Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9097,.0542,.0001;1.3229,-.7266,.0958;2.4242,-.0894,-.7955;-.0847,-2.4641,-.7726;-1.9098,-.0543,.0001;-1.3231,.7265,-.0958;-.0464,1.9124,-.0001;.7279,1.3086,-.033;-2.4235,.0891,.7964;.0847,2.4641,.7724;.0464,-1.9123,-.0002;-.7279,-1.3085,.0327; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 143.2988049429 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 3.506e-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 0.026 sec Total time needed 0.031 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 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9097,.0542,.0001;1.3229,-.7266,.0958;2.4242,-.0894,-.7955;-.0847,-2.4641,-.7726;-1.9098,-.0543,.0001;-1.3231,.7265,-.0958;-.0464,1.9124,-.0001;.7279,1.3086,-.033;-2.4235,.0891,.7964;.0847,2.4641,.7724;.0464,-1.9123,-.0002;-.7279,-1.3085,.0327; -305.10970217 143.29880494 -448.40850712 -705.65389942 257.24539230 -608.44849911 303.33879694 2.00583804 20.000028762637 20.000028762637 40.000057525274 -20.050854730151 -1.783090408623 -21.833945138773 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 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 -530.0143 -530.0131 -529.9324 -529.9314 -30.4127 -30.0111 -29.9342 -29.5430 -16.4179 -16.0559 -15.9118 -15.6193 -13.0615 -12.1703 -12.0166 -11.2354 -9.9765 -9.9639 -9.7111 -9.6381 3.1001 4.1609 4.3290 4.9670 7.5408 8.7676 9.0003 9.7039 22.7562 23.4271 24.0826 24.2683 25.1035 25.3156 26.7358 26.9963 27.2294 27.3651 27.6291 29.5534 31.6512 32.0347 32.1051 32.6668 33.4590 34.1671 34.4294 37.6475 46.1039 48.3595 48.3961 48.6779 48.7425 48.7665 48.7995 48.9248 49.3111 49.4134 49.4480 49.7072 51.8823 54.0225 54.0451 54.2943 67.9780 68.7255 69.7078 69.7710 73.8422 74.8546 75.3022 75.3895 686.5661 692.6193 693.4137 695.5810 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.870643 0.457802 0.418086 0.417021 -0.870588 0.457791 -0.875845 0.453566 0.418085 0.417012 -0.875852 0.453563 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.8706 0.5422 0.5819 0.5830 8.8706 0.5422 8.8758 0.5464 0.5819 0.5830 8.8759 0.5464 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.8706 0.4578 0.4181 0.4170 -0.8706 0.4578 -0.8758 0.4536 0.4181 0.4170 -0.8759 0.4536 1.6581 0.8145 0.8064 0.8070 1.6582 0.8146 1.6462 0.8193 0.8064 0.8070 1.6462 0.8193 1.6581 0.8145 0.8064 0.8070 1.6582 0.8146 1.6462 0.8193 0.8064 0.8070 1.6462 0.8193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6638 0.8052 0.1587 0.1490 0.8066 0.6639 0.8052 0.1587 0.1490 0.6595 0.8066 0.6595 0 1 0 2 0 7 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 10 11 -0.003096506 -305.084180844825 0.00048 -0.00019 0.00029 -0.00025 -0.00004 -0.00029 0.00036 -0.00008 0.00028 0.00049 0.00125 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.908,.0386,.0153;1.3449,-.7688,.0377;2.4393,-.0411,-.7805;-.0761,-2.4561,-.7586;-1.908,-.0387,-.015;-1.345,.7687,-.0377;-.0267,1.9116,-.0239;.7595,1.3216,-.0412;-2.4385,.0409,.7814;.0761,2.4561,.7584;.0267,-1.9116,.0236;-.7594,-1.3215,.041; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 143.1860323795 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 3.568e-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 0.068 sec Total time needed 0.073 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 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.908,.0386,.0153;1.3449,-.7688,.0377;2.4393,-.0411,-.7805;-.0761,-2.4561,-.7586;-1.908,-.0387,-.015;-1.345,.7687,-.0377;-.0267,1.9116,-.0239;.7595,1.3216,-.0412;-2.4385,.0409,.7814;.0761,2.4561,.7584;.0267,-1.9116,.0236;-.7594,-1.3215,.041; -305.11037197 143.18603238 -448.29640435 -705.47687404 257.18046969 -608.43707455 303.32670258 2.00588036 20.000037691697 20.000037691697 40.000075383395 -20.047854332026 -1.782876228637 -21.830730560663 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 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 -530.0043 -530.0033 -529.9184 -529.9175 -30.3761 -29.9741 -29.9097 -29.5142 -16.2461 -15.9580 -15.8361 -15.6719 -12.9827 -12.2190 -11.9856 -11.2480 -9.9802 -9.9122 -9.7114 -9.6040 3.1266 4.1622 4.3218 4.9542 7.5794 8.6772 8.9445 9.7209 22.8544 23.1236 24.1127 24.3013 25.1776 25.2447 26.9369 27.0462 27.2961 27.4335 27.5934 29.5941 31.3633 31.8060 32.1744 32.3344 33.3377 34.1979 34.5357 37.8560 46.0827 48.4043 48.4833 48.7027 48.8073 48.8410 48.8858 48.8991 49.2651 49.4224 49.4601 49.7032 51.6447 53.8661 54.1012 54.1499 67.9699 68.8813 69.7338 69.8046 73.0495 74.5120 75.1435 75.9335 686.5367 692.6272 693.2277 695.6580 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.868215 0.455809 0.415441 0.415057 -0.868181 0.455806 -0.872019 0.453915 0.415445 0.415050 -0.872023 0.453916 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.8682 0.5442 0.5846 0.5849 8.8682 0.5442 8.8720 0.5461 0.5846 0.5850 8.8720 0.5461 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.8682 0.4558 0.4154 0.4151 -0.8682 0.4558 -0.8720 0.4539 0.4154 0.4150 -0.8720 0.4539 1.6586 0.8162 0.8076 0.8079 1.6587 0.8162 1.6511 0.8190 0.8076 0.8079 1.6511 0.8190 1.6586 0.8162 0.8076 0.8079 1.6587 0.8162 1.6511 0.8190 0.8076 0.8079 1.6511 0.8190 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.6626 0.8073 0.1590 0.1531 0.8082 0.6627 0.8073 0.1591 0.1530 0.6597 0.8082 0.6596 0 1 0 2 0 7 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 10 11 -0.003080058 -305.084916469966 0.00052 -0.00017 0.00035 -0.00008 -0.00003 -0.00011 0.00021 -0.00005 0.00016 0.00040 0.00102 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9121,.0392,.0171;1.3314,-.754,.0429;2.4318,-.047,-.7835;-.076,-2.4508,-.7612;-1.9122,-.0393,-.0168;-1.3315,.754,-.0429;-.0275,1.9128,-.0253;.7525,1.3136,-.0394;-2.4312,.0468,.7842;.076,2.4509,.7609;.0275,-1.9128,.0251;-.7525,-1.3135,.0393; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 143.1824123425 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 3.550e-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 0.021 sec Total time needed 0.026 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 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9121,.0392,.0171;1.3314,-.754,.0429;2.4318,-.047,-.7835;-.076,-2.4508,-.7612;-1.9122,-.0393,-.0168;-1.3315,.754,-.0429;-.0275,1.9128,-.0253;.7525,1.3136,-.0394;-2.4312,.0468,.7842;.076,2.4509,.7609;.0275,-1.9128,.0251;-.7525,-1.3135,.0393; -305.11047321 143.18241234 -448.29288555 -705.42260780 257.12972225 -608.44617951 303.33570630 2.00585083 20.000037022056 20.000037022056 40.000074044112 -20.048969257137 -1.782957160687 -21.831926417824 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 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 -530.0212 -530.0203 -529.9499 -529.9491 -30.4155 -30.0168 -29.9409 -29.5501 -16.3073 -15.9968 -15.8733 -15.6757 -13.0087 -12.2340 -12.0126 -11.2992 -9.9814 -9.9389 -9.7480 -9.6468 3.1048 4.1579 4.3128 4.9554 7.5462 8.7293 8.9347 9.6979 22.8226 23.2030 24.0647 24.2798 25.1757 25.2791 26.9600 27.0628 27.2461 27.4318 27.6108 29.5745 31.4431 31.8555 32.1015 32.4033 33.3574 34.2152 34.4102 37.8737 46.0683 48.3859 48.4270 48.6770 48.7746 48.7823 48.8401 48.8633 49.2648 49.4019 49.4048 49.6782 51.6319 53.9449 54.1068 54.1080 68.0108 68.9126 69.7726 69.8300 73.3504 74.6811 75.1594 75.7063 686.5089 692.7735 693.2819 695.7187 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.868257 0.455168 0.416240 0.415628 -0.868230 0.455164 -0.871704 0.452918 0.416242 0.415623 -0.871709 0.452918 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.8683 0.5448 0.5838 0.5844 8.8682 0.5448 8.8717 0.5471 0.5838 0.5844 8.8717 0.5471 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.8683 0.4552 0.4162 0.4156 -0.8682 0.4552 -0.8717 0.4529 0.4162 0.4156 -0.8717 0.4529 1.6592 0.8173 0.8071 0.8075 1.6592 0.8173 1.6520 0.8199 0.8071 0.8075 1.6520 0.8199 1.6592 0.8173 0.8071 0.8075 1.6592 0.8173 1.6520 0.8199 0.8071 0.8075 1.6520 0.8199 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6622 0.8068 0.1603 0.1543 0.8078 0.6622 0.8068 0.1603 0.1543 0.6594 0.8078 0.6593 0 1 0 2 0 7 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 10 11 -0.003089194 -305.085028377999 0.00051 -0.00014 0.00037 -0.00008 -0.00001 -0.00009 0.00018 -0.00004 0.00014 0.00040 0.00102 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9099,.0386,.0171;1.332,-.756,.049;2.427,-.0461,-.7851;-.075,-2.4455,-.7619;-1.9099,-.0387,-.0167;-1.332,.756,-.0489;-.0284,1.9093,-.0256;.754,1.3125,-.0409;-2.4264,.0459,.7858;.075,2.4457,.7616;.0284,-1.9093,.0253;-.7539,-1.3125,.0408; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 143.3408406224 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 3.539e-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 0.043 sec Total time needed 0.048 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 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9099,.0386,.0171;1.332,-.756,.049;2.427,-.0461,-.7851;-.075,-2.4455,-.7619;-1.9099,-.0387,-.0167;-1.332,.756,-.0489;-.0284,1.9093,-.0256;.754,1.3125,-.0409;-2.4264,.0459,.7858;.075,2.4457,.7616;.0284,-1.9093,.0253;-.7539,-1.3125,.0408; -305.11055073 143.34084062 -448.45139135 -705.74411881 257.29272745 -608.45122189 303.34067116 2.00583463 20.000037943178 20.000037943178 40.000075886356 -20.049685462111 -1.783136901095 -21.832822363206 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 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 -530.0191 -530.0183 -529.9443 -529.9434 -30.4173 -30.0151 -29.9388 -29.5442 -16.3062 -16.0070 -15.8678 -15.6844 -13.0119 -12.2281 -12.0175 -11.2899 -9.9852 -9.9366 -9.7406 -9.6355 3.1118 4.1623 4.3198 4.9624 7.5658 8.7487 8.9397 9.7214 22.7976 23.1983 24.0665 24.2761 25.1652 25.2614 26.9618 27.0180 27.2590 27.4317 27.6014 29.6021 31.4536 31.8631 32.1346 32.4034 33.3747 34.2205 34.4387 37.8815 46.0938 48.3802 48.4343 48.6815 48.7724 48.7868 48.8450 48.8672 49.2678 49.4110 49.4218 49.6856 51.6132 53.9269 54.0882 54.1035 68.0231 68.9049 69.7908 69.8240 73.3437 74.7419 75.1700 75.8090 686.5290 692.7704 693.2905 695.7338 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.868802 0.455856 0.416316 0.415548 -0.868784 0.455854 -0.871980 0.453057 0.416316 0.415544 -0.871985 0.453058 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.8688 0.5441 0.5837 0.5845 8.8688 0.5441 8.8720 0.5469 0.5837 0.5845 8.8720 0.5469 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.8688 0.4559 0.4163 0.4155 -0.8688 0.4559 -0.8720 0.4531 0.4163 0.4155 -0.8720 0.4531 1.6589 0.8167 0.8070 0.8075 1.6589 0.8167 1.6518 0.8198 0.8070 0.8075 1.6518 0.8198 1.6589 0.8167 0.8070 0.8075 1.6589 0.8167 1.6518 0.8198 0.8070 0.8075 1.6518 0.8198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6614 0.8066 0.1608 0.1545 0.8079 0.6614 0.8066 0.1608 0.1545 0.6588 0.8079 0.6588 0 1 0 2 0 7 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 10 11 -0.003093967 -305.085039337239 0.00043 -0.00010 0.00033 0.00003 -0.00001 0.00002 0.00012 -0.00003 0.00009 0.00034 0.00088 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.909,.0371,.0188;1.33,-.7579,.0482;2.4237,-.0421,-.7858;-.073,-2.4394,-.7613;-1.909,-.0371,-.0184;-1.33,.7578,-.0481;-.0269,1.9069,-.0294;.7545,1.308,-.0407;-2.4233,.042,.7864;.0731,2.4395,.7609;.0269,-1.907,.0292;-.7545,-1.308,.0406; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 143.4397133980 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 3.532e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.043 sec Total time needed 0.112 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 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.909,.0371,.0188;1.33,-.7579,.0482;2.4237,-.0421,-.7858;-.073,-2.4394,-.7613;-1.909,-.0371,-.0184;-1.33,.7578,-.0481;-.0269,1.9069,-.0294;.7545,1.308,-.0407;-2.4233,.042,.7864;.0731,2.4395,.7609;.0269,-1.907,.0292;-.7545,-1.308,.0406; -305.11061936 143.43971340 -448.55033276 -705.93660313 257.38627037 -608.44792804 303.33730867 2.00584600 20.000038313821 20.000038313821 40.000076627641 -20.049159944075 -1.783217729271 -21.832377673345 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 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 -530.0218 -530.0210 -529.9512 -529.9503 -30.4226 -30.0135 -29.9437 -29.5422 -16.3047 -16.0093 -15.8659 -15.6905 -13.0134 -12.2327 -12.0230 -11.3010 -9.9839 -9.9386 -9.7456 -9.6386 3.1067 4.1576 4.3167 4.9604 7.5658 8.7481 8.9500 9.7268 22.7837 23.1908 24.0509 24.2631 25.1561 25.2474 26.9610 27.0184 27.2501 27.4383 27.5917 29.6172 31.4507 31.8512 32.1492 32.4018 33.3735 34.2385 34.4312 37.8992 46.1033 48.3795 48.4315 48.6814 48.7693 48.7829 48.8429 48.8569 49.2654 49.4156 49.4252 49.6843 51.5722 53.8946 54.0737 54.0871 68.0348 68.9046 69.8136 69.8173 73.3478 74.7403 75.1990 75.8378 686.5245 692.7939 693.3296 695.7776 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.868686 0.455747 0.416302 0.415432 -0.868681 0.455747 -0.871689 0.452894 0.416302 0.415431 -0.871693 0.452895 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.8687 0.5443 0.5837 0.5846 8.8687 0.5443 8.8717 0.5471 0.5837 0.5846 8.8717 0.5471 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.8687 0.4557 0.4163 0.4154 -0.8687 0.4557 -0.8717 0.4529 0.4163 0.4154 -0.8717 0.4529 1.6591 0.8169 0.8070 0.8076 1.6591 0.8169 1.6524 0.8201 0.8070 0.8076 1.6524 0.8201 1.6591 0.8169 0.8070 0.8076 1.6591 0.8169 1.6524 0.8201 0.8070 0.8076 1.6524 0.8201 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6604 0.8066 0.1619 0.1556 0.8080 0.6604 0.8066 0.1619 0.1556 0.6579 0.8080 0.6579 0 1 0 2 0 7 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 10 11 -0.003099344 -305.085044140545 0.00038 -0.00006 0.00033 0.00013 -0.00001 0.00012 0.00004 -0.00001 0.00003 0.00035 0.00089 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.909,.0371,.0188;1.33,-.7579,.0482;2.4237,-.0421,-.7858;-.073,-2.4394,-.7613;-1.909,-.0371,-.0184;-1.33,.7578,-.0481;-.0269,1.9069,-.0294;.7545,1.308,-.0407;-2.4233,.042,.7864;.0731,2.4395,.7609;.0269,-1.907,.0292;-.7545,-1.308,.0406; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 143.4397133980 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 3.532e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.059 sec Total time needed 0.071 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 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.909,.0371,.0188;1.33,-.7579,.0482;2.4237,-.0421,-.7858;-.073,-2.4394,-.7613;-1.909,-.0371,-.0184;-1.33,.7578,-.0481;-.0269,1.9069,-.0294;.7545,1.308,-.0407;-2.4233,.042,.7864;.0731,2.4395,.7609;.0269,-1.907,.0292;-.7545,-1.308,.0406; -305.11061504 143.43971340 -448.55032844 -705.93633544 257.38600700 -608.44764742 303.33703238 2.00584690 20.000038314300 20.000038314300 40.000076628601 -20.049151970316 -1.783217431952 -21.832369402268 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 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 -530.0208 -530.0201 -529.9508 -529.9499 -30.4223 -30.0131 -29.9435 -29.5419 -16.3045 -16.0091 -15.8657 -15.6903 -13.0131 -12.2324 -12.0228 -11.3008 -9.9836 -9.9383 -9.7454 -9.6383 3.1068 4.1577 4.3168 4.9605 7.5660 8.7483 8.9502 9.7270 22.7839 23.1910 24.0510 24.2632 25.1563 25.2476 26.9611 27.0186 27.2502 27.4386 27.5918 29.6174 31.4509 31.8514 32.1494 32.4020 33.3737 34.2387 34.4314 37.8995 46.1035 48.3798 48.4317 48.6816 48.7695 48.7832 48.8431 48.8571 49.2656 49.4158 49.4254 49.6845 51.5724 53.8948 54.0739 54.0873 68.0350 68.9048 69.8138 69.8175 73.3480 74.7405 75.1992 75.8380 686.5251 692.7945 693.3301 695.7782 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.868675 0.455743 0.416297 0.415429 -0.868670 0.455743 -0.871687 0.452892 0.416296 0.415429 -0.871690 0.452893 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.8687 0.5443 0.5837 0.5846 8.8687 0.5443 8.8717 0.5471 0.5837 0.5846 8.8717 0.5471 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.8687 0.4557 0.4163 0.4154 -0.8687 0.4557 -0.8717 0.4529 0.4163 0.4154 -0.8717 0.4529 1.6591 0.8169 0.8070 0.8076 1.6591 0.8169 1.6524 0.8201 0.8070 0.8076 1.6524 0.8201 1.6591 0.8169 0.8070 0.8076 1.6591 0.8169 1.6524 0.8201 0.8070 0.8076 1.6524 0.8201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6604 0.8066 0.1619 0.1556 0.8080 0.6604 0.8066 0.1619 0.1556 0.6579 0.8080 0.6579 0 1 0 2 0 7 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 10 11 -0.003099344 -305.085039818566 0.00038 -0.00006 0.00033 0.00013 -0.00001 0.00012 0.00004 -0.00001 0.00003 0.00035 0.00089