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:-1.131,-1.7707,-1.438;-1.9606,-1.3842,-1.1268;-.5509,-1.8483,-.6319;2.9453,.3914,-.7422;-.322,-.4216,2.6698;.0126,.4315,2.3113;.2418,.3531,-2.467;-.2786,-.4301,-2.1752;-1.2797,-.3727,2.5516;.6365,.0999,-3.3063;2.0259,.3806,-.4286;1.4592,.3974,-1.2346;-1.8399,1.4352,-.0719;-1.4655,1.3747,-.965;-1.8411,.5165,.2403;.6477,-1.9397,.5906;.2573,-1.4637,1.3545;1.2591,-1.2782,.2238;.5471,1.8881,1.412;1.1809,1.4606,.8082;-.28,1.8995,.8979; 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 392.0979297537 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 3.399e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.131,-1.7707,-1.438;-1.9606,-1.3842,-1.1268;-.5509,-1.8483,-.6319;2.9453,.3914,-.7422;-.322,-.4216,2.6698;.0126,.4315,2.3113;.2418,.3531,-2.467;-.2786,-.4301,-2.1752;-1.2797,-.3727,2.5516;.6365,.0999,-3.3063;2.0259,.3806,-.4286;1.4592,.3974,-1.2346;-1.8399,1.4352,-.0719;-1.4655,1.3747,-.965;-1.8411,.5165,.2403;.6477,-1.9397,.5906;.2573,-1.4637,1.3545;1.2591,-1.2782,.2238;.5471,1.8881,1.412;1.1809,1.4606,.8082;-.28,1.8995,.8979; 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 1556 GEPOL Volume 829.2159 GEPOL Surface-area 679.7216 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00510016 392.09792975 -926.10302991 -1516.15961797 590.05658806 -0.07786164 -1064.59062242 530.58552227 2.00644491 34.999965140336 34.999965140336 69.999930280672 -35.064700420511 -3.121866588841 -38.186567009352 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 -530.4643 -530.2423 -530.1416 -530.0942 -530.0445 -529.8612 -529.8607 -30.4600 -30.2882 -30.1450 -30.0101 -29.8161 -29.6464 -29.4210 -16.2084 -15.9650 -15.8631 -15.7989 -15.7552 -15.6401 -15.5069 -13.1731 -12.6247 -12.5366 -12.4440 -12.1442 -12.0217 -11.6095 -10.2169 -10.1435 -10.0220 -9.9526 -9.9397 -9.8064 -9.7460 2.3397 3.9560 4.3357 5.0768 5.5272 6.2177 6.7774 7.5822 8.1540 8.5760 8.8119 9.0217 9.4648 9.8041 22.2825 22.7608 22.9645 23.4375 23.8302 24.3182 24.4039 25.1158 25.4553 25.6735 26.1241 26.6026 26.8347 27.2795 27.7061 27.7751 27.8009 28.7778 28.8939 29.5922 29.9313 30.6058 31.2018 31.7071 31.7316 32.6358 32.9189 33.7355 33.9391 34.3479 35.7143 36.0597 37.8755 38.8123 39.7788 45.6254 47.7230 48.0449 48.1899 48.2946 48.3636 48.5227 48.5681 48.6085 48.6875 48.7208 48.8365 48.8888 49.0187 49.1386 49.1929 49.3572 49.4969 49.5904 50.0071 50.5104 51.0699 52.9538 53.5125 53.7800 54.5097 54.7389 55.4033 64.9651 67.8241 68.3892 69.0840 69.3771 69.6685 70.0634 72.4253 73.6261 73.7188 74.3566 74.6706 74.9309 75.2997 685.8867 689.3505 691.2503 692.6692 694.5718 695.1669 696.4560 -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 -0.919793 0.458208 0.457789 0.466870 -0.911240 0.451337 -0.912247 0.460993 0.460197 0.463075 -0.901862 0.465638 -0.880033 0.460212 0.462313 -0.939216 0.450652 0.445702 -0.936818 0.452254 0.445967 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 8.9198 0.5418 0.5422 0.5331 8.9112 0.5487 8.9122 0.5390 0.5398 0.5369 8.9019 0.5344 8.8800 0.5398 0.5377 8.9392 0.5493 0.5543 8.9368 0.5477 0.5540 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 -0.9198 0.4582 0.4578 0.4669 -0.9112 0.4513 -0.9122 0.4610 0.4602 0.4631 -0.9019 0.4656 -0.8800 0.4602 0.4623 -0.9392 0.4507 0.4457 -0.9368 0.4523 0.4460 1.6203 0.7781 0.8177 0.7679 1.6299 0.8256 1.6368 0.8134 0.7734 0.7704 1.6730 0.8073 1.6583 0.7849 0.7807 1.6030 0.8246 0.8213 1.6045 0.8183 0.8222 1.6203 0.7781 0.8177 0.7679 1.6299 0.8256 1.6368 0.8134 0.7734 0.7704 1.6730 0.8073 1.6583 0.7849 0.7807 1.6030 0.8246 0.8213 1.6045 0.8183 0.8222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7698 0.6453 0.1616 0.1714 0.7650 0.6654 0.7726 0.1526 0.1589 0.6490 0.7700 0.1598 0.6431 0.1115 0.1193 0.7553 0.7565 0.1206 0.6741 0.7100 0.6987 0.7027 0 1 0 2 0 7 2 15 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 11 10 11 10 17 10 19 12 13 12 14 12 20 15 16 15 17 18 19 18 20 -0.007737081 -533.956914637244 -0.20372 -0.08237 -0.28609 -0.04621 0.10876 0.06255 -1.93781 -0.18775 -2.12556 2.14564 5.45378 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:-1.126,-1.7693,-1.446;-1.944,-1.3889,-1.1099;-.5431,-1.8805,-.6532;2.9341,.3976,-.7475;-.324,-.4168,2.6783;.0111,.4296,2.3091;.2423,.3549,-2.4656;-.2775,-.4281,-2.1731;-1.2768,-.3719,2.547;.6332,.1007,-3.307;2.0254,.3616,-.4297;1.4532,.4122,-1.2307;-1.8384,1.4436,-.0747;-1.4668,1.3738,-.9614;-1.8418,.5329,.2422;.6371,-1.9284,.5876;.2519,-1.4625,1.3611;1.2626,-1.2738,.2322;.5489,1.8816,1.411;1.1803,1.4497,.807;-.2776,1.9015,.8957; 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 392.4911306169 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 3.376e-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:-1.126,-1.7693,-1.446;-1.944,-1.3889,-1.1099;-.5431,-1.8805,-.6532;2.9341,.3976,-.7475;-.324,-.4168,2.6783;.0111,.4296,2.3091;.2423,.3549,-2.4656;-.2775,-.4281,-2.1731;-1.2768,-.3719,2.547;.6332,.1007,-3.307;2.0254,.3616,-.4297;1.4532,.4122,-1.2307;-1.8384,1.4436,-.0747;-1.4668,1.3738,-.9614;-1.8418,.5329,.2422;.6371,-1.9284,.5876;.2519,-1.4625,1.3611;1.2626,-1.2738,.2322;.5489,1.8816,1.411;1.1803,1.4497,.807;-.2776,1.9015,.8957; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1557 GEPOL Volume 827.9265 GEPOL Surface-area 678.3343 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00553171 392.49113062 -926.49666233 -1516.92283274 590.42617041 -0.07696858 -1064.66137365 530.65584194 2.00631236 34.999953371792 34.999953371792 69.999906743584 -35.074112041935 -3.122719246293 -38.196831288227 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 -530.4498 -530.2339 -530.1376 -530.0844 -530.0385 -529.8661 -529.8362 -30.5004 -30.3479 -30.1653 -30.0543 -29.8266 -29.6653 -29.4302 -16.2430 -16.0226 -15.8963 -15.8200 -15.7792 -15.6402 -15.5172 -13.2016 -12.6389 -12.5408 -12.4656 -12.1572 -12.0457 -11.6040 -10.2340 -10.1602 -10.0137 -9.9701 -9.9450 -9.7985 -9.7299 2.3684 3.9885 4.3713 5.1205 5.5518 6.2572 6.8153 7.6777 8.1892 8.6146 8.8627 9.0592 9.4502 9.8504 22.2971 22.7766 22.9644 23.4160 23.8284 24.3259 24.3924 25.1158 25.5430 25.6991 26.1180 26.6339 26.8673 27.2981 27.7134 27.7882 27.8292 28.7870 28.8568 29.6144 29.9833 30.6389 31.2018 31.7206 31.7695 32.6697 32.9362 33.7409 34.0147 34.4144 35.7329 36.1327 37.8925 38.7877 39.7071 45.6580 47.7026 48.0334 48.1696 48.2791 48.3903 48.4616 48.5363 48.5703 48.6574 48.6979 48.8195 48.8671 49.0155 49.1310 49.1842 49.3330 49.4657 49.5840 49.9887 50.5581 51.0835 52.9294 53.4665 53.7972 54.5220 54.7696 55.4446 65.1686 67.9061 68.4466 69.1123 69.4086 69.7671 70.2544 72.6923 73.7475 73.7713 74.6562 74.7545 75.0421 75.3588 685.9361 689.4016 691.3212 692.7204 694.5425 695.1914 696.4725 -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 -0.919930 0.458460 0.458728 0.466943 -0.911819 0.451340 -0.912635 0.461439 0.460079 0.462885 -0.901713 0.465865 -0.880608 0.460306 0.462808 -0.941022 0.450146 0.446706 -0.936370 0.452135 0.446256 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 8.9199 0.5415 0.5413 0.5331 8.9118 0.5487 8.9126 0.5386 0.5399 0.5371 8.9017 0.5341 8.8806 0.5397 0.5372 8.9410 0.5499 0.5533 8.9364 0.5479 0.5537 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 -0.9199 0.4585 0.4587 0.4669 -0.9118 0.4513 -0.9126 0.4614 0.4601 0.4629 -0.9017 0.4659 -0.8806 0.4603 0.4628 -0.9410 0.4501 0.4467 -0.9364 0.4521 0.4463 1.6212 0.7778 0.8175 0.7676 1.6291 0.8260 1.6364 0.8130 0.7734 0.7706 1.6744 0.8072 1.6579 0.7848 0.7799 1.6007 0.8251 0.8207 1.6052 0.8182 0.8218 1.6212 0.7778 0.8175 0.7676 1.6291 0.8260 1.6364 0.8130 0.7734 0.7706 1.6744 0.8072 1.6579 0.7848 0.7799 1.6007 0.8251 0.8207 1.6052 0.8182 0.8218 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7699 0.6468 0.1619 0.1703 0.7650 0.6652 0.7728 0.1521 0.1594 0.6482 0.7702 0.1599 0.6430 0.1128 0.1191 0.7555 0.7567 0.1202 0.6748 0.7077 0.6988 0.7027 0 1 0 2 0 7 2 15 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 11 10 11 10 17 10 19 12 13 12 14 12 20 15 16 15 17 18 19 18 20 -0.007741765 -533.957320686768 -0.19260 -0.08163 -0.27423 -0.05175 0.11221 0.06045 -1.92302 -0.19333 -2.11635 2.13490 5.42648 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:-1.1173,-1.7789,-1.4495;-1.9307,-1.3976,-1.1076;-.5288,-1.8703,-.6631;2.9279,.4061,-.7501;-.3259,-.4141,2.6851;.0101,.4294,2.3116;.2368,.3589,-2.4616;-.279,-.4277,-2.1705;-1.2763,-.372,2.5434;.6266,.1076,-3.3048;2.0231,.3511,-.4309;1.449,.3915,-1.2301;-1.838,1.4523,-.0767;-1.4676,1.3772,-.9612;-1.8447,.5451,.2437;.6386,-1.9262,.5917;.2448,-1.4617,1.3614;1.2599,-1.2696,.2327;.5507,1.8755,1.4098;1.1799,1.4404,.8055;-.275,1.9025,.8936; 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 392.6175477618 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 3.358e-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:-1.1173,-1.7789,-1.4495;-1.9307,-1.3976,-1.1076;-.5288,-1.8703,-.6631;2.9279,.4061,-.7501;-.3259,-.4141,2.6851;.0101,.4294,2.3116;.2368,.3589,-2.4616;-.279,-.4277,-2.1705;-1.2763,-.372,2.5434;.6266,.1076,-3.3048;2.0231,.3511,-.4309;1.449,.3915,-1.2301;-1.838,1.4523,-.0767;-1.4676,1.3772,-.9612;-1.8447,.5451,.2437;.6386,-1.9262,.5917;.2448,-1.4617,1.3614;1.2599,-1.2696,.2327;.5507,1.8755,1.4098;1.1799,1.4404,.8055;-.275,1.9025,.8936; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1557 GEPOL Volume 827.4842 GEPOL Surface-area 677.8195 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00564881 392.61754776 -926.62319657 -1517.11294857 590.48975200 -0.07774822 -1064.67929343 530.67364462 2.00627882 34.999945333800 34.999945333800 69.999890667600 -35.076989596306 -3.123028518850 -38.200018115156 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 -530.4202 -530.2161 -530.1513 -530.0710 -530.0186 -529.8656 -529.8297 -30.5158 -30.3669 -30.1700 -30.0762 -29.8349 -29.6719 -29.4350 -16.2641 -16.0420 -15.9038 -15.8184 -15.7803 -15.6432 -15.5222 -13.2036 -12.6481 -12.5347 -12.4626 -12.1611 -12.0684 -11.6133 -10.2313 -10.1549 -10.0258 -9.9613 -9.9447 -9.7981 -9.7385 2.3742 3.9988 4.3845 5.1395 5.5649 6.2756 6.8388 7.7093 8.1958 8.6430 8.8852 9.0902 9.4793 9.8700 22.2965 22.7957 22.9956 23.4218 23.8282 24.3139 24.3876 25.1368 25.5819 25.7223 26.1348 26.6515 26.8816 27.3073 27.7646 27.8115 27.8335 28.7740 28.8388 29.5899 30.0326 30.6500 31.2025 31.7591 31.7992 32.7039 32.9459 33.7538 34.0180 34.4373 35.7828 36.1692 37.9367 38.8318 39.7757 45.6626 47.7119 48.0311 48.1638 48.2547 48.3919 48.4536 48.5135 48.5661 48.6590 48.6918 48.8242 48.8605 49.0135 49.1443 49.1846 49.3528 49.4720 49.5756 49.9893 50.5464 51.0839 52.9502 53.4401 53.7968 54.5453 54.7704 55.4803 65.2456 67.9616 68.5322 69.1561 69.4329 69.8392 70.3091 72.7838 73.7992 73.8850 74.7191 74.8504 75.0302 75.3901 685.9430 689.4530 691.3846 692.8165 694.5977 695.2154 696.5375 -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 -0.919308 0.458278 0.458307 0.467001 -0.912053 0.451275 -0.912344 0.461528 0.459823 0.463077 -0.901310 0.465861 -0.880343 0.460039 0.462933 -0.941734 0.449705 0.447400 -0.936475 0.452112 0.446229 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 8.9193 0.5417 0.5417 0.5330 8.9121 0.5487 8.9123 0.5385 0.5402 0.5369 8.9013 0.5341 8.8803 0.5400 0.5371 8.9417 0.5503 0.5526 8.9365 0.5479 0.5538 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 -0.9193 0.4583 0.4583 0.4670 -0.9121 0.4513 -0.9123 0.4615 0.4598 0.4631 -0.9013 0.4659 -0.8803 0.4600 0.4629 -0.9417 0.4497 0.4474 -0.9365 0.4521 0.4462 1.6218 0.7778 0.8184 0.7675 1.6287 0.8261 1.6373 0.8128 0.7736 0.7704 1.6753 0.8073 1.6583 0.7852 0.7794 1.5997 0.8256 0.8203 1.6051 0.8183 0.8218 1.6218 0.7778 0.8184 0.7675 1.6287 0.8261 1.6373 0.8128 0.7736 0.7704 1.6753 0.8073 1.6583 0.7852 0.7794 1.5997 0.8256 0.8203 1.6051 0.8183 0.8218 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7705 0.6476 0.1621 0.1705 0.7650 0.6652 0.7731 0.1517 0.1596 0.6478 0.7700 0.1608 0.6422 0.1140 0.1195 0.7556 0.7572 0.1202 0.6756 0.7059 0.6984 0.7028 0 1 0 2 0 7 2 15 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 11 10 11 10 17 10 19 12 13 12 14 12 20 15 16 15 17 18 19 18 20 -0.007749919 -533.957394570914 -0.19987 -0.07997 -0.27984 -0.03031 0.11584 0.08553 -1.94045 -0.20127 -2.14172 2.16161 5.49439 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:-1.1132,-1.7803,-1.4518;-1.9224,-1.3974,-1.1004;-.522,-1.8809,-.6683;2.9246,.4116,-.7528;-.3299,-.4122,2.6883;.0084,.4302,2.314;.2334,.3617,-2.4601;-.2806,-.4273,-2.1714;-1.2796,-.3704,2.5399;.6232,.1131,-3.3039;2.0206,.3397,-.4318;1.4439,.392,-1.2291;-1.8372,1.4584,-.0784;-1.4671,1.3812,-.9632;-1.8493,.551,.243;.642,-1.9252,.5952;.2453,-1.4612,1.3632;1.2632,-1.2685,.2357;.5536,1.8708,1.408;1.1799,1.4319,.8034;-.2725,1.9015,.8929; 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 392.6459805943 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 3.369e-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:-1.1132,-1.7803,-1.4518;-1.9224,-1.3974,-1.1004;-.522,-1.8809,-.6683;2.9246,.4116,-.7528;-.3299,-.4122,2.6883;.0084,.4302,2.314;.2334,.3617,-2.4601;-.2806,-.4273,-2.1714;-1.2796,-.3704,2.5399;.6232,.1131,-3.3039;2.0206,.3397,-.4318;1.4439,.392,-1.2291;-1.8372,1.4584,-.0784;-1.4671,1.3812,-.9632;-1.8493,.551,.243;.642,-1.9252,.5952;.2453,-1.4612,1.3632;1.2632,-1.2685,.2357;.5536,1.8708,1.408;1.1799,1.4319,.8034;-.2725,1.9015,.8929; 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 1560 GEPOL Volume 827.4022 GEPOL Surface-area 677.4212 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00576628 392.64598059 -926.65174687 -1517.17767947 590.52593260 -0.07775657 -1064.67536302 530.66959674 2.00628672 34.999940664925 34.999940664925 69.999881329850 -35.076386712019 -3.123039131397 -38.199425843415 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 -530.4251 -530.2291 -530.1492 -530.0656 -530.0332 -529.8663 -529.8187 -30.5137 -30.3639 -30.1654 -30.0744 -29.8327 -29.6710 -29.4303 -16.2619 -16.0392 -15.8909 -15.8164 -15.7747 -15.6414 -15.5221 -13.2111 -12.6520 -12.5308 -12.4566 -12.1633 -12.0780 -11.6091 -10.2311 -10.1570 -10.0241 -9.9667 -9.9409 -9.7942 -9.7328 2.3699 3.9938 4.3857 5.1356 5.5674 6.2689 6.8440 7.7256 8.1961 8.6348 8.9019 9.1040 9.4771 9.8526 22.2954 22.7880 22.9961 23.4185 23.8314 24.3068 24.3840 25.1306 25.5802 25.7257 26.1284 26.6469 26.8777 27.3175 27.7705 27.8128 27.8339 28.7696 28.8333 29.5957 30.0510 30.6614 31.2140 31.7522 31.7914 32.6791 32.9479 33.7528 34.0140 34.4355 35.7967 36.1825 37.9610 38.8289 39.7564 45.6539 47.7163 48.0371 48.1652 48.2484 48.3890 48.4496 48.5022 48.5677 48.6602 48.6905 48.8258 48.8608 49.0130 49.1481 49.1832 49.3575 49.4612 49.5718 49.9909 50.5520 51.0913 52.9340 53.4322 53.7846 54.5445 54.7888 55.4902 65.2314 67.9480 68.4987 69.1541 69.4558 69.8311 70.2957 72.7630 73.8063 73.8618 74.7420 74.8379 75.0305 75.3675 685.9315 689.4580 691.3862 692.8272 694.5948 695.2097 696.5248 -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 -0.918980 0.458450 0.458159 0.467285 -0.912230 0.451209 -0.912178 0.461640 0.459680 0.463050 -0.901203 0.466073 -0.880549 0.460042 0.463193 -0.942391 0.449231 0.447878 -0.936615 0.452028 0.446230 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 8.9190 0.5416 0.5418 0.5327 8.9122 0.5488 8.9122 0.5384 0.5403 0.5370 8.9012 0.5339 8.8805 0.5400 0.5368 8.9424 0.5508 0.5521 8.9366 0.5480 0.5538 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 -0.9190 0.4584 0.4582 0.4673 -0.9122 0.4512 -0.9122 0.4616 0.4597 0.4630 -0.9012 0.4661 -0.8805 0.4600 0.4632 -0.9424 0.4492 0.4479 -0.9366 0.4520 0.4462 1.6226 0.7776 0.8186 0.7673 1.6282 0.8262 1.6378 0.8126 0.7737 0.7704 1.6762 0.8071 1.6580 0.7853 0.7790 1.5988 0.8261 0.8201 1.6050 0.8184 0.8218 1.6226 0.7776 0.8186 0.7673 1.6282 0.8262 1.6378 0.8126 0.7737 0.7704 1.6762 0.8071 1.6580 0.7853 0.7790 1.5988 0.8261 0.8201 1.6050 0.8184 0.8218 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7704 0.6484 0.1623 0.1700 0.7647 0.6653 0.7732 0.1513 0.1597 0.6476 0.7700 0.1611 0.6416 0.1152 0.1198 0.7554 0.7572 0.1203 0.6764 0.7045 0.6982 0.7027 0 1 0 2 0 7 2 15 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 11 10 11 10 17 10 19 12 13 12 14 12 20 15 16 15 17 18 19 18 20 -0.007750507 -533.957433826289 -0.20271 -0.07913 -0.28184 -0.01601 0.11773 0.10172 -1.94438 -0.20776 -2.15214 2.17290 5.52308 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:-1.1065,-1.7826,-1.4511;-1.915,-1.3979,-1.0989;-.5166,-1.8831,-.6655;2.9205,.4067,-.754;-.3379,-.4116,2.6893;.0041,.4298,2.315;.2275,.366,-2.4582;-.2845,-.4255,-2.1724;-1.2872,-.368,2.5368;.6166,.1214,-3.3035;2.0162,.3358,-.4344;1.4389,.3862,-1.2315;-1.8385,1.4658,-.0806;-1.4661,1.3897,-.9659;-1.8533,.5569,.2399;.6514,-1.925,.5984;.255,-1.4654,1.3685;1.2722,-1.2657,.2415;.556,1.8649,1.4062;1.181,1.4238,.8017;-.2699,1.8974,.891; 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 392.6615248958 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 3.380e-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:-1.1065,-1.7826,-1.4511;-1.915,-1.3979,-1.0989;-.5166,-1.8831,-.6655;2.9205,.4067,-.754;-.3379,-.4116,2.6893;.0041,.4298,2.315;.2275,.366,-2.4582;-.2845,-.4255,-2.1724;-1.2872,-.368,2.5368;.6166,.1214,-3.3035;2.0162,.3358,-.4344;1.4389,.3862,-1.2315;-1.8385,1.4658,-.0806;-1.4661,1.3897,-.9659;-1.8533,.5569,.2399;.6514,-1.925,.5984;.255,-1.4654,1.3685;1.2722,-1.2657,.2415;.556,1.8649,1.4062;1.181,1.4238,.8017;-.2699,1.8974,.891; 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 1555 GEPOL Volume 827.3122 GEPOL Surface-area 677.2485 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00585033 392.66152490 -926.66737522 -1517.21755030 590.55017508 -0.07769233 -1064.66732109 530.66147076 2.00630228 34.999934913221 34.999934913221 69.999869826441 -35.075377331652 -3.123023292091 -38.198400623744 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 -530.4246 -530.2338 -530.1534 -530.0600 -530.0385 -529.8619 -529.8161 -30.5098 -30.3551 -30.1574 -30.0726 -29.8323 -29.6672 -29.4270 -16.2677 -16.0319 -15.8767 -15.8164 -15.7659 -15.6401 -15.5210 -13.2132 -12.6587 -12.5219 -12.4500 -12.1613 -12.0821 -11.6027 -10.2272 -10.1551 -10.0304 -9.9684 -9.9381 -9.7916 -9.7286 2.3668 3.9941 4.3860 5.1301 5.5675 6.2625 6.8467 7.7300 8.1943 8.6305 8.9068 9.1148 9.4832 9.8313 22.2917 22.7899 22.9851 23.4178 23.8352 24.3061 24.3808 25.1315 25.5590 25.7241 26.1208 26.6488 26.8713 27.3279 27.7711 27.8126 27.8394 28.7581 28.8483 29.5924 30.0695 30.6627 31.2360 31.7496 31.7842 32.6566 32.9472 33.7582 33.9952 34.4163 35.8038 36.1917 37.9825 38.8239 39.7622 45.6386 47.7237 48.0398 48.1752 48.2423 48.3903 48.4557 48.4962 48.5749 48.6623 48.6850 48.8317 48.8564 49.0151 49.1546 49.1895 49.3559 49.4592 49.5698 49.9923 50.5387 51.1107 52.9258 53.4335 53.7741 54.5407 54.7872 55.4863 65.2035 67.9328 68.4885 69.1653 69.4755 69.8461 70.2948 72.7144 73.8002 73.8613 74.7196 74.8078 75.0399 75.3397 685.9151 689.4694 691.3791 692.8406 694.5917 695.2164 696.5071 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 -0.918504 0.458460 0.457909 0.467465 -0.912631 0.451144 -0.911949 0.461783 0.459461 0.463147 -0.901120 0.466323 -0.880590 0.459938 0.463307 -0.942598 0.448874 0.448276 -0.936902 0.452199 0.446006 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 8.9185 0.5415 0.5421 0.5325 8.9126 0.5489 8.9119 0.5382 0.5405 0.5369 8.9011 0.5337 8.8806 0.5401 0.5367 8.9426 0.5511 0.5517 8.9369 0.5478 0.5540 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 -0.9185 0.4585 0.4579 0.4675 -0.9126 0.4511 -0.9119 0.4618 0.4595 0.4631 -0.9011 0.4663 -0.8806 0.4599 0.4633 -0.9426 0.4489 0.4483 -0.9369 0.4522 0.4460 1.6233 0.7775 0.8187 0.7672 1.6273 0.8262 1.6386 0.8124 0.7740 0.7703 1.6769 0.8069 1.6579 0.7856 0.7788 1.5986 0.8264 0.8199 1.6046 0.8184 0.8221 1.6233 0.7775 0.8187 0.7672 1.6273 0.8262 1.6386 0.8124 0.7740 0.7703 1.6769 0.8069 1.6579 0.7856 0.7788 1.5986 0.8264 0.8199 1.6046 0.8184 0.8221 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7704 0.6490 0.1626 0.1696 0.7645 0.6652 0.7734 0.1503 0.1597 0.6472 0.7699 0.1618 0.6406 0.1162 0.1204 0.7551 0.7572 0.1204 0.6777 0.7034 0.6975 0.7028 0 1 0 2 0 7 2 15 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 11 10 11 10 17 10 19 12 13 12 14 12 20 15 16 15 17 18 19 18 20 -0.007749867 -533.957451836411 -0.20026 -0.07719 -0.27744 -0.01658 0.11785 0.10127 -1.94458 -0.21698 -2.16156 2.18165 5.54531 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:-1.1065,-1.7826,-1.4511;-1.915,-1.3979,-1.0989;-.5166,-1.8831,-.6655;2.9205,.4067,-.754;-.3379,-.4116,2.6893;.0041,.4298,2.315;.2275,.366,-2.4582;-.2845,-.4255,-2.1724;-1.2872,-.368,2.5368;.6166,.1214,-3.3035;2.0162,.3358,-.4344;1.4389,.3862,-1.2315;-1.8385,1.4658,-.0806;-1.4661,1.3897,-.9659;-1.8533,.5569,.2399;.6514,-1.925,.5984;.255,-1.4654,1.3685;1.2722,-1.2657,.2415;.556,1.8649,1.4062;1.181,1.4238,.8017;-.2699,1.8974,.891; 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 392.6615248958 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 3.380e-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:-1.1065,-1.7826,-1.4511;-1.915,-1.3979,-1.0989;-.5166,-1.8831,-.6655;2.9205,.4067,-.754;-.3379,-.4116,2.6893;.0041,.4298,2.315;.2275,.366,-2.4582;-.2845,-.4255,-2.1724;-1.2872,-.368,2.5368;.6166,.1214,-3.3035;2.0162,.3358,-.4344;1.4389,.3862,-1.2315;-1.8385,1.4658,-.0806;-1.4661,1.3897,-.9659;-1.8533,.5569,.2399;.6514,-1.925,.5984;.255,-1.4654,1.3685;1.2722,-1.2657,.2415;.556,1.8649,1.4062;1.181,1.4238,.8017;-.2699,1.8974,.891; 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 1555 GEPOL Volume 827.3122 GEPOL Surface-area 677.2485 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00587291 392.66152490 -926.66739781 -1517.21893449 590.55153669 -0.07769239 -1064.66886778 530.66299487 2.00629944 34.999934915400 34.999934915400 69.999869830800 -35.075419449709 -3.123024915198 -38.198444364907 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 -530.4334 -530.2312 -530.1546 -530.0615 -530.0443 -529.8615 -529.8159 -30.5113 -30.3580 -30.1580 -30.0736 -29.8329 -29.6676 -29.4274 -16.2682 -16.0345 -15.8780 -15.8176 -15.7662 -15.6401 -15.5213 -13.2135 -12.6598 -12.5239 -12.4502 -12.1617 -12.0834 -11.6026 -10.2294 -10.1557 -10.0312 -9.9701 -9.9384 -9.7915 -9.7289 2.3658 3.9937 4.3856 5.1293 5.5669 6.2623 6.8459 7.7288 8.1940 8.6300 8.9063 9.1146 9.4829 9.8306 22.2917 22.7888 22.9848 23.4168 23.8346 24.3060 24.3803 25.1301 25.5582 25.7240 26.1201 26.6481 26.8698 27.3273 27.7704 27.8119 27.8385 28.7567 28.8480 29.5919 30.0694 30.6617 31.2360 31.7487 31.7835 32.6565 32.9471 33.7576 33.9937 34.4157 35.8034 36.1903 37.9820 38.8234 39.7617 45.6377 47.7214 48.0394 48.1749 48.2408 48.3905 48.4558 48.4949 48.5727 48.6616 48.6839 48.8312 48.8563 49.0152 49.1537 49.1888 49.3556 49.4579 49.5699 49.9906 50.5380 51.1104 52.9252 53.4330 53.7734 54.5400 54.7866 55.4864 65.2009 67.9327 68.4875 69.1651 69.4751 69.8454 70.2946 72.7118 73.8004 73.8607 74.7199 74.8067 75.0391 75.3394 685.9133 689.4644 691.3768 692.8398 694.5917 695.2151 696.5060 -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 -0.918546 0.458485 0.457909 0.467467 -0.912654 0.451145 -0.911957 0.461802 0.459441 0.463174 -0.901101 0.466327 -0.880688 0.459973 0.463349 -0.942594 0.448868 0.448290 -0.936904 0.452206 0.446007 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 8.9185 0.5415 0.5421 0.5325 8.9127 0.5489 8.9120 0.5382 0.5406 0.5368 8.9011 0.5337 8.8807 0.5400 0.5367 8.9426 0.5511 0.5517 8.9369 0.5478 0.5540 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 -0.9185 0.4585 0.4579 0.4675 -0.9127 0.4511 -0.9120 0.4618 0.4594 0.4632 -0.9011 0.4663 -0.8807 0.4600 0.4633 -0.9426 0.4489 0.4483 -0.9369 0.4522 0.4460 1.6232 0.7774 0.8187 0.7672 1.6273 0.8262 1.6386 0.8124 0.7740 0.7703 1.6770 0.8069 1.6578 0.7855 0.7788 1.5986 0.8264 0.8199 1.6046 0.8184 0.8221 1.6232 0.7774 0.8187 0.7672 1.6273 0.8262 1.6386 0.8124 0.7740 0.7703 1.6770 0.8069 1.6578 0.7855 0.7788 1.5986 0.8264 0.8199 1.6046 0.8184 0.8221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7704 0.6490 0.1625 0.1697 0.7645 0.6652 0.7734 0.1502 0.1598 0.6472 0.7699 0.1619 0.6406 0.1162 0.1205 0.7551 0.7572 0.1204 0.6777 0.7033 0.6975 0.7028 0 1 0 2 0 7 2 15 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 11 10 11 10 17 10 19 12 13 12 14 12 20 15 16 15 17 18 19 18 20 -0.007749867 -533.957474421171 -0.20026 -0.07700 -0.27725 -0.01658 0.11785 0.10127 -1.94458 -0.21726 -2.16184 2.18190 5.54595