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:-2.5969,1.1864,.5037;-2.773,1.2727,-.438;-1.7077,1.5798,.6195;1.7432,1.2681,-1.6844;.0243,1.9796,.7668;.3346,1.8199,-.1572;-.0467,-1.2195,-1.5906;-.3743,-1.8123,-2.2736;.2704,2.8864,.974;-.6511,-1.3199,-.8103;.7901,1.3869,-1.7499;.44,.4737,-1.8017;2.3506,-1.5035,-.2254;1.557,-1.493,-.7949;2.4832,-2.4325,-.0139;-1.4752,-1.3556,.6586;-.6981,-1.1394,1.2137;-1.9689,-.511,.6174;.8646,-.4783,1.9442;.6688,.4285,1.652;1.4538,-.8292,1.2489; 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 395.3683202799 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.298e-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 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-2.5969,1.1864,.5037;-2.773,1.2727,-.438;-1.7077,1.5798,.6195;1.7432,1.2681,-1.6844;.0243,1.9796,.7668;.3346,1.8199,-.1572;-.0467,-1.2195,-1.5906;-.3743,-1.8123,-2.2736;.2704,2.8864,.974;-.6511,-1.3199,-.8103;.7901,1.3869,-1.7499;.44,.4737,-1.8017;2.3506,-1.5035,-.2254;1.557,-1.493,-.7949;2.4832,-2.4325,-.0139;-1.4752,-1.3556,.6586;-.6981,-1.1394,1.2137;-1.9689,-.511,.6174;.8646,-.4783,1.9442;.6688,.4285,1.652;1.4538,-.8292,1.2489; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1532 GEPOL Volume 820.1169 GEPOL Surface-area 660.5992 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01019528 395.36832028 -929.37851556 -1523.45786983 594.07935428 -0.06288282 -1064.67612618 530.66593090 2.00630201 34.999992731431 34.999992731431 69.999985462862 -35.077842377943 -3.126479365226 -38.204321743169 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 -530.2965 -530.2851 -530.1933 -530.0518 -530.0426 -529.8339 -529.7630 -30.5599 -30.2896 -30.1365 -30.0043 -29.7825 -29.7228 -29.3865 -16.2918 -16.1647 -15.8998 -15.8189 -15.7779 -15.5919 -15.5701 -13.1487 -12.9844 -12.5229 -12.2991 -12.1299 -11.9222 -11.4835 -10.2018 -10.1479 -10.0642 -9.9644 -9.9463 -9.8338 -9.6692 2.8680 4.2081 4.7393 5.0062 5.2290 6.0143 7.2304 7.9813 8.0329 8.6404 9.1576 9.3082 9.5379 9.7097 22.3058 22.8794 22.9862 23.3174 23.7879 24.3931 25.0166 25.1364 25.3604 25.4333 26.2127 26.6089 26.8041 27.5193 27.8466 28.0208 28.2225 28.5364 29.1644 30.1157 30.4655 30.9504 31.2958 31.5743 32.1149 32.5999 33.0349 33.1742 34.0099 34.1436 34.7782 36.4743 37.8081 38.9375 39.3162 46.5663 47.7941 48.0349 48.1945 48.2282 48.4178 48.4855 48.5606 48.5990 48.6359 48.7156 48.7718 48.8123 48.9082 49.0698 49.2317 49.3638 49.4157 49.6502 50.1904 50.7125 51.4214 53.3707 53.5614 53.8561 54.0262 55.4041 56.1470 67.9092 68.2572 68.5288 69.2156 69.5159 69.8370 70.7053 73.5347 73.8356 74.1116 74.2629 74.8634 75.0488 75.6129 687.3259 688.4224 691.9337 694.2573 694.4686 694.9535 696.6230 -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 -0.911930 0.457168 0.459270 0.461624 -0.898811 0.467892 -0.903634 0.470808 0.468442 0.466721 -0.907710 0.467664 -0.912396 0.458710 0.458252 -0.942505 0.443313 0.448148 -0.941946 0.447820 0.443101 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 8.9119 0.5428 0.5407 0.5384 8.8988 0.5321 8.9036 0.5292 0.5316 0.5333 8.9077 0.5323 8.9124 0.5413 0.5417 8.9425 0.5567 0.5519 8.9419 0.5522 0.5569 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 -0.9119 0.4572 0.4593 0.4616 -0.8988 0.4679 -0.9036 0.4708 0.4684 0.4667 -0.9077 0.4677 -0.9124 0.4587 0.4583 -0.9425 0.4433 0.4481 -0.9419 0.4478 0.4431 1.6272 0.7755 0.8133 0.7718 1.6843 0.8061 1.6798 0.7642 0.7658 0.8099 1.6417 0.8037 1.6230 0.8122 0.7747 1.6006 0.8308 0.8263 1.5912 0.8200 0.8301 1.6272 0.7755 0.8133 0.7718 1.6843 0.8061 1.6798 0.7642 0.7658 0.8099 1.6417 0.8037 1.6230 0.8122 0.7747 1.6006 0.8308 0.8263 1.5912 0.8200 0.8301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7766 0.6746 0.1470 0.1369 0.7713 0.6342 0.7638 0.1113 0.1678 0.7611 0.6194 0.1315 0.1281 0.1864 0.6714 0.6796 0.7762 0.1385 0.6844 0.6809 0.1478 0.7082 0.6928 0 1 0 2 0 17 2 4 3 10 4 5 4 8 4 19 5 10 6 7 6 9 6 11 6 13 9 15 10 11 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007693784 -533.958298803184 0.79617 0.05424 0.85041 0.16633 0.17837 0.34470 -1.88387 -0.31420 -2.19807 2.38192 6.05436 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:-2.5979,1.1864,.5028;-2.7706,1.2749,-.4396;-1.7088,1.5793,.6228;1.7405,1.2752,-1.6904;.0247,1.9787,.7676;.3317,1.8212,-.1577;-.0443,-1.2219,-1.5903;-.375,-1.812,-2.2743;.2705,2.8855,.9755;-.6512,-1.3178,-.8113;.7863,1.3871,-1.751;.4424,.4715,-1.8005;2.354,-1.5063,-.2251;1.5612,-1.4913,-.7964;2.4755,-2.4351,-.0064;-1.4749,-1.3557,.6592;-.6976,-1.1381,1.2132;-1.9696,-.5115,.6167;.8672,-.4793,1.9444;.6694,.427,1.6517;1.4552,-.8301,1.2479; 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 395.2550227468 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.304e-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 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-2.5979,1.1864,.5028;-2.7706,1.2749,-.4396;-1.7088,1.5793,.6228;1.7405,1.2752,-1.6904;.0247,1.9787,.7676;.3317,1.8212,-.1577;-.0443,-1.2219,-1.5903;-.375,-1.812,-2.2743;.2705,2.8855,.9755;-.6512,-1.3178,-.8113;.7863,1.3871,-1.751;.4424,.4715,-1.8005;2.354,-1.5063,-.2251;1.5612,-1.4913,-.7964;2.4755,-2.4351,-.0064;-1.4749,-1.3557,.6592;-.6976,-1.1381,1.2132;-1.9696,-.5115,.6167;.8672,-.4793,1.9444;.6694,.427,1.6517;1.4552,-.8301,1.2479; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1531 GEPOL Volume 820.0897 GEPOL Surface-area 660.6780 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01011951 395.25502275 -929.26514225 -1523.22442736 593.95928511 -0.06299040 -1064.67216730 530.66204779 2.00630924 34.999992238789 34.999992238789 69.999984477578 -35.077459592932 -3.126397356898 -38.203856949830 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 -530.3003 -530.2853 -530.1927 -530.0458 -530.0452 -529.8363 -529.7646 -30.5590 -30.2887 -30.1355 -30.0022 -29.7811 -29.7230 -29.3865 -16.2917 -16.1637 -15.8990 -15.8165 -15.7744 -15.5911 -15.5720 -13.1472 -12.9829 -12.5212 -12.2970 -12.1333 -11.9226 -11.4855 -10.2021 -10.1496 -10.0624 -9.9627 -9.9448 -9.8342 -9.6714 2.8659 4.2063 4.7397 5.0006 5.2275 6.0142 7.2269 7.9763 8.0339 8.6372 9.1553 9.3045 9.5369 9.6987 22.3037 22.8741 22.9930 23.3308 23.7887 24.3959 25.0186 25.1355 25.3666 25.4313 26.2110 26.6085 26.8062 27.5254 27.8440 28.0235 28.2163 28.5255 29.1579 30.1057 30.4666 30.9485 31.2893 31.5686 32.1138 32.5880 33.0367 33.1653 34.0170 34.1278 34.7738 36.4660 37.8034 38.9353 39.3406 46.5644 47.7966 48.0345 48.1904 48.2274 48.4151 48.4861 48.5595 48.5984 48.6333 48.7171 48.7707 48.8142 48.9070 49.0695 49.2308 49.3712 49.4197 49.6574 50.1767 50.7146 51.4218 53.3693 53.5622 53.8565 54.0354 55.4167 56.1544 67.9310 68.2340 68.5111 69.2091 69.5091 69.8351 70.6899 73.5304 73.8246 74.0950 74.2457 74.8550 75.0479 75.6062 687.3265 688.4206 691.9278 694.2550 694.4598 694.9486 696.6134 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 -0.911846 0.457196 0.459219 0.461628 -0.898795 0.467890 -0.903582 0.470893 0.468443 0.466647 -0.907819 0.467685 -0.912268 0.458725 0.458240 -0.942415 0.443192 0.448166 -0.941966 0.447819 0.442950 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 8.9118 0.5428 0.5408 0.5384 8.8988 0.5321 8.9036 0.5291 0.5316 0.5334 8.9078 0.5323 8.9123 0.5413 0.5418 8.9424 0.5568 0.5518 8.9420 0.5522 0.5571 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 -0.9118 0.4572 0.4592 0.4616 -0.8988 0.4679 -0.9036 0.4709 0.4684 0.4666 -0.9078 0.4677 -0.9123 0.4587 0.4582 -0.9424 0.4432 0.4482 -0.9420 0.4478 0.4429 1.6273 0.7755 0.8133 0.7717 1.6843 0.8061 1.6798 0.7641 0.7658 0.8100 1.6414 0.8037 1.6233 0.8122 0.7747 1.6006 0.8309 0.8262 1.5910 0.8200 0.8302 1.6273 0.7755 0.8133 0.7717 1.6843 0.8061 1.6798 0.7641 0.7658 0.8100 1.6414 0.8037 1.6233 0.8122 0.7747 1.6006 0.8309 0.8262 1.5910 0.8200 0.8302 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.7766 0.6748 0.1469 0.1368 0.7713 0.6344 0.7638 0.1113 0.1676 0.7611 0.6197 0.1315 0.1278 0.1862 0.6713 0.6798 0.7762 0.1387 0.6846 0.6809 0.1477 0.7081 0.6928 0 1 0 2 0 17 2 4 3 10 4 5 4 8 4 19 5 10 6 7 6 9 6 11 6 13 9 15 10 11 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007690822 -533.958257391750 0.78541 0.05321 0.83861 0.18351 0.17829 0.36180 -1.88436 -0.31471 -2.19907 2.38119 6.05251 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:-2.5981,1.1876,.5026;-2.7717,1.275,-.4398;-1.7088,1.5803,.621;1.7383,1.2765,-1.6925;.0246,1.9785,.7681;.3335,1.8203,-.1564;-.0439,-1.2208,-1.591;-.3735,-1.8111,-2.2754;.2707,2.8852,.9762;-.648,-1.3217,-.8106;.7842,1.3888,-1.7523;.4395,.4734,-1.801;2.3531,-1.5069,-.2236;1.5602,-1.4937,-.7946;2.4767,-2.4355,-.0057;-1.4755,-1.3548,.6587;-.6981,-1.1389,1.2132;-1.9692,-.5101,.6168;.8671,-.4796,1.9445;.6715,.4269,1.6512;1.4558,-.8317,1.2493; 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 395.2260141257 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.306e-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 0.014 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-2.5981,1.1876,.5026;-2.7717,1.275,-.4398;-1.7088,1.5803,.621;1.7383,1.2765,-1.6925;.0246,1.9785,.7681;.3335,1.8203,-.1564;-.0439,-1.2208,-1.591;-.3735,-1.8111,-2.2754;.2707,2.8852,.9762;-.648,-1.3217,-.8106;.7842,1.3888,-1.7523;.4395,.4734,-1.801;2.3531,-1.5069,-.2236;1.5602,-1.4937,-.7946;2.4767,-2.4355,-.0057;-1.4755,-1.3548,.6587;-.6981,-1.1389,1.2132;-1.9692,-.5101,.6168;.8671,-.4796,1.9445;.6715,.4269,1.6512;1.4558,-.8317,1.2493; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1531 GEPOL Volume 820.0800 GEPOL Surface-area 660.6381 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01019260 395.22601413 -929.23620673 -1523.17093448 593.93472775 -0.06298792 -1064.67419226 530.66399966 2.00630567 34.999992858058 34.999992858058 69.999985716115 -35.077457787113 -3.126389960254 -38.203847747367 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 -530.2997 -530.2857 -530.1904 -530.0560 -530.0473 -529.8378 -529.7647 -30.5590 -30.2901 -30.1354 -30.0059 -29.7826 -29.7229 -29.3872 -16.2923 -16.1643 -15.9000 -15.8172 -15.7750 -15.5913 -15.5717 -13.1468 -12.9822 -12.5228 -12.2983 -12.1337 -11.9230 -11.4861 -10.2033 -10.1476 -10.0643 -9.9652 -9.9475 -9.8345 -9.6704 2.8665 4.2064 4.7402 4.9991 5.2274 6.0132 7.2256 7.9779 8.0324 8.6348 9.1550 9.3054 9.5353 9.6970 22.3065 22.8802 22.9898 23.3316 23.7846 24.3983 25.0196 25.1397 25.3653 25.4282 26.2141 26.6138 26.8050 27.5199 27.8460 28.0252 28.2080 28.5284 29.1604 30.1131 30.4654 30.9421 31.2909 31.5641 32.1147 32.5859 33.0327 33.1616 34.0102 34.1250 34.7718 36.4747 37.7935 38.9410 39.3307 46.5664 47.7903 48.0346 48.1907 48.2262 48.4152 48.4855 48.5599 48.6005 48.6348 48.7167 48.7710 48.8119 48.9067 49.0692 49.2315 49.3659 49.4174 49.6542 50.1809 50.7128 51.4168 53.3709 53.5534 53.8624 54.0316 55.4099 56.1468 67.9363 68.2372 68.5140 69.2067 69.5032 69.8333 70.6907 73.5280 73.8317 74.0886 74.2575 74.8422 75.0397 75.5974 687.3212 688.4172 691.9226 694.2561 694.4611 694.9433 696.6084 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 -0.911868 0.457185 0.459246 0.461621 -0.898727 0.467879 -0.903502 0.470884 0.468446 0.466667 -0.907884 0.467635 -0.912275 0.458767 0.458279 -0.942442 0.443217 0.448138 -0.942047 0.447805 0.442977 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 8.9119 0.5428 0.5408 0.5384 8.8987 0.5321 8.9035 0.5291 0.5316 0.5333 8.9079 0.5324 8.9123 0.5412 0.5417 8.9424 0.5568 0.5519 8.9420 0.5522 0.5570 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 -0.9119 0.4572 0.4592 0.4616 -0.8987 0.4679 -0.9035 0.4709 0.4684 0.4667 -0.9079 0.4676 -0.9123 0.4588 0.4583 -0.9424 0.4432 0.4481 -0.9420 0.4478 0.4430 1.6273 0.7755 0.8133 0.7717 1.6844 0.8061 1.6800 0.7641 0.7658 0.8100 1.6413 0.8037 1.6233 0.8122 0.7746 1.6005 0.8309 0.8263 1.5909 0.8200 0.8302 1.6273 0.7755 0.8133 0.7717 1.6844 0.8061 1.6800 0.7641 0.7658 0.8100 1.6413 0.8037 1.6233 0.8122 0.7746 1.6005 0.8309 0.8263 1.5909 0.8200 0.8302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7766 0.6748 0.1469 0.1368 0.7713 0.6345 0.7638 0.1113 0.1675 0.7611 0.6198 0.1316 0.1278 0.1861 0.6713 0.6798 0.7762 0.1388 0.6846 0.6810 0.1476 0.7082 0.6927 0 1 0 2 0 17 2 4 3 10 4 5 4 8 4 19 5 10 6 7 6 9 6 11 6 13 9 15 10 11 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007688643 -533.958340043828 0.79403 0.05393 0.84796 0.17422 0.17782 0.35204 -1.88300 -0.31479 -2.19780 2.38186 6.05422 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:-2.598,1.1879,.5022;-2.7713,1.2759,-.4401;-1.7089,1.5807,.6208;1.7354,1.2793,-1.6942;.0252,1.9776,.7688;.3319,1.8204,-.1566;-.0414,-1.2213,-1.591;-.3717,-1.8112,-2.2753;.2714,2.8842,.9771;-.6479,-1.3188,-.8122;.7811,1.3902,-1.754;.4375,.4743,-1.8029;2.3533,-1.5093,-.2215;1.561,-1.4958,-.7931;2.4758,-2.438,-.0036;-1.4749,-1.3544,.6581;-.698,-1.1388,1.2132;-1.9693,-.5101,.617;.8684,-.4802,1.9449;.6721,.4264,1.6522;1.457,-.8313,1.2492; 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 395.1920442748 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.309e-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 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-2.598,1.1879,.5022;-2.7713,1.2759,-.4401;-1.7089,1.5807,.6208;1.7354,1.2793,-1.6942;.0252,1.9776,.7688;.3319,1.8204,-.1566;-.0414,-1.2213,-1.591;-.3717,-1.8112,-2.2753;.2714,2.8842,.9771;-.6479,-1.3188,-.8122;.7811,1.3902,-1.754;.4375,.4743,-1.8029;2.3533,-1.5093,-.2215;1.561,-1.4958,-.7931;2.4758,-2.438,-.0036;-1.4749,-1.3544,.6581;-.698,-1.1388,1.2132;-1.9693,-.5101,.617;.8684,-.4802,1.9449;.6721,.4264,1.6522;1.457,-.8313,1.2492; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1530 GEPOL Volume 820.0703 GEPOL Surface-area 660.6334 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01016729 395.19204427 -929.20221157 -1523.10320758 593.90099601 -0.06299656 -1064.67505523 530.66488794 2.00630394 34.999993141511 34.999993141511 69.999986283022 -35.077628042033 -3.126389150138 -38.204017192171 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 -530.3052 -530.2865 -530.1904 -530.0483 -530.0481 -529.8356 -529.7598 -30.5595 -30.2915 -30.1356 -30.0058 -29.7828 -29.7228 -29.3869 -16.2930 -16.1640 -15.8998 -15.8167 -15.7746 -15.5904 -15.5723 -13.1463 -12.9825 -12.5238 -12.2968 -12.1337 -11.9234 -11.4864 -10.2047 -10.1481 -10.0638 -9.9647 -9.9470 -9.8343 -9.6685 2.8669 4.2073 4.7413 4.9976 5.2282 6.0133 7.2261 7.9780 8.0316 8.6339 9.1555 9.3087 9.5301 9.6956 22.3079 22.8803 22.9893 23.3333 23.7846 24.3990 25.0230 25.1398 25.3665 25.4300 26.2160 26.6167 26.8055 27.5229 27.8472 28.0272 28.1996 28.5274 29.1603 30.1177 30.4667 30.9441 31.2916 31.5613 32.1149 32.5799 33.0278 33.1591 34.0089 34.1200 34.7748 36.4722 37.7920 38.9337 39.3295 46.5663 47.7897 48.0343 48.1898 48.2260 48.4151 48.4866 48.5580 48.5999 48.6306 48.7152 48.7700 48.8122 48.9088 49.0713 49.2300 49.3668 49.4159 49.6564 50.1806 50.7118 51.4162 53.3725 53.5550 53.8612 54.0331 55.4106 56.1447 67.9314 68.2362 68.5122 69.2181 69.4963 69.8297 70.6911 73.5371 73.8218 74.0853 74.2589 74.8348 75.0446 75.5827 687.3223 688.4108 691.9250 694.2638 694.4569 694.9379 696.6051 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 -0.911832 0.457181 0.459218 0.461613 -0.898672 0.467830 -0.903390 0.470913 0.468451 0.466672 -0.907893 0.467603 -0.912192 0.458730 0.458285 -0.942393 0.443192 0.448119 -0.942185 0.447745 0.443004 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 8.9118 0.5428 0.5408 0.5384 8.8987 0.5322 8.9034 0.5291 0.5315 0.5333 8.9079 0.5324 8.9122 0.5413 0.5417 8.9424 0.5568 0.5519 8.9422 0.5523 0.5570 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 -0.9118 0.4572 0.4592 0.4616 -0.8987 0.4678 -0.9034 0.4709 0.4685 0.4667 -0.9079 0.4676 -0.9122 0.4587 0.4583 -0.9424 0.4432 0.4481 -0.9422 0.4477 0.4430 1.6273 0.7755 0.8133 0.7717 1.6844 0.8062 1.6802 0.7641 0.7658 0.8100 1.6412 0.8038 1.6234 0.8122 0.7746 1.6005 0.8309 0.8263 1.5907 0.8201 0.8302 1.6273 0.7755 0.8133 0.7717 1.6844 0.8062 1.6802 0.7641 0.7658 0.8100 1.6412 0.8038 1.6234 0.8122 0.7746 1.6005 0.8309 0.8263 1.5907 0.8201 0.8302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7766 0.6749 0.1468 0.1367 0.7714 0.6346 0.7638 0.1113 0.1674 0.7610 0.6199 0.1316 0.1279 0.1859 0.6713 0.6798 0.7762 0.1389 0.6848 0.6811 0.1474 0.7082 0.6925 0 1 0 2 0 17 2 4 3 10 4 5 4 8 4 19 5 10 6 7 6 9 6 11 6 13 9 15 10 11 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007686858 -533.958324953968 0.78893 0.05345 0.84238 0.17974 0.17777 0.35751 -1.88387 -0.31559 -2.19945 2.38223 6.05514 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:-2.5989,1.1892,.5007;-2.7688,1.2786,-.4419;-1.7098,1.5812,.6226;1.7276,1.2886,-1.7031;.0258,1.9762,.7705;.3298,1.8206,-.1559;-.0373,-1.2214,-1.5907;-.3683,-1.8095,-2.2762;.2723,2.8825,.9795;-.6437,-1.3204,-.8124;.7722,1.394,-1.7574;.4334,.4763,-1.8049;2.3549,-1.5154,-.2175;1.5644,-1.4981,-.7914;2.4691,-2.4445,.0045;-1.4742,-1.3536,.6581;-.6974,-1.1368,1.2125;-1.9681,-.5094,.6136;.8717,-.4809,1.9464;.6752,.4249,1.6517;1.4586,-.8344,1.2503; 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 395.0562518972 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.315e-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 0.010 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-2.5989,1.1892,.5007;-2.7688,1.2786,-.4419;-1.7098,1.5812,.6226;1.7276,1.2886,-1.7031;.0258,1.9762,.7705;.3298,1.8206,-.1559;-.0373,-1.2214,-1.5907;-.3683,-1.8095,-2.2762;.2723,2.8825,.9795;-.6437,-1.3204,-.8124;.7722,1.394,-1.7574;.4334,.4763,-1.8049;2.3549,-1.5154,-.2175;1.5644,-1.4981,-.7914;2.4691,-2.4445,.0045;-1.4742,-1.3536,.6581;-.6974,-1.1368,1.2125;-1.9681,-.5094,.6136;.8717,-.4809,1.9464;.6752,.4249,1.6517;1.4586,-.8344,1.2503; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1529 GEPOL Volume 820.0010 GEPOL Surface-area 660.6047 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01010093 395.05625190 -929.06635283 -1522.82548523 593.75913240 -0.06318216 -1064.67443501 530.66433408 2.00630486 34.999993663077 34.999993663077 69.999987326154 -35.077594143369 -3.126327151012 -38.203921294380 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 -530.3059 -530.2881 -530.1851 -530.0530 -530.0472 -529.8395 -529.7561 -30.5593 -30.2933 -30.1343 -30.0076 -29.7831 -29.7227 -29.3882 -16.2923 -16.1637 -15.8994 -15.8154 -15.7732 -15.5907 -15.5746 -13.1447 -12.9800 -12.5246 -12.2970 -12.1356 -11.9237 -11.4887 -10.2056 -10.1475 -10.0629 -9.9646 -9.9471 -9.8357 -9.6702 2.8660 4.2071 4.7449 4.9885 5.2283 6.0122 7.2241 7.9765 8.0319 8.6281 9.1559 9.3090 9.5266 9.6876 22.3081 22.8809 22.9928 23.3446 23.7826 24.4057 25.0273 25.1410 25.3732 25.4259 26.2203 26.6243 26.8043 27.5241 27.8487 28.0281 28.1815 28.5185 29.1584 30.1276 30.4707 30.9364 31.2900 31.5525 32.1149 32.5629 33.0196 33.1443 34.0094 34.1005 34.7729 36.4772 37.7799 38.9510 39.3490 46.5672 47.7876 48.0350 48.1862 48.2233 48.4133 48.4864 48.5565 48.6013 48.6284 48.7165 48.7692 48.8127 48.9099 49.0732 49.2295 49.3669 49.4193 49.6656 50.1684 50.7109 51.4050 53.3754 53.5470 53.8665 54.0351 55.4148 56.1478 67.9420 68.2287 68.4941 69.2225 69.4797 69.8264 70.6800 73.5370 73.8102 74.0759 74.2615 74.8176 75.0419 75.5685 687.3206 688.4039 691.9201 694.2678 694.4526 694.9303 696.5965 -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 -0.911763 0.457189 0.459134 0.461581 -0.898607 0.467790 -0.903156 0.470938 0.468457 0.466658 -0.907979 0.467587 -0.912092 0.458689 0.458363 -0.942306 0.443120 0.448107 -0.942395 0.447722 0.442961 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 8.9118 0.5428 0.5409 0.5384 8.8986 0.5322 8.9032 0.5291 0.5315 0.5333 8.9080 0.5324 8.9121 0.5413 0.5416 8.9423 0.5569 0.5519 8.9424 0.5523 0.5570 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 -0.9118 0.4572 0.4591 0.4616 -0.8986 0.4678 -0.9032 0.4709 0.4685 0.4667 -0.9080 0.4676 -0.9121 0.4587 0.4584 -0.9423 0.4431 0.4481 -0.9424 0.4477 0.4430 1.6273 0.7755 0.8134 0.7717 1.6845 0.8062 1.6806 0.7641 0.7658 0.8100 1.6411 0.8038 1.6237 0.8122 0.7745 1.6004 0.8310 0.8263 1.5903 0.8201 0.8303 1.6273 0.7755 0.8134 0.7717 1.6845 0.8062 1.6806 0.7641 0.7658 0.8100 1.6411 0.8038 1.6237 0.8122 0.7745 1.6004 0.8310 0.8263 1.5903 0.8201 0.8303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7766 0.6751 0.1467 0.1366 0.7715 0.6348 0.7638 0.1113 0.1672 0.7610 0.6203 0.1317 0.1278 0.1856 0.6713 0.6800 0.7762 0.1391 0.6850 0.6812 0.1472 0.7083 0.6924 0 1 0 2 0 17 2 4 3 10 4 5 4 8 4 19 5 10 6 7 6 9 6 11 6 13 9 15 10 11 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007681955 -533.958300104189 0.78708 0.05288 0.83996 0.18596 0.17710 0.36306 -1.89056 -0.31718 -2.20774 2.38987 6.07455 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:-2.5983,1.1889,.5015;-2.7703,1.2771,-.441;-1.7091,1.5811,.6214;1.7304,1.2843,-1.6995;.0258,1.9769,.7693;.3309,1.821,-.1567;-.0391,-1.2208,-1.5912;-.3695,-1.8102,-2.2758;.2719,2.8834,.9782;-.6459,-1.3184,-.8128;.7757,1.3929,-1.7564;.4343,.4762,-1.804;2.3542,-1.5132,-.219;1.5621,-1.4983,-.791;2.4736,-2.4419,.0013;-1.4743,-1.354,.6576;-.6971,-1.1385,1.2121;-1.9681,-.5095,.6159;.8697,-.4809,1.9461;.6735,.4253,1.6523;1.458,-.8335,1.2507; 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 395.1038852433 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.311e-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 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-2.5983,1.1889,.5015;-2.7703,1.2771,-.441;-1.7091,1.5811,.6214;1.7304,1.2843,-1.6995;.0258,1.9769,.7693;.3309,1.821,-.1567;-.0391,-1.2208,-1.5912;-.3695,-1.8102,-2.2758;.2719,2.8834,.9782;-.6459,-1.3184,-.8128;.7757,1.3929,-1.7564;.4343,.4762,-1.804;2.3542,-1.5132,-.219;1.5621,-1.4983,-.791;2.4736,-2.4419,.0013;-1.4743,-1.354,.6576;-.6971,-1.1385,1.2121;-1.9681,-.5095,.6159;.8697,-.4809,1.9461;.6735,.4253,1.6523;1.458,-.8335,1.2507; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1530 GEPOL Volume 820.0647 GEPOL Surface-area 660.6223 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01014249 395.10388524 -929.11402773 -1522.92417814 593.81015041 -0.06308478 -1064.67467961 530.66453712 2.00630456 34.999993814687 34.999993814687 69.999987629375 -35.077566249254 -3.126346457022 -38.203912706276 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 -530.3013 -530.2853 -530.1967 -530.0491 -530.0444 -529.8356 -529.7640 -30.5596 -30.2912 -30.1356 -30.0056 -29.7822 -29.7231 -29.3872 -16.2923 -16.1631 -15.9003 -15.8153 -15.7741 -15.5907 -15.5727 -13.1470 -12.9803 -12.5222 -12.2974 -12.1341 -11.9239 -11.4885 -10.2040 -10.1479 -10.0654 -9.9643 -9.9464 -9.8341 -9.6701 2.8664 4.2074 4.7433 4.9919 5.2283 6.0124 7.2241 7.9779 8.0309 8.6304 9.1545 9.3068 9.5290 9.6927 22.3080 22.8835 22.9935 23.3386 23.7836 24.4030 25.0256 25.1418 25.3695 25.4295 26.2185 26.6195 26.8044 27.5217 27.8468 28.0267 28.1877 28.5240 29.1584 30.1238 30.4666 30.9408 31.2897 31.5580 32.1129 32.5706 33.0222 33.1516 34.0076 34.1086 34.7754 36.4740 37.7847 38.9421 39.3389 46.5666 47.7881 48.0332 48.1887 48.2252 48.4155 48.4865 48.5584 48.6002 48.6299 48.7152 48.7692 48.8133 48.9097 49.0720 49.2291 49.3679 49.4193 49.6613 50.1739 50.7084 51.4115 53.3742 53.5481 53.8637 54.0335 55.4080 56.1475 67.9390 68.2318 68.5023 69.2141 69.4895 69.8265 70.6854 73.5375 73.8165 74.0776 74.2559 74.8281 75.0402 75.5726 687.3210 688.4048 691.9240 694.2603 694.4558 694.9345 696.6014 -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 -0.911758 0.457153 0.459157 0.461646 -0.898568 0.467726 -0.903145 0.470931 0.468448 0.466630 -0.907954 0.467515 -0.912134 0.458747 0.458282 -0.942241 0.443052 0.448074 -0.942318 0.447719 0.443038 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 8.9118 0.5428 0.5408 0.5384 8.8986 0.5323 8.9031 0.5291 0.5316 0.5334 8.9080 0.5325 8.9121 0.5413 0.5417 8.9422 0.5569 0.5519 8.9423 0.5523 0.5570 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 -0.9118 0.4572 0.4592 0.4616 -0.8986 0.4677 -0.9031 0.4709 0.4684 0.4666 -0.9080 0.4675 -0.9121 0.4587 0.4583 -0.9422 0.4431 0.4481 -0.9423 0.4477 0.4430 1.6273 0.7755 0.8133 0.7716 1.6845 0.8063 1.6806 0.7641 0.7658 0.8100 1.6411 0.8039 1.6235 0.8122 0.7746 1.6006 0.8310 0.8263 1.5905 0.8201 0.8302 1.6273 0.7755 0.8133 0.7716 1.6845 0.8063 1.6806 0.7641 0.7658 0.8100 1.6411 0.8039 1.6235 0.8122 0.7746 1.6006 0.8310 0.8263 1.5905 0.8201 0.8302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7766 0.6750 0.1467 0.1367 0.7714 0.6348 0.7638 0.1112 0.1673 0.7610 0.6202 0.1317 0.1279 0.1857 0.6713 0.6799 0.7762 0.1390 0.6850 0.6812 0.1473 0.7083 0.6924 0 1 0 2 0 17 2 4 3 10 4 5 4 8 4 19 5 10 6 7 6 9 6 11 6 13 9 15 10 11 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007683572 -533.958327517138 0.78865 0.05344 0.84209 0.18170 0.17702 0.35873 -1.88527 -0.31653 -2.20180 2.38447 6.06085 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:-2.5981,1.1893,.5011;-2.77,1.2779,-.4414;-1.7089,1.5816,.6213;1.7271,1.2888,-1.7032;.0263,1.9765,.7699;.3297,1.8212,-.1568;-.0371,-1.2208,-1.5913;-.3682,-1.8093,-2.2766;.2727,2.8829,.9788;-.6442,-1.3186,-.8132;.7719,1.3942,-1.7577;.4335,.4764,-1.8047;2.3543,-1.5158,-.2168;1.5637,-1.4995,-.7908;2.4716,-2.4446,.0039;-1.4737,-1.3536,.6568;-.6975,-1.1389,1.213;-1.9678,-.5092,.6158;.87,-.4815,1.9465;.6747,.425,1.653;1.4586,-.8342,1.2515; 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 395.0715398759 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.313e-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 0.006 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-2.5981,1.1893,.5011;-2.77,1.2779,-.4414;-1.7089,1.5816,.6213;1.7271,1.2888,-1.7032;.0263,1.9765,.7699;.3297,1.8212,-.1568;-.0371,-1.2208,-1.5913;-.3682,-1.8093,-2.2766;.2727,2.8829,.9788;-.6442,-1.3186,-.8132;.7719,1.3942,-1.7577;.4335,.4764,-1.8047;2.3543,-1.5158,-.2168;1.5637,-1.4995,-.7908;2.4716,-2.4446,.0039;-1.4737,-1.3536,.6568;-.6975,-1.1389,1.213;-1.9678,-.5092,.6158;.87,-.4815,1.9465;.6747,.425,1.653;1.4586,-.8342,1.2515; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1529 GEPOL Volume 819.9822 GEPOL Surface-area 660.5418 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01013685 395.07153988 -929.08167673 -1522.86412190 593.78244517 -0.06305929 -1064.67478446 530.66464761 2.00630434 34.999993856495 34.999993856495 69.999987712991 -35.077587435664 -3.126345118907 -38.203932554571 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 -530.3067 -530.2870 -530.1821 -530.0537 -530.0485 -529.8390 -529.7568 -30.5591 -30.2925 -30.1339 -30.0066 -29.7821 -29.7223 -29.3872 -16.2927 -16.1633 -15.8975 -15.8155 -15.7749 -15.5906 -15.5731 -13.1458 -12.9807 -12.5230 -12.2968 -12.1338 -11.9238 -11.4875 -10.2055 -10.1471 -10.0620 -9.9654 -9.9480 -9.8352 -9.6675 2.8674 4.2074 4.7449 4.9890 5.2287 6.0121 7.2227 7.9781 8.0314 8.6287 9.1540 9.3073 9.5310 9.6906 22.3081 22.8836 22.9934 23.3438 23.7819 24.4028 25.0278 25.1440 25.3689 25.4270 26.2188 26.6220 26.8045 27.5220 27.8482 28.0258 28.1816 28.5231 29.1576 30.1266 30.4664 30.9402 31.2891 31.5548 32.1141 32.5662 33.0165 33.1483 34.0066 34.1042 34.7749 36.4725 37.7802 38.9346 39.3316 46.5694 47.7863 48.0346 48.1879 48.2256 48.4150 48.4868 48.5569 48.6014 48.6283 48.7154 48.7689 48.8120 48.9105 49.0723 49.2285 49.3670 49.4171 49.6596 50.1763 50.7093 51.4114 53.3745 53.5473 53.8647 54.0329 55.4079 56.1418 67.9530 68.2260 68.4934 69.2128 69.4860 69.8249 70.6867 73.5400 73.8137 74.0712 74.2562 74.8274 75.0376 75.5764 687.3205 688.4048 691.9181 694.2598 694.4554 694.9363 696.5959 -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 -0.911777 0.457169 0.459153 0.461583 -0.898591 0.467722 -0.903132 0.470947 0.468440 0.466676 -0.907937 0.467511 -0.912116 0.458727 0.458312 -0.942260 0.443093 0.448082 -0.942327 0.447694 0.443030 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 8.9118 0.5428 0.5408 0.5384 8.8986 0.5323 8.9031 0.5291 0.5316 0.5333 8.9079 0.5325 8.9121 0.5413 0.5417 8.9423 0.5569 0.5519 8.9423 0.5523 0.5570 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 -0.9118 0.4572 0.4592 0.4616 -0.8986 0.4677 -0.9031 0.4709 0.4684 0.4667 -0.9079 0.4675 -0.9121 0.4587 0.4583 -0.9423 0.4431 0.4481 -0.9423 0.4477 0.4430 1.6273 0.7755 0.8133 0.7717 1.6845 0.8063 1.6807 0.7641 0.7658 0.8100 1.6411 0.8039 1.6236 0.8122 0.7746 1.6005 0.8310 0.8263 1.5904 0.8201 0.8302 1.6273 0.7755 0.8133 0.7717 1.6845 0.8063 1.6807 0.7641 0.7658 0.8100 1.6411 0.8039 1.6236 0.8122 0.7746 1.6005 0.8310 0.8263 1.5904 0.8201 0.8302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7766 0.6750 0.1467 0.1366 0.7715 0.6348 0.7639 0.1112 0.1673 0.7610 0.6202 0.1318 0.1279 0.1856 0.6713 0.6799 0.7762 0.1391 0.6850 0.6812 0.1473 0.7084 0.6924 0 1 0 2 0 17 2 4 3 10 4 5 4 8 4 19 5 10 6 7 6 9 6 11 6 13 9 15 10 11 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007681118 -533.958330370207 0.78900 0.05326 0.84226 0.18542 0.17674 0.36216 -1.88641 -0.31682 -2.20323 2.38637 6.06568 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:-2.5981,1.1893,.5011;-2.77,1.2779,-.4414;-1.7089,1.5816,.6213;1.7271,1.2888,-1.7032;.0263,1.9765,.7699;.3297,1.8212,-.1568;-.0371,-1.2208,-1.5913;-.3682,-1.8093,-2.2766;.2727,2.8829,.9788;-.6442,-1.3186,-.8132;.7719,1.3942,-1.7577;.4335,.4764,-1.8047;2.3543,-1.5158,-.2168;1.5637,-1.4995,-.7908;2.4716,-2.4446,.0039;-1.4737,-1.3536,.6568;-.6975,-1.1389,1.213;-1.9678,-.5092,.6158;.87,-.4815,1.9465;.6747,.425,1.653;1.4586,-.8342,1.2515; 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 395.0715398759 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.313e-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 0.013 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-2.5981,1.1893,.5011;-2.77,1.2779,-.4414;-1.7089,1.5816,.6213;1.7271,1.2888,-1.7032;.0263,1.9765,.7699;.3297,1.8212,-.1568;-.0371,-1.2208,-1.5913;-.3682,-1.8093,-2.2766;.2727,2.8829,.9788;-.6442,-1.3186,-.8132;.7719,1.3942,-1.7577;.4335,.4764,-1.8047;2.3543,-1.5158,-.2168;1.5637,-1.4995,-.7908;2.4716,-2.4446,.0039;-1.4737,-1.3536,.6568;-.6975,-1.1389,1.213;-1.9678,-.5092,.6158;.87,-.4815,1.9465;.6747,.425,1.653;1.4586,-.8342,1.2515; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1529 GEPOL Volume 819.9822 GEPOL Surface-area 660.5418 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01013724 395.07153988 -929.08167712 -1522.86394978 593.78227266 -0.06306435 -1064.67474670 530.66460946 2.00630441 34.999993853521 34.999993853521 69.999987707041 -35.077592240436 -3.126345405084 -38.203937645519 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 -530.3026 -530.2855 -530.1947 -530.0489 -530.0456 -529.8351 -529.7613 -30.5594 -30.2916 -30.1352 -30.0056 -29.7820 -29.7228 -29.3869 -16.2924 -16.1630 -15.8996 -15.8149 -15.7739 -15.5909 -15.5728 -13.1468 -12.9804 -12.5221 -12.2967 -12.1335 -11.9244 -11.4880 -10.2044 -10.1476 -10.0645 -9.9643 -9.9470 -9.8345 -9.6682 2.8673 4.2076 4.7449 4.9887 5.2287 6.0122 7.2229 7.9779 8.0313 8.6291 9.1540 9.3074 9.5301 9.6911 22.3079 22.8837 22.9935 23.3434 23.7820 24.4030 25.0272 25.1437 25.3690 25.4271 26.2193 26.6213 26.8041 27.5221 27.8484 28.0260 28.1810 28.5233 29.1573 30.1274 30.4665 30.9406 31.2895 31.5541 32.1139 32.5661 33.0167 33.1487 34.0065 34.1041 34.7755 36.4719 37.7799 38.9351 39.3318 46.5696 47.7861 48.0334 48.1883 48.2259 48.4152 48.4867 48.5577 48.6009 48.6285 48.7151 48.7687 48.8123 48.9100 49.0718 49.2281 49.3677 49.4178 49.6592 50.1764 50.7085 51.4117 53.3740 53.5474 53.8651 54.0335 55.4079 56.1420 67.9509 68.2266 68.4940 69.2126 69.4863 69.8252 70.6870 73.5397 73.8137 74.0720 74.2557 74.8275 75.0380 75.5757 687.3225 688.4023 691.9194 694.2604 694.4545 694.9341 696.5976 -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 -0.911763 0.457161 0.459138 0.461621 -0.898566 0.467713 -0.903097 0.470941 0.468430 0.466671 -0.908008 0.467514 -0.912091 0.458722 0.458299 -0.942236 0.443106 0.448066 -0.942368 0.447695 0.443053 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 8.9118 0.5428 0.5409 0.5384 8.8986 0.5323 8.9031 0.5291 0.5316 0.5333 8.9080 0.5325 8.9121 0.5413 0.5417 8.9422 0.5569 0.5519 8.9424 0.5523 0.5569 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 -0.9118 0.4572 0.4591 0.4616 -0.8986 0.4677 -0.9031 0.4709 0.4684 0.4667 -0.9080 0.4675 -0.9121 0.4587 0.4583 -0.9422 0.4431 0.4481 -0.9424 0.4477 0.4431 1.6273 0.7755 0.8134 0.7716 1.6845 0.8063 1.6807 0.7641 0.7658 0.8100 1.6410 0.8039 1.6236 0.8122 0.7746 1.6006 0.8310 0.8263 1.5904 0.8201 0.8302 1.6273 0.7755 0.8134 0.7716 1.6845 0.8063 1.6807 0.7641 0.7658 0.8100 1.6410 0.8039 1.6236 0.8122 0.7746 1.6006 0.8310 0.8263 1.5904 0.8201 0.8302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7766 0.6750 0.1467 0.1367 0.7715 0.6349 0.7639 0.1112 0.1673 0.7610 0.6202 0.1319 0.1279 0.1856 0.6712 0.6799 0.7762 0.1391 0.6850 0.6813 0.1472 0.7084 0.6924 0 1 0 2 0 17 2 4 3 10 4 5 4 8 4 19 5 10 6 7 6 9 6 11 6 13 9 15 10 11 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007681118 -533.958330758083 0.78900 0.05335 0.84235 0.18542 0.17645 0.36187 -1.88641 -0.31681 -2.20322 2.38636 6.06563