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:-.7491,1.8082,-.8005;-.237,2.048,.0139;-1.2044,2.609,-1.0773;.2923,.9258,-1.931;-.1774,-1.9531,-1.2793;-.9262,-1.5763,-.783;-2.0294,-.4023,.1989;-2.9896,-.3543,.1621;.1575,-1.193,-1.8032;-1.7048,.437,-.1881;.8394,.3287,-2.4843;1.7027,.3159,-2.0416;1.6556,-1.7975,.7178;1.0328,-1.9163,-.0436;1.7442,-2.6742,1.1219;-.0196,-.2907,2.2669;.6258,-.8484,1.7742;-.8331,-.3749,1.7453;.5893,2.2165,1.474;1.5241,2.21,1.2441;.4132,1.3115,1.8283; 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 392.3599178726 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 3.220e-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:-.7491,1.8082,-.8005;-.237,2.048,.0139;-1.2044,2.609,-1.0773;.2923,.9258,-1.931;-.1774,-1.9531,-1.2793;-.9262,-1.5763,-.783;-2.0294,-.4023,.1989;-2.9896,-.3543,.1621;.1575,-1.193,-1.8032;-1.7048,.437,-.1881;.8394,.3287,-2.4843;1.7027,.3159,-2.0416;1.6556,-1.7975,.7178;1.0328,-1.9163,-.0436;1.7442,-2.6742,1.1219;-.0196,-.2907,2.2669;.6258,-.8484,1.7742;-.8331,-.3749,1.7453;.5893,2.2165,1.474;1.5241,2.21,1.2441;.4132,1.3115,1.8283; 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 819.0788 GEPOL Surface-area 658.6781 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01013158 392.35991787 -926.37004945 -1517.56667660 591.19662715 -0.06150576 -1064.63609307 530.62596149 2.00637769 35.000054073165 35.000054073165 70.000108146330 -35.073273313940 -3.126857693289 -38.200131007229 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 -530.3708 -530.2505 -530.0810 -530.0755 -529.9935 -529.8341 -529.8305 -30.5700 -30.1696 -30.1076 -30.0561 -29.7606 -29.6157 -29.3636 -16.3853 -16.0123 -15.8644 -15.8131 -15.7364 -15.5987 -15.5480 -13.2770 -12.7774 -12.5470 -12.3007 -12.1257 -11.9438 -11.4727 -10.2631 -10.1061 -10.0328 -9.9310 -9.8589 -9.7652 -9.7278 2.9261 4.4074 4.4650 4.7764 5.2729 6.4676 6.6691 7.8675 8.5493 8.8050 9.1380 9.1570 9.3101 10.0582 22.3363 22.7063 23.0635 23.3191 23.4986 24.5205 24.8656 25.1938 25.3566 25.9682 26.1607 26.3887 26.7341 27.2582 27.6632 27.9162 28.1737 28.6575 29.4708 29.8177 30.5877 30.8127 31.2048 31.9498 32.0372 32.2428 33.0852 33.3226 33.6053 34.6985 35.2751 35.2897 37.9148 38.6048 39.8431 45.6213 47.9756 48.1377 48.2784 48.3427 48.4027 48.4315 48.4778 48.5611 48.6755 48.7696 48.8389 48.9374 49.0117 49.0465 49.2038 49.3586 49.4576 49.5349 50.1592 51.2474 51.9687 52.9797 53.3581 53.6333 54.1300 54.9451 55.5972 67.9349 68.4061 68.9049 69.2602 69.5126 69.7921 70.2514 73.5114 74.1746 74.4659 74.6183 74.9023 75.2036 75.4393 685.8619 691.2092 691.7186 692.6910 695.1150 695.5206 696.4484 -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 -0.898017 0.471829 0.472046 0.462869 -0.941175 0.449785 -0.899339 0.467593 0.448682 0.466914 -0.912497 0.456854 -0.919480 0.454413 0.457206 -0.940618 0.451546 0.447326 -0.915716 0.459611 0.460168 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 8.8980 0.5282 0.5280 0.5371 8.9412 0.5502 8.8993 0.5324 0.5513 0.5331 8.9125 0.5431 8.9195 0.5456 0.5428 8.9406 0.5485 0.5527 8.9157 0.5404 0.5398 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 -0.8980 0.4718 0.4720 0.4629 -0.9412 0.4498 -0.8993 0.4676 0.4487 0.4669 -0.9125 0.4569 -0.9195 0.4544 0.4572 -0.9406 0.4515 0.4473 -0.9157 0.4596 0.4602 1.6913 0.8026 0.7624 0.8087 1.6012 0.8191 1.6733 0.7672 0.8246 0.8024 1.6278 0.7762 1.6167 0.8227 0.7756 1.6012 0.8245 0.8177 1.6288 0.7732 0.8163 1.6913 0.8026 0.7624 0.8087 1.6012 0.8191 1.6733 0.7672 0.8246 0.8024 1.6278 0.7762 1.6167 0.8227 0.7756 1.6012 0.8245 0.8177 1.6288 0.7732 0.8163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6218 0.7605 0.1326 0.1368 0.1779 0.6738 0.7040 0.6783 0.1707 0.1144 0.7648 0.6600 0.1023 0.1482 0.7761 0.6496 0.7762 0.1581 0.6673 0.7156 0.1716 0.7740 0.6453 0 1 0 2 0 3 0 9 1 18 3 10 4 5 4 8 4 13 5 6 6 7 6 9 6 17 8 10 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007464064 -533.957887559318 -0.51596 -0.15078 -0.66674 0.91594 0.30025 1.21618 -0.13737 -0.09630 -0.23367 1.40650 3.57504 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:-.7496,1.8069,-.8009;-.2416,2.0483,.0154;-1.2089,2.6058,-1.0782;.2989,.9346,-1.9326;-.1773,-1.955,-1.2803;-.9233,-1.5603,-.7947;-2.0308,-.4017,.2058;-2.9909,-.3573,.1662;.1755,-1.2056,-1.8054;-1.7076,.4342,-.1905;.8399,.3287,-2.4804;1.6991,.3213,-2.0449;1.6586,-1.8031,.7132;1.0127,-1.9211,-.0243;1.7332,-2.672,1.1207;-.0157,-.2957,2.2695;.6367,-.8347,1.7672;-.8273,-.3768,1.7429;.5899,2.2158,1.4731;1.5234,2.2044,1.2395;.4111,1.313,1.8337; 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 392.3555763634 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 3.225e-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:-.7496,1.8069,-.8009;-.2416,2.0483,.0154;-1.2089,2.6058,-1.0782;.2989,.9346,-1.9326;-.1773,-1.955,-1.2803;-.9233,-1.5603,-.7947;-2.0308,-.4017,.2058;-2.9909,-.3573,.1662;.1755,-1.2056,-1.8054;-1.7076,.4342,-.1905;.8399,.3287,-2.4804;1.6991,.3213,-2.0449;1.6586,-1.8031,.7132;1.0127,-1.9211,-.0243;1.7332,-2.672,1.1207;-.0157,-.2957,2.2695;.6367,-.8347,1.7672;-.8273,-.3768,1.7429;.5899,2.2158,1.4731;1.5234,2.2044,1.2395;.4111,1.313,1.8337; 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 1536 GEPOL Volume 818.8953 GEPOL Surface-area 658.6257 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01023255 392.35557636 -926.36580891 -1517.50628013 591.14047122 -0.06164302 -1064.66407716 530.65384461 2.00632500 35.000045916466 35.000045916466 70.000091832931 -35.077288278490 -3.127065350080 -38.204353628569 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 -530.3744 -530.2547 -530.0811 -530.0339 -529.9522 -529.8446 -529.8308 -30.5731 -30.1863 -30.1225 -30.0773 -29.7875 -29.6288 -29.3889 -16.3843 -16.0178 -15.8747 -15.8278 -15.7557 -15.6039 -15.5513 -13.2737 -12.7797 -12.5530 -12.3174 -12.1296 -11.9660 -11.4880 -10.2652 -10.1083 -10.0390 -9.9268 -9.8632 -9.7674 -9.7388 2.9329 4.4407 4.4788 4.7929 5.2971 6.4867 6.6865 7.8822 8.5552 8.8202 9.1228 9.1865 9.3039 10.0546 22.3553 22.6986 23.0955 23.3070 23.4924 24.5356 24.8817 25.2003 25.3951 25.9880 26.2255 26.4280 26.7592 27.2420 27.6862 27.9411 28.2106 28.6524 29.4769 29.7961 30.5632 30.8466 31.2196 31.9642 32.0804 32.2559 33.1088 33.3511 33.5843 34.7259 35.2756 35.3054 37.9491 38.6676 39.8592 45.6342 47.9858 48.1208 48.2603 48.3313 48.3829 48.4193 48.4617 48.5462 48.6793 48.7683 48.8373 48.9316 49.0056 49.0349 49.1936 49.3284 49.4514 49.5286 50.1533 51.2322 51.9956 52.9764 53.3342 53.6422 54.1248 54.9986 55.6160 68.0222 68.5380 68.9883 69.2811 69.5219 69.8514 70.2673 73.4572 74.3023 74.5173 74.7605 74.8165 75.2093 75.3999 685.8837 691.2494 691.7601 692.6669 695.1133 695.5317 696.4521 -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 -0.898056 0.471836 0.471985 0.462410 -0.940908 0.449370 -0.899054 0.467789 0.448976 0.467018 -0.912175 0.456612 -0.919080 0.453913 0.456753 -0.940543 0.451373 0.447375 -0.915332 0.459706 0.460032 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 8.8981 0.5282 0.5280 0.5376 8.9409 0.5506 8.8991 0.5322 0.5510 0.5330 8.9122 0.5434 8.9191 0.5461 0.5432 8.9405 0.5486 0.5526 8.9153 0.5403 0.5400 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 -0.8981 0.4718 0.4720 0.4624 -0.9409 0.4494 -0.8991 0.4678 0.4490 0.4670 -0.9122 0.4566 -0.9191 0.4539 0.4568 -0.9405 0.4514 0.4474 -0.9153 0.4597 0.4600 1.6913 0.8026 0.7625 0.8093 1.6014 0.8195 1.6738 0.7671 0.8244 0.8022 1.6280 0.7762 1.6168 0.8235 0.7758 1.6013 0.8246 0.8179 1.6293 0.7731 0.8163 1.6913 0.8026 0.7625 0.8093 1.6014 0.8195 1.6738 0.7671 0.8244 0.8022 1.6280 0.7762 1.6168 0.8235 0.7758 1.6013 0.8246 0.8179 1.6293 0.7731 0.8163 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6221 0.7605 0.1325 0.1367 0.1777 0.6749 0.7040 0.6792 0.1708 0.1149 0.7646 0.6600 0.1027 0.1474 0.7763 0.6505 0.7769 0.1571 0.6682 0.7152 0.1709 0.7738 0.6460 0 1 0 2 0 3 0 9 1 18 3 10 4 5 4 8 4 13 5 6 6 7 6 9 6 17 8 10 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007464397 -533.958089585962 -0.53176 -0.15152 -0.68328 0.95025 0.30139 1.25164 -0.15399 -0.09300 -0.24700 1.44723 3.67856 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:-.7507,1.8053,-.802;-.2415,2.0471,.0134;-1.2122,2.6035,-1.0781;.3004,.9341,-1.936;-.1766,-1.9549,-1.2801;-.9229,-1.5601,-.7956;-2.0302,-.4027,.2081;-2.9905,-.361,.1694;.1743,-1.2056,-1.8049;-1.7095,.4357,-.1847;.8456,.3296,-2.4806;1.7018,.3271,-2.0434;1.6595,-1.8055,.716;1.0226,-1.9117,-.0284;1.7158,-2.6771,1.1174;-.0152,-.2942,2.2702;.6353,-.8384,1.7731;-.8265,-.3771,1.7431;.5904,2.2167,1.4715;1.5229,2.2048,1.2341;.4135,1.3139,1.8325; 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 392.2978388930 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 3.229e-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:-.7507,1.8053,-.802;-.2415,2.0471,.0134;-1.2122,2.6035,-1.0781;.3004,.9341,-1.936;-.1766,-1.9549,-1.2801;-.9229,-1.5601,-.7956;-2.0302,-.4027,.2081;-2.9905,-.361,.1694;.1743,-1.2056,-1.8049;-1.7095,.4357,-.1847;.8456,.3296,-2.4806;1.7018,.3271,-2.0434;1.6595,-1.8055,.716;1.0226,-1.9117,-.0284;1.7158,-2.6771,1.1174;-.0152,-.2942,2.2702;.6353,-.8384,1.7731;-.8265,-.3771,1.7431;.5904,2.2167,1.4715;1.5229,2.2048,1.2341;.4135,1.3139,1.8325; 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 1534 GEPOL Volume 819.0212 GEPOL Surface-area 658.9021 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01019013 392.29783889 -926.30802902 -1517.37781205 591.06978303 -0.06167663 -1064.67803954 530.66784941 2.00629837 35.000049790855 35.000049790855 70.000099581709 -35.078961045981 -3.127084273860 -38.206045319842 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 -530.3729 -530.2543 -530.0812 -530.0366 -529.9558 -529.8417 -529.8294 -30.5734 -30.1939 -30.1291 -30.0840 -29.7985 -29.6356 -29.4004 -16.3833 -16.0156 -15.8840 -15.8324 -15.7646 -15.6032 -15.5521 -13.2725 -12.7823 -12.5574 -12.3242 -12.1327 -11.9739 -11.4921 -10.2619 -10.1112 -10.0386 -9.9334 -9.8690 -9.7697 -9.7398 2.9332 4.4452 4.4803 4.7991 5.3014 6.4918 6.6906 7.8823 8.5529 8.8150 9.1238 9.1840 9.3074 10.0562 22.3531 22.7043 23.1047 23.3089 23.4884 24.5205 24.8843 25.2112 25.4012 26.0007 26.2375 26.4327 26.7621 27.2479 27.6929 27.9475 28.2270 28.6426 29.4905 29.8084 30.5472 30.8490 31.2069 31.9616 32.0805 32.2519 33.0957 33.3451 33.5884 34.7521 35.2647 35.3217 37.9779 38.6581 39.8761 45.6309 47.9825 48.1174 48.2575 48.3251 48.3719 48.4173 48.4568 48.5373 48.6742 48.7646 48.8291 48.9294 49.0031 49.0303 49.1941 49.3271 49.4474 49.5309 50.1475 51.2465 51.9780 52.9844 53.3446 53.6481 54.1349 55.0200 55.6209 68.0258 68.5313 68.9928 69.2807 69.5319 69.8415 70.2614 73.4553 74.3032 74.5043 74.7240 74.9224 75.2074 75.3951 685.8853 691.2527 691.7567 692.6571 695.0976 695.5234 696.4413 -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 -0.898000 0.471723 0.471907 0.462284 -0.940808 0.449161 -0.898937 0.467808 0.448935 0.466948 -0.912407 0.456753 -0.918819 0.453762 0.456825 -0.940303 0.451361 0.447373 -0.915266 0.459694 0.460004 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 8.8980 0.5283 0.5281 0.5377 8.9408 0.5508 8.8989 0.5322 0.5511 0.5331 8.9124 0.5432 8.9188 0.5462 0.5432 8.9403 0.5486 0.5526 8.9153 0.5403 0.5400 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 -0.8980 0.4717 0.4719 0.4623 -0.9408 0.4492 -0.8989 0.4678 0.4489 0.4669 -0.9124 0.4568 -0.9188 0.4538 0.4568 -0.9403 0.4514 0.4474 -0.9153 0.4597 0.4600 1.6912 0.8027 0.7626 0.8094 1.6013 0.8198 1.6739 0.7671 0.8243 0.8022 1.6276 0.7760 1.6172 0.8239 0.7756 1.6015 0.8246 0.8179 1.6294 0.7731 0.8164 1.6912 0.8027 0.7626 0.8094 1.6013 0.8198 1.6739 0.7671 0.8243 0.8022 1.6276 0.7760 1.6172 0.8239 0.7756 1.6015 0.8246 0.8179 1.6294 0.7731 0.8164 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6223 0.7606 0.1322 0.1368 0.1776 0.6755 0.7044 0.6800 0.1700 0.1148 0.7646 0.6601 0.1030 0.1465 0.7763 0.6518 0.7770 0.1564 0.6690 0.7150 0.1707 0.7739 0.6463 0 1 0 2 0 3 0 9 1 18 3 10 4 5 4 8 4 13 5 6 6 7 6 9 6 17 8 10 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007462649 -533.958121660381 -0.55105 -0.15101 -0.70206 0.95421 0.29926 1.25347 -0.16186 -0.09005 -0.25190 1.45860 3.70747 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:-.7544,1.8034,-.8036;-.2451,2.046,.0114;-1.22,2.5999,-1.0776;.3047,.9358,-1.9393;-.1781,-1.9526,-1.2851;-.9215,-1.5558,-.7983;-2.0284,-.4037,.2151;-2.9889,-.3674,.1767;.1755,-1.203,-1.8064;-1.7119,.434,-.1828;.8548,.3352,-2.4823;1.7097,.3367,-2.0428;1.6635,-1.8133,.7162;1.0238,-1.9098,-.0259;1.692,-2.6851,1.1221;-.0131,-.2935,2.2727;.6389,-.8362,1.7772;-.8234,-.3783,1.7439;.5913,2.218,1.4681;1.5221,2.2026,1.2242;.4146,1.3163,1.8314; 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 392.0227005605 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 3.241e-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:-.7544,1.8034,-.8036;-.2451,2.046,.0114;-1.22,2.5999,-1.0776;.3047,.9358,-1.9393;-.1781,-1.9526,-1.2851;-.9215,-1.5558,-.7983;-2.0284,-.4037,.2151;-2.9889,-.3674,.1767;.1755,-1.203,-1.8064;-1.7119,.434,-.1828;.8548,.3352,-2.4823;1.7097,.3367,-2.0428;1.6635,-1.8133,.7162;1.0238,-1.9098,-.0259;1.692,-2.6851,1.1221;-.0131,-.2935,2.2727;.6389,-.8362,1.7772;-.8234,-.3783,1.7439;.5913,2.218,1.4681;1.5221,2.2026,1.2242;.4146,1.3163,1.8314; 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 1534 GEPOL Volume 819.5954 GEPOL Surface-area 659.8317 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01009431 392.02270056 -926.03279487 -1516.80656491 590.77377004 -0.06197076 -1064.68101638 530.67092207 2.00629236 35.000052197311 35.000052197311 70.000104394622 -35.078968016882 -3.126846696397 -38.205814713278 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 -530.3709 -530.2565 -530.0839 -530.0419 -529.9757 -529.8473 -529.8305 -30.5725 -30.1961 -30.1313 -30.0861 -29.8043 -29.6420 -29.4105 -16.3823 -16.0131 -15.8874 -15.8288 -15.7506 -15.6012 -15.5538 -13.2656 -12.7806 -12.5574 -12.3327 -12.1363 -11.9873 -11.5027 -10.2622 -10.1121 -10.0405 -9.9372 -9.8755 -9.7732 -9.7462 2.9271 4.4373 4.4755 4.7988 5.2965 6.4873 6.6858 7.8754 8.5429 8.8101 9.1010 9.1705 9.2907 10.0342 22.3487 22.7108 23.1256 23.3172 23.4842 24.5137 24.8906 25.2244 25.4130 26.0074 26.2523 26.4315 26.7665 27.2543 27.6957 27.9520 28.2505 28.6214 29.5013 29.8091 30.5185 30.8573 31.1718 31.9458 32.0615 32.2447 33.0723 33.3126 33.5664 34.7680 35.2373 35.3274 38.0111 38.6601 39.9112 45.6116 47.9746 48.1081 48.2505 48.3147 48.3599 48.4158 48.4548 48.5293 48.6775 48.7673 48.8282 48.9281 49.0026 49.0290 49.1961 49.3271 49.4463 49.5294 50.1382 51.2398 51.9565 52.9948 53.3432 53.6571 54.1402 55.0608 55.6381 68.0048 68.4881 68.9578 69.2754 69.5114 69.8018 70.2419 73.4338 74.2496 74.4709 74.7101 74.8465 75.1609 75.3628 685.8739 691.2328 691.7355 692.6443 695.0542 695.4953 696.4052 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 -0.897928 0.471542 0.471818 0.462083 -0.940531 0.448964 -0.898742 0.467893 0.448621 0.466976 -0.912488 0.456842 -0.918369 0.453286 0.456758 -0.939907 0.450987 0.447577 -0.915026 0.459711 0.459932 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 8.8979 0.5285 0.5282 0.5379 8.9405 0.5510 8.8987 0.5321 0.5514 0.5330 8.9125 0.5432 8.9184 0.5467 0.5432 8.9399 0.5490 0.5524 8.9150 0.5403 0.5401 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8979 0.4715 0.4718 0.4621 -0.9405 0.4490 -0.8987 0.4679 0.4486 0.4670 -0.9125 0.4568 -0.9184 0.4533 0.4568 -0.9399 0.4510 0.4476 -0.9150 0.4597 0.4599 1.6911 0.8029 0.7626 0.8095 1.6012 0.8199 1.6743 0.7670 0.8245 0.8022 1.6271 0.7759 1.6176 0.8244 0.7756 1.6019 0.8248 0.8179 1.6297 0.7731 0.8164 1.6911 0.8029 0.7626 0.8095 1.6012 0.8199 1.6743 0.7670 0.8245 0.8022 1.6271 0.7759 1.6176 0.8244 0.7756 1.6019 0.8248 0.8179 1.6297 0.7731 0.8164 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6227 0.7607 0.1315 0.1369 0.1773 0.6763 0.7047 0.6813 0.1687 0.1148 0.7645 0.6600 0.1036 0.1455 0.7763 0.6537 0.7772 0.1550 0.6707 0.7144 0.1701 0.7738 0.6469 0 1 0 2 0 3 0 9 1 18 3 10 4 5 4 8 4 13 5 6 6 7 6 9 6 17 8 10 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007456769 -533.958144855011 -0.58327 -0.15249 -0.73576 0.95599 0.29992 1.25592 -0.15696 -0.08621 -0.24317 1.47574 3.75103 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:-.7618,1.8011,-.8059;-.2515,2.0454,.0075;-1.2316,2.5957,-1.0779;.3116,.9434,-1.9421;-.1786,-1.9475,-1.2914;-.9202,-1.5487,-.8033;-2.0249,-.4071,.2229;-2.9857,-.3755,.1874;.1797,-1.1989,-1.8107;-1.7132,.432,-.1756;.8642,.3451,-2.4844;1.7188,.3466,-2.0418;1.6644,-1.8281,.7206;1.0279,-1.9142,-.0255;1.6665,-2.6993,1.131;-.0115,-.2911,2.2759;.6411,-.8335,1.7819;-.8207,-.3764,1.7456;.593,2.2198,1.4616;1.522,2.2009,1.2111;.4165,1.3196,1.828; 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 391.6731363044 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 3.258e-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:-.7618,1.8011,-.8059;-.2515,2.0454,.0075;-1.2316,2.5957,-1.0779;.3116,.9434,-1.9421;-.1786,-1.9475,-1.2914;-.9202,-1.5487,-.8033;-2.0249,-.4071,.2229;-2.9857,-.3755,.1874;.1797,-1.1989,-1.8107;-1.7132,.432,-.1756;.8642,.3451,-2.4844;1.7188,.3466,-2.0418;1.6644,-1.8281,.7206;1.0279,-1.9142,-.0255;1.6665,-2.6993,1.131;-.0115,-.2911,2.2759;.6411,-.8335,1.7819;-.8207,-.3764,1.7456;.593,2.2198,1.4616;1.522,2.2009,1.2111;.4165,1.3196,1.828; 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 1535 GEPOL Volume 820.0629 GEPOL Surface-area 660.6844 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00999413 391.67313630 -925.68313043 -1516.09704248 590.41391205 -0.06224656 -1064.67641575 530.66642162 2.00630070 35.000056446682 35.000056446682 70.000112893364 -35.078127985419 -3.126551859399 -38.204679844818 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 -530.3711 -530.2600 -530.0861 -530.0487 -529.9860 -529.8523 -529.8300 -30.5723 -30.1921 -30.1291 -30.0846 -29.8055 -29.6430 -29.4149 -16.3854 -16.0114 -15.8855 -15.8244 -15.7352 -15.6001 -15.5546 -13.2577 -12.7760 -12.5537 -12.3361 -12.1364 -11.9946 -11.5081 -10.2612 -10.1158 -10.0424 -9.9383 -9.8798 -9.7757 -9.7473 2.9208 4.4273 4.4686 4.7961 5.2873 6.4835 6.6775 7.8669 8.5306 8.7995 9.0717 9.1534 9.2759 10.0047 22.3572 22.7227 23.1444 23.3271 23.4906 24.5091 24.8950 25.2311 25.4210 26.0178 26.2559 26.4255 26.7612 27.2633 27.6921 27.9544 28.2664 28.5951 29.5207 29.7944 30.4892 30.8644 31.1314 31.9261 32.0162 32.2453 33.0477 33.2723 33.5510 34.7602 35.2024 35.3243 38.0439 38.6601 39.9327 45.5845 47.9725 48.0984 48.2470 48.3028 48.3571 48.4147 48.4544 48.5271 48.6796 48.7699 48.8339 48.9274 49.0030 49.0303 49.1956 49.3292 49.4462 49.5276 50.1348 51.2379 51.9377 53.0094 53.3520 53.6649 54.1520 55.0903 55.6388 67.9681 68.4237 68.8997 69.2685 69.5095 69.7566 70.2215 73.4262 74.2030 74.4145 74.6173 74.7769 75.1098 75.3102 685.8556 691.2015 691.7060 692.6397 695.0102 695.4421 696.3595 -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 -0.897755 0.471431 0.471775 0.461798 -0.940544 0.448851 -0.898481 0.468028 0.448281 0.467088 -0.912464 0.456892 -0.917879 0.452836 0.456647 -0.939565 0.450533 0.447786 -0.914785 0.459723 0.459805 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 8.8978 0.5286 0.5282 0.5382 8.9405 0.5511 8.8985 0.5320 0.5517 0.5329 8.9125 0.5431 8.9179 0.5472 0.5434 8.9396 0.5495 0.5522 8.9148 0.5403 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 -0.8978 0.4714 0.4718 0.4618 -0.9405 0.4489 -0.8985 0.4680 0.4483 0.4671 -0.9125 0.4569 -0.9179 0.4528 0.4566 -0.9396 0.4505 0.4478 -0.9148 0.4597 0.4598 1.6913 0.8029 0.7627 0.8097 1.6007 0.8201 1.6751 0.7669 0.8247 0.8021 1.6266 0.7759 1.6178 0.8247 0.7757 1.6022 0.8251 0.8179 1.6299 0.7730 0.8165 1.6913 0.8029 0.7627 0.8097 1.6007 0.8201 1.6751 0.7669 0.8247 0.8021 1.6266 0.7759 1.6178 0.8247 0.7757 1.6022 0.8251 0.8179 1.6299 0.7730 0.8165 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6233 0.7608 0.1309 0.1371 0.1768 0.6771 0.7046 0.6826 0.1672 0.1150 0.7644 0.6597 0.1044 0.1444 0.7764 0.6557 0.7774 0.1534 0.6726 0.7136 0.1695 0.7738 0.6476 0 1 0 2 0 3 0 9 1 18 3 10 4 5 4 8 4 13 5 6 6 7 6 9 6 17 8 10 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007446878 -533.958159264781 -0.60620 -0.15610 -0.76230 0.95967 0.30154 1.26121 -0.15238 -0.08314 -0.23552 1.49239 3.79335 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:-.7618,1.8011,-.8059;-.2515,2.0454,.0075;-1.2316,2.5957,-1.0779;.3116,.9434,-1.9421;-.1786,-1.9475,-1.2914;-.9202,-1.5487,-.8033;-2.0249,-.4071,.2229;-2.9857,-.3755,.1874;.1797,-1.1989,-1.8107;-1.7132,.432,-.1756;.8642,.3451,-2.4844;1.7188,.3466,-2.0418;1.6644,-1.8281,.7206;1.0279,-1.9142,-.0255;1.6665,-2.6993,1.131;-.0115,-.2911,2.2759;.6411,-.8335,1.7819;-.8207,-.3764,1.7456;.593,2.2198,1.4616;1.522,2.2009,1.2111;.4165,1.3196,1.828; 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 391.6731363044 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 3.258e-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 0.015 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7618,1.8011,-.8059;-.2515,2.0454,.0075;-1.2316,2.5957,-1.0779;.3116,.9434,-1.9421;-.1786,-1.9475,-1.2914;-.9202,-1.5487,-.8033;-2.0249,-.4071,.2229;-2.9857,-.3755,.1874;.1797,-1.1989,-1.8107;-1.7132,.432,-.1756;.8642,.3451,-2.4844;1.7188,.3466,-2.0418;1.6644,-1.8281,.7206;1.0279,-1.9142,-.0255;1.6665,-2.6993,1.131;-.0115,-.2911,2.2759;.6411,-.8335,1.7819;-.8207,-.3764,1.7456;.593,2.2198,1.4616;1.522,2.2009,1.2111;.4165,1.3196,1.828; 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 1535 GEPOL Volume 820.0629 GEPOL Surface-area 660.6844 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00998448 391.67313630 -925.68312078 -1516.09655387 590.41343309 -0.06224524 -1064.67578860 530.66580412 2.00630186 35.000056446585 35.000056446585 70.000112893170 -35.078109657052 -3.126551096284 -38.204660753337 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 -530.3696 -530.2607 -530.0875 -530.0458 -529.9805 -529.8546 -529.8293 -30.5721 -30.1916 -30.1291 -30.0842 -29.8047 -29.6431 -29.4146 -16.3854 -16.0114 -15.8850 -15.8242 -15.7339 -15.6001 -15.5548 -13.2576 -12.7756 -12.5535 -12.3355 -12.1362 -11.9939 -11.5079 -10.2609 -10.1158 -10.0426 -9.9376 -9.8787 -9.7760 -9.7470 2.9209 4.4277 4.4687 4.7962 5.2876 6.4835 6.6776 7.8671 8.5306 8.7994 9.0718 9.1536 9.2759 10.0048 22.3574 22.7227 23.1445 23.3273 23.4907 24.5091 24.8949 25.2314 25.4214 26.0180 26.2570 26.4255 26.7614 27.2639 27.6922 27.9544 28.2668 28.5953 29.5208 29.7946 30.4894 30.8647 31.1319 31.9260 32.0168 32.2454 33.0481 33.2728 33.5515 34.7608 35.2024 35.3245 38.0440 38.6602 39.9329 45.5848 47.9728 48.0986 48.2473 48.3030 48.3574 48.4147 48.4545 48.5272 48.6797 48.7702 48.8344 48.9275 49.0033 49.0307 49.1958 49.3295 49.4462 49.5281 50.1346 51.2384 51.9379 53.0097 53.3521 53.6649 54.1520 55.0907 55.6391 67.9684 68.4241 68.9001 69.2686 69.5093 69.7571 70.2217 73.4260 74.2036 74.4144 74.6182 74.7772 75.1096 75.3102 685.8563 691.2039 691.7068 692.6394 695.0112 695.4427 696.3598 -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 -0.897733 0.471426 0.471769 0.461783 -0.940536 0.448845 -0.898492 0.468038 0.448272 0.467087 -0.912426 0.456866 -0.917797 0.452815 0.456596 -0.939592 0.450535 0.447801 -0.914798 0.459728 0.459813 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 8.8977 0.5286 0.5282 0.5382 8.9405 0.5512 8.8985 0.5320 0.5517 0.5329 8.9124 0.5431 8.9178 0.5472 0.5434 8.9396 0.5495 0.5522 8.9148 0.5403 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 -0.8977 0.4714 0.4718 0.4618 -0.9405 0.4488 -0.8985 0.4680 0.4483 0.4671 -0.9124 0.4569 -0.9178 0.4528 0.4566 -0.9396 0.4505 0.4478 -0.9148 0.4597 0.4598 1.6913 0.8029 0.7627 0.8098 1.6007 0.8201 1.6751 0.7669 0.8248 0.8021 1.6267 0.7759 1.6179 0.8247 0.7757 1.6022 0.8251 0.8179 1.6299 0.7730 0.8165 1.6913 0.8029 0.7627 0.8098 1.6007 0.8201 1.6751 0.7669 0.8248 0.8021 1.6267 0.7759 1.6179 0.8247 0.7757 1.6022 0.8251 0.8179 1.6299 0.7730 0.8165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6233 0.7608 0.1309 0.1371 0.1768 0.6771 0.7046 0.6826 0.1672 0.1150 0.7644 0.6597 0.1044 0.1444 0.7764 0.6557 0.7774 0.1534 0.6726 0.7135 0.1695 0.7738 0.6476 0 1 0 2 0 3 0 9 1 18 3 10 4 5 4 8 4 13 5 6 6 7 6 9 6 17 8 10 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007446878 -533.958149616169 -0.60620 -0.15598 -0.76218 0.95967 0.30156 1.26123 -0.15238 -0.08323 -0.23561 1.49236 3.79327