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:-.1585,.5021,-1.0018;.2146,-.376,-1.2208;.5877,1.1443,-1.04;2.6818,1.6841,-1.1887;-1.4355,-2.3866,.5922;-2.0311,-1.7815,.1064;-2.827,-.4226,-.844;-1.9957,.0661,-.963;-.9882,-1.7969,1.2133;-2.9992,-.8109,-1.7077;1.9472,2.2067,-.8522;2.0332,2.152,.1256;.553,-2.1611,-1.3461;.1461,-2.4177,-2.1797;-.1272,-2.3664,-.6713;-.1078,.1739,1.7262;-.8689,.6392,2.0883;-.1837,.2967,.7521;2.019,1.9299,1.875;1.2763,1.2907,1.9169;1.6484,2.7497,2.2159; 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 379.4701667513 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 3.485e-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:-.1585,.5021,-1.0018;.2146,-.376,-1.2208;.5877,1.1443,-1.04;2.6818,1.6841,-1.1887;-1.4355,-2.3866,.5922;-2.0311,-1.7815,.1064;-2.827,-.4226,-.844;-1.9957,.0661,-.963;-.9882,-1.7969,1.2133;-2.9992,-.8109,-1.7077;1.9472,2.2067,-.8522;2.0332,2.152,.1256;.553,-2.1611,-1.3461;.1461,-2.4177,-2.1797;-.1272,-2.3664,-.6713;-.1078,.1739,1.7262;-.8689,.6392,2.0883;-.1837,.2967,.7521;2.019,1.9299,1.875;1.2763,1.2907,1.9169;1.6484,2.7497,2.2159; 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 1553 GEPOL Volume 829.3992 GEPOL Surface-area 676.4154 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00533329 379.47016675 -913.47550004 -1491.47824627 578.00274622 -0.06481807 -1064.66609095 530.66075765 2.00630266 35.000014435961 35.000014435961 70.000028871922 -35.074144748536 -3.123703794081 -38.197848542617 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 -530.2606 -530.1913 -530.0978 -530.0786 -530.0663 -530.0084 -529.9507 -30.5099 -30.2926 -30.0774 -30.0590 -29.9129 -29.7551 -29.4476 -16.2055 -16.0620 -15.8643 -15.8051 -15.7843 -15.6337 -15.5939 -13.0641 -12.8125 -12.4269 -12.3201 -12.2709 -12.0885 -11.7037 -10.1316 -10.1034 -10.0105 -9.9961 -9.9745 -9.8785 -9.8137 2.9337 4.0536 4.5781 5.0416 5.2844 5.9935 6.4554 7.7201 8.2405 8.2576 8.8919 8.9863 9.2955 9.7902 22.4857 22.7817 23.3756 23.4814 23.7941 24.1291 24.4282 25.2896 25.4841 25.8208 26.0839 26.8398 26.9802 27.3269 27.5331 27.7530 27.9134 28.4931 28.9085 29.6509 30.3117 30.9524 31.3438 31.6108 31.7872 32.7823 33.0257 33.2472 33.8289 34.1424 34.6733 36.3975 37.8390 38.9046 39.7832 45.4428 47.4794 48.0262 48.1556 48.1797 48.2845 48.4242 48.5832 48.6703 48.6817 48.6901 48.7681 48.9592 49.0941 49.1839 49.1995 49.3429 49.4216 49.5189 49.7293 50.3941 50.7725 52.7594 53.3646 53.7310 54.2053 55.3114 55.5600 67.1074 67.7467 67.8318 68.3117 68.7522 69.7066 71.1944 73.1268 73.5439 73.8478 74.1485 74.3749 74.6800 75.5338 685.8539 689.2520 691.9373 693.2760 693.5561 694.8500 696.7047 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 -0.944057 0.452433 0.463678 0.459205 -0.918483 0.448357 -0.902214 0.462504 0.444014 0.461312 -0.912421 0.457370 -0.910488 0.457921 0.451330 -0.901232 0.462934 0.460705 -0.910264 0.457991 0.459405 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 8.9441 0.5476 0.5363 0.5408 8.9185 0.5516 8.9022 0.5375 0.5560 0.5387 8.9124 0.5426 8.9105 0.5421 0.5487 8.9012 0.5371 0.5393 8.9103 0.5420 0.5406 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 -0.9441 0.4524 0.4637 0.4592 -0.9185 0.4484 -0.9022 0.4625 0.4440 0.4613 -0.9124 0.4574 -0.9105 0.4579 0.4513 -0.9012 0.4629 0.4607 -0.9103 0.4580 0.4594 1.6293 0.8190 0.8145 0.7734 1.6198 0.8250 1.6395 0.8035 0.8112 0.7718 1.6311 0.8178 1.6246 0.7748 0.8225 1.6647 0.7706 0.8150 1.6312 0.8153 0.7732 1.6293 0.8190 0.8145 0.7734 1.6198 0.8250 1.6395 0.8035 0.8112 0.7718 1.6311 0.8178 1.6246 0.7748 0.8225 1.6647 0.7706 0.8150 1.6312 0.8153 0.7732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6709 0.6455 0.1590 0.1456 0.1645 0.7745 0.6870 0.7446 0.1484 0.1383 0.7004 0.7737 0.6613 0.1559 0.7765 0.6747 0.7709 0.6468 0.1439 0.6705 0.7748 0 1 0 2 0 17 1 12 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 11 18 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007266820 -533.955229948632 -0.48822 -0.00772 -0.49594 0.65649 0.11063 0.76712 -0.70853 0.03428 -0.67425 1.13536 2.88586 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:-.1582,.5001,-1.0035;.2178,-.3784,-1.2157;.588,1.1424,-1.0383;2.6841,1.6894,-1.188;-1.4404,-2.3872,.5934;-2.0322,-1.7813,.1042;-2.8309,-.4204,-.8477;-1.9964,.0646,-.962;-.9932,-1.7973,1.2143;-2.9972,-.8113,-1.7109;1.9471,2.2095,-.853;2.0329,2.1558,.125;.5522,-2.166,-1.3459;.1404,-2.4151,-2.1789;-.1278,-2.3669,-.6697;-.1027,.1699,1.7245;-.8635,.6341,2.089;-.18,.2958,.751;2.0197,1.9352,1.875;1.2821,1.2908,1.9172;1.6431,2.752,2.2166; 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 379.2567915817 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 3.485e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 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:-.1582,.5001,-1.0035;.2178,-.3784,-1.2157;.588,1.1424,-1.0383;2.6841,1.6894,-1.188;-1.4404,-2.3872,.5934;-2.0322,-1.7813,.1042;-2.8309,-.4204,-.8477;-1.9964,.0646,-.962;-.9932,-1.7973,1.2143;-2.9972,-.8113,-1.7109;1.9471,2.2095,-.853;2.0329,2.1558,.125;.5522,-2.166,-1.3459;.1404,-2.4151,-2.1789;-.1278,-2.3669,-.6697;-.1027,.1699,1.7245;-.8635,.6341,2.089;-.18,.2958,.751;2.0197,1.9352,1.875;1.2821,1.2908,1.9172;1.6431,2.752,2.2166; 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 1558 GEPOL Volume 829.8152 GEPOL Surface-area 676.9499 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00523112 379.25679158 -913.26202270 -1491.02874379 577.76672109 -0.06505856 -1064.66466570 530.65943458 2.00630498 35.000016324670 35.000016324670 70.000032649340 -35.073964111507 -3.123553322931 -38.197517434439 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 -530.2600 -530.1907 -530.1019 -530.0785 -530.0590 -530.0133 -529.9590 -30.5098 -30.2929 -30.0761 -30.0597 -29.9178 -29.7586 -29.4528 -16.2034 -16.0589 -15.8644 -15.8027 -15.7844 -15.6357 -15.5951 -13.0617 -12.8106 -12.4279 -12.3246 -12.2706 -12.0908 -11.7094 -10.1296 -10.1040 -10.0132 -9.9959 -9.9751 -9.8841 -9.8182 2.9277 4.0489 4.5769 5.0495 5.2826 5.9910 6.4500 7.7131 8.2325 8.2508 8.8842 8.9744 9.2881 9.7823 22.4939 22.7800 23.3740 23.4859 23.7984 24.1358 24.4294 25.2927 25.4959 25.8336 26.0901 26.8391 26.9792 27.3347 27.5414 27.7443 27.9155 28.4817 28.9034 29.6413 30.3041 30.9496 31.3277 31.6008 31.7831 32.7803 33.0188 33.2231 33.8183 34.1521 34.6814 36.4007 37.8602 38.9286 39.8069 45.4329 47.4789 48.0201 48.1526 48.1758 48.2839 48.4234 48.5833 48.6705 48.6818 48.6916 48.7710 48.9562 49.0915 49.1813 49.2109 49.3433 49.4233 49.5238 49.7230 50.3733 50.7634 52.7546 53.3695 53.7295 54.2098 55.3247 55.5706 67.1300 67.7363 67.8060 68.2845 68.7467 69.6964 71.1766 73.1156 73.5275 73.8425 74.1482 74.3614 74.6540 75.4927 685.8475 689.2499 691.9371 693.2676 693.5403 694.8316 696.6858 -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 -0.943779 0.452347 0.463643 0.459149 -0.918317 0.448101 -0.902253 0.462429 0.443997 0.461218 -0.912401 0.457358 -0.910238 0.457945 0.451187 -0.901175 0.462874 0.460536 -0.910024 0.457905 0.459501 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 8.9438 0.5477 0.5364 0.5409 8.9183 0.5519 8.9023 0.5376 0.5560 0.5388 8.9124 0.5426 8.9102 0.5421 0.5488 8.9012 0.5371 0.5395 8.9100 0.5421 0.5405 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 -0.9438 0.4523 0.4636 0.4591 -0.9183 0.4481 -0.9023 0.4624 0.4440 0.4612 -0.9124 0.4574 -0.9102 0.4579 0.4512 -0.9012 0.4629 0.4605 -0.9100 0.4579 0.4595 1.6295 0.8191 0.8146 0.7734 1.6198 0.8252 1.6393 0.8035 0.8113 0.7719 1.6310 0.8178 1.6249 0.7747 0.8227 1.6646 0.7706 0.8151 1.6315 0.8154 0.7732 1.6295 0.8191 0.8146 0.7734 1.6198 0.8252 1.6393 0.8035 0.8113 0.7719 1.6310 0.8178 1.6249 0.7747 0.8227 1.6646 0.7706 0.8151 1.6315 0.8154 0.7732 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6712 0.6458 0.1589 0.1454 0.1642 0.7746 0.6875 0.7446 0.1480 0.1380 0.7005 0.7738 0.6615 0.1557 0.7765 0.6752 0.7710 0.6471 0.1433 0.6711 0.7747 0 1 0 2 0 17 1 12 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 11 18 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007263782 -533.955220600545 -0.47886 -0.00564 -0.48449 0.65972 0.11156 0.77128 -0.69246 0.03447 -0.65799 1.12364 2.85606 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:-.1569,.4991,-1.0012;.2164,-.3788,-1.2198;.5901,1.1399,-1.0379;2.686,1.6964,-1.1871;-1.446,-2.3879,.5948;-2.0382,-1.7827,.1057;-2.832,-.4193,-.8522;-1.9972,.0658,-.9656;-.9992,-1.7973,1.2153;-2.9968,-.8098,-1.7156;1.9469,2.2143,-.8533;2.033,2.1616,.1247;.5496,-2.1684,-1.3435;.138,-2.4156,-2.1768;-.1301,-2.3713,-.668;-.0954,.1626,1.7253;-.8562,.6269,2.0897;-.1738,.2875,.7519;2.0205,1.9412,1.8756;1.2851,1.2951,1.9177;1.641,2.7567,2.217; 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 379.0744359146 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 3.493e-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:-.1569,.4991,-1.0012;.2164,-.3788,-1.2198;.5901,1.1399,-1.0379;2.686,1.6964,-1.1871;-1.446,-2.3879,.5948;-2.0382,-1.7827,.1057;-2.832,-.4193,-.8522;-1.9972,.0658,-.9656;-.9992,-1.7973,1.2153;-2.9968,-.8098,-1.7156;1.9469,2.2143,-.8533;2.033,2.1616,.1247;.5496,-2.1684,-1.3435;.138,-2.4156,-2.1768;-.1301,-2.3713,-.668;-.0954,.1626,1.7253;-.8562,.6269,2.0897;-.1738,.2875,.7519;2.0205,1.9412,1.8756;1.2851,1.2951,1.9177;1.641,2.7567,2.217; 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 1557 GEPOL Volume 830.0590 GEPOL Surface-area 677.1309 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00519886 379.07443591 -913.07963478 -1490.66791370 577.58827893 -0.06509589 -1064.66680652 530.66160766 2.00630080 35.000021861360 35.000021861360 70.000043722721 -35.073984037884 -3.123452861701 -38.197436899585 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 -530.2541 -530.1911 -530.1086 -530.0757 -530.0650 -530.0152 -529.9667 -30.5094 -30.2934 -30.0748 -30.0616 -29.9231 -29.7624 -29.4584 -16.2023 -16.0539 -15.8638 -15.8009 -15.7851 -15.6374 -15.5977 -13.0603 -12.8103 -12.4317 -12.3223 -12.2727 -12.0928 -11.7112 -10.1334 -10.1045 -10.0146 -10.0010 -9.9757 -9.8834 -9.8192 2.9259 4.0460 4.5751 5.0507 5.2810 5.9908 6.4474 7.7061 8.2250 8.2461 8.8800 8.9601 9.2864 9.7716 22.4936 22.7866 23.3728 23.4885 23.7968 24.1436 24.4321 25.3008 25.4954 25.8364 26.0902 26.8465 26.9895 27.3424 27.5457 27.7459 27.9128 28.4818 28.8963 29.6359 30.2997 30.9273 31.3085 31.5854 31.7677 32.7743 33.0178 33.2101 33.8137 34.1435 34.6635 36.3971 37.8779 38.9505 39.8066 45.4250 47.4924 48.0196 48.1503 48.1716 48.2813 48.4195 48.5829 48.6721 48.6818 48.6911 48.7694 48.9613 49.0847 49.1793 49.2062 49.3356 49.4206 49.5160 49.7168 50.3694 50.7572 52.7393 53.3734 53.7205 54.2161 55.3328 55.5721 67.1018 67.7246 67.8004 68.2700 68.7408 69.6869 71.1422 73.1160 73.5266 73.8097 74.1373 74.3380 74.6561 75.4639 685.8424 689.2463 691.9091 693.2589 693.5123 694.8067 696.6676 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 -0.943552 0.452430 0.463638 0.459112 -0.918285 0.448050 -0.902300 0.462355 0.443977 0.461190 -0.912422 0.457309 -0.910195 0.457984 0.451164 -0.901302 0.462799 0.460475 -0.909825 0.457818 0.459578 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 8.9436 0.5476 0.5364 0.5409 8.9183 0.5520 8.9023 0.5376 0.5560 0.5388 8.9124 0.5427 8.9102 0.5420 0.5488 8.9013 0.5372 0.5395 8.9098 0.5422 0.5404 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 -0.9436 0.4524 0.4636 0.4591 -0.9183 0.4480 -0.9023 0.4624 0.4440 0.4612 -0.9124 0.4573 -0.9102 0.4580 0.4512 -0.9013 0.4628 0.4605 -0.9098 0.4578 0.4596 1.6297 0.8189 0.8145 0.7735 1.6197 0.8252 1.6391 0.8036 0.8113 0.7719 1.6309 0.8178 1.6249 0.7747 0.8227 1.6642 0.7707 0.8152 1.6317 0.8154 0.7731 1.6297 0.8189 0.8145 0.7735 1.6197 0.8252 1.6391 0.8036 0.8113 0.7719 1.6309 0.8178 1.6249 0.7747 0.8227 1.6642 0.7707 0.8152 1.6317 0.8154 0.7731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6714 0.6462 0.1589 0.1451 0.1639 0.7746 0.6879 0.7445 0.1476 0.1375 0.7007 0.7738 0.6618 0.1555 0.7764 0.6756 0.7710 0.6473 0.1428 0.6717 0.7747 0 1 0 2 0 17 1 12 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 11 18 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007257184 -533.955277629502 -0.47888 -0.00427 -0.48315 0.65870 0.11184 0.77054 -0.69903 0.03346 -0.66557 1.12701 2.86463 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:-.154,.4966,-1.0014;.2236,-.3805,-1.2151;.5899,1.1406,-1.0391;2.6855,1.7054,-1.1867;-1.4561,-2.3889,.5978;-2.0474,-1.7839,.1082;-2.8317,-.4174,-.8596;-1.9974,.0675,-.9744;-1.0071,-1.7976,1.2164;-2.998,-.8075,-1.7231;1.9459,2.223,-.8535;2.0325,2.1713,.1242;.5446,-2.1736,-1.3402;.1334,-2.4201,-2.1741;-.1366,-2.3749,-.6662;-.0838,.1484,1.7251;-.8437,.6111,2.093;-.1636,.2801,.7527;2.0213,1.9495,1.8763;1.2873,1.3026,1.9182;1.6402,2.7641,2.2182; 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 378.7916626246 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 3.515e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 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:-.154,.4966,-1.0014;.2236,-.3805,-1.2151;.5899,1.1406,-1.0391;2.6855,1.7054,-1.1867;-1.4561,-2.3889,.5978;-2.0474,-1.7839,.1082;-2.8317,-.4174,-.8596;-1.9974,.0675,-.9744;-1.0071,-1.7976,1.2164;-2.998,-.8075,-1.7231;1.9459,2.223,-.8535;2.0325,2.1713,.1242;.5446,-2.1736,-1.3402;.1334,-2.4201,-2.1741;-.1366,-2.3749,-.6662;-.0838,.1484,1.7251;-.8437,.6111,2.093;-.1636,.2801,.7527;2.0213,1.9495,1.8763;1.2873,1.3026,1.9182;1.6402,2.7641,2.2182; 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 1559 GEPOL Volume 830.4900 GEPOL Surface-area 677.4313 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00502414 378.79166262 -912.79668676 -1490.10556217 577.30887541 -0.06519590 -1064.66549020 530.66046607 2.00630263 35.000030320032 35.000030320032 70.000060640063 -35.073944090855 -3.123274041690 -38.197218132545 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 -530.2548 -530.1869 -530.1129 -530.0768 -530.0611 -530.0099 -529.9646 -30.5073 -30.2914 -30.0751 -30.0604 -29.9262 -29.7644 -29.4622 -16.1976 -16.0479 -15.8624 -15.7997 -15.7830 -15.6358 -15.6025 -13.0530 -12.8062 -12.4363 -12.3200 -12.2745 -12.0927 -11.7115 -10.1350 -10.1049 -10.0157 -10.0013 -9.9783 -9.8844 -9.8180 2.9231 4.0417 4.5730 5.0491 5.2763 5.9959 6.4431 7.6936 8.2167 8.2429 8.8686 8.9496 9.2703 9.7504 22.4979 22.7991 23.3728 23.4954 23.7909 24.1590 24.4340 25.3135 25.4974 25.8400 26.1003 26.8466 27.0031 27.3535 27.5475 27.7452 27.9106 28.4773 28.8880 29.6252 30.2888 30.9069 31.2725 31.5710 31.7589 32.7620 33.0172 33.1907 33.8019 34.1278 34.6379 36.3819 37.9117 38.9467 39.8044 45.4107 47.5105 48.0272 48.1488 48.1709 48.2751 48.4173 48.5854 48.6726 48.6862 48.6936 48.7673 48.9639 49.0847 49.1727 49.1958 49.3356 49.4220 49.5139 49.7138 50.3749 50.7394 52.7526 53.3718 53.7062 54.2301 55.3370 55.5684 67.0659 67.7204 67.7984 68.2447 68.7298 69.6540 71.1116 73.1212 73.5097 73.7698 74.1065 74.2984 74.6177 75.4108 685.8366 689.2433 691.8820 693.2330 693.4797 694.7741 696.6345 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 -0.943023 0.452590 0.463420 0.459052 -0.918364 0.447977 -0.902337 0.462143 0.443876 0.461149 -0.912470 0.457221 -0.909986 0.458008 0.451060 -0.901206 0.462692 0.460310 -0.909415 0.457607 0.459696 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 8.9430 0.5474 0.5366 0.5409 8.9184 0.5520 8.9023 0.5379 0.5561 0.5389 8.9125 0.5428 8.9100 0.5420 0.5489 8.9012 0.5373 0.5397 8.9094 0.5424 0.5403 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 -0.9430 0.4526 0.4634 0.4591 -0.9184 0.4480 -0.9023 0.4621 0.4439 0.4611 -0.9125 0.4572 -0.9100 0.4580 0.4511 -0.9012 0.4627 0.4603 -0.9094 0.4576 0.4597 1.6304 0.8187 0.8147 0.7735 1.6194 0.8252 1.6387 0.8038 0.8116 0.7720 1.6306 0.8178 1.6250 0.7747 0.8228 1.6642 0.7707 0.8154 1.6320 0.8155 0.7730 1.6304 0.8187 0.8147 0.7735 1.6194 0.8252 1.6387 0.8038 0.8116 0.7720 1.6306 0.8178 1.6250 0.7747 0.8228 1.6642 0.7707 0.8154 1.6320 0.8155 0.7730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6716 0.6471 0.1588 0.1447 0.1632 0.7747 0.6887 0.7442 0.1471 0.1369 0.7012 0.7739 0.6622 0.1552 0.7764 0.6762 0.7711 0.6477 0.1420 0.6726 0.7746 0 1 0 2 0 17 1 12 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 11 18 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007247651 -533.955222776168 -0.47767 -0.00151 -0.47919 0.66838 0.11302 0.78140 -0.69650 0.03305 -0.66346 1.13154 2.87614 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:-.1515,.4954,-.9991;.2235,-.382,-1.2162;.5924,1.1392,-1.0384;2.6846,1.7112,-1.1873;-1.4623,-2.389,.5984;-2.0493,-1.7823,.1057;-2.8331,-.415,-.8645;-1.9966,.0667,-.9751;-1.013,-1.7992,1.2183;-2.9955,-.8068,-1.7284;1.9445,2.2281,-.8542;2.0309,2.1767,.1235;.5417,-2.1763,-1.3397;.1286,-2.4244,-2.1725;-.139,-2.3745,-.6642;-.0767,.1449,1.728;-.8395,.6045,2.0935;-.1574,.2716,.755;2.0225,1.9562,1.876;1.2937,1.3029,1.9189;1.6361,2.7679,2.2189; 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 378.5885718866 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 3.516e-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:-.1515,.4954,-.9991;.2235,-.382,-1.2162;.5924,1.1392,-1.0384;2.6846,1.7112,-1.1873;-1.4623,-2.389,.5984;-2.0493,-1.7823,.1057;-2.8331,-.415,-.8645;-1.9966,.0667,-.9751;-1.013,-1.7992,1.2183;-2.9955,-.8068,-1.7284;1.9445,2.2281,-.8542;2.0309,2.1767,.1235;.5417,-2.1763,-1.3397;.1286,-2.4244,-2.1725;-.139,-2.3745,-.6642;-.0767,.1449,1.728;-.8395,.6045,2.0935;-.1574,.2716,.755;2.0225,1.9562,1.876;1.2937,1.3029,1.9189;1.6361,2.7679,2.2189; 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 1561 GEPOL Volume 830.8463 GEPOL Surface-area 677.8398 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00491716 378.58857189 -912.59348905 -1489.68982627 577.09633723 -0.06529747 -1064.66284514 530.65792798 2.00630724 35.000032171148 35.000032171148 70.000064342297 -35.073628706273 -3.123142004387 -38.196770710659 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 -530.2585 -530.1838 -530.1097 -530.0754 -530.0616 -530.0126 -529.9694 -30.5049 -30.2883 -30.0748 -30.0583 -29.9248 -29.7640 -29.4635 -16.1991 -16.0466 -15.8612 -15.7991 -15.7825 -15.6380 -15.6032 -13.0483 -12.8046 -12.4381 -12.3166 -12.2737 -12.0896 -11.7123 -10.1332 -10.1064 -10.0153 -10.0025 -9.9773 -9.8863 -9.8201 2.9175 4.0383 4.5704 5.0490 5.2736 5.9924 6.4387 7.6883 8.2125 8.2378 8.8644 8.9423 9.2620 9.7499 22.5008 22.8007 23.3730 23.4996 23.8073 24.1597 24.4377 25.3138 25.5053 25.8439 26.0944 26.8454 26.9984 27.3454 27.5448 27.7329 27.9073 28.4726 28.8789 29.6199 30.2906 30.8870 31.2529 31.5663 31.7504 32.7572 33.0130 33.1724 33.7905 34.1342 34.6392 36.3736 37.9291 38.9845 39.8114 45.4051 47.5110 48.0264 48.1481 48.1722 48.2747 48.4188 48.5869 48.6749 48.6864 48.6935 48.7706 48.9682 49.0800 49.1749 49.2025 49.3364 49.4258 49.5137 49.7061 50.3463 50.7391 52.7525 53.3772 53.7047 54.2297 55.3517 55.5709 67.0764 67.7065 67.7650 68.2163 68.7220 69.6532 71.0984 73.1110 73.4991 73.7544 74.0982 74.2908 74.6113 75.4078 685.8307 689.2371 691.8801 693.2176 693.4696 694.7700 696.6175 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 -0.942781 0.452711 0.463289 0.459009 -0.918189 0.447947 -0.902294 0.461938 0.443862 0.461161 -0.912422 0.457159 -0.909842 0.458056 0.450900 -0.901171 0.462664 0.460074 -0.909199 0.457341 0.459788 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 8.9428 0.5473 0.5367 0.5410 8.9182 0.5521 8.9023 0.5381 0.5561 0.5388 8.9124 0.5428 8.9098 0.5419 0.5491 8.9012 0.5373 0.5399 8.9092 0.5427 0.5402 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 -0.9428 0.4527 0.4633 0.4590 -0.9182 0.4479 -0.9023 0.4619 0.4439 0.4612 -0.9124 0.4572 -0.9098 0.4581 0.4509 -0.9012 0.4627 0.4601 -0.9092 0.4573 0.4598 1.6306 0.8185 0.8148 0.7735 1.6195 0.8252 1.6386 0.8040 0.8115 0.7720 1.6306 0.8179 1.6251 0.7746 0.8229 1.6640 0.7707 0.8156 1.6322 0.8158 0.7729 1.6306 0.8185 0.8148 0.7735 1.6195 0.8252 1.6386 0.8040 0.8115 0.7720 1.6306 0.8179 1.6251 0.7746 0.8229 1.6640 0.7707 0.8156 1.6322 0.8158 0.7729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6717 0.6474 0.1587 0.1444 0.1630 0.7748 0.6889 0.7444 0.1468 0.1366 0.7014 0.7739 0.6625 0.1550 0.7764 0.6766 0.7712 0.6481 0.1417 0.6731 0.7745 0 1 0 2 0 17 1 12 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 11 18 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007243055 -533.955200596096 -0.47519 -0.00071 -0.47590 0.65153 0.11169 0.76321 -0.69784 0.03247 -0.66537 1.11879 2.84374 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:-.151,.4945,-.9987;.222,-.3835,-1.2174;.5937,1.1374,-1.0371;2.6853,1.7121,-1.1876;-1.46,-2.387,.5986;-2.0485,-1.7818,.1054;-2.8321,-.4163,-.864;-1.9956,.0658,-.974;-1.011,-1.7959,1.2173;-2.9949,-.8071,-1.7281;1.9435,2.2265,-.8546;2.0294,2.1759,.1232;.542,-2.1773,-1.3395;.1294,-2.4216,-2.1736;-.14,-2.3764,-.6653;-.079,.145,1.7277;-.84,.6053,2.0961;-.159,.2783,.7555;2.0216,1.9537,1.8757;1.2917,1.3017,1.9188;1.6374,2.7665,2.2181; 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 378.7040115096 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 3.508e-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 0.026 sec Total time needed 0.032 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:-.151,.4945,-.9987;.222,-.3835,-1.2174;.5937,1.1374,-1.0371;2.6853,1.7121,-1.1876;-1.46,-2.387,.5986;-2.0485,-1.7818,.1054;-2.8321,-.4163,-.864;-1.9956,.0658,-.974;-1.011,-1.7959,1.2173;-2.9949,-.8071,-1.7281;1.9435,2.2265,-.8546;2.0294,2.1759,.1232;.542,-2.1773,-1.3395;.1294,-2.4216,-2.1736;-.14,-2.3764,-.6653;-.079,.145,1.7277;-.84,.6053,2.0961;-.159,.2783,.7555;2.0216,1.9537,1.8757;1.2917,1.3017,1.9188;1.6374,2.7665,2.2181; 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 1561 GEPOL Volume 830.6597 GEPOL Surface-area 677.5358 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00504441 378.70401151 -912.70905592 -1489.92736228 577.21830636 -0.06530360 -1064.66456592 530.65952152 2.00630446 35.000030469066 35.000030469066 70.000060938132 -35.073678134197 -3.123218600161 -38.196896734359 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 -530.2580 -530.1932 -530.1121 -530.0780 -530.0629 -530.0122 -529.9622 -30.5059 -30.2900 -30.0759 -30.0593 -29.9235 -29.7628 -29.4607 -16.2015 -16.0508 -15.8622 -15.8024 -15.7833 -15.6398 -15.6025 -13.0484 -12.8036 -12.4374 -12.3161 -12.2734 -12.0904 -11.7113 -10.1353 -10.1058 -10.0158 -10.0023 -9.9770 -9.8850 -9.8205 2.9212 4.0377 4.5718 5.0503 5.2748 5.9974 6.4398 7.6894 8.2155 8.2431 8.8688 8.9450 9.2654 9.7588 22.4984 22.8054 23.3751 23.5001 23.8070 24.1555 24.4386 25.3111 25.5010 25.8402 26.0913 26.8500 26.9990 27.3454 27.5400 27.7353 27.9086 28.4721 28.8852 29.6246 30.2903 30.9005 31.2650 31.5744 31.7539 32.7603 33.0127 33.1842 33.7903 34.1318 34.6404 36.3859 37.9371 38.9621 39.8120 45.4080 47.5169 48.0260 48.1488 48.1743 48.2754 48.4192 48.5867 48.6714 48.6839 48.6920 48.7691 48.9666 49.0863 49.1732 49.2037 49.3373 49.4253 49.5157 49.7122 50.3636 50.7398 52.7486 53.3733 53.7050 54.2253 55.3332 55.5776 67.0808 67.7103 67.7817 68.2331 68.7190 69.6565 71.1078 73.1196 73.4935 73.7632 74.1132 74.3006 74.6047 75.4280 685.8302 689.2424 691.8805 693.2319 693.4751 694.7709 696.6369 -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 -0.942771 0.452682 0.463285 0.459028 -0.918307 0.447900 -0.902262 0.461939 0.443766 0.461155 -0.912305 0.457192 -0.909867 0.458033 0.450868 -0.901003 0.462652 0.460094 -0.909165 0.457319 0.459767 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 8.9428 0.5473 0.5367 0.5410 8.9183 0.5521 8.9023 0.5381 0.5562 0.5388 8.9123 0.5428 8.9099 0.5420 0.5491 8.9010 0.5373 0.5399 8.9092 0.5427 0.5402 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 -0.9428 0.4527 0.4633 0.4590 -0.9183 0.4479 -0.9023 0.4619 0.4438 0.4612 -0.9123 0.4572 -0.9099 0.4580 0.4509 -0.9010 0.4627 0.4601 -0.9092 0.4573 0.4598 1.6305 0.8185 0.8148 0.7735 1.6193 0.8252 1.6387 0.8040 0.8118 0.7720 1.6308 0.8178 1.6251 0.7746 0.8229 1.6645 0.7707 0.8156 1.6322 0.8158 0.7729 1.6305 0.8185 0.8148 0.7735 1.6193 0.8252 1.6387 0.8040 0.8118 0.7720 1.6308 0.8178 1.6251 0.7746 0.8229 1.6645 0.7707 0.8156 1.6322 0.8158 0.7729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6717 0.6471 0.1588 0.1444 0.1632 0.7747 0.6889 0.7441 0.1469 0.1367 0.7014 0.7739 0.6625 0.1549 0.7764 0.6766 0.7712 0.6480 0.1417 0.6731 0.7745 0 1 0 2 0 17 1 12 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 11 18 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007246054 -533.955254751570 -0.47449 0.00018 -0.47431 0.66465 0.11392 0.77857 -0.69859 0.03272 -0.66586 1.12894 2.86955 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:-.1494,.4925,-.9971;.2257,-.3847,-1.2149;.593,1.1378,-1.0367;2.6853,1.716,-1.1879;-1.4635,-2.3859,.5989;-2.0522,-1.7802,.1067;-2.8312,-.4154,-.8671;-1.9944,.0661,-.9777;-1.0127,-1.7953,1.2167;-2.9942,-.8069,-1.7306;1.9422,2.2287,-.8552;2.0288,2.1795,.1227;.5393,-2.1796,-1.3391;.1264,-2.4227,-2.1733;-.1427,-2.3788,-.6651;-.074,.1421,1.7287;-.8361,.6003,2.0981;-.1565,.2736,.7566;2.0219,1.9577,1.8758;1.2952,1.3025,1.9187;1.6339,2.7687,2.2185; 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 378.6564787554 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 3.515e-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:-.1494,.4925,-.9971;.2257,-.3847,-1.2149;.593,1.1378,-1.0367;2.6853,1.716,-1.1879;-1.4635,-2.3859,.5989;-2.0522,-1.7802,.1067;-2.8312,-.4154,-.8671;-1.9944,.0661,-.9777;-1.0127,-1.7953,1.2167;-2.9942,-.8069,-1.7306;1.9422,2.2287,-.8552;2.0288,2.1795,.1227;.5393,-2.1796,-1.3391;.1264,-2.4227,-2.1733;-.1427,-2.3788,-.6651;-.074,.1421,1.7287;-.8361,.6003,2.0981;-.1565,.2736,.7566;2.0219,1.9577,1.8758;1.2952,1.3025,1.9187;1.6339,2.7687,2.2185; 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 1559 GEPOL Volume 830.7506 GEPOL Surface-area 677.5560 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00503104 378.65647876 -912.66150980 -1489.83433105 577.17282125 -0.06521174 -1064.66552013 530.66048909 2.00630260 35.000035066675 35.000035066675 70.000070133349 -35.073809035621 -3.123215350511 -38.197024386131 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 -530.2550 -530.1850 -530.1142 -530.0762 -530.0660 -530.0095 -529.9680 -30.5057 -30.2898 -30.0749 -30.0597 -29.9250 -29.7635 -29.4621 -16.2020 -16.0492 -15.8639 -15.8027 -15.7836 -15.6403 -15.6055 -13.0478 -12.8040 -12.4374 -12.3138 -12.2742 -12.0902 -11.7090 -10.1354 -10.1059 -10.0162 -10.0027 -9.9783 -9.8847 -9.8183 2.9212 4.0377 4.5707 5.0534 5.2744 5.9994 6.4398 7.6890 8.2150 8.2423 8.8655 8.9436 9.2658 9.7525 22.5014 22.8043 23.3765 23.4991 23.8050 24.1557 24.4388 25.3119 25.4971 25.8416 26.0944 26.8442 27.0020 27.3473 27.5415 27.7301 27.9079 28.4700 28.8822 29.6229 30.2869 30.8950 31.2593 31.5782 31.7503 32.7612 33.0145 33.1837 33.7904 34.1277 34.6352 36.3713 37.9412 38.9562 39.7997 45.4077 47.5178 48.0290 48.1493 48.1728 48.2776 48.4184 48.5864 48.6712 48.6850 48.6915 48.7693 48.9693 49.0858 49.1724 49.2001 49.3344 49.4247 49.5114 49.7099 50.3607 50.7423 52.7557 53.3690 53.7057 54.2282 55.3388 55.5700 67.0709 67.7170 67.7677 68.2267 68.7130 69.6602 71.1019 73.1226 73.5007 73.7601 74.1040 74.2960 74.6100 75.4184 685.8312 689.2411 691.8741 693.2241 693.4643 694.7640 696.6272 -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 -0.942712 0.452765 0.463298 0.459029 -0.918386 0.447920 -0.902269 0.461914 0.443748 0.461100 -0.912287 0.457204 -0.909856 0.458037 0.450871 -0.901054 0.462640 0.460081 -0.909128 0.457254 0.459829 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 8.9427 0.5472 0.5367 0.5410 8.9184 0.5521 8.9023 0.5381 0.5563 0.5389 8.9123 0.5428 8.9099 0.5420 0.5491 8.9011 0.5374 0.5399 8.9091 0.5427 0.5402 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 -0.9427 0.4528 0.4633 0.4590 -0.9184 0.4479 -0.9023 0.4619 0.4437 0.4611 -0.9123 0.4572 -0.9099 0.4580 0.4509 -0.9011 0.4626 0.4601 -0.9091 0.4573 0.4598 1.6307 0.8184 0.8148 0.7735 1.6192 0.8252 1.6386 0.8040 0.8118 0.7720 1.6308 0.8178 1.6251 0.7746 0.8229 1.6643 0.7707 0.8156 1.6322 0.8158 0.7729 1.6307 0.8184 0.8148 0.7735 1.6192 0.8252 1.6386 0.8040 0.8118 0.7720 1.6308 0.8178 1.6251 0.7746 0.8229 1.6643 0.7707 0.8156 1.6322 0.8158 0.7729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6717 0.6472 0.1588 0.1443 0.1631 0.7747 0.6889 0.7440 0.1468 0.1366 0.7013 0.7739 0.6626 0.1548 0.7764 0.6767 0.7712 0.6480 0.1415 0.6733 0.7745 0 1 0 2 0 17 1 12 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 11 18 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007244309 -533.955256526133 -0.47516 0.00113 -0.47403 0.66231 0.11436 0.77667 -0.69760 0.03231 -0.66529 1.12718 2.86506 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:-.1494,.4925,-.9971;.2257,-.3847,-1.2149;.593,1.1378,-1.0367;2.6853,1.716,-1.1879;-1.4635,-2.3859,.5989;-2.0522,-1.7802,.1067;-2.8312,-.4154,-.8671;-1.9944,.0661,-.9777;-1.0127,-1.7953,1.2167;-2.9942,-.8069,-1.7306;1.9422,2.2287,-.8552;2.0288,2.1795,.1227;.5393,-2.1796,-1.3391;.1264,-2.4227,-2.1733;-.1427,-2.3788,-.6651;-.074,.1421,1.7287;-.8361,.6003,2.0981;-.1565,.2736,.7566;2.0219,1.9577,1.8758;1.2952,1.3025,1.9187;1.6339,2.7687,2.2185; 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 378.6564787554 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 3.515e-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:-.1494,.4925,-.9971;.2257,-.3847,-1.2149;.593,1.1378,-1.0367;2.6853,1.716,-1.1879;-1.4635,-2.3859,.5989;-2.0522,-1.7802,.1067;-2.8312,-.4154,-.8671;-1.9944,.0661,-.9777;-1.0127,-1.7953,1.2167;-2.9942,-.8069,-1.7306;1.9422,2.2287,-.8552;2.0288,2.1795,.1227;.5393,-2.1796,-1.3391;.1264,-2.4227,-2.1733;-.1427,-2.3788,-.6651;-.074,.1421,1.7287;-.8361,.6003,2.0981;-.1565,.2736,.7566;2.0219,1.9577,1.8758;1.2952,1.3025,1.9187;1.6339,2.7687,2.2185; 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 1559 GEPOL Volume 830.7506 GEPOL Surface-area 677.5560 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00500974 378.65647876 -912.66148850 -1489.83397195 577.17248346 -0.06522010 -1064.66507149 530.66006175 2.00630337 35.000035062872 35.000035062872 70.000070125744 -35.073868957860 -3.123216640918 -38.197085598777 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 -530.2594 -530.1871 -530.1091 -530.0777 -530.0604 -530.0102 -529.9624 -30.5055 -30.2894 -30.0757 -30.0590 -29.9239 -29.7630 -29.4612 -16.2015 -16.0494 -15.8635 -15.8023 -15.7834 -15.6397 -15.6052 -13.0473 -12.8038 -12.4379 -12.3138 -12.2732 -12.0897 -11.7085 -10.1354 -10.1062 -10.0152 -10.0018 -9.9778 -9.8841 -9.8180 2.9213 4.0378 4.5706 5.0539 5.2745 5.9993 6.4399 7.6891 8.2154 8.2425 8.8657 8.9441 9.2660 9.7530 22.5015 22.8044 23.3764 23.4994 23.8053 24.1558 24.4390 25.3125 25.4976 25.8418 26.0945 26.8445 27.0024 27.3474 27.5417 27.7299 27.9084 28.4704 28.8823 29.6229 30.2874 30.8952 31.2593 31.5787 31.7510 32.7613 33.0145 33.1845 33.7909 34.1278 34.6356 36.3717 37.9412 38.9564 39.8004 45.4080 47.5180 48.0291 48.1496 48.1734 48.2772 48.4190 48.5866 48.6717 48.6853 48.6919 48.7693 48.9690 49.0864 49.1729 49.2003 49.3349 49.4251 49.5121 49.7104 50.3604 50.7426 52.7563 53.3693 53.7064 54.2283 55.3392 55.5701 67.0709 67.7171 67.7680 68.2278 68.7131 69.6599 71.1027 73.1223 73.5016 73.7608 74.1039 74.2963 74.6098 75.4192 685.8321 689.2416 691.8759 693.2215 693.4668 694.7650 696.6297 -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 -0.942645 0.452796 0.463294 0.459036 -0.918421 0.447950 -0.902305 0.461894 0.443721 0.461097 -0.912290 0.457197 -0.909829 0.458017 0.450856 -0.901071 0.462652 0.460072 -0.909073 0.457252 0.459800 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 8.9426 0.5472 0.5367 0.5410 8.9184 0.5520 8.9023 0.5381 0.5563 0.5389 8.9123 0.5428 8.9098 0.5420 0.5491 8.9011 0.5373 0.5399 8.9091 0.5427 0.5402 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 -0.9426 0.4528 0.4633 0.4590 -0.9184 0.4480 -0.9023 0.4619 0.4437 0.4611 -0.9123 0.4572 -0.9098 0.4580 0.4509 -0.9011 0.4627 0.4601 -0.9091 0.4573 0.4598 1.6308 0.8183 0.8148 0.7735 1.6192 0.8251 1.6385 0.8041 0.8119 0.7720 1.6308 0.8178 1.6251 0.7747 0.8229 1.6643 0.7707 0.8156 1.6323 0.8159 0.7729 1.6308 0.8183 0.8148 0.7735 1.6192 0.8251 1.6385 0.8041 0.8119 0.7720 1.6308 0.8178 1.6251 0.7747 0.8229 1.6643 0.7707 0.8156 1.6323 0.8159 0.7729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6717 0.6472 0.1589 0.1443 0.1631 0.7747 0.6889 0.7440 0.1467 0.1366 0.7013 0.7739 0.6626 0.1548 0.7764 0.6768 0.7712 0.6479 0.1414 0.6734 0.7745 0 1 0 2 0 17 1 12 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 11 18 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007244309 -533.955235222031 -0.47516 0.00146 -0.47370 0.66231 0.11461 0.77692 -0.69760 0.03216 -0.66545 1.12731 2.86538