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:-.6567,.8496,-1.5834;-.6517,1.5856,-.9154;-1.2479,1.1338,-2.2817;3.2901,-1.2383,.4115;.4116,-2.4291,1.1398;.3366,-3.3751,1.0101;-1.7012,-.8749,.395;-1.3279,-.42,-.3758;1.2283,-2.1527,.6738;-.9884,-1.4522,.7307;2.656,-1.6623,-.1686;2.4172,-.9924,-.8441;1.9456,.1859,-2.0123;1.9694,-.1768,-2.8991;1.0141,.4284,-1.8372;-1.9601,1.1921,2.0271;-2.8957,1.3012,2.2003;-1.8768,.3538,1.5017;-.7083,2.7287,.2659;.1513,2.9192,.6449;-1.2099,2.2456,.9689; 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 371.8055893399 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 3.011e-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 0.020 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:-.6567,.8496,-1.5834;-.6517,1.5856,-.9154;-1.2479,1.1338,-2.2817;3.2901,-1.2383,.4115;.4116,-2.4291,1.1398;.3366,-3.3751,1.0101;-1.7012,-.8749,.395;-1.3279,-.42,-.3758;1.2283,-2.1527,.6738;-.9884,-1.4522,.7307;2.656,-1.6623,-.1686;2.4172,-.9924,-.8441;1.9456,.1859,-2.0123;1.9694,-.1768,-2.8991;1.0141,.4284,-1.8372;-1.9601,1.1921,2.0271;-2.8957,1.3012,2.2003;-1.8768,.3538,1.5017;-.7083,2.7287,.2659;.1513,2.9192,.6449;-1.2099,2.2456,.9689; 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 1551 GEPOL Volume 817.4302 GEPOL Surface-area 673.6861 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00303252 371.80558934 -905.80862186 -1477.31354754 571.50492568 -0.05622005 -1064.77182554 530.76879302 2.00609350 35.000004606049 35.000004606049 70.000009212098 -35.098515342520 -3.128440914110 -38.226956256630 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 -530.2249 -530.0354 -530.0186 -529.9566 -529.9141 -529.8885 -529.7642 -30.5072 -30.2358 -30.1246 -29.9030 -29.8326 -29.5908 -29.3910 -16.3020 -16.1161 -15.9400 -15.8966 -15.8836 -15.7808 -15.6874 -13.3569 -13.0400 -12.5097 -12.2783 -11.7765 -11.6288 -11.1693 -10.1892 -9.9974 -9.9533 -9.9397 -9.9157 -9.9011 -9.6858 3.3073 4.1718 4.5148 4.9946 5.2573 5.5278 6.6361 8.0532 8.4101 8.8319 9.4230 9.5348 10.2035 10.3152 22.5024 22.8004 23.3245 23.7230 23.9226 24.1395 24.3223 24.9593 25.4798 25.5723 25.7535 25.9826 26.6900 27.0062 27.3087 27.5553 28.2882 28.4303 28.9673 29.0817 30.4742 31.4870 31.9215 32.1143 32.2787 32.5241 32.9104 33.2623 33.7168 33.9452 34.0927 34.8146 36.0833 37.5666 39.1912 46.7449 47.1211 48.1427 48.3106 48.3971 48.4970 48.5626 48.5724 48.6620 48.6774 48.7225 48.7978 48.8109 48.8368 48.9570 49.0769 49.2669 49.4340 49.4604 49.6800 50.8331 52.5216 53.3534 53.3943 53.7440 53.9457 54.3769 55.2551 68.3626 69.0643 69.1447 69.4059 69.5969 70.2946 70.7623 74.7181 74.9748 75.4643 75.6355 76.0199 76.1515 76.3970 687.1980 688.4140 692.7960 693.7607 695.2631 695.3399 696.6922 -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 -0.904714 0.473402 0.467679 0.458436 -0.923813 0.457116 -0.949295 0.449526 0.460380 0.458643 -0.921223 0.462741 -0.917808 0.459994 0.467264 -0.925230 0.457874 0.462364 -0.918408 0.460786 0.464285 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 8.9047 0.5266 0.5323 0.5416 8.9238 0.5429 8.9493 0.5505 0.5396 0.5414 8.9212 0.5373 8.9178 0.5400 0.5327 8.9252 0.5421 0.5376 8.9184 0.5392 0.5357 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 -0.9047 0.4734 0.4677 0.4584 -0.9238 0.4571 -0.9493 0.4495 0.4604 0.4586 -0.9212 0.4627 -0.9178 0.4600 0.4673 -0.9252 0.4579 0.4624 -0.9184 0.4608 0.4643 1.6791 0.8005 0.7663 0.7741 1.6091 0.7753 1.5929 0.8200 0.8161 0.8173 1.6166 0.8131 1.6230 0.7730 0.8062 1.6139 0.7753 0.8139 1.6264 0.7721 0.8121 1.6791 0.8005 0.7663 0.7741 1.6091 0.7753 1.5929 0.8200 0.8161 0.8173 1.6166 0.8131 1.6230 0.7730 0.8062 1.6139 0.7753 0.8139 1.6264 0.7721 0.8121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6146 0.7644 0.1204 0.1404 0.1819 0.7748 0.7757 0.6577 0.1471 0.6978 0.6704 0.1784 0.1575 0.6553 0.1577 0.7733 0.6636 0.7749 0.6342 0.1721 0.7727 0.6388 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006464500 -533.954222392054 0.19542 0.07116 0.26659 0.15006 0.14272 0.29278 -0.94791 -0.16757 -1.11548 1.18367 3.00866 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:-.6487,.8436,-1.5574;-.6578,1.6027,-.915;-1.2215,1.1108,-2.284;3.2705,-1.2413,.4135;.4332,-2.4239,1.1827;.3263,-3.3623,.9959;-1.7089,-.9038,.4015;-1.3765,-.4053,-.3676;1.2326,-2.1463,.6816;-.9583,-1.4673,.6886;2.6545,-1.6743,-.1842;2.4079,-.9911,-.8472;1.9537,.1948,-2.014;1.9865,-.19,-2.894;1.0161,.4427,-1.8727;-1.9458,1.1704,2.0553;-2.8864,1.3275,2.1904;-1.8982,.3581,1.4845;-.7294,2.7505,.2783;.1509,2.9114,.6329;-1.2054,2.2433,.9832; 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 370.7773617646 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 3.106e-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:-.6487,.8436,-1.5574;-.6578,1.6027,-.915;-1.2215,1.1108,-2.284;3.2705,-1.2413,.4135;.4332,-2.4239,1.1827;.3263,-3.3623,.9959;-1.7089,-.9038,.4015;-1.3765,-.4053,-.3676;1.2326,-2.1463,.6816;-.9583,-1.4673,.6886;2.6545,-1.6743,-.1842;2.4079,-.9911,-.8472;1.9537,.1948,-2.014;1.9865,-.19,-2.894;1.0161,.4427,-1.8727;-1.9458,1.1704,2.0553;-2.8864,1.3275,2.1904;-1.8982,.3581,1.4845;-.7294,2.7505,.2783;.1509,2.9114,.6329;-1.2054,2.2433,.9832; 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 1554 GEPOL Volume 819.6035 GEPOL Surface-area 674.9947 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00474973 370.77736176 -904.78211150 -1475.21206639 570.42995490 -0.05867333 -1064.69205349 530.68730376 2.00625123 35.000007375074 35.000007375074 70.000014750148 -35.085975421263 -3.127108287579 -38.213083708841 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 -530.2798 -530.0653 -530.0335 -529.9789 -529.9543 -529.9341 -529.7665 -30.4872 -30.2178 -30.0976 -29.8820 -29.8083 -29.5749 -29.3566 -16.2159 -16.0280 -15.8754 -15.8475 -15.8158 -15.7415 -15.6121 -13.3104 -13.0265 -12.5242 -12.2720 -11.8570 -11.6931 -11.2529 -10.1879 -9.9981 -9.9491 -9.9377 -9.9004 -9.8821 -9.7064 3.2736 4.1291 4.4760 4.9537 5.2173 5.4956 6.5895 8.0082 8.3092 8.7637 9.3599 9.4732 10.1032 10.2585 22.4361 22.8523 23.4096 23.6576 23.8651 24.1461 24.3378 24.9659 25.5306 25.5388 25.7471 26.0062 26.7784 27.0432 27.3469 27.6056 28.3186 28.4285 28.9667 29.0294 30.5038 31.4493 31.8047 31.9904 32.1323 32.4023 32.7939 33.1391 33.6892 33.9088 33.9993 34.7568 36.0487 37.6390 39.3511 46.7486 47.1293 48.1430 48.2928 48.3890 48.4590 48.5539 48.5699 48.6691 48.6854 48.7051 48.7368 48.8047 48.8682 48.9593 49.0737 49.2788 49.3512 49.4469 49.6095 50.7789 52.3293 53.3178 53.4019 53.7294 53.8545 54.2883 55.3142 68.2616 68.9235 68.9977 69.2171 69.4197 70.1430 70.7297 74.6095 74.8366 75.1403 75.3534 75.6523 75.9400 76.1052 687.1080 688.3473 692.7128 693.7545 695.2646 695.4039 696.6977 -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 -0.901221 0.472764 0.468073 0.458201 -0.921299 0.456815 -0.949943 0.449625 0.460026 0.455702 -0.920412 0.462169 -0.917068 0.459542 0.466373 -0.923595 0.457479 0.460413 -0.916881 0.460608 0.462629 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 8.9012 0.5272 0.5319 0.5418 8.9213 0.5432 8.9499 0.5504 0.5400 0.5443 8.9204 0.5378 8.9171 0.5405 0.5336 8.9236 0.5425 0.5396 8.9169 0.5394 0.5374 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 -0.9012 0.4728 0.4681 0.4582 -0.9213 0.4568 -0.9499 0.4496 0.4600 0.4557 -0.9204 0.4622 -0.9171 0.4595 0.4664 -0.9236 0.4575 0.4604 -0.9169 0.4606 0.4626 1.6856 0.8010 0.7657 0.7741 1.6138 0.7754 1.5913 0.8196 0.8160 0.8200 1.6182 0.8136 1.6241 0.7732 0.8067 1.6159 0.7754 0.8160 1.6283 0.7721 0.8137 1.6856 0.8010 0.7657 0.7741 1.6138 0.7754 1.5913 0.8196 0.8160 0.8200 1.6182 0.8136 1.6241 0.7732 0.8067 1.6159 0.7754 0.8160 1.6283 0.7721 0.8137 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6169 0.7641 0.1221 0.1425 0.1807 0.7751 0.7764 0.6571 0.1512 0.6962 0.6696 0.1790 0.1585 0.6550 0.1587 0.7740 0.6630 0.7758 0.6359 0.1713 0.7730 0.6415 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006448261 -533.955986579625 0.14116 0.08076 0.22192 0.23156 0.15135 0.38291 -1.19335 -0.17359 -1.36694 1.43680 3.65205 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:-.6392,.8344,-1.5289;-.6635,1.61,-.9064;-1.1861,1.0899,-2.2829;3.238,-1.2425,.4124;.4477,-2.4109,1.2174;.302,-3.3369,.9712;-1.7138,-.9278,.4011;-1.3991,-.4,-.359;1.2361,-2.1399,.6909;-.9359,-1.4691,.6702;2.6442,-1.6841,-.2049;2.3955,-.989,-.8576;1.9643,.2126,-2.0192;1.9984,-.2055,-2.8868;1.0182,.4447,-1.8939;-1.9338,1.1504,2.0749;-2.8809,1.3386,2.1509;-1.8837,.3426,1.5026;-.7547,2.7777,.2884;.1452,2.9056,.6159;-1.2036,2.2492,.9959; 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 370.2154411783 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 3.202e-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:-.6392,.8344,-1.5289;-.6635,1.61,-.9064;-1.1861,1.0899,-2.2829;3.238,-1.2425,.4124;.4477,-2.4109,1.2174;.302,-3.3369,.9712;-1.7138,-.9278,.4011;-1.3991,-.4,-.359;1.2361,-2.1399,.6909;-.9359,-1.4691,.6702;2.6442,-1.6841,-.2049;2.3955,-.989,-.8576;1.9643,.2126,-2.0192;1.9984,-.2055,-2.8868;1.0182,.4447,-1.8939;-1.9338,1.1504,2.0749;-2.8809,1.3386,2.1509;-1.8837,.3426,1.5026;-.7547,2.7777,.2884;.1452,2.9056,.6159;-1.2036,2.2492,.9959; 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 1552 GEPOL Volume 820.8131 GEPOL Surface-area 676.0592 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00530343 370.21544118 -904.22074461 -1474.00049293 569.77974831 -0.06095930 -1064.63134737 530.62604394 2.00636844 35.000004057410 35.000004057410 70.000008114819 -35.076058679566 -3.126037543563 -38.202096223129 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 -530.3238 -530.0950 -530.0528 -529.9985 -529.9856 -529.9707 -529.7517 -30.4795 -30.2081 -30.0815 -29.8726 -29.7932 -29.5634 -29.3293 -16.1464 -15.9383 -15.8424 -15.7928 -15.7268 -15.6868 -15.5663 -13.2735 -13.0163 -12.5491 -12.2716 -11.9415 -11.7600 -11.3369 -10.1916 -10.0058 -9.9509 -9.9286 -9.8918 -9.8725 -9.6936 3.2400 4.0911 4.4360 4.9223 5.1828 5.4735 6.5670 7.9557 8.2143 8.6918 9.3032 9.4084 10.0061 10.1862 22.3749 22.8381 23.4288 23.5765 23.8261 24.1567 24.3475 24.9819 25.5204 25.5593 25.7798 26.0501 26.8002 27.1033 27.3824 27.6626 28.3638 28.4742 28.9726 29.0725 30.5302 31.3599 31.7775 31.8612 31.9891 32.2908 32.7048 33.0489 33.6776 33.8931 33.9413 34.7312 36.1187 37.7975 39.4542 46.7680 47.1597 48.1327 48.2580 48.3739 48.3895 48.4972 48.5485 48.6299 48.6998 48.7117 48.7322 48.8333 48.8959 48.9849 49.0986 49.3009 49.3300 49.4471 49.5928 50.6513 52.0784 53.2523 53.4060 53.6178 53.8403 54.2502 55.3104 68.1589 68.7246 68.8703 68.9714 69.1247 69.9105 70.7304 74.2953 74.6044 74.8686 75.0827 75.4737 75.7079 75.8482 687.0457 688.2887 692.6031 693.7252 695.2700 695.3952 696.6474 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 -0.898431 0.471668 0.468646 0.457991 -0.919314 0.456131 -0.950871 0.449434 0.459472 0.453329 -0.919366 0.461305 -0.915983 0.459133 0.465837 -0.921121 0.457282 0.458633 -0.915108 0.460243 0.461090 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 8.8984 0.5283 0.5314 0.5420 8.9193 0.5439 8.9509 0.5506 0.5405 0.5467 8.9194 0.5387 8.9160 0.5409 0.5342 8.9211 0.5427 0.5414 8.9151 0.5398 0.5389 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8984 0.4717 0.4686 0.4580 -0.9193 0.4561 -0.9509 0.4494 0.4595 0.4533 -0.9194 0.4613 -0.9160 0.4591 0.4658 -0.9211 0.4573 0.4586 -0.9151 0.4602 0.4611 1.6903 0.8022 0.7650 0.7741 1.6173 0.7758 1.5897 0.8198 0.8161 0.8217 1.6199 0.8144 1.6261 0.7733 0.8067 1.6187 0.7753 0.8185 1.6306 0.7722 0.8149 1.6903 0.8022 0.7650 0.7741 1.6173 0.7758 1.5897 0.8198 0.8161 0.8217 1.6199 0.8144 1.6261 0.7733 0.8067 1.6187 0.7753 0.8185 1.6306 0.7722 0.8149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6199 0.7636 0.1229 0.1433 0.1792 0.7754 0.7773 0.6568 0.1534 0.6957 0.6695 0.1778 0.1595 0.6548 0.1600 0.7745 0.6629 0.7764 0.6399 0.1695 0.7736 0.6450 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006454554 -533.956480410267 0.12591 0.08668 0.21258 0.24389 0.16534 0.40923 -1.36034 -0.17953 -1.53987 1.60744 4.08579 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:-.6304,.8297,-1.5189;-.6605,1.6063,-.9002;-1.1701,1.082,-2.2774;3.2213,-1.2434,.4091;.4417,-2.4019,1.2117;.3026,-3.3252,.9832;-1.717,-.9347,.3921;-1.3906,-.4052,-.3589;1.2346,-2.1363,.6912;-.9425,-1.472,.6701;2.6348,-1.6867,-.2131;2.3899,-.9904,-.8659;1.9722,.2191,-2.024;1.9968,-.2123,-2.8852;1.0271,.4525,-1.8941;-1.9275,1.144,2.0784;-2.8702,1.3362,2.1489;-1.879,.3366,1.5073;-.7641,2.7877,.2898;.136,2.9088,.6138;-1.2096,2.2553,.9945; 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 370.4788379378 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 3.212e-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 0.011 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:-.6304,.8297,-1.5189;-.6605,1.6063,-.9002;-1.1701,1.082,-2.2774;3.2213,-1.2434,.4091;.4417,-2.4019,1.2117;.3026,-3.3252,.9832;-1.717,-.9347,.3921;-1.3906,-.4052,-.3589;1.2346,-2.1363,.6912;-.9425,-1.472,.6701;2.6348,-1.6867,-.2131;2.3899,-.9904,-.8659;1.9722,.2191,-2.024;1.9968,-.2123,-2.8852;1.0271,.4525,-1.8941;-1.9275,1.144,2.0784;-2.8702,1.3362,2.1489;-1.879,.3366,1.5073;-.7641,2.7877,.2898;.136,2.9088,.6138;-1.2096,2.2553,.9945; 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 1549 GEPOL Volume 820.1513 GEPOL Surface-area 675.2991 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00552135 370.47883794 -904.48435929 -1474.46500281 569.98064353 -0.06105479 -1064.66779884 530.66227749 2.00630013 35.000003595981 35.000003595981 70.000007191962 -35.081280782590 -3.126441731445 -38.207722514034 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 -530.3273 -530.0880 -530.0559 -530.0013 -529.9730 -529.9213 -529.7169 -30.4987 -30.2249 -30.1071 -29.8984 -29.8104 -29.5820 -29.3510 -16.1544 -15.9365 -15.8537 -15.7965 -15.7528 -15.7105 -15.5874 -13.2742 -13.0242 -12.5637 -12.2779 -11.9493 -11.7825 -11.3473 -10.1960 -10.0128 -9.9536 -9.9281 -9.8959 -9.8760 -9.6833 3.2518 4.1093 4.4650 4.9513 5.2047 5.4981 6.6220 7.9635 8.2267 8.7116 9.3073 9.4377 9.9997 10.2203 22.3739 22.8323 23.4059 23.5798 23.8288 24.1720 24.3556 25.0006 25.5491 25.5790 25.8323 26.0522 26.8287 27.1084 27.3998 27.6914 28.3823 28.5168 29.0188 29.1144 30.5640 31.3867 31.8248 31.8411 31.9896 32.3148 32.7094 33.0735 33.7030 33.9024 33.9612 34.7739 36.1914 37.8642 39.5197 46.7990 47.1806 48.1100 48.2374 48.3527 48.3764 48.4839 48.5312 48.6145 48.6873 48.7016 48.7217 48.8224 48.8962 48.9738 49.1032 49.3024 49.3271 49.4512 49.5892 50.6152 52.0503 53.2480 53.4304 53.5903 53.8735 54.2614 55.3332 68.2264 68.7498 68.9603 69.0306 69.1799 69.9020 70.9485 74.2930 74.5987 74.9876 75.1682 75.5606 75.7900 75.8215 687.0795 688.3263 692.6032 693.7656 695.3198 695.4069 696.6586 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 -0.897573 0.471374 0.468903 0.458025 -0.919414 0.456040 -0.951960 0.449246 0.459504 0.453503 -0.919188 0.461125 -0.915676 0.459092 0.465895 -0.920363 0.457299 0.457877 -0.914538 0.460119 0.460709 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 8.8976 0.5286 0.5311 0.5420 8.9194 0.5440 8.9520 0.5508 0.5405 0.5465 8.9192 0.5389 8.9157 0.5409 0.5341 8.9204 0.5427 0.5421 8.9145 0.5399 0.5393 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8976 0.4714 0.4689 0.4580 -0.9194 0.4560 -0.9520 0.4492 0.4595 0.4535 -0.9192 0.4611 -0.9157 0.4591 0.4659 -0.9204 0.4573 0.4579 -0.9145 0.4601 0.4607 1.6916 0.8027 0.7647 0.7739 1.6172 0.7757 1.5884 0.8201 0.8163 0.8218 1.6204 0.8147 1.6269 0.7733 0.8066 1.6195 0.7751 0.8195 1.6313 0.7722 0.8154 1.6916 0.8027 0.7647 0.7739 1.6172 0.7757 1.5884 0.8201 0.8163 0.8218 1.6204 0.8147 1.6269 0.7733 0.8066 1.6195 0.7751 0.8195 1.6313 0.7722 0.8154 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6214 0.7634 0.1231 0.1432 0.1784 0.7754 0.7773 0.6564 0.1538 0.6959 0.6694 0.1767 0.1602 0.6546 0.1606 0.7746 0.6629 0.7764 0.6421 0.1683 0.7738 0.6469 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006464769 -533.956716781638 0.13860 0.09031 0.22891 0.23185 0.16793 0.39978 -1.32824 -0.18353 -1.51177 1.58040 4.01706 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:-.6159,.823,-1.5082;-.6579,1.5998,-.8939;-1.1498,1.0675,-2.2706;3.2035,-1.2442,.4024;.4424,-2.3926,1.2235;.2852,-3.3079,.9676;-1.7165,-.9462,.3838;-1.3794,-.4157,-.3596;1.2293,-2.1256,.6943;-.9423,-1.4725,.6781;2.6195,-1.6863,-.2204;2.3828,-.9907,-.8764;1.9839,.2249,-2.0325;1.9897,-.2203,-2.8861;1.0425,.4606,-1.8854;-1.9207,1.1347,2.0842;-2.8586,1.3358,2.1432;-1.8747,.3283,1.5138;-.7769,2.7973,.2912;.1225,2.9204,.6076;-1.2131,2.26,.9955; 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 370.6661004226 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 3.214e-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:-.6159,.823,-1.5082;-.6579,1.5998,-.8939;-1.1498,1.0675,-2.2706;3.2035,-1.2442,.4024;.4424,-2.3926,1.2235;.2852,-3.3079,.9676;-1.7165,-.9462,.3838;-1.3794,-.4157,-.3596;1.2293,-2.1256,.6943;-.9423,-1.4725,.6781;2.6195,-1.6863,-.2204;2.3828,-.9907,-.8764;1.9839,.2249,-2.0325;1.9897,-.2203,-2.8861;1.0425,.4606,-1.8854;-1.9207,1.1347,2.0842;-2.8586,1.3358,2.1432;-1.8747,.3283,1.5138;-.7769,2.7973,.2912;.1225,2.9204,.6076;-1.2131,2.26,.9955; 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 1545 GEPOL Volume 819.2552 GEPOL Surface-area 674.5585 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00562943 370.66610042 -904.67172985 -1474.76591957 570.09418972 -0.06152316 -1064.70175794 530.69612851 2.00623615 35.000001421083 35.000001421083 70.000002842166 -35.085404845439 -3.126668927646 -38.212073773086 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 -530.3313 -530.0783 -530.0536 -529.9944 -529.9716 -529.9501 -529.6960 -30.5245 -30.2433 -30.1265 -29.9207 -29.8298 -29.5958 -29.3662 -16.1732 -15.9424 -15.8666 -15.8145 -15.7485 -15.7187 -15.5933 -13.2682 -13.0308 -12.5781 -12.2807 -11.9763 -11.8040 -11.3747 -10.2047 -10.0225 -9.9572 -9.9301 -9.9047 -9.8724 -9.6767 3.2578 4.1199 4.4695 4.9701 5.2305 5.5178 6.6457 7.9717 8.2301 8.7205 9.2973 9.4534 9.9904 10.2405 22.3843 22.8240 23.3958 23.5566 23.8366 24.1854 24.3661 25.0193 25.5628 25.6058 25.8670 26.0553 26.8406 27.1430 27.4095 27.7171 28.3786 28.5515 29.0502 29.1743 30.5752 31.4144 31.7900 31.8554 31.9950 32.3166 32.6857 33.1106 33.7266 33.9009 33.9953 34.7742 36.2773 37.9470 39.5978 46.8383 47.2066 48.0878 48.2169 48.3271 48.3540 48.4605 48.5107 48.6014 48.6755 48.6902 48.7114 48.8181 48.8946 48.9725 49.1147 49.3020 49.3313 49.4558 49.5838 50.5679 51.9708 53.2337 53.4454 53.5425 53.9143 54.2700 55.3663 68.2406 68.7890 68.9830 69.0105 69.1531 69.9186 71.0540 74.3715 74.5913 75.0283 75.1941 75.5835 75.7904 75.8379 687.1069 688.3486 692.5921 693.7850 695.3570 695.4213 696.6400 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 -0.896705 0.471075 0.469245 0.458054 -0.919897 0.456138 -0.952864 0.448986 0.459793 0.453216 -0.919000 0.461013 -0.915435 0.459079 0.466145 -0.919585 0.457465 0.457038 -0.914069 0.460045 0.460263 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 8.8967 0.5289 0.5308 0.5419 8.9199 0.5439 8.9529 0.5510 0.5402 0.5468 8.9190 0.5390 8.9154 0.5409 0.5339 8.9196 0.5425 0.5430 8.9141 0.5400 0.5397 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 -0.8967 0.4711 0.4692 0.4581 -0.9199 0.4561 -0.9529 0.4490 0.4598 0.4532 -0.9190 0.4610 -0.9154 0.4591 0.4661 -0.9196 0.4575 0.4570 -0.9141 0.4600 0.4603 1.6929 0.8034 0.7643 0.7738 1.6172 0.7755 1.5870 0.8205 0.8161 0.8222 1.6209 0.8151 1.6278 0.7732 0.8064 1.6202 0.7748 0.8206 1.6316 0.7722 0.8158 1.6929 0.8034 0.7643 0.7738 1.6172 0.7755 1.5870 0.8205 0.8161 0.8222 1.6209 0.8151 1.6278 0.7732 0.8064 1.6202 0.7748 0.8206 1.6316 0.7722 0.8158 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6234 0.7631 0.1229 0.1432 0.1770 0.7753 0.7772 0.6554 0.1547 0.6966 0.6692 0.1750 0.1611 0.6541 0.1616 0.7746 0.6628 0.7763 0.6450 0.1667 0.7739 0.6492 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006478602 -533.956851379657 0.12308 0.09479 0.21787 0.23777 0.17579 0.41356 -1.34241 -0.18981 -1.53222 1.60194 4.07180 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:-.6052,.8207,-1.5005;-.661,1.6005,-.892;-1.1334,1.055,-2.2703;3.1928,-1.2443,.4006;.4418,-2.3873,1.2248;.2781,-3.2989,.9683;-1.719,-.9538,.3802;-1.3793,-.4198,-.3603;1.2255,-2.1212,.69;-.9432,-1.4751,.6811;2.6106,-1.6834,-.2257;2.3796,-.9857,-.8816;1.992,.2286,-2.0403;1.9835,-.226,-2.8885;1.0526,.4625,-1.8768;-1.9166,1.1253,2.0935;-2.8549,1.3412,2.1314;-1.8716,.322,1.5197;-.7863,2.8026,.296;.1177,2.9292,.5993;-1.2082,2.2581,1.0035; 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 370.6541075207 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 3.219e-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 0.017 sec Total time needed 0.023 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:-.6052,.8207,-1.5005;-.661,1.6005,-.892;-1.1334,1.055,-2.2703;3.1928,-1.2443,.4006;.4418,-2.3873,1.2248;.2781,-3.2989,.9683;-1.719,-.9538,.3802;-1.3793,-.4198,-.3603;1.2255,-2.1212,.69;-.9432,-1.4751,.6811;2.6106,-1.6834,-.2257;2.3796,-.9857,-.8816;1.992,.2286,-2.0403;1.9835,-.226,-2.8885;1.0526,.4625,-1.8768;-1.9166,1.1253,2.0935;-2.8549,1.3412,2.1314;-1.8716,.322,1.5197;-.7863,2.8026,.296;.1177,2.9292,.5993;-1.2082,2.2581,1.0035; 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 1544 GEPOL Volume 818.8477 GEPOL Surface-area 674.3135 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00568491 370.65410752 -904.65979243 -1474.72047797 570.06068555 -0.06199910 -1064.70511940 530.69943450 2.00622999 35.000002022179 35.000002022179 70.000004044358 -35.085279917061 -3.126597304542 -38.211877221603 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 -530.3514 -530.0935 -530.0569 -530.0004 -529.9997 -529.9365 -529.6945 -30.5284 -30.2490 -30.1305 -29.9258 -29.8281 -29.6001 -29.3598 -16.1701 -15.9359 -15.8714 -15.8210 -15.7496 -15.7213 -15.5896 -13.2578 -13.0314 -12.5813 -12.2817 -11.9814 -11.8208 -11.3861 -10.2118 -10.0279 -9.9600 -9.9313 -9.9100 -9.8679 -9.6700 3.2503 4.1172 4.4679 4.9708 5.2192 5.5267 6.6459 7.9669 8.2170 8.7054 9.2828 9.4473 9.9732 10.2466 22.3929 22.8226 23.3897 23.5600 23.8386 24.1923 24.3725 25.0204 25.5542 25.6056 25.8768 26.0629 26.8520 27.1432 27.3974 27.7258 28.3625 28.5519 29.0304 29.1881 30.5596 31.4339 31.7356 31.8731 32.0047 32.3241 32.6721 33.0955 33.7365 33.8699 34.0013 34.7771 36.3158 37.9778 39.6054 46.8484 47.2137 48.0890 48.2120 48.3211 48.3480 48.4519 48.5088 48.5999 48.6796 48.6953 48.7049 48.8108 48.8982 48.9689 49.1255 49.2998 49.3356 49.4582 49.5835 50.5324 51.9372 53.2195 53.4342 53.5208 53.9321 54.2617 55.3473 68.2145 68.7545 68.9635 69.0155 69.1428 69.8781 71.0412 74.3552 74.5445 75.0048 75.1390 75.5940 75.7507 75.8705 687.0928 688.3592 692.5733 693.7705 695.3658 695.4290 696.6132 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 -0.896351 0.470943 0.469614 0.458175 -0.919958 0.456076 -0.953642 0.448737 0.459983 0.453237 -0.919151 0.461093 -0.915394 0.459115 0.466387 -0.919221 0.457673 0.456624 -0.913997 0.460176 0.459882 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 8.8964 0.5291 0.5304 0.5418 8.9200 0.5439 8.9536 0.5513 0.5400 0.5468 8.9192 0.5389 8.9154 0.5409 0.5336 8.9192 0.5423 0.5434 8.9140 0.5398 0.5401 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 -0.8964 0.4709 0.4696 0.4582 -0.9200 0.4561 -0.9536 0.4487 0.4600 0.4532 -0.9192 0.4611 -0.9154 0.4591 0.4664 -0.9192 0.4577 0.4566 -0.9140 0.4602 0.4599 1.6936 0.8035 0.7640 0.7737 1.6174 0.7755 1.5859 0.8206 0.8160 0.8222 1.6208 0.8151 1.6282 0.7732 0.8062 1.6205 0.7746 0.8211 1.6314 0.7721 0.8161 1.6936 0.8035 0.7640 0.7737 1.6174 0.7755 1.5859 0.8206 0.8160 0.8222 1.6208 0.8151 1.6282 0.7732 0.8062 1.6205 0.7746 0.8211 1.6314 0.7721 0.8161 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6245 0.7628 0.1226 0.1434 0.1760 0.7752 0.7772 0.6545 0.1555 0.6971 0.6683 0.1741 0.1618 0.6533 0.1624 0.7745 0.6624 0.7762 0.6463 0.1659 0.7738 0.6502 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006483711 -533.956905025093 0.11952 0.10039 0.21990 0.24317 0.17845 0.42162 -1.35798 -0.19399 -1.55197 1.62319 4.12581 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:-.5995,.8194,-1.498;-.6598,1.6006,-.8924;-1.125,1.0495,-2.2712;3.1899,-1.2431,.4014;.4416,-2.3872,1.2267;.2712,-3.2963,.9635;-1.7198,-.9565,.3802;-1.3788,-.4221,-.3601;1.222,-2.1182,.688;-.9446,-1.4783,.6842;2.6058,-1.6794,-.2256;2.3796,-.9818,-.8835;1.9956,.2283,-2.0452;1.98,-.2303,-2.8908;1.058,.4648,-1.8735;-1.915,1.1227,2.0954;-2.8509,1.3402,2.1353;-1.871,.3203,1.5208;-.7901,2.8033,.2964;.1144,2.9364,.5965;-1.2082,2.2577,1.0043; 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 370.6661729486 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 3.219e-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 0.017 sec Total time needed 0.022 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:-.5995,.8194,-1.498;-.6598,1.6006,-.8924;-1.125,1.0495,-2.2712;3.1899,-1.2431,.4014;.4416,-2.3872,1.2267;.2712,-3.2963,.9635;-1.7198,-.9565,.3802;-1.3788,-.4221,-.3601;1.222,-2.1182,.688;-.9446,-1.4783,.6842;2.6058,-1.6794,-.2256;2.3796,-.9818,-.8835;1.9956,.2283,-2.0452;1.98,-.2303,-2.8908;1.058,.4648,-1.8735;-1.915,1.1227,2.0954;-2.8509,1.3402,2.1353;-1.871,.3203,1.5208;-.7901,2.8033,.2964;.1144,2.9364,.5965;-1.2082,2.2577,1.0043; 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 1544 GEPOL Volume 818.6158 GEPOL Surface-area 674.1157 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00570409 370.66617295 -904.67187704 -1474.74214581 570.07026878 -0.06205765 -1064.70453837 530.69883428 2.00623116 35.000002541581 35.000002541581 70.000005083162 -35.085290139866 -3.126608419577 -38.211898559444 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 -530.3594 -530.0893 -530.0565 -530.0001 -529.9944 -529.9403 -529.6872 -30.5297 -30.2482 -30.1324 -29.9248 -29.8274 -29.5971 -29.3534 -16.1726 -15.9421 -15.8777 -15.8324 -15.7535 -15.7300 -15.5847 -13.2521 -13.0280 -12.5781 -12.2747 -11.9813 -11.8156 -11.3836 -10.2137 -10.0276 -9.9595 -9.9318 -9.9121 -9.8625 -9.6665 3.2493 4.1189 4.4679 4.9721 5.2205 5.5267 6.6445 7.9691 8.2151 8.7074 9.2818 9.4453 9.9745 10.2473 22.4030 22.8293 23.3941 23.5630 23.8458 24.1978 24.3755 25.0148 25.5455 25.6043 25.8798 26.0555 26.8510 27.1482 27.3863 27.7193 28.3485 28.5392 29.0161 29.1801 30.5479 31.4372 31.7341 31.8756 32.0125 32.3289 32.6699 33.0966 33.7410 33.8734 34.0130 34.7663 36.3222 37.9816 39.5988 46.8556 47.2194 48.0909 48.2183 48.3250 48.3490 48.4475 48.5139 48.6064 48.6822 48.6946 48.7025 48.8086 48.9000 48.9679 49.1323 49.2983 49.3409 49.4622 49.5882 50.5368 51.9266 53.2147 53.4304 53.5166 53.9366 54.2527 55.3397 68.2024 68.7516 68.9850 69.0142 69.1452 69.8712 71.0041 74.3637 74.5697 75.0047 75.1534 75.5939 75.7405 75.8820 687.0967 688.3588 692.5719 693.7681 695.3682 695.4369 696.6056 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 -0.896368 0.471010 0.469749 0.458219 -0.920110 0.456181 -0.953535 0.448605 0.460100 0.453123 -0.919348 0.461188 -0.915445 0.459159 0.466521 -0.919318 0.457592 0.456538 -0.913943 0.460206 0.459875 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 8.8964 0.5290 0.5303 0.5418 8.9201 0.5438 8.9535 0.5514 0.5399 0.5469 8.9193 0.5388 8.9154 0.5408 0.5335 8.9193 0.5424 0.5435 8.9139 0.5398 0.5401 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 -0.8964 0.4710 0.4697 0.4582 -0.9201 0.4562 -0.9535 0.4486 0.4601 0.4531 -0.9193 0.4612 -0.9154 0.4592 0.4665 -0.9193 0.4576 0.4565 -0.9139 0.4602 0.4599 1.6936 0.8035 0.7639 0.7736 1.6173 0.7754 1.5860 0.8207 0.8159 0.8222 1.6206 0.8150 1.6283 0.7732 0.8061 1.6202 0.7746 0.8213 1.6313 0.7721 0.8161 1.6936 0.8035 0.7639 0.7736 1.6173 0.7754 1.5860 0.8207 0.8159 0.8222 1.6206 0.8150 1.6283 0.7732 0.8061 1.6202 0.7746 0.8213 1.6313 0.7721 0.8161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6248 0.7626 0.1223 0.1436 0.1757 0.7751 0.7770 0.6541 0.1559 0.6974 0.6679 0.1741 0.1620 0.6528 0.1628 0.7745 0.6620 0.7762 0.6465 0.1654 0.7738 0.6506 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006484263 -533.956923343513 0.11613 0.10169 0.21782 0.24802 0.17927 0.42729 -1.36289 -0.19621 -1.55911 1.63121 4.14620 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:-.5995,.8194,-1.498;-.6598,1.6006,-.8924;-1.125,1.0495,-2.2712;3.1899,-1.2431,.4014;.4416,-2.3872,1.2267;.2712,-3.2963,.9635;-1.7198,-.9565,.3802;-1.3788,-.4221,-.3601;1.222,-2.1182,.688;-.9446,-1.4783,.6842;2.6058,-1.6794,-.2256;2.3796,-.9818,-.8835;1.9956,.2283,-2.0452;1.98,-.2303,-2.8908;1.058,.4648,-1.8735;-1.915,1.1227,2.0954;-2.8509,1.3402,2.1353;-1.871,.3203,1.5208;-.7901,2.8033,.2964;.1144,2.9364,.5965;-1.2082,2.2577,1.0043; 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 370.6661729486 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 3.219e-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 0.011 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:-.5995,.8194,-1.498;-.6598,1.6006,-.8924;-1.125,1.0495,-2.2712;3.1899,-1.2431,.4014;.4416,-2.3872,1.2267;.2712,-3.2963,.9635;-1.7198,-.9565,.3802;-1.3788,-.4221,-.3601;1.222,-2.1182,.688;-.9446,-1.4783,.6842;2.6058,-1.6794,-.2256;2.3796,-.9818,-.8835;1.9956,.2283,-2.0452;1.98,-.2303,-2.8908;1.058,.4648,-1.8735;-1.915,1.1227,2.0954;-2.8509,1.3402,2.1353;-1.871,.3203,1.5208;-.7901,2.8033,.2964;.1144,2.9364,.5965;-1.2082,2.2577,1.0043; 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 1544 GEPOL Volume 818.6158 GEPOL Surface-area 674.1157 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00570410 370.66617295 -904.67187705 -1474.74231079 570.07043374 -0.06205830 -1064.70449902 530.69879493 2.00623124 35.000002541772 35.000002541772 70.000005083544 -35.085290205022 -3.126608727235 -38.211898932258 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 -530.3573 -530.0901 -530.0556 -530.0007 -529.9868 -529.9434 -529.6939 -30.5293 -30.2482 -30.1319 -29.9250 -29.8271 -29.5973 -29.3546 -16.1722 -15.9420 -15.8780 -15.8322 -15.7534 -15.7292 -15.5862 -13.2519 -13.0282 -12.5772 -12.2751 -11.9814 -11.8152 -11.3838 -10.2133 -10.0275 -9.9597 -9.9313 -9.9102 -9.8637 -9.6680 3.2493 4.1190 4.4681 4.9722 5.2210 5.5265 6.6442 7.9692 8.2151 8.7073 9.2820 9.4449 9.9747 10.2467 22.4033 22.8291 23.3940 23.5627 23.8459 24.1981 24.3756 25.0147 25.5460 25.6039 25.8798 26.0558 26.8505 27.1482 27.3861 27.7195 28.3487 28.5389 29.0168 29.1796 30.5476 31.4371 31.7352 31.8751 32.0121 32.3287 32.6698 33.0971 33.7406 33.8739 34.0136 34.7660 36.3219 37.9816 39.5983 46.8555 47.2194 48.0913 48.2182 48.3250 48.3497 48.4476 48.5141 48.6062 48.6821 48.6953 48.7026 48.8084 48.8995 48.9671 49.1321 49.2984 49.3409 49.4621 49.5883 50.5369 51.9262 53.2147 53.4303 53.5165 53.9373 54.2524 55.3394 68.2025 68.7519 68.9856 69.0141 69.1451 69.8717 71.0031 74.3640 74.5703 75.0050 75.1537 75.5937 75.7402 75.8812 687.0978 688.3578 692.5729 693.7691 695.3671 695.4368 696.6042 -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 -0.896314 0.470993 0.469738 0.458220 -0.920140 0.456191 -0.953656 0.448621 0.460126 0.453174 -0.919375 0.461203 -0.915444 0.459158 0.466532 -0.919214 0.457582 0.456498 -0.913968 0.460215 0.459859 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 8.8963 0.5290 0.5303 0.5418 8.9201 0.5438 8.9537 0.5514 0.5399 0.5468 8.9194 0.5388 8.9154 0.5408 0.5335 8.9192 0.5424 0.5435 8.9140 0.5398 0.5401 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 -0.8963 0.4710 0.4697 0.4582 -0.9201 0.4562 -0.9537 0.4486 0.4601 0.4532 -0.9194 0.4612 -0.9154 0.4592 0.4665 -0.9192 0.4576 0.4565 -0.9140 0.4602 0.4599 1.6937 0.8035 0.7639 0.7736 1.6173 0.7754 1.5858 0.8206 0.8159 0.8222 1.6206 0.8150 1.6283 0.7732 0.8061 1.6203 0.7746 0.8213 1.6312 0.7721 0.8161 1.6937 0.8035 0.7639 0.7736 1.6173 0.7754 1.5858 0.8206 0.8159 0.8222 1.6206 0.8150 1.6283 0.7732 0.8061 1.6203 0.7746 0.8213 1.6312 0.7721 0.8161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6248 0.7626 0.1223 0.1436 0.1757 0.7751 0.7770 0.6541 0.1559 0.6974 0.6679 0.1741 0.1621 0.6527 0.1628 0.7744 0.6620 0.7762 0.6466 0.1655 0.7737 0.6506 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006484263 -533.956923352650 0.11613 0.10165 0.21778 0.24802 0.17941 0.42743 -1.36289 -0.19605 -1.55895 1.63108 4.14588