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 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:.6745,-.055,-3.1274;.6511,-.8395,-2.5339;1.5522,-.0784,-3.5201;1.2648,-1.6544,-.6767;-.8627,1.3566,-.6203;1.9492,-.4625,.6401;1.2843,-.607,1.3562;-1.6211,-1.4457,.1882;-1.7577,-.5072,-.0901;2.812,-.5063,1.063;-2.4947,-1.8485,.2023;.6629,-2.0931,-1.3033;-.2071,-1.9917,-.8743;-1.8187,1.1362,-.5214;-2.1589,1.1417,-1.422;-.5556,1.9484,2.5156;-1.4347,2.0162,2.1292;.0317,2.1984,1.7949;.8341,1.6012,-.9295;.816,1.1057,-1.7758;1.2805,.9868,-.3187;-.0485,-.7985,2.4175;-.262,.1484,2.5302;-.6844,-1.1074,1.745; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.2905925253 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 3.285e-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 0.009 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:.6745,-.055,-3.1274;.6511,-.8395,-2.5339;1.5522,-.0784,-3.5201;1.2648,-1.6544,-.6767;-.8627,1.3566,-.6203;1.9492,-.4625,.6401;1.2843,-.607,1.3562;-1.6211,-1.4457,.1882;-1.7577,-.5072,-.0901;2.812,-.5063,1.063;-2.4947,-1.8485,.2023;.6629,-2.0931,-1.3033;-.2071,-1.9917,-.8743;-1.8187,1.1362,-.5214;-2.1589,1.1417,-1.422;-.5556,1.9484,2.5156;-1.4347,2.0162,2.1292;.0317,2.1984,1.7949;.8341,1.6012,-.9295;.816,1.1057,-1.7758;1.2805,.9868,-.3187;-.0485,-.7985,2.4175;-.262,.1484,2.5302;-.6844,-1.1074,1.745; 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 1754 GEPOL Volume 941.4205 GEPOL Surface-area 763.3726 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -610.29682982 497.29059253 -1107.58742235 -1831.86542363 724.27800128 -0.06546254 -1216.76709177 606.47026195 2.00630957 39.999962212315 39.999962212315 79.999924424629 -40.087631567510 -3.572125997822 -43.659757565332 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4737 -530.2384 -530.1801 -530.1247 -529.9840 -529.8937 -529.8569 -529.7990 -30.5382 -30.4081 -30.1942 -30.0904 -30.0018 -29.6993 -29.5434 -29.4248 -16.1709 -16.1126 -16.0266 -15.8396 -15.7787 -15.6889 -15.6244 -15.5382 -13.3251 -12.9218 -12.6644 -12.3639 -12.2453 -12.1291 -11.9635 -11.4054 -10.2443 -10.1223 -10.1011 -10.0143 -9.9048 -9.8304 -9.7858 -9.7508 2.6392 4.0898 4.3800 4.5152 5.2921 5.8456 6.4653 6.6562 7.3908 8.1809 8.6939 9.0711 9.1514 9.4519 9.5584 9.7866 21.9503 22.4231 22.6731 23.2052 23.5399 23.9030 24.2801 24.6343 25.2065 25.3865 25.7631 26.3644 26.4706 26.6780 26.9890 27.1833 27.5677 28.1125 28.2507 28.6783 29.0008 29.7012 30.0078 30.5510 30.8872 31.0726 31.4049 32.0243 32.4217 33.0301 33.0929 33.4098 33.9570 34.6439 34.9546 36.3811 37.2482 37.7926 38.9536 39.4230 46.7577 47.7699 47.8208 48.0830 48.2515 48.2802 48.4299 48.4721 48.4810 48.6060 48.6554 48.7029 48.7531 48.8080 48.9404 48.9774 49.0300 49.1143 49.1796 49.3164 49.4956 49.5311 50.5411 50.6630 51.3083 53.2005 53.3866 53.8700 54.5131 54.7770 54.9379 55.8727 65.0781 68.0306 68.6826 69.2093 69.4876 69.8122 70.2897 70.4830 72.6339 74.0260 74.2758 74.4264 74.7230 75.0076 75.2397 75.7039 686.9126 688.7032 689.6275 692.3682 694.5905 695.0134 695.9006 696.6551 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.916496 0.454324 0.456454 0.449504 0.459850 -0.904599 0.461908 -0.901611 0.467674 0.466013 0.467243 -0.935357 0.453071 -0.913653 0.460163 -0.872045 0.466414 0.467078 -0.946948 0.447746 0.450654 -0.940471 0.451089 0.451994 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9165 0.5457 0.5435 0.5505 0.5401 8.9046 0.5381 8.9016 0.5323 0.5340 0.5328 8.9354 0.5469 8.9137 0.5398 8.8720 0.5336 0.5329 8.9469 0.5523 0.5493 8.9405 0.5489 0.5480 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9165 0.4543 0.4565 0.4495 0.4599 -0.9046 0.4619 -0.9016 0.4677 0.4660 0.4672 -0.9354 0.4531 -0.9137 0.4602 -0.8720 0.4664 0.4671 -0.9469 0.4477 0.4507 -0.9405 0.4511 0.4520 1.6208 0.8222 0.7760 0.8186 0.8180 1.6693 0.8138 1.6798 0.8066 0.7683 0.7671 1.6078 0.8166 1.6337 0.7728 1.6745 0.7712 0.7708 1.5946 0.8277 0.8200 1.6037 0.8202 0.8182 1.6208 0.8222 0.7760 0.8186 0.8180 1.6693 0.8138 1.6798 0.8066 0.7683 0.7671 1.6078 0.8166 1.6337 0.7728 1.6745 0.7712 0.7708 1.5946 0.8277 0.8200 1.6037 0.8202 0.8182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6603 0.7775 0.1514 0.1603 0.1125 0.7054 0.6474 0.1676 0.6333 0.7658 0.1204 0.1776 0.6318 0.7647 0.1215 0.1248 0.1696 0.6970 0.7722 0.7622 0.7605 0.1335 0.6748 0.6973 0.6874 0.6935 0 1 0 2 0 19 1 11 3 5 3 11 4 13 4 18 5 6 5 9 5 20 6 21 7 8 7 10 7 12 7 23 8 13 11 12 13 14 15 16 15 17 15 22 18 19 18 20 21 22 21 23 -0.009232156 -610.238671002435 -0.26899 -0.17736 -0.44635 0.12594 0.14330 0.26924 -0.64151 0.24367 -0.39784 0.65574 1.66675 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 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:.6741,-.057,-3.1289;.6493,-.8406,-2.5342;1.5534,-.0803,-3.5183;1.2651,-1.6554,-.6765;-.861,1.3581,-.6238;1.9494,-.4634,.6395;1.2852,-.6019,1.3574;-1.6208,-1.4457,.1869;-1.7575,-.5069,-.091;2.8125,-.5019,1.0623;-2.4946,-1.8482,.2023;.6632,-2.0942,-1.3029;-.2071,-1.9911,-.8748;-1.8164,1.1366,-.5194;-2.1631,1.1466,-1.4172;-.5614,1.9474,2.5183;-1.4346,2.0142,2.1184;.037,2.1973,1.8061;.8357,1.6011,-.9318;.8146,1.1045,-1.7774;1.2784,.9848,-.3198;-.0479,-.7994,2.417;-.263,.147,2.5325;-.6832,-1.1074,1.7435; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.2386234629 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 3.285e-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 0.008 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:.6741,-.057,-3.1289;.6493,-.8406,-2.5342;1.5534,-.0803,-3.5183;1.2651,-1.6554,-.6765;-.861,1.3581,-.6238;1.9494,-.4634,.6395;1.2852,-.6019,1.3574;-1.6208,-1.4457,.1869;-1.7575,-.5069,-.091;2.8125,-.5019,1.0623;-2.4946,-1.8482,.2023;.6632,-2.0942,-1.3029;-.2071,-1.9911,-.8748;-1.8164,1.1366,-.5194;-2.1631,1.1466,-1.4172;-.5614,1.9474,2.5183;-1.4346,2.0142,2.1184;.037,2.1973,1.8061;.8357,1.6011,-.9318;.8146,1.1045,-1.7774;1.2784,.9848,-.3198;-.0479,-.7994,2.417;-.263,.147,2.5325;-.6832,-1.1074,1.7435; 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 1754 GEPOL Volume 941.6051 GEPOL Surface-area 763.5503 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -610.29687317 497.23862346 -1107.53549663 -1831.75710380 724.22160717 -0.06553059 -1216.76512579 606.46825262 2.00631298 39.999965922244 39.999965922244 79.999931844489 -40.087264455708 -3.572098195676 -43.659362651384 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4743 -530.2364 -530.1798 -530.1279 -529.9893 -529.8923 -529.8595 -529.8031 -30.5362 -30.4059 -30.1942 -30.0909 -30.0020 -29.6994 -29.5434 -29.4253 -16.1712 -16.1102 -16.0250 -15.8416 -15.7783 -15.6878 -15.6245 -15.5390 -13.3262 -12.9197 -12.6630 -12.3648 -12.2454 -12.1296 -11.9654 -11.4052 -10.2433 -10.1223 -10.1009 -10.0147 -9.9051 -9.8321 -9.7870 -9.7519 2.6382 4.0892 4.3779 4.5164 5.2900 5.8504 6.4670 6.6549 7.3774 8.1835 8.6920 9.0721 9.1525 9.4477 9.5579 9.7859 21.9521 22.4204 22.6751 23.2108 23.5368 23.9055 24.2792 24.6363 25.2050 25.3867 25.7632 26.3592 26.4712 26.6843 26.9905 27.1862 27.5653 28.1054 28.2405 28.6764 28.9977 29.7039 30.0052 30.5505 30.8882 31.0709 31.4005 32.0265 32.4319 33.0073 33.0845 33.4208 33.9671 34.6479 34.9522 36.3839 37.2352 37.8074 38.9542 39.4289 46.7565 47.7710 47.8227 48.0834 48.2511 48.2789 48.4296 48.4741 48.4811 48.6060 48.6592 48.7034 48.7538 48.8090 48.9428 48.9760 49.0295 49.1127 49.1784 49.3134 49.4977 49.5360 50.5417 50.6630 51.3018 53.2007 53.3891 53.8693 54.5061 54.7814 54.9273 55.8732 65.0696 68.0314 68.7060 69.1992 69.4874 69.8116 70.2877 70.4854 72.6256 74.0063 74.2750 74.4032 74.7263 75.0147 75.2286 75.7201 686.9067 688.6998 689.6330 692.3683 694.5934 695.0157 695.8902 696.6520 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.916474 0.454289 0.456469 0.449513 0.459775 -0.904585 0.461962 -0.901622 0.467761 0.466013 0.467236 -0.935440 0.453084 -0.913528 0.460212 -0.872067 0.466279 0.467032 -0.946902 0.447735 0.450601 -0.940373 0.451063 0.451965 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9165 0.5457 0.5435 0.5505 0.5402 8.9046 0.5380 8.9016 0.5322 0.5340 0.5328 8.9354 0.5469 8.9135 0.5398 8.8721 0.5337 0.5330 8.9469 0.5523 0.5494 8.9404 0.5489 0.5480 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9165 0.4543 0.4565 0.4495 0.4598 -0.9046 0.4620 -0.9016 0.4678 0.4660 0.4672 -0.9354 0.4531 -0.9135 0.4602 -0.8721 0.4663 0.4670 -0.9469 0.4477 0.4506 -0.9404 0.4511 0.4520 1.6208 0.8223 0.7760 0.8186 0.8181 1.6693 0.8138 1.6798 0.8064 0.7683 0.7671 1.6077 0.8166 1.6339 0.7727 1.6744 0.7716 0.7707 1.5947 0.8277 0.8201 1.6038 0.8202 0.8182 1.6208 0.8223 0.7760 0.8186 0.8181 1.6693 0.8138 1.6798 0.8064 0.7683 0.7671 1.6077 0.8166 1.6339 0.7727 1.6744 0.7716 0.7707 1.5947 0.8277 0.8201 1.6038 0.8202 0.8182 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6604 0.7775 0.1513 0.1603 0.1124 0.7055 0.6472 0.1680 0.6333 0.7658 0.1205 0.1775 0.6317 0.7647 0.1216 0.1248 0.1696 0.6969 0.7722 0.7620 0.7608 0.1334 0.6748 0.6972 0.6875 0.6935 0 1 0 2 0 19 1 11 3 5 3 11 4 13 4 18 5 6 5 9 5 20 6 21 7 8 7 10 7 12 7 23 8 13 11 12 13 14 15 16 15 17 15 22 18 19 18 20 21 22 21 23 -0.009230974 -610.238714778135 -0.26670 -0.17790 -0.44460 0.14012 0.14329 0.28341 -0.63932 0.24399 -0.39533 0.65900 1.67504 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 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:.677,-.0612,-3.132;.6515,-.8435,-2.5358;1.5577,-.0837,-3.5182;1.2654,-1.6551,-.6756;-.8615,1.3577,-.624;1.9493,-.4594,.6396;1.2852,-.6069,1.3557;-1.6206,-1.4446,.1856;-1.7575,-.5059,-.0926;2.8123,-.4965,1.0626;-2.4942,-1.8474,.2014;.6637,-2.0947,-1.3017;-.2067,-1.9912,-.874;-1.8171,1.1386,-.5147;-2.171,1.1561,-1.4095;-.5644,1.9469,2.5209;-1.4346,2.0122,2.1139;.0392,2.1964,1.8129;.8336,1.5996,-.9357;.8163,1.1026,-1.7812;1.2783,.9858,-.3226;-.0475,-.7996,2.4168;-.2647,.1461,2.5335;-.6821,-1.108,1.7429; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.1593741510 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 3.284e-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 0.008 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:.677,-.0612,-3.132;.6515,-.8435,-2.5358;1.5577,-.0837,-3.5182;1.2654,-1.6551,-.6756;-.8615,1.3577,-.624;1.9493,-.4594,.6396;1.2852,-.6069,1.3557;-1.6206,-1.4446,.1856;-1.7575,-.5059,-.0926;2.8123,-.4965,1.0626;-2.4942,-1.8474,.2014;.6637,-2.0947,-1.3017;-.2067,-1.9912,-.874;-1.8171,1.1386,-.5147;-2.171,1.1561,-1.4095;-.5644,1.9469,2.5209;-1.4346,2.0122,2.1139;.0392,2.1964,1.8129;.8336,1.5996,-.9357;.8163,1.1026,-1.7812;1.2783,.9858,-.3226;-.0475,-.7996,2.4168;-.2647,.1461,2.5335;-.6821,-1.108,1.7429; 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 1754 GEPOL Volume 941.7651 GEPOL Surface-area 763.6393 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -610.29688055 497.15937415 -1107.45625470 -1831.60454455 724.14828985 -0.06545496 -1216.76401857 606.46713802 2.00631484 39.999962663957 39.999962663957 79.999925327914 -40.087116104875 -3.572081632226 -43.659197737101 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4750 -530.2360 -530.1800 -530.1256 -529.9881 -529.8937 -529.8608 -529.8038 -30.5352 -30.4046 -30.1933 -30.0901 -30.0010 -29.6994 -29.5428 -29.4253 -16.1726 -16.1086 -16.0256 -15.8412 -15.7775 -15.6876 -15.6234 -15.5403 -13.3250 -12.9220 -12.6616 -12.3670 -12.2446 -12.1267 -11.9623 -11.4042 -10.2431 -10.1211 -10.1020 -10.0152 -9.9058 -9.8311 -9.7865 -9.7523 2.6393 4.0882 4.3772 4.5192 5.2863 5.8530 6.4653 6.6539 7.3699 8.1818 8.6913 9.0723 9.1529 9.4470 9.5557 9.7861 21.9547 22.4211 22.6741 23.2135 23.5387 23.9091 24.2730 24.6340 25.2037 25.3849 25.7643 26.3578 26.4706 26.6818 26.9922 27.1865 27.5688 28.0945 28.2364 28.6697 28.9998 29.7080 30.0015 30.5514 30.8854 31.0683 31.4003 32.0263 32.4289 33.0021 33.0778 33.4225 33.9750 34.6521 34.9483 36.3751 37.2288 37.7951 38.9490 39.4216 46.7584 47.7667 47.8232 48.0823 48.2538 48.2803 48.4306 48.4754 48.4832 48.6046 48.6598 48.7035 48.7553 48.8104 48.9410 48.9765 49.0283 49.1085 49.1780 49.3116 49.4972 49.5364 50.5451 50.6747 51.2953 53.2001 53.3894 53.8608 54.5009 54.7797 54.9320 55.8643 65.0668 68.0267 68.7201 69.2008 69.4779 69.8049 70.2878 70.4803 72.6137 74.0126 74.2785 74.4310 74.7052 74.9980 75.2241 75.7110 686.9063 688.6924 689.6345 692.3582 694.5940 695.0193 695.8825 696.6461 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.916453 0.454260 0.456428 0.449451 0.459855 -0.904627 0.461989 -0.901677 0.467782 0.466021 0.467232 -0.935395 0.453156 -0.913545 0.460248 -0.872095 0.466123 0.467030 -0.946879 0.447714 0.450689 -0.940271 0.450958 0.452003 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9165 0.5457 0.5436 0.5505 0.5401 8.9046 0.5380 8.9017 0.5322 0.5340 0.5328 8.9354 0.5468 8.9135 0.5398 8.8721 0.5339 0.5330 8.9469 0.5523 0.5493 8.9403 0.5490 0.5480 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9165 0.4543 0.4564 0.4495 0.4599 -0.9046 0.4620 -0.9017 0.4678 0.4660 0.4672 -0.9354 0.4532 -0.9135 0.4602 -0.8721 0.4661 0.4670 -0.9469 0.4477 0.4507 -0.9403 0.4510 0.4520 1.6208 0.8223 0.7760 0.8186 0.8180 1.6693 0.8137 1.6797 0.8064 0.7683 0.7671 1.6077 0.8165 1.6340 0.7727 1.6743 0.7719 0.7706 1.5947 0.8277 0.8200 1.6039 0.8203 0.8181 1.6208 0.8223 0.7760 0.8186 0.8180 1.6693 0.8137 1.6797 0.8064 0.7683 0.7671 1.6077 0.8165 1.6340 0.7727 1.6743 0.7719 0.7706 1.5947 0.8277 0.8200 1.6039 0.8203 0.8181 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6605 0.7775 0.1512 0.1602 0.1122 0.7057 0.6468 0.1682 0.6333 0.7657 0.1206 0.1775 0.6315 0.7647 0.1217 0.1248 0.1697 0.6967 0.7721 0.7619 0.7609 0.1333 0.6750 0.6970 0.6877 0.6935 0 1 0 2 0 19 1 11 3 5 3 11 4 13 4 18 5 6 5 9 5 20 6 21 7 8 7 10 7 12 7 23 8 13 11 12 13 14 15 16 15 17 15 22 18 19 18 20 21 22 21 23 -0.009226616 -610.238731262235 -0.26163 -0.17777 -0.43940 0.13918 0.14368 0.28287 -0.63932 0.24406 -0.39525 0.65522 1.66543 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 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:.677,-.0612,-3.132;.6515,-.8435,-2.5358;1.5577,-.0837,-3.5182;1.2654,-1.6551,-.6756;-.8615,1.3577,-.624;1.9493,-.4594,.6396;1.2852,-.6069,1.3557;-1.6206,-1.4446,.1856;-1.7575,-.5059,-.0926;2.8123,-.4965,1.0626;-2.4942,-1.8474,.2014;.6637,-2.0947,-1.3017;-.2067,-1.9912,-.874;-1.8171,1.1386,-.5147;-2.171,1.1561,-1.4095;-.5644,1.9469,2.5209;-1.4346,2.0122,2.1139;.0392,2.1964,1.8129;.8336,1.5996,-.9357;.8163,1.1026,-1.7812;1.2783,.9858,-.3226;-.0475,-.7996,2.4168;-.2647,.1461,2.5335;-.6821,-1.108,1.7429; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.1593741510 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 3.284e-02 Time for diagonalization 0.007 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 0.017 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:.677,-.0612,-3.132;.6515,-.8435,-2.5358;1.5577,-.0837,-3.5182;1.2654,-1.6551,-.6756;-.8615,1.3577,-.624;1.9493,-.4594,.6396;1.2852,-.6069,1.3557;-1.6206,-1.4446,.1856;-1.7575,-.5059,-.0926;2.8123,-.4965,1.0626;-2.4942,-1.8474,.2014;.6637,-2.0947,-1.3017;-.2067,-1.9912,-.874;-1.8171,1.1386,-.5147;-2.171,1.1561,-1.4095;-.5644,1.9469,2.5209;-1.4346,2.0122,2.1139;.0392,2.1964,1.8129;.8336,1.5996,-.9357;.8163,1.1026,-1.7812;1.2783,.9858,-.3226;-.0475,-.7996,2.4168;-.2647,.1461,2.5335;-.6821,-1.108,1.7429; 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 1754 GEPOL Volume 941.7651 GEPOL Surface-area 763.6393 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.29688466 497.15937415 -1107.45625881 -1831.60488907 724.14863026 -0.06545472 -1216.76429495 606.46741029 2.00631439 39.999962664513 39.999962664513 79.999925329026 -40.087123782150 -3.572081914418 -43.659205696567 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4760 -530.2363 -530.1802 -530.1277 -529.9886 -529.8935 -529.8601 -529.8032 -30.5355 -30.4050 -30.1936 -30.0902 -30.0013 -29.6994 -29.5429 -29.4253 -16.1728 -16.1088 -16.0258 -15.8420 -15.7777 -15.6875 -15.6234 -15.5403 -13.3250 -12.9224 -12.6617 -12.3672 -12.2449 -12.1269 -11.9623 -11.4042 -10.2434 -10.1212 -10.1021 -10.0157 -9.9059 -9.8311 -9.7865 -9.7522 2.6392 4.0881 4.3771 4.5192 5.2862 5.8528 6.4653 6.6538 7.3697 8.1818 8.6912 9.0721 9.1528 9.4469 9.5558 9.7858 21.9546 22.4210 22.6739 23.2136 23.5387 23.9092 24.2728 24.6335 25.2035 25.3849 25.7642 26.3576 26.4705 26.6818 26.9922 27.1865 27.5686 28.0943 28.2363 28.6697 28.9996 29.7081 30.0015 30.5513 30.8853 31.0681 31.4004 32.0263 32.4285 33.0019 33.0776 33.4223 33.9748 34.6517 34.9482 36.3749 37.2288 37.7951 38.9489 39.4216 46.7582 47.7665 47.8230 48.0822 48.2536 48.2802 48.4303 48.4752 48.4831 48.6046 48.6596 48.7033 48.7551 48.8102 48.9410 48.9764 49.0282 49.1083 49.1780 49.3116 49.4972 49.5362 50.5450 50.6746 51.2952 53.1999 53.3893 53.8608 54.5008 54.7796 54.9318 55.8642 65.0666 68.0268 68.7197 69.2008 69.4779 69.8049 70.2878 70.4802 72.6134 74.0122 74.2785 74.4310 74.7052 74.9980 75.2240 75.7104 686.9060 688.6919 689.6337 692.3580 694.5940 695.0185 695.8828 696.6460 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.916459 0.454269 0.456425 0.449444 0.459848 -0.904630 0.461988 -0.901677 0.467779 0.466024 0.467234 -0.935392 0.453160 -0.913578 0.460285 -0.872101 0.466102 0.467047 -0.946860 0.447709 0.450689 -0.940257 0.450955 0.451998 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9165 0.5457 0.5436 0.5506 0.5402 8.9046 0.5380 8.9017 0.5322 0.5340 0.5328 8.9354 0.5468 8.9136 0.5397 8.8721 0.5339 0.5330 8.9469 0.5523 0.5493 8.9403 0.5490 0.5480 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9165 0.4543 0.4564 0.4494 0.4598 -0.9046 0.4620 -0.9017 0.4678 0.4660 0.4672 -0.9354 0.4532 -0.9136 0.4603 -0.8721 0.4661 0.4670 -0.9469 0.4477 0.4507 -0.9403 0.4510 0.4520 1.6208 0.8223 0.7760 0.8186 0.8180 1.6693 0.8137 1.6797 0.8064 0.7683 0.7671 1.6077 0.8165 1.6340 0.7727 1.6743 0.7719 0.7706 1.5948 0.8277 0.8200 1.6039 0.8203 0.8182 1.6208 0.8223 0.7760 0.8186 0.8180 1.6693 0.8137 1.6797 0.8064 0.7683 0.7671 1.6077 0.8165 1.6340 0.7727 1.6743 0.7719 0.7706 1.5948 0.8277 0.8200 1.6039 0.8203 0.8182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6605 0.7775 0.1512 0.1602 0.1121 0.7057 0.6468 0.1683 0.6333 0.7657 0.1207 0.1775 0.6315 0.7647 0.1217 0.1248 0.1697 0.6967 0.7721 0.7619 0.7609 0.1333 0.6750 0.6970 0.6877 0.6935 0 1 0 2 0 19 1 11 3 5 3 11 4 13 4 18 5 6 5 9 5 20 6 21 7 8 7 10 7 12 7 23 8 13 11 12 13 14 15 16 15 17 15 22 18 19 18 20 21 22 21 23 -0.009226616 -610.238735376126 -0.26163 -0.17774 -0.43937 0.13918 0.14360 0.28278 -0.63932 0.24395 -0.39537 0.65523 1.66547