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:-.2757,-.2959,-.1956;.5898,-.4778,.2378;-.399,.6798,-.1257;2.6109,-.9526,-.0904;-2.682,1.7677,1.9916;-2.598,.7929,1.8917;-2.2786,-.9063,1.5746;-1.5516,-.7776,.9264;-3.499,1.9902,1.5358;-1.8438,-1.2258,2.371;2.2185,-.7985,.798;2.2048,-1.6649,1.214;3.1068,-1.1758,-1.7589;2.2218,-1.0836,-2.1775;3.5675,-.3628,-1.9837;.5636,-.8821,-2.7303;.2686,-1.7815,-2.9055;.1823,-.6637,-1.8509;-.7296,2.3652,.1837;.0428,2.6392,.6872;-1.4342,2.2302,.857; 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 364.7726895913 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 3.460e-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 0.020 sec Total time needed 0.026 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:-.2757,-.2959,-.1956;.5898,-.4778,.2378;-.399,.6798,-.1257;2.6109,-.9526,-.0904;-2.682,1.7677,1.9916;-2.598,.7929,1.8917;-2.2786,-.9063,1.5746;-1.5516,-.7776,.9264;-3.499,1.9902,1.5358;-1.8438,-1.2258,2.371;2.2185,-.7985,.798;2.2048,-1.6649,1.214;3.1068,-1.1758,-1.7589;2.2218,-1.0836,-2.1775;3.5675,-.3628,-1.9837;.5636,-.8821,-2.7303;.2686,-1.7815,-2.9055;.1823,-.6637,-1.8509;-.7296,2.3652,.1837;.0428,2.6392,.6872;-1.4342,2.2302,.857; 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 1541 GEPOL Volume 822.9243 GEPOL Surface-area 680.0980 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00565139 364.77268959 -898.77834098 -1462.58185410 563.80351312 -0.06231455 -1064.69107134 530.68541995 2.00625650 35.000015575116 35.000015575116 70.000031150233 -35.081539392544 -3.125533649243 -38.207073041788 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 -530.0540 -530.0490 -530.0434 -530.0422 -530.0398 -530.0382 -530.0341 -30.4779 -30.2878 -29.9812 -29.9732 -29.9446 -29.6787 -29.4166 -16.1274 -15.9058 -15.8194 -15.7981 -15.7901 -15.7281 -15.7005 -13.1873 -12.8479 -12.3489 -12.3148 -12.2693 -11.8923 -11.6041 -10.0221 -10.0004 -9.9877 -9.9869 -9.9789 -9.9036 -9.7755 3.2820 3.9748 4.7995 4.8490 5.1099 5.4635 6.6081 7.9339 8.3911 8.7975 8.9297 9.3999 9.6377 9.9370 22.3499 22.8000 23.7069 23.9201 24.0158 24.0597 24.4022 25.2960 25.4753 25.6098 25.8907 26.1298 26.7350 26.8241 27.4485 27.8164 27.9775 28.1086 29.2042 29.6220 30.4535 31.3913 31.4590 31.5689 31.6586 32.1780 32.9969 33.4586 33.6785 34.1241 34.4020 34.7170 36.3858 38.6015 39.7020 45.9027 47.6246 48.1527 48.2057 48.3238 48.3651 48.3999 48.5541 48.6303 48.6583 48.6738 48.6882 48.7292 48.7936 49.2059 49.2293 49.2807 49.3245 49.4320 49.5161 50.3649 50.8718 53.1006 53.2144 53.9804 54.0348 54.2846 55.3320 68.1039 68.5575 68.8373 68.9366 69.0031 69.0789 71.9205 74.0015 74.3355 74.5153 74.6494 74.6946 74.8341 75.6222 686.1832 689.0376 693.1009 693.2677 694.0862 695.2313 696.9972 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 -0.935848 0.458773 0.460848 0.457327 -0.914407 0.456723 -0.914067 0.461503 0.458900 0.458528 -0.914206 0.458714 -0.914632 0.455925 0.458785 -0.915011 0.458421 0.461643 -0.913834 0.458437 0.457478 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 8.9358 0.5412 0.5392 0.5427 8.9144 0.5433 8.9141 0.5385 0.5411 0.5415 8.9142 0.5413 8.9146 0.5441 0.5412 8.9150 0.5416 0.5384 8.9138 0.5416 0.5425 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 -0.9358 0.4588 0.4608 0.4573 -0.9144 0.4567 -0.9141 0.4615 0.4589 0.4585 -0.9142 0.4587 -0.9146 0.4559 0.4588 -0.9150 0.4584 0.4616 -0.9138 0.4584 0.4575 1.6541 0.8167 0.8138 0.8178 1.6257 0.8188 1.6278 0.8120 0.7733 0.7741 1.6262 0.7737 1.6249 0.8198 0.7734 1.6268 0.7740 0.8119 1.6275 0.7741 0.8178 1.6541 0.8167 0.8138 0.8178 1.6257 0.8188 1.6278 0.8120 0.7733 0.7741 1.6262 0.7737 1.6249 0.8198 0.7734 1.6268 0.7740 0.8119 1.6275 0.7741 0.8178 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6509 0.6481 0.1462 0.1478 0.1622 0.1641 0.6594 0.1581 0.6607 0.7752 0.1595 0.1576 0.6645 0.7753 0.7755 0.6609 0.7754 0.1583 0.7756 0.6625 0.7751 0.6581 0 1 0 2 0 7 0 17 1 10 2 18 3 10 3 12 4 5 4 8 4 20 5 6 6 7 6 9 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.006546510 -533.956646681732 0.43042 -0.00045 0.42997 -0.67117 -0.00995 -0.68112 0.71632 0.02289 0.73920 1.09326 2.77885 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:-.2762,-.2954,-.1972;.5893,-.4777,.2362;-.3988,.6799,-.1245;2.6133,-.9526,-.0886;-2.682,1.7679,1.9921;-2.5967,.7932,1.8927;-2.2751,-.9049,1.5751;-1.5496,-.7775,.9252;-3.502,1.9872,1.5392;-1.8365,-1.2232,2.3699;2.2177,-.8002,.799;2.1956,-1.67,1.2091;3.1077,-1.1777,-1.7573;2.2239,-1.0816,-2.1773;3.5709,-.3649,-1.9817;.5662,-.8842,-2.7296;.2661,-1.7816,-2.9038;.181,-.6609,-1.8532;-.732,2.3649,.1823;.039,2.6444,.6855;-1.4356,2.2312,.8573; 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 364.7999172321 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 3.455e-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 0.019 sec Total time needed 0.024 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:-.2762,-.2954,-.1972;.5893,-.4777,.2362;-.3988,.6799,-.1245;2.6133,-.9526,-.0886;-2.682,1.7679,1.9921;-2.5967,.7932,1.8927;-2.2751,-.9049,1.5751;-1.5496,-.7775,.9252;-3.502,1.9872,1.5392;-1.8365,-1.2232,2.3699;2.2177,-.8002,.799;2.1956,-1.67,1.2091;3.1077,-1.1777,-1.7573;2.2239,-1.0816,-2.1773;3.5709,-.3649,-1.9817;.5662,-.8842,-2.7296;.2661,-1.7816,-2.9038;.181,-.6609,-1.8532;-.732,2.3649,.1823;.039,2.6444,.6855;-1.4356,2.2312,.8573; 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 1541 GEPOL Volume 822.8721 GEPOL Surface-area 680.0618 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00576590 364.79991723 -898.80568314 -1462.64322662 563.83754349 -0.06229735 -1064.69175146 530.68598556 2.00625564 35.000015616716 35.000015616716 70.000031233432 -35.081157046144 -3.125539545293 -38.206696591436 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 -530.0566 -530.0526 -530.0513 -530.0425 -530.0405 -530.0386 -530.0366 -30.4792 -30.2864 -29.9821 -29.9741 -29.9434 -29.6766 -29.4176 -16.1222 -15.8980 -15.8134 -15.7911 -15.7814 -15.7255 -15.6970 -13.1917 -12.8549 -12.3526 -12.3200 -12.2744 -11.8938 -11.6060 -10.0242 -10.0008 -9.9884 -9.9859 -9.9785 -9.9027 -9.7748 3.2817 3.9745 4.7969 4.8509 5.1056 5.4602 6.6089 7.9344 8.3912 8.7954 8.9255 9.4039 9.6384 9.9387 22.3423 22.7895 23.6979 23.9102 24.0080 24.0502 24.3918 25.2933 25.4761 25.6088 25.8916 26.1288 26.7397 26.8331 27.4618 27.8246 27.9897 28.1128 29.2045 29.6267 30.4589 31.3833 31.4559 31.5706 31.6620 32.1824 32.9973 33.4496 33.6760 34.1285 34.4031 34.7154 36.3785 38.6027 39.7046 45.9007 47.6272 48.1514 48.2025 48.3199 48.3601 48.3959 48.5528 48.6292 48.6582 48.6777 48.6936 48.7306 48.7944 49.2060 49.2297 49.2722 49.3209 49.4295 49.5136 50.3635 50.8704 53.0988 53.2076 53.9754 54.0344 54.2791 55.3469 68.0983 68.5435 68.8410 68.9400 68.9882 69.0578 71.9268 73.9893 74.3165 74.5221 74.6702 74.6912 74.8349 75.6161 686.1818 689.0435 693.0880 693.2585 694.0929 695.2356 697.0018 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 -0.935832 0.458686 0.460886 0.457270 -0.914386 0.456700 -0.914043 0.461450 0.458910 0.458523 -0.914221 0.458792 -0.914750 0.456001 0.458786 -0.914981 0.458459 0.461684 -0.913873 0.458423 0.457515 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 8.9358 0.5413 0.5391 0.5427 8.9144 0.5433 8.9140 0.5385 0.5411 0.5415 8.9142 0.5412 8.9147 0.5440 0.5412 8.9150 0.5415 0.5383 8.9139 0.5416 0.5425 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 -0.9358 0.4587 0.4609 0.4573 -0.9144 0.4567 -0.9140 0.4615 0.4589 0.4585 -0.9142 0.4588 -0.9147 0.4560 0.4588 -0.9150 0.4585 0.4617 -0.9139 0.4584 0.4575 1.6542 0.8168 0.8138 0.8179 1.6258 0.8188 1.6279 0.8121 0.7733 0.7741 1.6263 0.7737 1.6248 0.8197 0.7734 1.6268 0.7740 0.8118 1.6275 0.7741 0.8178 1.6542 0.8168 0.8138 0.8179 1.6258 0.8188 1.6279 0.8121 0.7733 0.7741 1.6263 0.7737 1.6248 0.8197 0.7734 1.6268 0.7740 0.8118 1.6275 0.7741 0.8178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6510 0.6481 0.1464 0.1477 0.1623 0.1642 0.6595 0.1580 0.6607 0.7753 0.1595 0.1576 0.6645 0.7753 0.7754 0.6609 0.7755 0.1583 0.7756 0.6626 0.7751 0.6580 0 1 0 2 0 7 0 17 1 10 2 18 3 10 3 12 4 5 4 8 4 20 5 6 6 7 6 9 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.006547450 -533.956741648140 0.42229 -0.00170 0.42059 -0.66167 -0.00969 -0.67135 0.71350 0.02211 0.73561 1.08108 2.74789 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:-.2776,-.2931,-.199;.5881,-.4735,.2346;-.4007,.6821,-.1272;2.6093,-.961,-.0897;-2.6821,1.7672,1.995;-2.5967,.7928,1.893;-2.2704,-.9035,1.5747;-1.5432,-.7748,.927;-3.5023,1.9861,1.5416;-1.8306,-1.221,2.3692;2.2147,-.8025,.7974;2.1914,-1.6714,1.2104;3.1108,-1.1793,-1.7566;2.2261,-1.0864,-2.1759;3.5692,-.3631,-1.9808;.5675,-.8824,-2.7294;.27,-1.7795,-2.9078;.1823,-.666,-1.8515;-.7355,2.3676,.1815;.0346,2.6451,.6873;-1.4391,2.2328,.8566; 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 364.8225292660 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 3.452e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.2776,-.2931,-.199;.5881,-.4735,.2346;-.4007,.6821,-.1272;2.6093,-.961,-.0897;-2.6821,1.7672,1.995;-2.5967,.7928,1.893;-2.2704,-.9035,1.5747;-1.5432,-.7748,.927;-3.5023,1.9861,1.5416;-1.8306,-1.221,2.3692;2.2147,-.8025,.7974;2.1914,-1.6714,1.2104;3.1108,-1.1793,-1.7566;2.2261,-1.0864,-2.1759;3.5692,-.3631,-1.9808;.5675,-.8824,-2.7294;.27,-1.7795,-2.9078;.1823,-.666,-1.8515;-.7355,2.3676,.1815;.0346,2.6451,.6873;-1.4391,2.2328,.8566; 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 1543 GEPOL Volume 822.9005 GEPOL Surface-area 680.1867 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00581460 364.82252927 -898.82834386 -1462.68004863 563.85170476 -0.06245082 -1064.69022009 530.68440549 2.00625873 35.000016967661 35.000016967661 70.000033935322 -35.080803115734 -3.125530787871 -38.206333903605 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 -530.0545 -530.0509 -530.0487 -530.0458 -530.0439 -530.0433 -530.0385 -30.4816 -30.2867 -29.9817 -29.9735 -29.9461 -29.6770 -29.4189 -16.1186 -15.8908 -15.8065 -15.7845 -15.7727 -15.7180 -15.6935 -13.1956 -12.8590 -12.3571 -12.3254 -12.2789 -11.9006 -11.6123 -10.0223 -10.0016 -9.9891 -9.9863 -9.9787 -9.9036 -9.7770 3.2806 3.9719 4.7952 4.8528 5.1030 5.4580 6.6117 7.9304 8.3847 8.8016 8.9268 9.4086 9.6431 9.9375 22.3361 22.7793 23.6881 23.9029 23.9988 24.0557 24.3870 25.2999 25.4819 25.6101 25.8980 26.1333 26.7439 26.8393 27.4677 27.8367 27.9997 28.1254 29.2103 29.6362 30.4752 31.3861 31.4481 31.5676 31.6620 32.1915 32.9895 33.4587 33.6634 34.1240 34.3946 34.7271 36.3831 38.5969 39.6991 45.8980 47.6337 48.1463 48.1959 48.3157 48.3553 48.3890 48.5471 48.6294 48.6589 48.6812 48.6927 48.7352 48.7997 49.2025 49.2310 49.2740 49.3179 49.4272 49.5102 50.3628 50.8692 53.0931 53.2022 53.9755 54.0268 54.2797 55.3524 68.1168 68.5451 68.8238 68.9307 69.0230 69.0786 71.9266 73.9854 74.3155 74.5417 74.6115 74.6848 74.8509 75.6098 686.1817 689.0519 693.1054 693.2783 694.0879 695.2362 697.0152 -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 -0.935686 0.458849 0.460899 0.457292 -0.914382 0.456719 -0.914166 0.461550 0.458812 0.458303 -0.914131 0.458670 -0.914491 0.455973 0.458816 -0.915032 0.458326 0.461727 -0.913736 0.458334 0.457355 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 8.9357 0.5412 0.5391 0.5427 8.9144 0.5433 8.9142 0.5385 0.5412 0.5417 8.9141 0.5413 8.9145 0.5440 0.5412 8.9150 0.5417 0.5383 8.9137 0.5417 0.5426 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 -0.9357 0.4588 0.4609 0.4573 -0.9144 0.4567 -0.9142 0.4615 0.4588 0.4583 -0.9141 0.4587 -0.9145 0.4560 0.4588 -0.9150 0.4583 0.4617 -0.9137 0.4583 0.4574 1.6544 0.8165 0.8138 0.8178 1.6258 0.8188 1.6278 0.8119 0.7734 0.7743 1.6264 0.7737 1.6252 0.8197 0.7734 1.6267 0.7741 0.8118 1.6277 0.7742 0.8179 1.6544 0.8165 0.8138 0.8178 1.6258 0.8188 1.6278 0.8119 0.7734 0.7743 1.6264 0.7737 1.6252 0.8197 0.7734 1.6267 0.7741 0.8118 1.6277 0.7742 0.8179 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6507 0.6483 0.1469 0.1476 0.1623 0.1640 0.6593 0.1581 0.6606 0.7754 0.1595 0.1578 0.6639 0.7755 0.7755 0.6611 0.7755 0.1581 0.7757 0.6626 0.7753 0.6582 0 1 0 2 0 7 0 17 1 10 2 18 3 10 3 12 4 5 4 8 4 20 5 6 6 7 6 9 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.006549872 -533.956768227124 0.41947 0.00099 0.42046 -0.67082 -0.00988 -0.68070 0.71557 0.02036 0.73593 1.08708 2.76313 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:-.2787,-.291,-.2018;.5863,-.4724,.2329;-.4014,.6843,-.1292;2.6075,-.9603,-.0886;-2.6826,1.7672,1.9977;-2.5942,.7929,1.8961;-2.2656,-.9023,1.576;-1.5414,-.7721,.9248;-3.5037,1.9826,1.5444;-1.8204,-1.2184,2.3683;2.2103,-.8059,.7983;2.1858,-1.6771,1.2063;3.1121,-1.1821,-1.7541;2.2281,-1.0885,-2.1745;3.571,-.3664,-1.9786;.5699,-.8828,-2.7311;.2709,-1.7802,-2.9065;.185,-.6628,-1.8539;-.7397,2.3697,.1806;.0295,2.6483,.6873;-1.4428,2.2337,.856; 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 364.8227378170 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 3.451e-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 0.004 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:-.2787,-.291,-.2018;.5863,-.4724,.2329;-.4014,.6843,-.1292;2.6075,-.9603,-.0886;-2.6826,1.7672,1.9977;-2.5942,.7929,1.8961;-2.2656,-.9023,1.576;-1.5414,-.7721,.9248;-3.5037,1.9826,1.5444;-1.8204,-1.2184,2.3683;2.2103,-.8059,.7983;2.1858,-1.6771,1.2063;3.1121,-1.1821,-1.7541;2.2281,-1.0885,-2.1745;3.571,-.3664,-1.9786;.5699,-.8828,-2.7311;.2709,-1.7802,-2.9065;.185,-.6628,-1.8539;-.7397,2.3697,.1806;.0295,2.6483,.6873;-1.4428,2.2337,.856; 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 1539 GEPOL Volume 822.8856 GEPOL Surface-area 680.2523 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00581599 364.82273782 -898.82855381 -1462.67296027 563.84440647 -0.06249457 -1064.69011885 530.68430286 2.00625892 35.000017398836 35.000017398836 70.000034797672 -35.080699434190 -3.125527412073 -38.206226846264 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 -530.0570 -530.0515 -530.0487 -530.0479 -530.0461 -530.0439 -530.0409 -30.4825 -30.2875 -29.9797 -29.9745 -29.9481 -29.6779 -29.4195 -16.1165 -15.8888 -15.8044 -15.7828 -15.7687 -15.7152 -15.6920 -13.1984 -12.8618 -12.3593 -12.3288 -12.2814 -11.9042 -11.6146 -10.0219 -10.0031 -9.9901 -9.9860 -9.9791 -9.9042 -9.7769 3.2790 3.9714 4.7937 4.8556 5.1027 5.4594 6.6111 7.9293 8.3833 8.8014 8.9235 9.4079 9.6405 9.9357 22.3301 22.7696 23.6862 23.8970 23.9972 24.0497 24.3860 25.2967 25.4832 25.6128 25.8997 26.1297 26.7451 26.8393 27.4729 27.8428 28.0129 28.1283 29.2152 29.6419 30.4769 31.3868 31.4477 31.5645 31.6606 32.1915 32.9862 33.4535 33.6619 34.1295 34.4015 34.7318 36.3977 38.6127 39.7056 45.8961 47.6383 48.1429 48.1926 48.3129 48.3517 48.3859 48.5440 48.6274 48.6578 48.6822 48.6936 48.7363 48.8014 49.1997 49.2334 49.2728 49.3159 49.4277 49.5103 50.3582 50.8596 53.0860 53.2002 53.9761 54.0263 54.2803 55.3547 68.1183 68.5486 68.8183 68.9193 69.0129 69.0677 71.9188 73.9925 74.3112 74.5448 74.6067 74.6808 74.8612 75.5995 686.1798 689.0553 693.1041 693.2791 694.0878 695.2370 697.0157 -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 -0.935627 0.458903 0.460932 0.457264 -0.914397 0.456682 -0.914208 0.461503 0.458796 0.458280 -0.914076 0.458701 -0.914435 0.455987 0.458788 -0.915045 0.458372 0.461693 -0.913733 0.458304 0.457316 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 8.9356 0.5411 0.5391 0.5427 8.9144 0.5433 8.9142 0.5385 0.5412 0.5417 8.9141 0.5413 8.9144 0.5440 0.5412 8.9150 0.5416 0.5383 8.9137 0.5417 0.5427 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 -0.9356 0.4589 0.4609 0.4573 -0.9144 0.4567 -0.9142 0.4615 0.4588 0.4583 -0.9141 0.4587 -0.9144 0.4560 0.4588 -0.9150 0.4584 0.4617 -0.9137 0.4583 0.4573 1.6546 0.8165 0.8138 0.8178 1.6258 0.8188 1.6278 0.8120 0.7734 0.7743 1.6265 0.7737 1.6253 0.8197 0.7734 1.6267 0.7740 0.8118 1.6277 0.7742 0.8179 1.6546 0.8165 0.8138 0.8178 1.6258 0.8188 1.6278 0.8120 0.7734 0.7743 1.6265 0.7737 1.6253 0.8197 0.7734 1.6267 0.7740 0.8118 1.6277 0.7742 0.8179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6505 0.6483 0.1472 0.1475 0.1624 0.1639 0.6594 0.1581 0.6605 0.7754 0.1596 0.1579 0.6637 0.7756 0.7755 0.6612 0.7755 0.1580 0.7757 0.6628 0.7753 0.6583 0 1 0 2 0 7 0 17 1 10 2 18 3 10 3 12 4 5 4 8 4 20 5 6 6 7 6 9 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.006551913 -533.956760600137 0.42342 0.00222 0.42564 -0.66759 -0.01060 -0.67818 0.71042 0.01948 0.72991 1.08345 2.75391 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:-.2787,-.288,-.2054;.5863,-.4698,.2294;-.403,.6871,-.1319;2.6057,-.9673,-.0882;-2.6824,1.7655,2.0014;-2.5928,.7914,1.898;-2.2583,-.9012,1.5764;-1.5337,-.7704,.9251;-3.5056,1.9804,1.5522;-1.8136,-1.216,2.3695;2.2081,-.8082,.7976;2.1736,-1.6786,1.206;3.1136,-1.1869,-1.7528;2.2307,-1.0879,-2.1741;3.5751,-.3719,-1.9727;.5746,-.8834,-2.7323;.2718,-1.7795,-2.9095;.1854,-.6605,-1.8577;-.7465,2.3715,.1793;.0226,2.6551,.6832;-1.4473,2.235,.8568; 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 364.8505123830 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 3.447e-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 0.009 sec Total time needed 0.014 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:-.2787,-.288,-.2054;.5863,-.4698,.2294;-.403,.6871,-.1319;2.6057,-.9673,-.0882;-2.6824,1.7655,2.0014;-2.5928,.7914,1.898;-2.2583,-.9012,1.5764;-1.5337,-.7704,.9251;-3.5056,1.9804,1.5522;-1.8136,-1.216,2.3695;2.2081,-.8082,.7976;2.1736,-1.6786,1.206;3.1136,-1.1869,-1.7528;2.2307,-1.0879,-2.1741;3.5751,-.3719,-1.9727;.5746,-.8834,-2.7323;.2718,-1.7795,-2.9095;.1854,-.6605,-1.8577;-.7465,2.3715,.1793;.0226,2.6551,.6832;-1.4473,2.235,.8568; 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 1538 GEPOL Volume 822.7691 GEPOL Surface-area 680.1729 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00583272 364.85051238 -898.85634510 -1462.72862456 563.87227946 -0.06248334 -1064.69160009 530.68576738 2.00625618 35.000018996735 35.000018996735 70.000037993470 -35.080892972536 -3.125586960501 -38.206479933037 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 -530.0581 -530.0488 -530.0483 -530.0455 -530.0452 -530.0426 -530.0412 -30.4829 -30.2883 -29.9781 -29.9739 -29.9493 -29.6778 -29.4187 -16.1174 -15.8901 -15.8042 -15.7846 -15.7682 -15.7162 -15.6958 -13.1962 -12.8621 -12.3588 -12.3279 -12.2807 -11.9032 -11.6132 -10.0213 -10.0031 -9.9898 -9.9850 -9.9791 -9.9046 -9.7764 3.2800 3.9740 4.7905 4.8587 5.1042 5.4620 6.6106 7.9343 8.3888 8.8027 8.9237 9.4139 9.6429 9.9385 22.3361 22.7703 23.6858 23.8994 24.0019 24.0547 24.3791 25.2939 25.4819 25.6132 25.8949 26.1299 26.7449 26.8365 27.4701 27.8417 28.0129 28.1263 29.2104 29.6381 30.4832 31.3921 31.4467 31.5656 31.6672 32.2005 32.9897 33.4596 33.6627 34.1346 34.3984 34.7344 36.3923 38.6008 39.7046 45.8981 47.6448 48.1453 48.1943 48.3168 48.3542 48.3876 48.5442 48.6274 48.6600 48.6823 48.6926 48.7358 48.8022 49.1995 49.2357 49.2698 49.3139 49.4274 49.5095 50.3611 50.8620 53.0807 53.1987 53.9730 54.0223 54.2713 55.3572 68.1250 68.5564 68.8487 68.9369 69.0130 69.0836 71.9164 73.9896 74.3311 74.5390 74.6159 74.6915 74.8678 75.5947 686.1815 689.0658 693.1018 693.2818 694.0983 695.2470 697.0198 -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 -0.935644 0.459003 0.461008 0.457279 -0.914489 0.456754 -0.914415 0.461615 0.458717 0.458176 -0.913966 0.458646 -0.914517 0.456077 0.458700 -0.914935 0.458414 0.461801 -0.913758 0.458245 0.457288 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 8.9356 0.5410 0.5390 0.5427 8.9145 0.5432 8.9144 0.5384 0.5413 0.5418 8.9140 0.5414 8.9145 0.5439 0.5413 8.9149 0.5416 0.5382 8.9138 0.5418 0.5427 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 -0.9356 0.4590 0.4610 0.4573 -0.9145 0.4568 -0.9144 0.4616 0.4587 0.4582 -0.9140 0.4586 -0.9145 0.4561 0.4587 -0.9149 0.4584 0.4618 -0.9138 0.4582 0.4573 1.6547 0.8164 0.8138 0.8178 1.6257 0.8188 1.6275 0.8119 0.7735 0.7744 1.6266 0.7737 1.6252 0.8196 0.7735 1.6269 0.7740 0.8116 1.6276 0.7742 0.8180 1.6547 0.8164 0.8138 0.8178 1.6257 0.8188 1.6275 0.8119 0.7735 0.7744 1.6266 0.7737 1.6252 0.8196 0.7735 1.6269 0.7740 0.8116 1.6276 0.7742 0.8180 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6502 0.6484 0.1478 0.1473 0.1626 0.1638 0.6593 0.1582 0.6602 0.7754 0.1597 0.1581 0.6630 0.7756 0.7756 0.6610 0.7756 0.1581 0.7757 0.6628 0.7754 0.6582 0 1 0 2 0 7 0 17 1 10 2 18 3 10 3 12 4 5 4 8 4 20 5 6 6 7 6 9 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.006552817 -533.956755625632 0.41147 0.00314 0.41461 -0.65870 -0.01121 -0.66991 0.71428 0.01761 0.73188 1.07533 2.73327 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:-.2794,-.2821,-.2107;.5849,-.4658,.225;-.4051,.6926,-.1354;2.6046,-.9704,-.0852;-2.6821,1.7637,2.0068;-2.5881,.7898,1.9036;-2.248,-.8996,1.5792;-1.5281,-.7674,.9223;-3.5088,1.9751,1.5624;-1.7987,-1.2126,2.3703;2.2021,-.8124,.7985;2.1571,-1.6841,1.2032;3.1158,-1.1935,-1.7483;2.2342,-1.0964,-2.1725;3.5777,-.3787,-1.9677;.5817,-.8822,-2.7345;.2755,-1.7762,-2.9166;.1876,-.6595,-1.862;-.7554,2.3754,.1772;.0132,2.6635,.6792;-1.455,2.2373,.8555; 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 364.8757298633 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 3.446e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.2794,-.2821,-.2107;.5849,-.4658,.225;-.4051,.6926,-.1354;2.6046,-.9704,-.0852;-2.6821,1.7637,2.0068;-2.5881,.7898,1.9036;-2.248,-.8996,1.5792;-1.5281,-.7674,.9223;-3.5088,1.9751,1.5624;-1.7987,-1.2126,2.3703;2.2021,-.8124,.7985;2.1571,-1.6841,1.2032;3.1158,-1.1935,-1.7483;2.2342,-1.0964,-2.1725;3.5777,-.3787,-1.9677;.5817,-.8822,-2.7345;.2755,-1.7762,-2.9166;.1876,-.6595,-1.862;-.7554,2.3754,.1772;.0132,2.6635,.6792;-1.455,2.2373,.8555; 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 1539 GEPOL Volume 822.6588 GEPOL Surface-area 680.2254 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00589133 364.87572986 -898.88162120 -1462.78137203 563.89975083 -0.06244371 -1064.69168252 530.68579119 2.00625624 35.000020243075 35.000020243075 70.000040486151 -35.080948602972 -3.125635339533 -38.206583942505 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 -530.0579 -530.0476 -530.0468 -530.0457 -530.0435 -530.0430 -530.0393 -30.4824 -30.2872 -29.9764 -29.9736 -29.9473 -29.6756 -29.4167 -16.1203 -15.8917 -15.8066 -15.7867 -15.7705 -15.7201 -15.7037 -13.1933 -12.8605 -12.3563 -12.3246 -12.2789 -11.8988 -11.6094 -10.0207 -10.0033 -9.9910 -9.9836 -9.9780 -9.9020 -9.7750 3.2802 3.9757 4.7860 4.8639 5.1051 5.4652 6.6110 7.9387 8.3924 8.8037 8.9226 9.4164 9.6438 9.9426 22.3427 22.7663 23.6888 23.8978 24.0061 24.0612 24.3763 25.2829 25.4763 25.6077 25.8883 26.1274 26.7386 26.8367 27.4616 27.8301 28.0122 28.1267 29.2064 29.6321 30.4823 31.3908 31.4449 31.5665 31.6686 32.2045 32.9915 33.4604 33.6585 34.1403 34.4062 34.7396 36.3990 38.6113 39.7153 45.9019 47.6498 48.1486 48.1983 48.3204 48.3585 48.3925 48.5451 48.6252 48.6625 48.6826 48.6912 48.7344 48.8012 49.2016 49.2390 49.2656 49.3153 49.4310 49.5122 50.3591 50.8586 53.0739 53.1970 53.9739 54.0208 54.2664 55.3620 68.1283 68.5614 68.8380 68.9277 69.0025 69.0728 71.9264 73.9945 74.3242 74.5437 74.6505 74.7111 74.8758 75.6074 686.1827 689.0689 693.0940 693.2824 694.1041 695.2526 697.0251 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 -0.935830 0.459123 0.461059 0.457337 -0.914668 0.456803 -0.914621 0.461655 0.458688 0.458185 -0.913914 0.458726 -0.914568 0.456122 0.458689 -0.914839 0.458477 0.461851 -0.913773 0.458237 0.457260 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 8.9358 0.5409 0.5389 0.5427 8.9147 0.5432 8.9146 0.5383 0.5413 0.5418 8.9139 0.5413 8.9146 0.5439 0.5413 8.9148 0.5415 0.5381 8.9138 0.5418 0.5427 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 -0.9358 0.4591 0.4611 0.4573 -0.9147 0.4568 -0.9146 0.4617 0.4587 0.4582 -0.9139 0.4587 -0.9146 0.4561 0.4587 -0.9148 0.4585 0.4619 -0.9138 0.4582 0.4573 1.6544 0.8162 0.8138 0.8178 1.6255 0.8187 1.6273 0.8120 0.7735 0.7744 1.6268 0.7736 1.6252 0.8196 0.7735 1.6271 0.7739 0.8115 1.6275 0.7742 0.8180 1.6544 0.8162 0.8138 0.8178 1.6255 0.8187 1.6273 0.8120 0.7735 0.7744 1.6268 0.7736 1.6252 0.8196 0.7735 1.6271 0.7739 0.8115 1.6275 0.7742 0.8180 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6497 0.6484 0.1484 0.1470 0.1629 0.1638 0.6593 0.1583 0.6599 0.7755 0.1598 0.1584 0.6624 0.7755 0.7755 0.6610 0.7756 0.1581 0.7756 0.6630 0.7754 0.6582 0 1 0 2 0 7 0 17 1 10 2 18 3 10 3 12 4 5 4 8 4 20 5 6 6 7 6 9 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.006554226 -533.956793281292 0.40061 0.00519 0.40581 -0.65859 -0.01221 -0.67080 0.70420 0.01573 0.71993 1.06440 2.70549 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:-.2805,-.2725,-.2202;.5827,-.4564,.2178;-.4097,.7015,-.1427;2.5987,-.9778,-.0821;-2.6822,1.7594,2.016;-2.5813,.7864,1.9095;-2.2322,-.8991,1.5828;-1.518,-.7614,.9207;-3.5132,1.9668,1.5775;-1.7764,-1.2083,2.3716;2.1922,-.8189,.7997;2.1333,-1.6917,1.2008;3.1174,-1.2054,-1.7426;2.2376,-1.1018,-2.1699;3.5859,-.3928,-1.958;.5902,-.8817,-2.7414;.2803,-1.7749,-2.9194;.1957,-.6519,-1.8711;-.7697,2.3821,.174;-.0002,2.6762,.6713;-1.4647,2.2383,.8562; 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 364.8516959408 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 3.439e-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:-.2805,-.2725,-.2202;.5827,-.4564,.2178;-.4097,.7015,-.1427;2.5987,-.9778,-.0821;-2.6822,1.7594,2.016;-2.5813,.7864,1.9095;-2.2322,-.8991,1.5828;-1.518,-.7614,.9207;-3.5132,1.9668,1.5775;-1.7764,-1.2083,2.3716;2.1922,-.8189,.7997;2.1333,-1.6917,1.2008;3.1174,-1.2054,-1.7426;2.2376,-1.1018,-2.1699;3.5859,-.3928,-1.958;.5902,-.8817,-2.7414;.2803,-1.7749,-2.9194;.1957,-.6519,-1.8711;-.7697,2.3821,.174;-.0002,2.6762,.6713;-1.4647,2.2383,.8562; 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 1541 GEPOL Volume 822.6879 GEPOL Surface-area 680.4031 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00591368 364.85169594 -898.85760962 -1462.72128087 563.86367125 -0.06257889 -1064.68985493 530.68394124 2.00625979 35.000022429450 35.000022429450 70.000044858900 -35.080743972542 -3.125632454588 -38.206376427130 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 -530.0582 -530.0504 -530.0489 -530.0461 -530.0448 -530.0439 -530.0387 -30.4823 -30.2864 -29.9793 -29.9726 -29.9444 -29.6737 -29.4158 -16.1248 -15.8949 -15.8108 -15.7881 -15.7720 -15.7218 -15.7105 -13.1877 -12.8570 -12.3528 -12.3222 -12.2775 -11.8976 -11.6112 -10.0180 -10.0055 -9.9911 -9.9832 -9.9764 -9.9035 -9.7770 3.2769 3.9751 4.7791 4.8718 5.1025 5.4674 6.6089 7.9377 8.3931 8.8068 8.9211 9.4189 9.6419 9.9476 22.3510 22.7652 23.6996 23.9016 24.0132 24.0664 24.3788 25.2732 25.4751 25.6025 25.8803 26.1238 26.7339 26.8362 27.4528 27.8263 28.0110 28.1139 29.1966 29.6292 30.4800 31.3906 31.4508 31.5691 31.6771 32.2128 32.9851 33.4610 33.6576 34.1539 34.4198 34.7373 36.4198 38.6170 39.7208 45.8994 47.6604 48.1508 48.2018 48.3217 48.3604 48.3976 48.5470 48.6236 48.6655 48.6837 48.6897 48.7297 48.8018 49.2003 49.2429 49.2650 49.3157 49.4362 49.5143 50.3577 50.8549 53.0640 53.2021 53.9774 54.0172 54.2663 55.3719 68.1302 68.5664 68.8372 68.9290 68.9818 69.0720 71.9411 74.0210 74.3303 74.5359 74.6378 74.7036 74.8945 75.6054 686.1782 689.0792 693.0960 693.2888 694.1147 695.2588 697.0254 -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 -0.936049 0.459248 0.461088 0.457355 -0.914926 0.456890 -0.914799 0.461672 0.458664 0.458199 -0.913774 0.458788 -0.914723 0.456161 0.458713 -0.914501 0.458625 0.461803 -0.913845 0.458267 0.457145 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 8.9360 0.5408 0.5389 0.5426 8.9149 0.5431 8.9148 0.5383 0.5413 0.5418 8.9138 0.5412 8.9147 0.5438 0.5413 8.9145 0.5414 0.5382 8.9138 0.5417 0.5429 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 -0.9360 0.4592 0.4611 0.4574 -0.9149 0.4569 -0.9148 0.4617 0.4587 0.4582 -0.9138 0.4588 -0.9147 0.4562 0.4587 -0.9145 0.4586 0.4618 -0.9138 0.4583 0.4571 1.6542 0.8161 0.8138 0.8178 1.6252 0.8187 1.6271 0.8121 0.7736 0.7744 1.6270 0.7736 1.6250 0.8195 0.7735 1.6276 0.7738 0.8116 1.6274 0.7742 0.8182 1.6542 0.8161 0.8138 0.8178 1.6252 0.8187 1.6271 0.8121 0.7736 0.7744 1.6270 0.7736 1.6250 0.8195 0.7735 1.6276 0.7738 0.8116 1.6274 0.7742 0.8182 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.6491 0.6485 0.1492 0.1465 0.1632 0.1636 0.6592 0.1583 0.6594 0.7755 0.1599 0.1588 0.6617 0.7755 0.7754 0.6607 0.7756 0.1583 0.7755 0.6635 0.7754 0.6582 0 1 0 2 0 7 0 17 1 10 2 18 3 10 3 12 4 5 4 8 4 20 5 6 6 7 6 9 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.006556928 -533.956804157459 0.39989 0.00794 0.40783 -0.64549 -0.01431 -0.65979 0.70373 0.01311 0.71685 1.05618 2.68460 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:-.2805,-.2725,-.2202;.5827,-.4564,.2178;-.4097,.7015,-.1427;2.5987,-.9778,-.0821;-2.6822,1.7594,2.016;-2.5813,.7864,1.9095;-2.2322,-.8991,1.5828;-1.518,-.7614,.9207;-3.5132,1.9668,1.5775;-1.7764,-1.2083,2.3716;2.1922,-.8189,.7997;2.1333,-1.6917,1.2008;3.1174,-1.2054,-1.7426;2.2376,-1.1018,-2.1699;3.5859,-.3928,-1.958;.5902,-.8817,-2.7414;.2803,-1.7749,-2.9194;.1957,-.6519,-1.8711;-.7697,2.3821,.174;-.0002,2.6762,.6713;-1.4647,2.2383,.8562; 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 364.8516959408 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 3.439e-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:-.2805,-.2725,-.2202;.5827,-.4564,.2178;-.4097,.7015,-.1427;2.5987,-.9778,-.0821;-2.6822,1.7594,2.016;-2.5813,.7864,1.9095;-2.2322,-.8991,1.5828;-1.518,-.7614,.9207;-3.5132,1.9668,1.5775;-1.7764,-1.2083,2.3716;2.1922,-.8189,.7997;2.1333,-1.6917,1.2008;3.1174,-1.2054,-1.7426;2.2376,-1.1018,-2.1699;3.5859,-.3928,-1.958;.5902,-.8817,-2.7414;.2803,-1.7749,-2.9194;.1957,-.6519,-1.8711;-.7697,2.3821,.174;-.0002,2.6762,.6713;-1.4647,2.2383,.8562; 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 1541 GEPOL Volume 822.6879 GEPOL Surface-area 680.4031 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00590285 364.85169594 -898.85759879 -1462.72070569 563.86310690 -0.06257865 -1064.68916679 530.68326395 2.00626106 35.000022430595 35.000022430595 70.000044861189 -35.080724435373 -3.125631829668 -38.206356265041 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 -530.0565 -530.0510 -530.0492 -530.0466 -530.0433 -530.0419 -530.0364 -30.4820 -30.2859 -29.9800 -29.9726 -29.9432 -29.6732 -29.4155 -16.1248 -15.8944 -15.8111 -15.7873 -15.7717 -15.7217 -15.7103 -13.1875 -12.8568 -12.3518 -12.3223 -12.2778 -11.8970 -11.6111 -10.0180 -10.0054 -9.9907 -9.9830 -9.9755 -9.9031 -9.7766 3.2769 3.9752 4.7790 4.8718 5.1028 5.4676 6.6088 7.9379 8.3936 8.8068 8.9212 9.4190 9.6420 9.9479 22.3511 22.7653 23.6998 23.9017 24.0132 24.0666 24.3788 25.2733 25.4753 25.6028 25.8802 26.1240 26.7343 26.8363 27.4531 27.8266 28.0110 28.1141 29.1969 29.6293 30.4798 31.3914 31.4512 31.5692 31.6769 32.2132 32.9856 33.4611 33.6583 34.1538 34.4199 34.7376 36.4200 38.6170 39.7212 45.8998 47.6606 48.1511 48.2023 48.3214 48.3603 48.3983 48.5475 48.6234 48.6658 48.6843 48.6903 48.7294 48.8017 49.2004 49.2432 49.2648 49.3159 49.4368 49.5145 50.3578 50.8552 53.0641 53.2023 53.9778 54.0177 54.2661 55.3722 68.1303 68.5668 68.8378 68.9294 68.9815 69.0721 71.9414 74.0213 74.3307 74.5355 74.6384 74.7040 74.8942 75.6058 686.1790 689.0804 693.0950 693.2882 694.1172 695.2602 697.0262 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 -0.936022 0.459241 0.461079 0.457344 -0.914898 0.456885 -0.914828 0.461685 0.458649 0.458203 -0.913770 0.458785 -0.914650 0.456135 0.458688 -0.914561 0.458651 0.461823 -0.913824 0.458260 0.457126 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 8.9360 0.5408 0.5389 0.5427 8.9149 0.5431 8.9148 0.5383 0.5414 0.5418 8.9138 0.5412 8.9147 0.5439 0.5413 8.9146 0.5413 0.5382 8.9138 0.5417 0.5429 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 -0.9360 0.4592 0.4611 0.4573 -0.9149 0.4569 -0.9148 0.4617 0.4586 0.4582 -0.9138 0.4588 -0.9147 0.4561 0.4587 -0.9146 0.4587 0.4618 -0.9138 0.4583 0.4571 1.6542 0.8161 0.8138 0.8178 1.6252 0.8187 1.6271 0.8121 0.7736 0.7743 1.6270 0.7736 1.6251 0.8195 0.7735 1.6276 0.7738 0.8115 1.6274 0.7742 0.8182 1.6542 0.8161 0.8138 0.8178 1.6252 0.8187 1.6271 0.8121 0.7736 0.7743 1.6270 0.7736 1.6251 0.8195 0.7735 1.6276 0.7738 0.8115 1.6274 0.7742 0.8182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6491 0.6485 0.1492 0.1465 0.1632 0.1636 0.6592 0.1584 0.6594 0.7755 0.1599 0.1588 0.6617 0.7755 0.7754 0.6607 0.7756 0.1583 0.7754 0.6635 0.7754 0.6582 0 1 0 2 0 7 0 17 1 10 2 18 3 10 3 12 4 5 4 8 4 20 5 6 6 7 6 9 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.006556928 -533.956793319439 0.39989 0.00808 0.40797 -0.64549 -0.01444 -0.65993 0.70373 0.01311 0.71685 1.05632 2.68495