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:.2345,2.4047,-1.5887;.9157,1.999,-1.0009;.0878,3.2813,-1.2195;-.7086,1.1977,2.4852;-1.7129,.8613,-.5631;-2.5745,1.2865,-.6113;-.6629,-2.1221,1.9422;-1.5676,-2.2866,2.2247;-1.076,1.4698,-1.0112;-.5572,-1.1524,2.021;-.3729,.6134,1.7983;-.955,.7559,1.019;-.8148,-1.8288,-.8348;-1.2071,-.9395,-.8558;-.7862,-2.0434,.1193;1.8452,-1.3172,-1.1203;2.2446,-1.902,-.4691;.881,-1.5127,-1.0628;1.9143,1.125,.1162;1.9387,.2494,-.3302;1.2491,1.0113,.815; 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 391.9417853709 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 3.397e-02 Time for diagonalization 0.006 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 0.012 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:.2345,2.4047,-1.5887;.9157,1.999,-1.0009;.0878,3.2813,-1.2195;-.7086,1.1977,2.4852;-1.7129,.8613,-.5631;-2.5745,1.2865,-.6113;-.6629,-2.1221,1.9422;-1.5676,-2.2866,2.2247;-1.076,1.4698,-1.0112;-.5572,-1.1524,2.021;-.3729,.6134,1.7983;-.955,.7559,1.019;-.8148,-1.8288,-.8348;-1.2071,-.9395,-.8558;-.7862,-2.0434,.1193;1.8452,-1.3172,-1.1203;2.2446,-1.902,-.4691;.881,-1.5127,-1.0628;1.9143,1.125,.1162;1.9387,.2494,-.3302;1.2491,1.0113,.815; 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 1522 GEPOL Volume 816.2500 GEPOL Surface-area 656.0848 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01031039 391.94178537 -925.95209576 -1516.84510377 590.89300800 -0.06983896 -1064.67725463 530.66694424 2.00630031 34.999986368795 34.999986368795 69.999972737589 -35.078194950165 -3.126714333691 -38.204909283856 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 -530.3617 -530.3176 -530.0726 -530.0412 -529.9762 -529.8580 -529.8001 -30.5775 -30.2225 -30.1409 -30.0080 -29.9022 -29.5378 -29.4486 -16.3974 -16.0916 -15.8312 -15.7529 -15.7265 -15.6638 -15.5683 -13.1927 -12.8543 -12.5405 -12.2511 -12.1596 -11.9927 -11.5735 -10.2531 -10.1652 -9.9936 -9.9323 -9.8714 -9.7710 -9.7418 2.9360 4.3349 4.5870 4.9668 5.1344 6.5029 6.6338 8.0337 8.2360 8.8703 9.0297 9.2258 9.4976 9.8123 22.1499 22.8411 23.3582 23.5135 23.6133 24.2421 24.5181 25.3577 25.5609 25.7182 26.3621 26.4967 26.8555 27.0996 27.6302 28.0560 28.5035 28.6523 29.1290 30.0970 30.7368 31.0836 31.3757 31.7511 32.0141 32.2431 32.8066 33.0304 33.6691 34.3866 35.0588 36.1949 37.4078 38.8806 39.2112 47.0383 47.2468 48.1579 48.2307 48.2694 48.3263 48.4434 48.4873 48.5919 48.6185 48.6975 48.7854 48.8797 48.9566 49.0247 49.2071 49.3695 49.4650 49.4927 50.0850 51.0575 51.9633 53.4392 53.5470 53.9123 54.1585 54.8929 55.2813 67.9195 68.4574 68.6994 69.2585 69.4572 69.9887 70.7733 73.4827 73.8828 74.1747 74.6343 74.6824 75.2763 75.4772 686.8549 689.0491 691.9296 693.5190 694.9994 695.4983 696.4228 -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 -0.914713 0.457308 0.458973 0.469695 -0.899379 0.470564 -0.912144 0.457418 0.468102 0.459270 -0.894143 0.469062 -0.938939 0.452863 0.446681 -0.916998 0.455995 0.455697 -0.942690 0.451810 0.445569 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 8.9147 0.5427 0.5410 0.5303 8.8994 0.5294 8.9121 0.5426 0.5319 0.5407 8.8941 0.5309 8.9389 0.5471 0.5533 8.9170 0.5440 0.5443 8.9427 0.5482 0.5544 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 -0.9147 0.4573 0.4590 0.4697 -0.8994 0.4706 -0.9121 0.4574 0.4681 0.4593 -0.8941 0.4691 -0.9389 0.4529 0.4467 -0.9170 0.4560 0.4557 -0.9427 0.4518 0.4456 1.6279 0.8191 0.7738 0.7650 1.6828 0.7642 1.6258 0.7754 0.8063 0.8122 1.6882 0.8020 1.6034 0.8143 0.8272 1.6210 0.7761 0.8219 1.5981 0.8233 0.8213 1.6279 0.8191 0.7738 0.7650 1.6828 0.7642 1.6258 0.7754 0.8063 0.8122 1.6882 0.8020 1.6034 0.8143 0.8272 1.6210 0.7761 0.8219 1.5981 0.8233 0.8213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6498 0.7748 0.1717 0.1700 0.7634 0.7617 0.6320 0.1459 0.1068 0.7767 0.6772 0.1436 0.1337 0.6482 0.1075 0.7070 0.6841 0.1665 0.7770 0.6552 0.1567 0.6686 0.7129 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 4 13 6 7 6 9 6 14 9 10 10 11 10 20 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007492979 -533.958348254376 -2.47728 -0.26267 -2.73995 1.61611 0.18157 1.79768 2.18388 0.14728 2.33117 4.02161 10.22211 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:.2348,2.4043,-1.588;.9167,1.9988,-1.0007;.0877,3.2808,-1.2189;-.7092,1.1983,2.4845;-1.7122,.8599,-.5641;-2.5747,1.2835,-.6114;-.6639,-2.1231,1.946;-1.572,-2.2827,2.2203;-1.0765,1.4714,-1.0096;-.5553,-1.1533,2.0201;-.3733,.6128,1.7987;-.9534,.7564,1.0181;-.8143,-1.8301,-.8324;-1.2059,-.9405,-.8572;-.7891,-2.0422,.1224;1.8438,-1.3151,-1.122;2.2503,-1.9031,-.4778;.8806,-1.5121,-1.0565;1.915,1.1248,.1173;1.9376,.2501,-.3309;1.2485,1.0116,.815; 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 391.9295286264 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 3.394e-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 0.018 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.2348,2.4043,-1.588;.9167,1.9988,-1.0007;.0877,3.2808,-1.2189;-.7092,1.1983,2.4845;-1.7122,.8599,-.5641;-2.5747,1.2835,-.6114;-.6639,-2.1231,1.946;-1.572,-2.2827,2.2203;-1.0765,1.4714,-1.0096;-.5553,-1.1533,2.0201;-.3733,.6128,1.7987;-.9534,.7564,1.0181;-.8143,-1.8301,-.8324;-1.2059,-.9405,-.8572;-.7891,-2.0422,.1224;1.8438,-1.3151,-1.122;2.2503,-1.9031,-.4778;.8806,-1.5121,-1.0565;1.915,1.1248,.1173;1.9376,.2501,-.3309;1.2485,1.0116,.815; 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 1524 GEPOL Volume 816.2792 GEPOL Surface-area 656.1688 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01025571 391.92952863 -925.93978433 -1516.81323958 590.87345525 -0.06999352 -1064.67561676 530.66536105 2.00630321 34.999985169909 34.999985169909 69.999970339817 -35.078131921433 -3.126709557104 -38.204841478537 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 -530.3643 -530.3162 -530.0706 -530.0420 -529.9774 -529.8575 -529.7982 -30.5777 -30.2225 -30.1413 -30.0080 -29.9019 -29.5375 -29.4479 -16.3973 -16.0901 -15.8307 -15.7527 -15.7279 -15.6639 -15.5686 -13.1906 -12.8550 -12.5435 -12.2512 -12.1580 -11.9892 -11.5747 -10.2507 -10.1661 -9.9947 -9.9333 -9.8698 -9.7746 -9.7409 2.9352 4.3365 4.5858 4.9655 5.1338 6.5011 6.6343 8.0377 8.2337 8.8699 9.0331 9.2234 9.4999 9.8179 22.1564 22.8379 23.3618 23.5145 23.6155 24.2421 24.5176 25.3581 25.5630 25.7169 26.3597 26.5021 26.8546 27.1017 27.6335 28.0564 28.4913 28.6514 29.1352 30.1006 30.7386 31.0847 31.3745 31.7576 32.0158 32.2416 32.8085 33.0333 33.6730 34.4008 35.0449 36.2011 37.4091 38.8875 39.2195 47.0358 47.2537 48.1559 48.2314 48.2688 48.3254 48.4448 48.4885 48.5937 48.6213 48.6982 48.7871 48.8798 48.9560 49.0258 49.2068 49.3850 49.4694 49.4977 50.0795 51.0472 51.9598 53.4373 53.5429 53.9111 54.1580 54.8971 55.2814 67.9374 68.4543 68.7113 69.2698 69.4576 69.9873 70.7694 73.4902 73.8776 74.1686 74.6310 74.6958 75.2830 75.4746 686.8571 689.0512 691.9377 693.5255 695.0110 695.5065 696.4285 -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 -0.914611 0.457240 0.458992 0.469735 -0.899360 0.470527 -0.912124 0.457399 0.468126 0.459249 -0.894175 0.469034 -0.938721 0.452923 0.446562 -0.917138 0.456001 0.455732 -0.942731 0.451854 0.445488 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 8.9146 0.5428 0.5410 0.5303 8.8994 0.5295 8.9121 0.5426 0.5319 0.5408 8.8942 0.5310 8.9387 0.5471 0.5534 8.9171 0.5440 0.5443 8.9427 0.5481 0.5545 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 -0.9146 0.4572 0.4590 0.4697 -0.8994 0.4705 -0.9121 0.4574 0.4681 0.4592 -0.8942 0.4690 -0.9387 0.4529 0.4466 -0.9171 0.4560 0.4557 -0.9427 0.4519 0.4455 1.6280 0.8192 0.7738 0.7649 1.6828 0.7642 1.6259 0.7754 0.8062 0.8123 1.6882 0.8020 1.6036 0.8142 0.8273 1.6208 0.7761 0.8219 1.5980 0.8232 0.8214 1.6280 0.8192 0.7738 0.7649 1.6828 0.7642 1.6259 0.7754 0.8062 0.8123 1.6882 0.8020 1.6036 0.8142 0.8273 1.6208 0.7761 0.8219 1.5980 0.8232 0.8214 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6499 0.7747 0.1718 0.1700 0.7633 0.7617 0.6319 0.1460 0.1068 0.7767 0.6772 0.1437 0.1337 0.6481 0.1075 0.7069 0.6842 0.1668 0.7770 0.6549 0.1568 0.6685 0.7129 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 4 13 6 7 6 9 6 14 9 10 10 11 10 20 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007493789 -533.958293153330 -2.47585 -0.26310 -2.73895 1.62317 0.18142 1.80459 2.16925 0.14623 2.31549 4.01496 10.20520 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:.2346,2.4049,-1.5875;.9163,1.9992,-1.0001;.0869,3.281,-1.2179;-.7087,1.1986,2.4844;-1.712,.86,-.5634;-2.574,1.2845,-.6119;-.6655,-2.1219,1.9451;-1.5727,-2.2827,2.2215;-1.0756,1.4684,-1.0122;-.5573,-1.1522,2.0215;-.3725,.6133,1.7985;-.954,.7551,1.0187;-.814,-1.8301,-.8324;-1.2066,-.9409,-.8549;-.7866,-2.0438,.122;1.844,-1.3146,-1.1231;2.2497,-1.9022,-.4782;.8806,-1.5116,-1.0591;1.915,1.1248,.1169;1.9383,.2496,-.3303;1.2495,1.0114,.8155; 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 391.9495310000 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 3.396e-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 0.023 sec Total time needed 0.029 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:.2346,2.4049,-1.5875;.9163,1.9992,-1.0001;.0869,3.281,-1.2179;-.7087,1.1986,2.4844;-1.712,.86,-.5634;-2.574,1.2845,-.6119;-.6655,-2.1219,1.9451;-1.5727,-2.2827,2.2215;-1.0756,1.4684,-1.0122;-.5573,-1.1522,2.0215;-.3725,.6133,1.7985;-.954,.7551,1.0187;-.814,-1.8301,-.8324;-1.2066,-.9409,-.8549;-.7866,-2.0438,.122;1.844,-1.3146,-1.1231;2.2497,-1.9022,-.4782;.8806,-1.5116,-1.0591;1.915,1.1248,.1169;1.9383,.2496,-.3303;1.2495,1.0114,.8155; 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 1524 GEPOL Volume 816.2342 GEPOL Surface-area 656.0922 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01036861 391.94953100 -925.95989961 -1516.85890041 590.89900080 -0.06986998 -1064.67813639 530.66776777 2.00629886 34.999985953898 34.999985953898 69.999971907796 -35.078123135923 -3.126729492301 -38.204852628224 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 -530.3612 -530.3197 -530.0726 -530.0485 -529.9787 -529.8589 -529.8002 -30.5780 -30.2235 -30.1415 -30.0084 -29.9036 -29.5381 -29.4481 -16.3973 -16.0922 -15.8321 -15.7539 -15.7286 -15.6643 -15.5687 -13.1927 -12.8550 -12.5427 -12.2508 -12.1597 -11.9923 -11.5744 -10.2537 -10.1653 -9.9931 -9.9346 -9.8707 -9.7737 -9.7412 2.9362 4.3367 4.5859 4.9660 5.1340 6.5027 6.6346 8.0378 8.2333 8.8703 9.0333 9.2255 9.4978 9.8166 22.1522 22.8382 23.3612 23.5126 23.6133 24.2415 24.5165 25.3569 25.5620 25.7192 26.3608 26.4994 26.8529 27.0990 27.6279 28.0566 28.4936 28.6532 29.1311 30.0957 30.7390 31.0893 31.3775 31.7556 32.0144 32.2427 32.8085 33.0325 33.6739 34.3933 35.0509 36.1937 37.4125 38.8768 39.2137 47.0365 47.2515 48.1560 48.2312 48.2685 48.3256 48.4436 48.4879 48.5925 48.6188 48.6968 48.7853 48.8788 48.9560 49.0250 49.2075 49.3743 49.4684 49.4937 50.0826 51.0542 51.9604 53.4363 53.5423 53.9133 54.1573 54.8921 55.2830 67.9280 68.4562 68.7063 69.2650 69.4568 69.9883 70.7744 73.4872 73.8834 74.1734 74.6388 74.6858 75.2838 75.4794 686.8565 689.0481 691.9316 693.5202 695.0078 695.5019 696.4261 -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 -0.914675 0.457267 0.458997 0.469709 -0.899365 0.470563 -0.912118 0.457417 0.468104 0.459295 -0.894145 0.469034 -0.938835 0.452936 0.446595 -0.917132 0.456025 0.455715 -0.942763 0.451863 0.445514 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 8.9147 0.5427 0.5410 0.5303 8.8994 0.5294 8.9121 0.5426 0.5319 0.5407 8.8941 0.5310 8.9388 0.5471 0.5534 8.9171 0.5440 0.5443 8.9428 0.5481 0.5545 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 -0.9147 0.4573 0.4590 0.4697 -0.8994 0.4706 -0.9121 0.4574 0.4681 0.4593 -0.8941 0.4690 -0.9388 0.4529 0.4466 -0.9171 0.4560 0.4557 -0.9428 0.4519 0.4455 1.6279 0.8191 0.7738 0.7650 1.6828 0.7642 1.6259 0.7754 0.8062 0.8123 1.6882 0.8020 1.6035 0.8142 0.8272 1.6208 0.7760 0.8219 1.5980 0.8232 0.8213 1.6279 0.8191 0.7738 0.7650 1.6828 0.7642 1.6259 0.7754 0.8062 0.8123 1.6882 0.8020 1.6035 0.8142 0.8272 1.6208 0.7760 0.8219 1.5980 0.8232 0.8213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6498 0.7747 0.1717 0.1700 0.7634 0.7617 0.6319 0.1459 0.1068 0.7767 0.6772 0.1437 0.1337 0.6481 0.1075 0.7069 0.6841 0.1667 0.7770 0.6549 0.1568 0.6684 0.7129 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 4 13 6 7 6 9 6 14 9 10 10 11 10 20 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007493712 -533.958395562300 -2.47486 -0.26308 -2.73794 1.61642 0.18109 1.79751 2.17319 0.14687 2.32006 4.01374 10.20210 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:.2347,2.4049,-1.5869;.9162,1.9997,-.9991;.0869,3.2813,-1.2179;-.7084,1.1986,2.484;-1.7114,.8586,-.5644;-2.5738,1.2823,-.612;-.6677,-2.1213,1.9466;-1.5756,-2.2808,2.2213;-1.0754,1.4695,-1.0106;-.5587,-1.1517,2.0227;-.3724,.613,1.7982;-.9537,.7551,1.0182;-.8131,-1.8312,-.831;-1.2054,-.9419,-.8546;-.7864,-2.0441,.1236;1.8437,-1.3133,-1.1249;2.2512,-1.9013,-.4816;.8807,-1.512,-1.0606;1.9155,1.1247,.1173;1.9388,.2499,-.3309;1.2498,1.0107,.8156; 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 391.9554849847 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 3.395e-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:.2347,2.4049,-1.5869;.9162,1.9997,-.9991;.0869,3.2813,-1.2179;-.7084,1.1986,2.484;-1.7114,.8586,-.5644;-2.5738,1.2823,-.612;-.6677,-2.1213,1.9466;-1.5756,-2.2808,2.2213;-1.0754,1.4695,-1.0106;-.5587,-1.1517,2.0227;-.3724,.613,1.7982;-.9537,.7551,1.0182;-.8131,-1.8312,-.831;-1.2054,-.9419,-.8546;-.7864,-2.0441,.1236;1.8437,-1.3133,-1.1249;2.2512,-1.9013,-.4816;.8807,-1.512,-1.0606;1.9155,1.1247,.1173;1.9388,.2499,-.3309;1.2498,1.0107,.8156; 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 1523 GEPOL Volume 816.1666 GEPOL Surface-area 656.0168 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01030475 391.95548498 -925.96578973 -1516.87126429 590.90547456 -0.06992171 -1064.67727929 530.66697454 2.00630024 34.999984315023 34.999984315023 69.999968630046 -35.078312055308 -3.126752725272 -38.205064780580 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 -530.3653 -530.3137 -530.0699 -530.0400 -529.9762 -529.8561 -529.7957 -30.5779 -30.2231 -30.1405 -30.0073 -29.9020 -29.5367 -29.4465 -16.3974 -16.0909 -15.8304 -15.7535 -15.7285 -15.6640 -15.5683 -13.1911 -12.8558 -12.5421 -12.2494 -12.1584 -11.9902 -11.5729 -10.2516 -10.1657 -9.9933 -9.9322 -9.8699 -9.7716 -9.7401 2.9372 4.3385 4.5856 4.9664 5.1340 6.5045 6.6356 8.0381 8.2350 8.8728 9.0348 9.2265 9.5000 9.8181 22.1527 22.8393 23.3607 23.5108 23.6135 24.2427 24.5151 25.3576 25.5622 25.7203 26.3614 26.5000 26.8519 27.0984 27.6305 28.0560 28.4931 28.6567 29.1328 30.1015 30.7415 31.0934 31.3820 31.7552 32.0148 32.2407 32.8121 33.0318 33.6775 34.3947 35.0497 36.1926 37.4072 38.8813 39.2174 47.0388 47.2525 48.1575 48.2312 48.2689 48.3269 48.4449 48.4894 48.5939 48.6204 48.6974 48.7861 48.8809 48.9569 49.0251 49.2078 49.3766 49.4677 49.4963 50.0843 51.0541 51.9611 53.4362 53.5422 53.9121 54.1590 54.8921 55.2813 67.9322 68.4602 68.7095 69.2705 69.4579 69.9906 70.7768 73.4874 73.8813 74.1804 74.6433 74.6860 75.2861 75.4878 686.8590 689.0537 691.9349 693.5260 695.0113 695.5077 696.4320 -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 -0.914656 0.457262 0.458993 0.469722 -0.899364 0.470531 -0.912092 0.457397 0.468135 0.459280 -0.894123 0.469046 -0.938872 0.452917 0.446632 -0.917155 0.456016 0.455753 -0.942793 0.451846 0.445524 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 8.9147 0.5427 0.5410 0.5303 8.8994 0.5295 8.9121 0.5426 0.5319 0.5407 8.8941 0.5310 8.9389 0.5471 0.5534 8.9172 0.5440 0.5442 8.9428 0.5482 0.5545 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 -0.9147 0.4573 0.4590 0.4697 -0.8994 0.4705 -0.9121 0.4574 0.4681 0.4593 -0.8941 0.4690 -0.9389 0.4529 0.4466 -0.9172 0.4560 0.4558 -0.9428 0.4518 0.4455 1.6279 0.8191 0.7738 0.7649 1.6828 0.7642 1.6259 0.7754 0.8062 0.8123 1.6883 0.8020 1.6035 0.8142 0.8272 1.6208 0.7760 0.8219 1.5979 0.8233 0.8213 1.6279 0.8191 0.7738 0.7649 1.6828 0.7642 1.6259 0.7754 0.8062 0.8123 1.6883 0.8020 1.6035 0.8142 0.8272 1.6208 0.7760 0.8219 1.5979 0.8233 0.8213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6498 0.7747 0.1718 0.1700 0.7633 0.7617 0.6319 0.1459 0.1068 0.7767 0.6772 0.1438 0.1338 0.6481 0.1075 0.7069 0.6840 0.1668 0.7770 0.6548 0.1568 0.6684 0.7129 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 4 13 6 7 6 9 6 14 9 10 10 11 10 20 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007493409 -533.958322337267 -2.47426 -0.26319 -2.73745 1.61836 0.18134 1.79970 2.17111 0.14680 2.31791 4.01314 10.20059 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:.2344,2.4058,-1.585;.917,1.9999,-.9989;.0856,3.281,-1.2137;-.7084,1.1989,2.4837;-1.7103,.8565,-.5644;-2.5727,1.2801,-.6131;-.6723,-2.1206,1.9503;-1.5822,-2.2767,2.2205;-1.0742,1.4656,-1.0129;-.5615,-1.1509,2.0238;-.372,.6129,1.7985;-.9521,.7553,1.0177;-.8109,-1.8329,-.8279;-1.2041,-.944,-.8531;-.786,-2.0449,.1269;1.8434,-1.3107,-1.1297;2.2551,-1.9006,-.4908;.8806,-1.5098,-1.0603;1.9166,1.1246,.1177;1.9388,.2503,-.3317;1.2504,1.0108,.8155; 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 391.9397221477 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 3.396e-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:.2344,2.4058,-1.585;.917,1.9999,-.9989;.0856,3.281,-1.2137;-.7084,1.1989,2.4837;-1.7103,.8565,-.5644;-2.5727,1.2801,-.6131;-.6723,-2.1206,1.9503;-1.5822,-2.2767,2.2205;-1.0742,1.4656,-1.0129;-.5615,-1.1509,2.0238;-.372,.6129,1.7985;-.9521,.7553,1.0177;-.8109,-1.8329,-.8279;-1.2041,-.944,-.8531;-.786,-2.0449,.1269;1.8434,-1.3107,-1.1297;2.2551,-1.9006,-.4908;.8806,-1.5098,-1.0603;1.9166,1.1246,.1177;1.9388,.2503,-.3317;1.2504,1.0108,.8155; 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 1523 GEPOL Volume 816.1980 GEPOL Surface-area 656.0598 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01034419 391.93972215 -925.95006633 -1516.83626303 590.88619670 -0.06992236 -1064.67724215 530.66689797 2.00630046 34.999983460001 34.999983460001 69.999966920002 -35.078171057290 -3.126754875748 -38.204925933039 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 -530.3623 -530.3203 -530.0748 -530.0442 -529.9722 -529.8585 -529.7979 -30.5787 -30.2239 -30.1395 -30.0080 -29.9025 -29.5372 -29.4460 -16.3980 -16.0917 -15.8305 -15.7540 -15.7296 -15.6641 -15.5684 -13.1920 -12.8558 -12.5442 -12.2486 -12.1589 -11.9907 -11.5736 -10.2534 -10.1664 -9.9934 -9.9333 -9.8681 -9.7732 -9.7402 2.9370 4.3400 4.5846 4.9653 5.1335 6.5040 6.6356 8.0416 8.2320 8.8709 9.0362 9.2278 9.4990 9.8190 22.1557 22.8366 23.3630 23.5094 23.6113 24.2420 24.5134 25.3576 25.5631 25.7238 26.3595 26.5018 26.8510 27.0966 27.6247 28.0601 28.4834 28.6570 29.1326 30.1027 30.7398 31.1007 31.3813 31.7581 32.0185 32.2369 32.8116 33.0348 33.6806 34.3973 35.0452 36.1896 37.4158 38.8725 39.2178 47.0374 47.2554 48.1562 48.2314 48.2670 48.3258 48.4457 48.4882 48.5930 48.6195 48.6964 48.7870 48.8809 48.9564 49.0257 49.2077 49.3791 49.4699 49.4957 50.0841 51.0526 51.9605 53.4310 53.5383 53.9156 54.1580 54.8900 55.2817 67.9312 68.4601 68.7090 69.2716 69.4557 69.9882 70.7745 73.4929 73.8880 74.1837 74.6563 74.6861 75.2771 75.4772 686.8584 689.0535 691.9345 693.5257 695.0181 695.5067 696.4296 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 -0.914629 0.457226 0.459034 0.469723 -0.899367 0.470563 -0.912138 0.457408 0.468146 0.459273 -0.894115 0.469042 -0.938836 0.452947 0.446633 -0.917269 0.455981 0.455842 -0.942835 0.451858 0.445514 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 8.9146 0.5428 0.5410 0.5303 8.8994 0.5294 8.9121 0.5426 0.5319 0.5407 8.8941 0.5310 8.9388 0.5471 0.5534 8.9173 0.5440 0.5442 8.9428 0.5481 0.5545 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 -0.9146 0.4572 0.4590 0.4697 -0.8994 0.4706 -0.9121 0.4574 0.4681 0.4593 -0.8941 0.4690 -0.9388 0.4529 0.4466 -0.9173 0.4560 0.4558 -0.9428 0.4519 0.4455 1.6280 0.8192 0.7737 0.7649 1.6829 0.7642 1.6259 0.7754 0.8062 0.8123 1.6883 0.8020 1.6036 0.8141 0.8272 1.6206 0.7761 0.8218 1.5979 0.8232 0.8213 1.6280 0.8192 0.7737 0.7649 1.6829 0.7642 1.6259 0.7754 0.8062 0.8123 1.6883 0.8020 1.6036 0.8141 0.8272 1.6206 0.7761 0.8218 1.5979 0.8232 0.8213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6499 0.7747 0.1717 0.1700 0.7633 0.7617 0.6319 0.1460 0.1068 0.7767 0.6771 0.1438 0.1339 0.6481 0.1075 0.7068 0.6840 0.1669 0.7770 0.6546 0.1569 0.6683 0.7129 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 4 13 6 7 6 9 6 14 9 10 10 11 10 20 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007493529 -533.958353901717 -2.47329 -0.26407 -2.73737 1.61805 0.18149 1.79954 2.15976 0.14599 2.30575 4.00600 10.18243 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:.2348,2.4051,-1.5855;.9167,2.0001,-.9981;.0861,3.2811,-1.2158;-.7084,1.1993,2.4836;-1.7104,.8568,-.5646;-2.5731,1.28,-.6128;-.6719,-2.1204,1.9488;-1.5804,-2.2787,2.2225;-1.0746,1.4678,-1.0109;-.5621,-1.1507,2.0236;-.372,.6132,1.7985;-.9528,.7546,1.018;-.8112,-1.8324,-.8292;-1.2042,-.9433,-.8533;-.7855,-2.0449,.1256;1.8439,-1.3117,-1.1292;2.2535,-1.9003,-.4878;.881,-1.5099,-1.0612;1.9165,1.1244,.1173;1.9386,.2501,-.3321;1.2507,1.0105,.8155; 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 391.9404144096 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 3.394e-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:.2348,2.4051,-1.5855;.9167,2.0001,-.9981;.0861,3.2811,-1.2158;-.7084,1.1993,2.4836;-1.7104,.8568,-.5646;-2.5731,1.28,-.6128;-.6719,-2.1204,1.9488;-1.5804,-2.2787,2.2225;-1.0746,1.4678,-1.0109;-.5621,-1.1507,2.0236;-.372,.6132,1.7985;-.9528,.7546,1.018;-.8112,-1.8324,-.8292;-1.2042,-.9433,-.8533;-.7855,-2.0449,.1256;1.8439,-1.3117,-1.1292;2.2535,-1.9003,-.4878;.881,-1.5099,-1.0612;1.9165,1.1244,.1173;1.9386,.2501,-.3321;1.2507,1.0105,.8155; 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 1523 GEPOL Volume 816.1385 GEPOL Surface-area 656.0171 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01033914 391.94041441 -925.95075355 -1516.83884866 590.88809512 -0.06997567 -1064.67722901 530.66688987 2.00630047 34.999983645469 34.999983645469 69.999967290938 -35.078220571935 -3.126755943072 -38.204976515007 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 -530.3648 -530.3149 -530.0678 -530.0434 -529.9797 -529.8548 -529.7997 -30.5783 -30.2232 -30.1411 -30.0077 -29.9022 -29.5364 -29.4472 -16.3979 -16.0912 -15.8305 -15.7539 -15.7291 -15.6637 -15.5682 -13.1913 -12.8562 -12.5415 -12.2495 -12.1599 -11.9907 -11.5736 -10.2520 -10.1659 -9.9928 -9.9333 -9.8691 -9.7729 -9.7409 2.9372 4.3398 4.5845 4.9660 5.1334 6.5046 6.6354 8.0391 8.2344 8.8720 9.0354 9.2276 9.5004 9.8184 22.1531 22.8382 23.3636 23.5110 23.6112 24.2423 24.5145 25.3579 25.5639 25.7220 26.3603 26.5009 26.8518 27.0973 27.6296 28.0580 28.4862 28.6578 29.1348 30.1042 30.7375 31.0985 31.3825 31.7587 32.0159 32.2384 32.8141 33.0320 33.6779 34.3926 35.0492 36.1902 37.4092 38.8773 39.2173 47.0406 47.2536 48.1573 48.2308 48.2679 48.3256 48.4454 48.4892 48.5939 48.6206 48.6970 48.7855 48.8807 48.9575 49.0247 49.2082 49.3750 49.4695 49.4964 50.0849 51.0547 51.9624 53.4328 53.5386 53.9146 54.1574 54.8896 55.2818 67.9329 68.4647 68.7120 69.2729 69.4571 69.9906 70.7771 73.4913 73.8831 74.1751 74.6561 74.6849 75.2833 75.4789 686.8597 689.0535 691.9338 693.5281 695.0151 695.5096 696.4317 -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 -0.914631 0.457232 0.459000 0.469726 -0.899357 0.470546 -0.912136 0.457374 0.468172 0.459313 -0.894125 0.469044 -0.938902 0.452959 0.446643 -0.917283 0.456038 0.455804 -0.942788 0.451841 0.445528 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 8.9146 0.5428 0.5410 0.5303 8.8994 0.5295 8.9121 0.5426 0.5318 0.5407 8.8941 0.5310 8.9389 0.5470 0.5534 8.9173 0.5440 0.5442 8.9428 0.5482 0.5545 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 -0.9146 0.4572 0.4590 0.4697 -0.8994 0.4705 -0.9121 0.4574 0.4682 0.4593 -0.8941 0.4690 -0.9389 0.4530 0.4466 -0.9173 0.4560 0.4558 -0.9428 0.4518 0.4455 1.6280 0.8192 0.7738 0.7649 1.6829 0.7642 1.6259 0.7755 0.8062 0.8122 1.6883 0.8020 1.6035 0.8141 0.8272 1.6206 0.7760 0.8219 1.5979 0.8233 0.8213 1.6280 0.8192 0.7738 0.7649 1.6829 0.7642 1.6259 0.7755 0.8062 0.8122 1.6883 0.8020 1.6035 0.8141 0.8272 1.6206 0.7760 0.8219 1.5979 0.8233 0.8213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6498 0.7747 0.1717 0.1700 0.7633 0.7617 0.6319 0.1460 0.1069 0.7767 0.6770 0.1438 0.1339 0.6481 0.1075 0.7068 0.6840 0.1669 0.7770 0.6547 0.1569 0.6684 0.7130 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 4 13 6 7 6 9 6 14 9 10 10 11 10 20 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007493193 -533.958350901657 -2.47533 -0.26377 -2.73910 1.61949 0.18168 1.80116 2.16798 0.14697 2.31495 4.01321 10.20077 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:.2348,2.4053,-1.5852;.9166,2.0003,-.9976;.0854,3.2809,-1.215;-.7081,1.1999,2.4833;-1.7099,.856,-.5648;-2.5726,1.279,-.613;-.6746,-2.1199,1.9502;-1.584,-2.2766,2.2218;-1.0742,1.4672,-1.0109;-.563,-1.1504,2.0256;-.3718,.6133,1.7986;-.9531,.7538,1.0183;-.8105,-1.8328,-.8283;-1.2037,-.9439,-.8521;-.784,-2.0453,.1265;1.8434,-1.3098,-1.1308;2.256,-1.8996,-.4924;.8813,-1.5119,-1.0621;1.9165,1.1246,.1174;1.9393,.2505,-.3322;1.2514,1.01,.816; 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 391.9439467337 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 3.394e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.2348,2.4053,-1.5852;.9166,2.0003,-.9976;.0854,3.2809,-1.215;-.7081,1.1999,2.4833;-1.7099,.856,-.5648;-2.5726,1.279,-.613;-.6746,-2.1199,1.9502;-1.584,-2.2766,2.2218;-1.0742,1.4672,-1.0109;-.563,-1.1504,2.0256;-.3718,.6133,1.7986;-.9531,.7538,1.0183;-.8105,-1.8328,-.8283;-1.2037,-.9439,-.8521;-.784,-2.0453,.1265;1.8434,-1.3098,-1.1308;2.256,-1.8996,-.4924;.8813,-1.5119,-1.0621;1.9165,1.1246,.1174;1.9393,.2505,-.3322;1.2514,1.01,.816; 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 1524 GEPOL Volume 816.1052 GEPOL Surface-area 655.9671 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01036150 391.94394673 -925.95430823 -1516.85041640 590.89610817 -0.06992779 -1064.67777318 530.66741168 2.00629952 34.999982581411 34.999982581411 69.999965162821 -35.078233313043 -3.126770743080 -38.205004056123 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 -530.3629 -530.3195 -530.0738 -530.0438 -529.9721 -529.8580 -529.7975 -30.5788 -30.2238 -30.1398 -30.0080 -29.9023 -29.5369 -29.4463 -16.3977 -16.0916 -15.8306 -15.7534 -15.7283 -15.6645 -15.5686 -13.1921 -12.8576 -12.5420 -12.2495 -12.1583 -11.9913 -11.5732 -10.2533 -10.1654 -9.9942 -9.9331 -9.8690 -9.7711 -9.7405 2.9381 4.3406 4.5839 4.9660 5.1332 6.5056 6.6360 8.0396 8.2324 8.8728 9.0371 9.2271 9.5002 9.8214 22.1517 22.8374 23.3629 23.5088 23.6131 24.2427 24.5135 25.3572 25.5621 25.7226 26.3601 26.4999 26.8481 27.0955 27.6286 28.0570 28.4881 28.6611 29.1349 30.1028 30.7408 31.0988 31.3864 31.7549 32.0146 32.2358 32.8165 33.0320 33.6841 34.3911 35.0474 36.1829 37.4072 38.8755 39.2146 47.0387 47.2535 48.1577 48.2311 48.2682 48.3262 48.4454 48.4889 48.5934 48.6196 48.6961 48.7863 48.8808 48.9572 49.0254 49.2074 49.3735 49.4677 49.4957 50.0849 51.0601 51.9613 53.4337 53.5376 53.9134 54.1581 54.8879 55.2821 67.9315 68.4611 68.7115 69.2774 69.4569 69.9915 70.7796 73.4894 73.8821 74.1729 74.6497 74.6855 75.2944 75.4954 686.8590 689.0555 691.9314 693.5259 695.0161 695.5069 696.4341 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 -0.914677 0.457248 0.459017 0.469716 -0.899366 0.470560 -0.912124 0.457387 0.468163 0.459294 -0.894109 0.469034 -0.938939 0.452969 0.446665 -0.917244 0.456004 0.455831 -0.942808 0.451846 0.445532 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 8.9147 0.5428 0.5410 0.5303 8.8994 0.5294 8.9121 0.5426 0.5318 0.5407 8.8941 0.5310 8.9389 0.5470 0.5533 8.9172 0.5440 0.5442 8.9428 0.5482 0.5545 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 -0.9147 0.4572 0.4590 0.4697 -0.8994 0.4706 -0.9121 0.4574 0.4682 0.4593 -0.8941 0.4690 -0.9389 0.4530 0.4467 -0.9172 0.4560 0.4558 -0.9428 0.4518 0.4455 1.6279 0.8192 0.7737 0.7649 1.6829 0.7642 1.6259 0.7755 0.8062 0.8122 1.6883 0.8020 1.6035 0.8142 0.8272 1.6207 0.7760 0.8218 1.5979 0.8233 0.8213 1.6279 0.8192 0.7737 0.7649 1.6829 0.7642 1.6259 0.7755 0.8062 0.8122 1.6883 0.8020 1.6035 0.8142 0.8272 1.6207 0.7760 0.8218 1.5979 0.8233 0.8213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6498 0.7747 0.1718 0.1701 0.7634 0.7617 0.6319 0.1459 0.1069 0.7767 0.6770 0.1438 0.1339 0.6481 0.1074 0.7067 0.6840 0.1669 0.7770 0.6546 0.1570 0.6683 0.7130 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 4 13 6 7 6 9 6 14 9 10 10 11 10 20 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007492363 -533.958366801313 -2.47087 -0.26362 -2.73449 1.61534 0.18137 1.79671 2.16578 0.14661 2.31239 4.00659 10.18394 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:.2348,2.4053,-1.5852;.9166,2.0003,-.9976;.0854,3.2809,-1.215;-.7081,1.1999,2.4833;-1.7099,.856,-.5648;-2.5726,1.279,-.613;-.6746,-2.1199,1.9502;-1.584,-2.2766,2.2218;-1.0742,1.4672,-1.0109;-.563,-1.1504,2.0256;-.3718,.6133,1.7986;-.9531,.7538,1.0183;-.8105,-1.8328,-.8283;-1.2037,-.9439,-.8521;-.784,-2.0453,.1265;1.8434,-1.3098,-1.1308;2.256,-1.8996,-.4924;.8813,-1.5119,-1.0621;1.9165,1.1246,.1174;1.9393,.2505,-.3322;1.2514,1.01,.816; 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 391.9439467337 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 3.394e-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:.2348,2.4053,-1.5852;.9166,2.0003,-.9976;.0854,3.2809,-1.215;-.7081,1.1999,2.4833;-1.7099,.856,-.5648;-2.5726,1.279,-.613;-.6746,-2.1199,1.9502;-1.584,-2.2766,2.2218;-1.0742,1.4672,-1.0109;-.563,-1.1504,2.0256;-.3718,.6133,1.7986;-.9531,.7538,1.0183;-.8105,-1.8328,-.8283;-1.2037,-.9439,-.8521;-.784,-2.0453,.1265;1.8434,-1.3098,-1.1308;2.256,-1.8996,-.4924;.8813,-1.5119,-1.0621;1.9165,1.1246,.1174;1.9393,.2505,-.3322;1.2514,1.01,.816; 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 1524 GEPOL Volume 816.1052 GEPOL Surface-area 655.9671 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01034872 391.94394673 -925.95429545 -1516.85007668 590.89578122 -0.06993086 -1064.67747492 530.66712620 2.00630004 34.999982571348 34.999982571348 69.999965142697 -35.078259327232 -3.126771745598 -38.205031072830 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 -530.3644 -530.3160 -530.0691 -530.0425 -529.9784 -529.8552 -529.7975 -30.5784 -30.2232 -30.1407 -30.0076 -29.9019 -29.5363 -29.4466 -16.3974 -16.0911 -15.8302 -15.7536 -15.7286 -15.6642 -15.5685 -13.1916 -12.8579 -12.5414 -12.2497 -12.1584 -11.9909 -11.5728 -10.2526 -10.1654 -9.9929 -9.9329 -9.8697 -9.7713 -9.7402 2.9382 4.3408 4.5837 4.9661 5.1334 6.5056 6.6360 8.0396 8.2329 8.8729 9.0370 9.2273 9.5005 9.8212 22.1517 22.8374 23.3630 23.5088 23.6132 24.2427 24.5137 25.3574 25.5621 25.7227 26.3603 26.4999 26.8480 27.0956 27.6288 28.0572 28.4879 28.6613 29.1348 30.1034 30.7405 31.0993 31.3865 31.7547 32.0149 32.2361 32.8166 33.0326 33.6834 34.3917 35.0478 36.1829 37.4074 38.8759 39.2148 47.0390 47.2534 48.1579 48.2312 48.2684 48.3262 48.4450 48.4894 48.5936 48.6200 48.6968 48.7858 48.8808 48.9577 49.0250 49.2080 49.3739 49.4674 49.4962 50.0853 51.0602 51.9616 53.4338 53.5377 53.9140 54.1580 54.8883 55.2817 67.9315 68.4613 68.7116 69.2775 69.4571 69.9914 70.7799 73.4894 73.8827 74.1732 74.6494 74.6859 75.2944 75.4951 686.8604 689.0544 691.9322 693.5268 695.0154 695.5086 696.4347 -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 -0.914655 0.457242 0.459005 0.469715 -0.899352 0.470554 -0.912122 0.457375 0.468148 0.459299 -0.894119 0.469036 -0.938942 0.452968 0.446669 -0.917290 0.456036 0.455844 -0.942813 0.451866 0.445534 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 8.9147 0.5428 0.5410 0.5303 8.8994 0.5294 8.9121 0.5426 0.5319 0.5407 8.8941 0.5310 8.9389 0.5470 0.5533 8.9173 0.5440 0.5442 8.9428 0.5481 0.5545 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 -0.9147 0.4572 0.4590 0.4697 -0.8994 0.4706 -0.9121 0.4574 0.4681 0.4593 -0.8941 0.4690 -0.9389 0.4530 0.4467 -0.9173 0.4560 0.4558 -0.9428 0.4519 0.4455 1.6279 0.8192 0.7738 0.7649 1.6829 0.7642 1.6259 0.7755 0.8062 0.8122 1.6883 0.8020 1.6035 0.8142 0.8272 1.6207 0.7760 0.8218 1.5979 0.8233 0.8213 1.6279 0.8192 0.7738 0.7649 1.6829 0.7642 1.6259 0.7755 0.8062 0.8122 1.6883 0.8020 1.6035 0.8142 0.8272 1.6207 0.7760 0.8218 1.5979 0.8233 0.8213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6498 0.7747 0.1718 0.1701 0.7634 0.7617 0.6318 0.1459 0.1069 0.7767 0.6770 0.1438 0.1339 0.6481 0.1074 0.7067 0.6840 0.1669 0.7770 0.6546 0.1569 0.6683 0.7130 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 4 13 6 7 6 9 6 14 9 10 10 11 10 20 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007492363 -533.958354024196 -2.47087 -0.26364 -2.73451 1.61534 0.18147 1.79681 2.16578 0.14661 2.31239 4.00664 10.18408