,.4275;.1151,-.9917,2.0705;.8899,-.5978,1.6202;-1.2132,-2.3925,-.6242;-1.7943,-2.8064,-1.2641;.1039,-1.9086,1.7797;-1.7254,-1.6728,-.2149;2.058,.0526,.4443;1.6208,-.2531,-.4164;.7579,-.6178,-1.6592;.1573,-1.3434,-1.4137;.1717,.1735,-1.7143;-2.0465,-.1425,.7715;-1.2642,-.3344,1.3467;-2.7922,-.0045,1.357;1.1895,2.7153,.2745;1.6079,1.8538,.4468;1.812,3.1983,-.2712; -533.96697093 395.16395725 -929.13092819 -1523.51755932 594.38663113 -1064.73343293 530.76646199 2.00602998 35.000019453721 35.000019453721 70.000038907442 -35.076805479847 -3.124965960763 -38.201771440610 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 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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 -530.5009 -530.4342 -530.3338 -530.2922 -529.9513 -529.6368 -529.4082 -30.7402 -30.4698 -30.3024 -30.0641 -29.9198 -29.6157 -29.1801 -16.7445 -16.5576 -16.1186 -16.0451 -15.8841 -15.4673 -15.3233 -13.1812 -13.0988 -12.4446 -12.0914 -11.9921 -11.8493 -11.1815 -10.3823 -10.2592 -10.0993 -10.0695 -9.7546 -9.6304 -9.1706 2.5213 3.4834 4.0455 4.3402 4.7837 5.7063 6.9574 7.3956 7.6482 8.1934 9.0782 9.2054 9.4627 10.0030 22.1550 22.5848 23.0737 23.4915 23.5855 24.2160 24.6541 24.9966 25.3463 25.7676 26.1303 26.6612 26.8707 27.1821 27.5251 27.9117 28.1054 28.9926 29.1824 29.9262 30.1399 30.9110 31.0857 31.6418 32.0041 32.2989 32.8370 33.0279 33.8022 34.3302 34.8107 36.5156 37.0459 37.9311 38.7999 46.4188 47.6502 47.9383 48.1274 48.2664 48.3985 48.4866 48.5256 48.6288 48.7028 48.7685 48.7863 48.9814 49.0166 49.0888 49.2957 49.5054 49.5832 49.6797 50.6454 50.9803 52.0647 53.2644 53.5868 53.7061 53.9607 55.2442 55.4639 67.2915 67.6988 67.9753 68.5911 69.5335 70.1532 70.7115 73.0527 73.7394 74.1157 74.3414 74.6830 75.1650 77.0480 687.2582 688.0746 691.0662 693.4204 694.1298 694.6133 696.9462 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.889997 0.438663 0.433855 0.427660 -0.866591 0.459553 -0.867378 0.422909 0.426070 0.443291 -0.893420 0.464213 -0.906553 0.440409 0.449115 -0.879778 0.462823 0.429181 -0.855796 0.446782 0.414989 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8900 0.5613 0.5661 0.5723 8.8666 0.5404 8.8674 0.5771 0.5739 0.5567 8.8934 0.5358 8.9066 0.5596 0.5509 8.8798 0.5372 0.5708 8.8558 0.5532 0.5850 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8900 0.4387 0.4339 0.4277 -0.8666 0.4596 -0.8674 0.4229 0.4261 0.4433 -0.8934 0.4642 -0.9066 0.4404 0.4491 -0.8798 0.4628 0.4292 -0.8558 0.4468 0.4150 1.6511 0.8295 0.8225 0.7994 1.6746 0.8110 1.6505 0.8029 0.8044 0.8222 1.6654 0.8106 1.6490 0.8267 0.8258 1.6724 0.8086 0.7981 1.6632 0.8181 0.8077 1.6511 0.8295 0.8225 0.7994 1.6746 0.8110 1.6505 0.8029 0.8044 0.8222 1.6654 0.8106 1.6490 0.8267 0.8258 1.6724 0.8086 0.7981 1.6632 0.8181 0.8077 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7027 0.7398 0.1652 0.1278 0.7950 0.6747 0.7930 0.1702 0.1355 0.8023 0.6949 0.1184 0.1235 0.5767 0.1153 0.2275 0.7077 0.6614 0.6370 0.7955 0.7008 0.8086 0 1 0 2 0 14 1 18 3 10 4 5 4 8 4 16 5 10 6 7 6 9 6 13 9 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007572480 -533.915540875248 0.04912 -0.01590 0.03322 -0.85593 0.04259 -0.81334 0.25510 0.10766 0.36276 0.89119 2.26523 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8366,1.5521,-1.2954;-.221,2.1041,-.7796;-1.4249,1.1627,-.6341;2.9663,-.2533,.4287;.1154,-.9876,2.074;.8908,-.5955,1.6219;-1.2094,-2.3893,-.6292;-1.7911,-2.798,-1.2712;.1018,-1.9033,1.7846;-1.7207,-1.6721,-.2134;2.0571,.0506,.4452;1.6209,-.2524,-.4172;.7576,-.6158,-1.6583;.1581,-1.343,-1.415;.1713,.1755,-1.7122;-2.0481,-.1464,.7727;-1.2686,-.3394,1.3517;-2.7965,-.009,1.3557;1.193,2.7133,.2711;1.6111,1.8512,.4427;1.8132,3.1933,-.2794; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.2404800974 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 2.975e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.022 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8366,1.5521,-1.2954;-.221,2.1041,-.7796;-1.4249,1.1627,-.6341;2.9663,-.2533,.4287;.1154,-.9876,2.074;.8908,-.5955,1.6219;-1.2094,-2.3893,-.6292;-1.7911,-2.798,-1.2712;.1018,-1.9033,1.7846;-1.7207,-1.6721,-.2134;2.0571,.0506,.4452;1.6209,-.2524,-.4172;.7576,-.6158,-1.6583;.1581,-1.343,-1.415;.1713,.1755,-1.7122;-2.0481,-.1464,.7727;-1.2686,-.3394,1.3517;-2.7965,-.009,1.3557;1.193,2.7133,.2711;1.6111,1.8512,.4427;1.8132,3.1933,-.2794; -533.96703390 395.24048010 -929.20751400 -1523.66954269 594.46202869 -1064.73472686 530.76769296 2.00602776 35.000018178123 35.000018178123 70.000036356245 -35.077031368314 -3.125073597273 -38.202104965587 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 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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 -530.5102 -530.4361 -530.3330 -530.2884 -529.9503 -529.6306 -529.4084 -30.7442 -30.4713 -30.3052 -30.0666 -29.9202 -29.6118 -29.1761 -16.7476 -16.5581 -16.1175 -16.0532 -15.8806 -15.4720 -15.3251 -13.1847 -13.1023 -12.4438 -12.0967 -11.9919 -11.8450 -11.1793 -10.3830 -10.2609 -10.0975 -10.0727 -9.7533 -9.6270 -9.1696 2.5226 3.4822 4.0457 4.3415 4.7897 5.7098 6.9632 7.4014 7.6545 8.1964 9.0810 9.2068 9.4722 10.0120 22.1623 22.5820 23.0802 23.4835 23.5843 24.2193 24.6554 24.9827 25.3424 25.7607 26.1294 26.6559 26.8756 27.1849 27.5165 27.9203 28.1027 28.9926 29.1789 29.9275 30.1472 30.9194 31.0874 31.6436 32.0098 32.3027 32.8418 33.0299 33.7984 34.3236 34.8227 36.5249 37.0531 37.9435 38.7967 46.4274 47.6499 47.9418 48.1246 48.2654 48.3962 48.4856 48.5258 48.6261 48.7000 48.7641 48.7823 48.9818 49.0201 49.0962 49.2937 49.5067 49.5841 49.6852 50.6470 50.9812 52.0598 53.2597 53.5779 53.6973 53.9657 55.2371 55.4608 67.3219 67.7275 68.0043 68.6043 69.5429 70.1509 70.7216 73.0763 73.7481 74.1105 74.3586 74.6831 75.1797 77.0728 687.2650 688.0772 691.0890 693.4473 694.1327 694.6212 696.9594 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890018 0.438667 0.433896 0.427651 -0.866672 0.459785 -0.867536 0.422997 0.425964 0.443288 -0.893429 0.464410 -0.907044 0.440857 0.449008 -0.879757 0.462859 0.429143 -0.855719 0.446717 0.414932 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8900 0.5613 0.5661 0.5723 8.8667 0.5402 8.8675 0.5770 0.5740 0.5567 8.8934 0.5356 8.9070 0.5591 0.5510 8.8798 0.5371 0.5709 8.8557 0.5533 0.5851 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8900 0.4387 0.4339 0.4277 -0.8667 0.4598 -0.8675 0.4230 0.4260 0.4433 -0.8934 0.4644 -0.9070 0.4409 0.4490 -0.8798 0.4629 0.4291 -0.8557 0.4467 0.4149 1.6510 0.8295 0.8224 0.7994 1.6746 0.8108 1.6506 0.8028 0.8042 0.8224 1.6655 0.8103 1.6485 0.8264 0.8259 1.6725 0.8085 0.7981 1.6634 0.8182 0.8077 1.6510 0.8295 0.8224 0.7994 1.6746 0.8108 1.6506 0.8028 0.8042 0.8224 1.6655 0.8103 1.6485 0.8264 0.8259 1.6725 0.8085 0.7981 1.6634 0.8182 0.8077 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7024 0.7400 0.1653 0.1280 0.7950 0.6742 0.7931 0.1704 0.1358 0.8022 0.6944 0.1191 0.1241 0.5761 0.1156 0.2278 0.7067 0.6613 0.6367 0.7955 0.7006 0.8086 0 1 0 2 0 14 1 18 3 10 4 5 4 8 4 16 5 10 6 7 6 9 6 13 9 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007573977 -533.915554291543 0.04413 -0.01591 0.02822 -0.85969 0.04241 -0.81727 0.25221 0.10806 0.36028 0.89360 2.27136 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8397,1.5528,-1.2915;-.2222,2.1032,-.776;-1.4268,1.1611,-.6305;2.9645,-.2566,.4304;.114,-.9826,2.077;.8897,-.5914,1.6237;-1.2065,-2.3873,-.6331;-1.7864,-2.7899,-1.2806;.1031,-1.9001,1.7937;-1.717,-1.6689,-.218;2.0556,.0485,.4466;1.6196,-.2524,-.4169;.757,-.6133,-1.6578;.1587,-1.3417,-1.4152;.1707,.1781,-1.7098;-2.052,-.1541,.7746;-1.2692,-.3364,1.353;-2.7998,-.0176,1.3585;1.1972,2.7115,.2661;1.6133,1.8487,.4396;1.816,3.1863,-.2905; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.2924184937 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 2.971e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8397,1.5528,-1.2915;-.2222,2.1032,-.776;-1.4268,1.1611,-.6305;2.9645,-.2566,.4304;.114,-.9826,2.077;.8897,-.5914,1.6237;-1.2065,-2.3873,-.6331;-1.7864,-2.7899,-1.2806;.1031,-1.9001,1.7937;-1.717,-1.6689,-.218;2.0556,.0485,.4466;1.6196,-.2524,-.4169;.757,-.6133,-1.6578;.1587,-1.3417,-1.4152;.1707,.1781,-1.7098;-2.052,-.1541,.7746;-1.2692,-.3364,1.353;-2.7998,-.0176,1.3585;1.1972,2.7115,.2661;1.6133,1.8487,.4396;1.816,3.1863,-.2905; -533.96707165 395.29241849 -929.25949015 -1523.76821910 594.50872895 -1064.73451825 530.76744659 2.00602830 35.000018067243 35.000018067243 70.000036134486 -35.077045786974 -3.125156346098 -38.202202133072 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 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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 -530.5092 -530.4404 -530.3277 -530.2889 -529.9549 -529.6336 -529.4153 -30.7447 -30.4737 -30.3026 -30.0659 -29.9219 -29.6153 -29.1805 -16.7449 -16.5628 -16.1174 -16.0531 -15.8825 -15.4801 -15.3341 -13.1911 -13.1055 -12.4420 -12.0946 -11.9950 -11.8454 -11.1852 -10.3867 -10.2621 -10.0915 -10.0681 -9.7574 -9.6300 -9.1764 2.5230 3.4814 4.0477 4.3391 4.7847 5.7053 6.9618 7.4040 7.6714 8.2040 9.0791 9.2044 9.4727 10.0123 22.1582 22.5793 23.0768 23.4732 23.5813 24.2158 24.6490 24.9772 25.3383 25.7535 26.1287 26.6504 26.8756 27.1927 27.5113 27.9249 28.1009 28.9922 29.1523 29.9185 30.1559 30.9367 31.0852 31.6498 32.0091 32.3133 32.8352 33.0346 33.7870 34.3307 34.8209 36.5218 37.0508 37.9530 38.7897 46.4254 47.6464 47.9445 48.1187 48.2608 48.3960 48.4813 48.5290 48.6286 48.7008 48.7632 48.7822 48.9804 49.0207 49.0946 49.2900 49.5032 49.5781 49.6866 50.6426 50.9757 52.0472 53.2595 53.5649 53.6810 53.9611 55.2356 55.4712 67.3247 67.7514 68.0266 68.6086 69.5356 70.1482 70.7172 73.0823 73.7493 74.1330 74.3643 74.6577 75.1864 77.0851 687.2654 688.0807 691.1155 693.4644 694.1309 694.6126 696.9690 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.889857 0.438726 0.433610 0.427734 -0.866931 0.459900 -0.867649 0.422850 0.426034 0.443672 -0.893541 0.464461 -0.907271 0.441016 0.448813 -0.879803 0.462977 0.429297 -0.855720 0.446689 0.414994 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8899 0.5613 0.5664 0.5723 8.8669 0.5401 8.8676 0.5771 0.5740 0.5563 8.8935 0.5355 8.9073 0.5590 0.5512 8.8798 0.5370 0.5707 8.8557 0.5533 0.5850 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8899 0.4387 0.4336 0.4277 -0.8669 0.4599 -0.8676 0.4229 0.4260 0.4437 -0.8935 0.4645 -0.9073 0.4410 0.4488 -0.8798 0.4630 0.4293 -0.8557 0.4467 0.4150 1.6511 0.8295 0.8227 0.7993 1.6742 0.8107 1.6508 0.8028 0.8041 0.8221 1.6656 0.8102 1.6483 0.8265 0.8262 1.6726 0.8084 0.7980 1.6635 0.8183 0.8077 1.6511 0.8295 0.8227 0.7993 1.6742 0.8107 1.6508 0.8028 0.8041 0.8221 1.6656 0.8102 1.6483 0.8265 0.8262 1.6726 0.8084 0.7980 1.6635 0.8183 0.8077 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7021 0.7403 0.1654 0.1283 0.7949 0.6738 0.7932 0.1703 0.1360 0.8024 0.6937 0.1200 0.1245 0.5755 0.1159 0.2282 0.7058 0.6614 0.6367 0.7954 0.7004 0.8086 0 1 0 2 0 14 1 18 3 10 4 5 4 8 4 16 5 10 6 7 6 9 6 13 9 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007577014 -533.915562423121 0.05238 -0.01741 0.03497 -0.85634 0.04167 -0.81466 0.24765 0.10970 0.35735 0.89028 2.26291 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.84,1.5531,-1.2882;-.224,2.1052,-.7729;-1.428,1.1619,-.6281;2.9631,-.2587,.4318;.114,-.9784,2.0802;.8884,-.5878,1.6243;-1.2048,-2.3851,-.6388;-1.7859,-2.7834,-1.2881;.1053,-1.8984,1.8024;-1.7156,-1.671,-.2163;2.0548,.0478,.4477;1.6182,-.2535,-.4156;.7569,-.6108,-1.6578;.16,-1.3406,-1.4154;.169,.1792,-1.71;-2.0531,-.1574,.7749;-1.271,-.3391,1.3544;-2.8024,-.0249,1.3578;1.2004,2.7104,.2615;1.6158,1.8479,.4388;1.8184,3.1815,-.2993; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.3275248583 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 2.969e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.84,1.5531,-1.2882;-.224,2.1052,-.7729;-1.428,1.1619,-.6281;2.9631,-.2587,.4318;.114,-.9784,2.0802;.8884,-.5878,1.6243;-1.2048,-2.3851,-.6388;-1.7859,-2.7834,-1.2881;.1053,-1.8984,1.8024;-1.7156,-1.671,-.2163;2.0548,.0478,.4477;1.6182,-.2535,-.4156;.7569,-.6108,-1.6578;.16,-1.3406,-1.4154;.169,.1792,-1.71;-2.0531,-.1574,.7749;-1.271,-.3391,1.3544;-2.8024,-.0249,1.3578;1.2004,2.7104,.2615;1.6158,1.8479,.4388;1.8184,3.1815,-.2993; -533.96709998 395.32752486 -929.29462483 -1523.84474212 594.55011729 -1064.73437971 530.76727974 2.00602867 35.000016382781 35.000016382781 70.000032765561 -35.077092187218 -3.125214256604 -38.202306443822 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 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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 -530.5115 -530.4378 -530.3234 -530.2950 -529.9505 -529.6266 -529.4079 -30.7449 -30.4727 -30.2998 -30.0640 -29.9180 -29.6102 -29.1752 -16.7425 -16.5614 -16.1162 -16.0529 -15.8789 -15.4766 -15.3347 -13.1918 -13.1063 -12.4391 -12.0958 -11.9916 -11.8425 -11.1779 -10.3865 -10.2602 -10.0880 -10.0694 -9.7544 -9.6253 -9.1691 2.5239 3.4843 4.0486 4.3393 4.7723 5.7127 6.9683 7.4089 7.6747 8.2087 9.0852 9.2148 9.4826 10.0193 22.1597 22.5742 23.0745 23.4757 23.5802 24.2153 24.6473 24.9760 25.3374 25.7454 26.1211 26.6411 26.8729 27.1979 27.5112 27.9358 28.1007 28.9956 29.1581 29.9227 30.1623 30.9446 31.0903 31.6546 32.0109 32.3124 32.8465 33.0428 33.7636 34.3341 34.8228 36.5104 37.0607 37.9474 38.7912 46.4374 47.6413 47.9490 48.1181 48.2631 48.3968 48.4804 48.5285 48.6306 48.7037 48.7629 48.7819 48.9793 49.0255 49.0981 49.2876 49.5084 49.5834 49.6870 50.6474 50.9808 52.0593 53.2608 53.5634 53.6787 53.9654 55.2308 55.4600 67.3295 67.7446 68.0307 68.6216 69.5455 70.1595 70.7365 73.0980 73.7535 74.1332 74.3710 74.6695 75.2079 77.1008 687.2791 688.0780 691.1260 693.4768 694.1312 694.6219 696.9818 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890031 0.438957 0.433603 0.427721 -0.866900 0.460104 -0.867682 0.422790 0.425804 0.443581 -0.893601 0.464500 -0.907520 0.441227 0.448966 -0.879707 0.463006 0.429193 -0.855811 0.446811 0.414988 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8900 0.5610 0.5664 0.5723 8.8669 0.5399 8.8677 0.5772 0.5742 0.5564 8.8936 0.5355 8.9075 0.5588 0.5510 8.8797 0.5370 0.5708 8.8558 0.5532 0.5850 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8900 0.4390 0.4336 0.4277 -0.8669 0.4601 -0.8677 0.4228 0.4258 0.4436 -0.8936 0.4645 -0.9075 0.4412 0.4490 -0.8797 0.4630 0.4292 -0.8558 0.4468 0.4150 1.6508 0.8293 0.8226 0.7993 1.6741 0.8105 1.6506 0.8029 0.8041 0.8223 1.6656 0.8102 1.6483 0.8263 0.8260 1.6727 0.8084 0.7981 1.6634 0.8182 0.8077 1.6508 0.8293 0.8226 0.7993 1.6741 0.8105 1.6506 0.8029 0.8041 0.8223 1.6656 0.8102 1.6483 0.8263 0.8260 1.6727 0.8084 0.7981 1.6634 0.8182 0.8077 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7019 0.7405 0.1652 0.1283 0.7949 0.6733 0.7936 0.1704 0.1364 0.8024 0.6934 0.1204 0.1249 0.5751 0.1159 0.2286 0.7053 0.6614 0.6366 0.7954 0.7003 0.8085 0 1 0 2 0 14 1 18 3 10 4 5 4 8 4 16 5 10 6 7 6 9 6 13 9 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007576569 -533.915570768880 0.04536 -0.01599 0.02937 -0.86636 0.04412 -0.82223 0.25344 0.10893 0.36237 0.89902 2.28513 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8412,1.5546,-1.2861;-.223,2.1051,-.7715;-1.4282,1.1629,-.6256;2.961,-.2605,.4334;.115,-.9745,2.0849;.8882,-.5855,1.6258;-1.205,-2.3868,-.6425;-1.7864,-2.7777,-1.2963;.1073,-1.8962,1.8125;-1.7133,-1.672,-.2183;2.0534,.0477,.4489;1.616,-.2551,-.4135;.7564,-.609,-1.6577;.158,-1.3383,-1.4167;.1696,.1818,-1.7091;-2.0536,-.1612,.7754;-1.2728,-.3443,1.3559;-2.8041,-.0319,1.3575;1.204,2.7116,.258;1.6173,1.8484,.4361;1.8207,3.1786,-.3077; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.2307578076 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 2.967e-02 Time for diagonalization 0.005 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8412,1.5546,-1.2861;-.223,2.1051,-.7715;-1.4282,1.1629,-.6256;2.961,-.2605,.4334;.115,-.9745,2.0849;.8882,-.5855,1.6258;-1.205,-2.3868,-.6425;-1.7864,-2.7777,-1.2963;.1073,-1.8962,1.8125;-1.7133,-1.672,-.2183;2.0534,.0477,.4489;1.616,-.2551,-.4135;.7564,-.609,-1.6577;.158,-1.3383,-1.4167;.1696,.1818,-1.7091;-2.0536,-.1612,.7754;-1.2728,-.3443,1.3559;-2.8041,-.0319,1.3575;1.204,2.7116,.258;1.6173,1.8484,.4361;1.8207,3.1786,-.3077; -533.96706733 395.23075781 -929.19782514 -1523.64373482 594.44590969 -1064.73505524 530.76798791 2.00602727 35.000012151812 35.000012151812 70.000024303624 -35.077104197405 -3.125195240944 -38.202299438349 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5136 -530.4421 -530.3237 -530.2990 -529.9527 -529.6322 -529.4121 -30.7482 -30.4771 -30.3011 -30.0666 -29.9207 -29.6143 -29.1792 -16.7420 -16.5657 -16.1158 -16.0566 -15.8811 -15.4797 -15.3388 -13.1961 -13.1081 -12.4386 -12.1003 -11.9933 -11.8477 -11.1828 -10.3875 -10.2642 -10.0906 -10.0715 -9.7559 -9.6300 -9.1736 2.5204 3.4827 4.0478 4.3355 4.7613 5.7091 6.9639 7.4121 7.6763 8.2109 9.0839 9.2220 9.4780 10.0164 22.1669 22.5748 23.0707 23.4743 23.5774 24.2146 24.6476 24.9743 25.3337 25.7465 26.1224 26.6335 26.8722 27.2045 27.5087 27.9374 28.1041 28.9902 29.1579 29.9097 30.1624 30.9494 31.0900 31.6528 32.0043 32.3144 32.8309 33.0409 33.7459 34.3286 34.8158 36.4991 37.0616 37.9622 38.7994 46.4410 47.6340 47.9521 48.1144 48.2580 48.3922 48.4749 48.5298 48.6273 48.7026 48.7584 48.7776 48.9746 49.0258 49.0941 49.2854 49.5037 49.5811 49.6882 50.6420 50.9760 52.0488 53.2569 53.5566 53.6747 53.9626 55.2282 55.4690 67.3476 67.7528 68.0424 68.6196 69.5518 70.1592 70.7335 73.1190 73.7561 74.1299 74.3709 74.6921 75.1907 77.1019 687.2841 688.0731 691.1404 693.4890 694.1330 694.6375 696.9836 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.889990 0.438932 0.433589 0.427806 -0.866722 0.460196 -0.867524 0.422708 0.425604 0.443437 -0.893563 0.464444 -0.907410 0.441095 0.448830 -0.879728 0.462934 0.429196 -0.855680 0.446842 0.415004 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8900 0.5611 0.5664 0.5722 8.8667 0.5398 8.8675 0.5773 0.5744 0.5566 8.8936 0.5356 8.9074 0.5589 0.5512 8.8797 0.5371 0.5708 8.8557 0.5532 0.5850 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8900 0.4389 0.4336 0.4278 -0.8667 0.4602 -0.8675 0.4227 0.4256 0.4434 -0.8936 0.4644 -0.9074 0.4411 0.4488 -0.8797 0.4629 0.4292 -0.8557 0.4468 0.4150 1.6508 0.8294 0.8226 0.7993 1.6742 0.8105 1.6507 0.8029 0.8040 0.8225 1.6657 0.8102 1.6484 0.8265 0.8262 1.6727 0.8085 0.7981 1.6637 0.8182 0.8077 1.6508 0.8294 0.8226 0.7993 1.6742 0.8105 1.6507 0.8029 0.8040 0.8225 1.6657 0.8102 1.6484 0.8265 0.8262 1.6727 0.8085 0.7981 1.6637 0.8182 0.8077 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7017 0.7407 0.1653 0.1285 0.7948 0.6729 0.7940 0.1705 0.1367 0.8025 0.6934 0.1208 0.1251 0.5750 0.1159 0.2288 0.7051 0.6615 0.6366 0.7955 0.7003 0.8085 0 1 0 2 0 14 1 18 3 10 4 5 4 8 4 16 5 10 6 7 6 9 6 13 9 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007573488 -533.915575148724 0.04357 -0.01423 0.02935 -0.87364 0.04657 -0.82707 0.25011 0.10985 0.35996 0.90249 2.29393 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8412,1.5546,-1.2861;-.223,2.1051,-.7715;-1.4282,1.1629,-.6256;2.961,-.2605,.4334;.115,-.9745,2.0849;.8882,-.5855,1.6258;-1.205,-2.3868,-.6425;-1.7864,-2.7777,-1.2963;.1073,-1.8962,1.8125;-1.7133,-1.672,-.2183;2.0534,.0477,.4489;1.616,-.2551,-.4135;.7564,-.609,-1.6577;.158,-1.3383,-1.4167;.1696,.1818,-1.7091;-2.0536,-.1612,.7754;-1.2728,-.3443,1.3559;-2.8041,-.0319,1.3575;1.204,2.7116,.258;1.6173,1.8484,.4361;1.8207,3.1786,-.3077; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.2307578076 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 2.967e-02 Time for diagonalization 0.005 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 0.014 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8412,1.5546,-1.2861;-.223,2.1051,-.7715;-1.4282,1.1629,-.6256;2.961,-.2605,.4334;.115,-.9745,2.0849;.8882,-.5855,1.6258;-1.205,-2.3868,-.6425;-1.7864,-2.7777,-1.2963;.1073,-1.8962,1.8125;-1.7133,-1.672,-.2183;2.0534,.0477,.4489;1.616,-.2551,-.4135;.7564,-.609,-1.6577;.158,-1.3383,-1.4167;.1696,.1818,-1.7091;-2.0536,-.1612,.7754;-1.2728,-.3443,1.3559;-2.8041,-.0319,1.3575;1.204,2.7116,.258;1.6173,1.8484,.4361;1.8207,3.1786,-.3077; -533.96705901 395.23075781 -929.19781681 -1523.64341937 594.44560255 -1064.73454400 530.76748499 2.00602820 35.000012152474 35.000012152474 70.000024304949 -35.077089250606 -3.125194719892 -38.202283970498 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5152 -530.4429 -530.3211 -530.2945 -529.9535 -529.6319 -529.4128 -30.7481 -30.4774 -30.3004 -30.0664 -29.9208 -29.6145 -29.1794 -16.7421 -16.5658 -16.1154 -16.0561 -15.8814 -15.4798 -15.3391 -13.1959 -13.1083 -12.4382 -12.1001 -11.9934 -11.8477 -11.1829 -10.3879 -10.2643 -10.0896 -10.0707 -9.7562 -9.6300 -9.1739 2.5203 3.4827 4.0477 4.3356 4.7614 5.7088 6.9638 7.4121 7.6762 8.2107 9.0837 9.2221 9.4778 10.0161 22.1669 22.5749 23.0706 23.4742 23.5775 24.2145 24.6477 24.9743 25.3336 25.7465 26.1224 26.6335 26.8724 27.2048 27.5087 27.9372 28.1040 28.9902 29.1576 29.9097 30.1625 30.9492 31.0899 31.6533 32.0043 32.3143 32.8307 33.0407 33.7463 34.3286 34.8157 36.4992 37.0615 37.9622 38.7992 46.4408 47.6344 47.9521 48.1144 48.2578 48.3923 48.4749 48.5301 48.6273 48.7028 48.7586 48.7776 48.9748 49.0258 49.0938 49.2854 49.5036 49.5809 49.6881 50.6420 50.9762 52.0487 53.2566 53.5568 53.6745 53.9625 55.2279 55.4689 67.3479 67.7531 68.0424 68.6194 69.5515 70.1590 70.7333 73.1194 73.7558 74.1299 74.3713 74.6919 75.1905 77.1017 687.2842 688.0740 691.1415 693.4892 694.1324 694.6386 696.9836 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.889995 0.438937 0.433592 0.427811 -0.866653 0.460176 -0.867488 0.422692 0.425572 0.443425 -0.893577 0.464443 -0.907399 0.441088 0.448827 -0.879754 0.462932 0.429206 -0.855691 0.446848 0.415008 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8900 0.5611 0.5664 0.5722 8.8667 0.5398 8.8675 0.5773 0.5744 0.5566 8.8936 0.5356 8.9074 0.5589 0.5512 8.8798 0.5371 0.5708 8.8557 0.5532 0.5850 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8900 0.4389 0.4336 0.4278 -0.8667 0.4602 -0.8675 0.4227 0.4256 0.4434 -0.8936 0.4644 -0.9074 0.4411 0.4488 -0.8798 0.4629 0.4292 -0.8557 0.4468 0.4150 1.6508 0.8294 0.8226 0.7993 1.6743 0.8105 1.6508 0.8029 0.8041 0.8226 1.6657 0.8102 1.6484 0.8265 0.8262 1.6726 0.8085 0.7981 1.6637 0.8181 0.8077 1.6508 0.8294 0.8226 0.7993 1.6743 0.8105 1.6508 0.8029 0.8041 0.8226 1.6657 0.8102 1.6484 0.8265 0.8262 1.6726 0.8085 0.7981 1.6637 0.8181 0.8077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7017 0.7407 0.1653 0.1285 0.7948 0.6730 0.7941 0.1706 0.1367 0.8026 0.6934 0.1208 0.1251 0.5750 0.1159 0.2288 0.7051 0.6615 0.6366 0.7955 0.7003 0.8085 0 1 0 2 0 14 1 18 3 10 4 5 4 8 4 16 5 10 6 7 6 9 6 13 9 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007573488 -533.915566826460 0.04357 -0.01418 0.02940 -0.87364 0.04663 -0.82701 0.25011 0.10993 0.36004 0.90246 2.29388