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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.1667,-1.3814,-2.0795;-.048,-.4665,-2.3396;-.4357,-1.5676,-1.3363;.9233,-1.3653,2.3856;-.4462,-1.94,.9044;-1.2609,1.5484,-2.0902;.6131,.22,3.2712;1.4093,.7051,3.0299;-2.6329,1.8504,-1.0591;-3.2154,1.1024,-1.2237;-.0555,.5482,2.6396;-2.1843,1.6263,-.2202;-1.2137,-1.6599,.3483;-1.952,-2.2159,.6156;1.025,-2.1333,1.7887;1.5983,-1.7982,1.0747;-.4103,1.3343,-2.5374;-.3982,1.8457,-3.3519;2.2514,-.8986,-.4142;1.5657,-1.1232,-1.0888;3.0998,-1.0781,-.8309;-1.0532,1.0065,1.1112;-.2266,1.2776,.6472;-1.1855,.0725,.8476;1.2151,1.7034,-.2826;1.693,.8531,-.2746;.7488,1.6978,-1.1385; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 614.4392536114 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 3.436e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.032 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.1667,-1.3814,-2.0795;-.048,-.4665,-2.3396;-.4357,-1.5676,-1.3363;.9233,-1.3653,2.3856;-.4462,-1.94,.9044;-1.2609,1.5484,-2.0902;.6131,.22,3.2712;1.4093,.7051,3.0299;-2.6329,1.8504,-1.0591;-3.2154,1.1024,-1.2237;-.0555,.5482,2.6396;-2.1843,1.6263,-.2202;-1.2137,-1.6599,.3483;-1.952,-2.2159,.6156;1.025,-2.1333,1.7887;1.5983,-1.7982,1.0747;-.4103,1.3343,-2.5374;-.3982,1.8457,-3.3519;2.2514,-.8986,-.4142;1.5657,-1.1232,-1.0888;3.0998,-1.0781,-.8309;-1.0532,1.0065,1.1112;-.2266,1.2776,.6472;-1.1855,.0725,.8476;1.2151,1.7034,-.2826;1.693,.8531,-.2746;.7488,1.6978,-1.1385; 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 1955 GEPOL Volume 1044.9592 GEPOL Surface-area 821.5665 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59631394 614.43925361 -1301.03556755 -2170.45182811 869.41626056 -0.07040397 -1368.84234062 682.24602668 2.00637642 45.000064170342 45.000064170342 90.000128340683 -45.092568431529 -4.022866952832 -49.115435384361 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3180 -530.2864 -530.2858 -530.2193 -530.1451 -530.0398 -529.9118 -529.8797 -529.8426 -30.5874 -30.3813 -30.2710 -30.1350 -29.9985 -29.9309 -29.7710 -29.4982 -29.4640 -16.3190 -16.1857 -16.0837 -15.9222 -15.8150 -15.7582 -15.6924 -15.6016 -15.5746 -13.3972 -13.0307 -12.7607 -12.5369 -12.3182 -12.2116 -12.0179 -11.9290 -11.3889 -10.2078 -10.1869 -10.1292 -10.1160 -10.0199 -9.8895 -9.8695 -9.8179 -9.7790 2.7005 4.0100 4.4016 4.4906 5.0548 6.0358 6.4677 6.5288 6.9645 8.1819 8.3514 8.5570 8.9922 9.1692 9.2206 9.3222 9.6168 9.6609 22.2124 22.7176 22.9249 23.1341 23.7031 23.7660 24.1043 24.2909 24.7065 25.1769 25.5290 25.6658 25.8689 26.1027 26.4768 27.0003 27.2595 27.4577 27.7420 28.1029 28.3232 28.8359 29.1610 29.6055 30.2771 30.4647 30.7319 31.1401 31.3626 31.6678 32.1009 32.3793 32.7680 32.9185 33.2933 33.8488 34.3185 34.4174 35.5081 36.6265 37.5932 38.2210 38.8652 39.8522 40.1101 46.3603 46.9263 48.0177 48.1299 48.1692 48.2682 48.3092 48.3854 48.4594 48.4822 48.5732 48.5802 48.6804 48.7317 48.7741 48.8267 48.9063 49.0055 49.0978 49.1394 49.2633 49.3886 49.3962 49.7473 50.1135 50.3802 52.4111 52.5300 53.1526 53.2396 53.9226 54.3478 54.6464 55.1231 55.3994 55.7385 67.2084 67.7468 68.5685 69.2534 69.3602 69.7895 69.9138 70.2348 71.2402 73.2519 73.4492 73.8134 74.3262 74.3322 74.5291 74.5894 75.0669 75.4834 687.2328 687.4332 691.5751 692.4676 693.8841 694.1225 695.5368 695.7786 696.7367 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.938176 0.455403 0.454335 0.447444 0.464226 0.465795 -0.904078 0.458232 -0.903175 0.462303 0.452947 0.457906 -0.897164 0.469810 -0.938670 0.452657 -0.898233 0.469380 -0.898136 0.463128 0.468172 -0.933012 0.451550 0.455750 -0.939524 0.450309 0.450822 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9382 0.5446 0.5457 0.5526 0.5358 0.5342 8.9041 0.5418 8.9032 0.5377 0.5471 0.5421 8.8972 0.5302 8.9387 0.5473 8.8982 0.5306 8.8981 0.5369 0.5318 8.9330 0.5484 0.5442 8.9395 0.5497 0.5492 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9382 0.4554 0.4543 0.4474 0.4642 0.4658 -0.9041 0.4582 -0.9032 0.4623 0.4529 0.4579 -0.8972 0.4698 -0.9387 0.4527 -0.8982 0.4694 -0.8981 0.4631 0.4682 -0.9330 0.4516 0.4558 -0.9395 0.4503 0.4508 1.6068 0.8151 0.8136 0.8258 0.8102 0.8077 1.6343 0.7751 1.6424 0.7709 0.8186 0.8139 1.6867 0.7648 1.6050 0.8160 1.6823 0.7651 1.6838 0.8113 0.7663 1.6465 0.8253 0.8170 1.6030 0.8212 0.8187 1.6068 0.8151 0.8136 0.8258 0.8102 0.8077 1.6343 0.7751 1.6424 0.7709 0.8186 0.8139 1.6867 0.7648 1.6050 0.8160 1.6823 0.7651 1.6838 0.8113 0.7663 1.6465 0.8253 0.8170 1.6030 0.8212 0.8187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6947 0.6969 0.1716 0.1190 0.1177 0.1399 0.6869 0.6316 0.1756 0.1614 0.6434 0.7750 0.6889 0.7719 0.6789 0.1277 0.1339 0.7624 0.1370 0.6974 0.1195 0.7627 0.1214 0.6355 0.7641 0.1267 0.6552 0.6734 0.1665 0.6942 0.6958 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 8 9 8 11 10 21 11 21 12 13 12 23 14 15 15 18 16 17 16 26 18 19 18 20 18 25 21 22 21 23 22 24 24 25 24 26 -0.011065093 -686.523652427388 -0.24322 -0.14208 -0.38530 -0.30004 0.00933 -0.29071 -1.70055 -0.19710 -1.89764 1.95807 4.97701 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.1669,-1.3816,-2.0817;-.0484,-.4666,-2.3411;-.4349,-1.5677,-1.3381;.92,-1.366,2.3858;-.4456,-1.9414,.9052;-1.2609,1.5477,-2.0917;.609,.219,3.2724;1.411,.7002,3.0441;-2.6319,1.8504,-1.0597;-3.2162,1.1029,-1.2218;-.0481,.5539,2.6337;-2.1833,1.6274,-.22;-1.2115,-1.6607,.3473;-1.9518,-2.2145,.6145;1.0264,-2.1334,1.7887;1.6003,-1.7958,1.0764;-.4105,1.3343,-2.5397;-.4009,1.8448,-3.355;2.2514,-.8985,-.4159;1.566,-1.1269,-1.0892;3.1,-1.0794,-.8319;-1.0559,1.008,1.1125;-.2305,1.2779,.6461;-1.1855,.0726,.8519;1.2144,1.7043,-.2822;1.6921,.8539,-.2752;.7494,1.6991,-1.1392; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 614.2795484833 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 3.438e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.025 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.1669,-1.3816,-2.0817;-.0484,-.4666,-2.3411;-.4349,-1.5677,-1.3381;.92,-1.366,2.3858;-.4456,-1.9414,.9052;-1.2609,1.5477,-2.0917;.609,.219,3.2724;1.411,.7002,3.0441;-2.6319,1.8504,-1.0597;-3.2162,1.1029,-1.2218;-.0481,.5539,2.6337;-2.1833,1.6274,-.22;-1.2115,-1.6607,.3473;-1.9518,-2.2145,.6145;1.0264,-2.1334,1.7887;1.6003,-1.7958,1.0764;-.4105,1.3343,-2.5397;-.4009,1.8448,-3.355;2.2514,-.8985,-.4159;1.566,-1.1269,-1.0892;3.1,-1.0794,-.8319;-1.0559,1.008,1.1125;-.2305,1.2779,.6461;-1.1855,.0726,.8519;1.2144,1.7043,-.2822;1.6921,.8539,-.2752;.7494,1.6991,-1.1392; 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 1953 GEPOL Volume 1045.0622 GEPOL Surface-area 821.6590 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59626172 614.27954848 -1300.87581021 -2170.13638247 869.26057227 -0.07044536 -1368.84071157 682.24444985 2.00637867 45.000065585870 45.000065585870 90.000131171741 -45.092428983826 -4.022791526795 -49.115220510621 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3151 -530.2853 -530.2835 -530.2170 -530.1388 -530.0490 -529.9103 -529.8792 -529.8472 -30.5861 -30.3780 -30.2719 -30.1368 -29.9974 -29.9312 -29.7714 -29.4981 -29.4686 -16.3159 -16.1819 -16.0815 -15.9208 -15.8108 -15.7587 -15.6904 -15.6017 -15.5712 -13.3960 -13.0313 -12.7599 -12.5364 -12.3194 -12.2154 -12.0190 -11.9298 -11.3901 -10.2063 -10.1853 -10.1284 -10.1164 -10.0184 -9.8926 -9.8690 -9.8204 -9.7826 2.7000 4.0095 4.3996 4.4921 5.0534 6.0251 6.4676 6.5303 6.9644 8.1799 8.3652 8.5521 8.9894 9.1642 9.2155 9.3193 9.6154 9.6552 22.2144 22.7253 22.9307 23.1267 23.7091 23.7625 24.1021 24.2949 24.7098 25.1783 25.5259 25.6693 25.8778 26.1024 26.4794 27.0096 27.2679 27.4589 27.7447 28.1046 28.3249 28.8302 29.1579 29.6046 30.2765 30.4599 30.7261 31.1278 31.3643 31.6605 32.1081 32.3805 32.7700 32.9179 33.2857 33.8450 34.3067 34.4112 35.4980 36.6230 37.5831 38.2074 38.8715 39.8571 40.1055 46.3516 46.9459 48.0227 48.1287 48.1718 48.2684 48.3073 48.3828 48.4570 48.4825 48.5716 48.5818 48.6812 48.7280 48.7763 48.8282 48.9056 49.0094 49.0973 49.1422 49.2634 49.3915 49.3925 49.7501 50.1152 50.3733 52.4064 52.5327 53.1578 53.2423 53.9213 54.3436 54.6505 55.1324 55.3966 55.7416 67.2679 67.7674 68.5607 69.2442 69.3518 69.7827 69.9062 70.2304 71.2034 73.2637 73.4753 73.8075 74.3068 74.3329 74.5290 74.5710 75.0529 75.4529 687.2299 687.4428 691.5856 692.4851 693.8763 694.1206 695.5316 695.7721 696.7217 -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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.938179 0.455292 0.454309 0.447470 0.464205 0.465748 -0.904217 0.458247 -0.903242 0.462252 0.452894 0.457950 -0.897101 0.469772 -0.938619 0.452578 -0.898294 0.469312 -0.898089 0.463093 0.468160 -0.932551 0.451682 0.455682 -0.939333 0.450257 0.450725 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9382 0.5447 0.5457 0.5525 0.5358 0.5343 8.9042 0.5418 8.9032 0.5377 0.5471 0.5420 8.8971 0.5302 8.9386 0.5474 8.8983 0.5307 8.8981 0.5369 0.5318 8.9326 0.5483 0.5443 8.9393 0.5497 0.5493 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9382 0.4553 0.4543 0.4475 0.4642 0.4657 -0.9042 0.4582 -0.9032 0.4623 0.4529 0.4580 -0.8971 0.4698 -0.9386 0.4526 -0.8983 0.4693 -0.8981 0.4631 0.4682 -0.9326 0.4517 0.4557 -0.9393 0.4503 0.4507 1.6067 0.8152 0.8136 0.8258 0.8102 0.8077 1.6340 0.7750 1.6423 0.7709 0.8188 0.8138 1.6867 0.7649 1.6050 0.8161 1.6821 0.7652 1.6837 0.8114 0.7663 1.6471 0.8250 0.8170 1.6031 0.8213 0.8186 1.6067 0.8152 0.8136 0.8258 0.8102 0.8077 1.6340 0.7750 1.6423 0.7709 0.8188 0.8138 1.6867 0.7649 1.6050 0.8161 1.6821 0.7652 1.6837 0.8114 0.7663 1.6471 0.8250 0.8170 1.6031 0.8213 0.8186 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6948 0.6970 0.1714 0.1191 0.1177 0.1398 0.6869 0.6318 0.1755 0.1614 0.6434 0.7751 0.6887 0.7720 0.6787 0.1280 0.1340 0.7624 0.1369 0.6975 0.1193 0.7627 0.1211 0.6358 0.7642 0.1265 0.6553 0.6738 0.1662 0.6944 0.6962 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 8 9 8 11 10 21 11 21 12 13 12 23 14 15 15 18 16 17 16 26 18 19 18 20 18 25 21 22 21 23 22 24 24 25 24 26 -0.011057287 -686.523650705746 -0.23644 -0.14230 -0.37874 -0.30093 0.00984 -0.29108 -1.68876 -0.19465 -1.88341 1.94304 4.93882 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.1668,-1.383,-2.0841;-.0482,-.4682,-2.3443;-.4351,-1.5675,-1.3402;.9223,-1.3643,2.387;-.4435,-1.9428,.9028;-1.2609,1.5478,-2.0935;.6081,.2182,3.2766;1.4095,.7006,3.05;-2.63,1.8509,-1.0587;-3.2155,1.1042,-1.2208;-.0487,.5512,2.6371;-2.1815,1.6266,-.2189;-1.21,-1.6603,.3468;-1.9509,-2.2132,.6143;1.026,-2.1328,1.7909;1.5996,-1.7977,1.0771;-.4115,1.3331,-2.5433;-.4038,1.8431,-3.3589;2.2513,-.9007,-.4166;1.5673,-1.1235,-1.0928;3.1005,-1.0815,-.8315;-1.0562,1.0098,1.1162;-.2323,1.2795,.6477;-1.1866,.0756,.8517;1.2143,1.7049,-.2824;1.6908,.8538,-.2762;.7494,1.6997,-1.1395; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 614.0366761234 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 3.441e-02 Time for diagonalization 0.008 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 0.017 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.1668,-1.383,-2.0841;-.0482,-.4682,-2.3443;-.4351,-1.5675,-1.3402;.9223,-1.3643,2.387;-.4435,-1.9428,.9028;-1.2609,1.5478,-2.0935;.6081,.2182,3.2766;1.4095,.7006,3.05;-2.63,1.8509,-1.0587;-3.2155,1.1042,-1.2208;-.0487,.5512,2.6371;-2.1815,1.6266,-.2189;-1.21,-1.6603,.3468;-1.9509,-2.2132,.6143;1.026,-2.1328,1.7909;1.5996,-1.7977,1.0771;-.4115,1.3331,-2.5433;-.4038,1.8431,-3.3589;2.2513,-.9007,-.4166;1.5673,-1.1235,-1.0928;3.1005,-1.0815,-.8315;-1.0562,1.0098,1.1162;-.2323,1.2795,.6477;-1.1866,.0756,.8517;1.2143,1.7049,-.2824;1.6908,.8538,-.2762;.7494,1.6997,-1.1395; 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 1953 GEPOL Volume 1045.3594 GEPOL Surface-area 822.0947 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59617214 614.03667612 -1300.63284826 -2169.64840970 869.01556144 -0.07055064 -1368.83981767 682.24364554 2.00637972 45.000069623007 45.000069623007 90.000139246014 -45.092238268014 -4.022656802475 -49.114895070489 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3140 -530.2838 -530.2792 -530.2167 -530.1437 -530.0557 -529.9095 -529.8804 -529.8524 -30.5847 -30.3755 -30.2726 -30.1389 -29.9976 -29.9329 -29.7720 -29.4992 -29.4742 -16.3128 -16.1781 -16.0778 -15.9212 -15.8080 -15.7632 -15.6890 -15.6024 -15.5672 -13.3938 -13.0314 -12.7601 -12.5367 -12.3221 -12.2179 -12.0214 -11.9290 -11.3928 -10.2067 -10.1835 -10.1269 -10.1163 -10.0217 -9.8953 -9.8701 -9.8212 -9.7865 2.6970 4.0085 4.3962 4.4925 5.0521 6.0168 6.4656 6.5307 6.9568 8.1763 8.3646 8.5482 8.9834 9.1590 9.2068 9.3119 9.6143 9.6442 22.2132 22.7242 22.9338 23.1287 23.7081 23.7684 24.1066 24.2951 24.7112 25.1799 25.5285 25.6706 25.8887 26.1048 26.4839 27.0123 27.2648 27.4584 27.7413 28.1082 28.3251 28.8213 29.1568 29.6023 30.2747 30.4547 30.7197 31.1129 31.3582 31.6514 32.1029 32.3711 32.7626 32.9174 33.2880 33.8388 34.2916 34.4034 35.4899 36.6247 37.5747 38.1875 38.8803 39.8648 40.1120 46.3414 46.9527 48.0210 48.1269 48.1754 48.2654 48.3051 48.3812 48.4560 48.4829 48.5732 48.5818 48.6811 48.7283 48.7765 48.8277 48.9054 49.0079 49.1004 49.1382 49.2622 49.3879 49.3951 49.7485 50.1121 50.3662 52.4010 52.5372 53.1611 53.2414 53.9244 54.3403 54.6565 55.1315 55.4016 55.7471 67.2743 67.7783 68.5517 69.2273 69.3345 69.7850 69.8852 70.2244 71.1624 73.2604 73.4829 73.7960 74.2998 74.3269 74.5137 74.5696 75.0314 75.4123 687.2242 687.4397 691.5841 692.4791 693.8621 694.1134 695.5205 695.7618 696.7005 -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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.938159 0.455265 0.454260 0.447478 0.464177 0.465706 -0.904270 0.458302 -0.903237 0.462241 0.452928 0.457925 -0.897169 0.469749 -0.938618 0.452591 -0.898407 0.469260 -0.898120 0.463056 0.468131 -0.932240 0.451678 0.455677 -0.939089 0.450216 0.450667 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9382 0.5447 0.5457 0.5525 0.5358 0.5343 8.9043 0.5417 8.9032 0.5378 0.5471 0.5421 8.8972 0.5303 8.9386 0.5474 8.8984 0.5307 8.8981 0.5369 0.5319 8.9322 0.5483 0.5443 8.9391 0.5498 0.5493 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9382 0.4553 0.4543 0.4475 0.4642 0.4657 -0.9043 0.4583 -0.9032 0.4622 0.4529 0.4579 -0.8972 0.4697 -0.9386 0.4526 -0.8984 0.4693 -0.8981 0.4631 0.4681 -0.9322 0.4517 0.4557 -0.9391 0.4502 0.4507 1.6067 0.8152 0.8136 0.8258 0.8102 0.8077 1.6339 0.7749 1.6423 0.7709 0.8188 0.8139 1.6865 0.7649 1.6050 0.8160 1.6817 0.7652 1.6835 0.8114 0.7663 1.6476 0.8250 0.8170 1.6033 0.8212 0.8186 1.6067 0.8152 0.8136 0.8258 0.8102 0.8077 1.6339 0.7749 1.6423 0.7709 0.8188 0.8139 1.6865 0.7649 1.6050 0.8160 1.6817 0.7652 1.6835 0.8114 0.7663 1.6476 0.8250 0.8170 1.6033 0.8212 0.8186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6949 0.6971 0.1713 0.1190 0.1176 0.1398 0.6869 0.6319 0.1754 0.1614 0.6435 0.7751 0.6887 0.7720 0.6787 0.1279 0.1341 0.7625 0.1366 0.6976 0.1192 0.7628 0.1207 0.6360 0.7642 0.1262 0.6557 0.6741 0.1659 0.6947 0.6966 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 8 9 8 11 10 21 11 21 12 13 12 23 14 15 15 18 16 17 16 26 18 19 18 20 18 25 21 22 21 23 22 24 24 25 24 26 -0.011047950 -686.523653540797 -0.23727 -0.14200 -0.37927 -0.29701 0.01125 -0.28576 -1.69784 -0.19276 -1.89060 1.94932 4.95478 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.1668,-1.383,-2.0841;-.0482,-.4682,-2.3443;-.4351,-1.5675,-1.3402;.9223,-1.3643,2.387;-.4435,-1.9428,.9028;-1.2609,1.5478,-2.0935;.6081,.2182,3.2766;1.4095,.7006,3.05;-2.63,1.8509,-1.0587;-3.2155,1.1042,-1.2208;-.0487,.5512,2.6371;-2.1815,1.6266,-.2189;-1.21,-1.6603,.3468;-1.9509,-2.2132,.6143;1.026,-2.1328,1.7909;1.5996,-1.7977,1.0771;-.4115,1.3331,-2.5433;-.4038,1.8431,-3.3589;2.2513,-.9007,-.4166;1.5673,-1.1235,-1.0928;3.1005,-1.0815,-.8315;-1.0562,1.0098,1.1162;-.2323,1.2795,.6477;-1.1866,.0756,.8517;1.2143,1.7049,-.2824;1.6908,.8538,-.2762;.7494,1.6997,-1.1395; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 614.0366761234 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 3.441e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.021 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.1668,-1.383,-2.0841;-.0482,-.4682,-2.3443;-.4351,-1.5675,-1.3402;.9223,-1.3643,2.387;-.4435,-1.9428,.9028;-1.2609,1.5478,-2.0935;.6081,.2182,3.2766;1.4095,.7006,3.05;-2.63,1.8509,-1.0587;-3.2155,1.1042,-1.2208;-.0487,.5512,2.6371;-2.1815,1.6266,-.2189;-1.21,-1.6603,.3468;-1.9509,-2.2132,.6143;1.026,-2.1328,1.7909;1.5996,-1.7977,1.0771;-.4115,1.3331,-2.5433;-.4038,1.8431,-3.3589;2.2513,-.9007,-.4166;1.5673,-1.1235,-1.0928;3.1005,-1.0815,-.8315;-1.0562,1.0098,1.1162;-.2323,1.2795,.6477;-1.1866,.0756,.8517;1.2143,1.7049,-.2824;1.6908,.8538,-.2762;.7494,1.6997,-1.1395; 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 1953 GEPOL Volume 1045.3594 GEPOL Surface-area 822.0947 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59618534 614.03667612 -1300.63286146 -2169.64887224 869.01601077 -0.07052661 -1368.84055414 682.24436880 2.00637868 45.000069632351 45.000069632351 90.000139264703 -45.092262699790 -4.022654522013 -49.114917221803 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3134 -530.2860 -530.2851 -530.2216 -530.1326 -530.0542 -529.9114 -529.8790 -529.8540 -30.5849 -30.3763 -30.2723 -30.1372 -29.9980 -29.9332 -29.7720 -29.4991 -29.4742 -16.3130 -16.1790 -16.0778 -15.9211 -15.8079 -15.7619 -15.6893 -15.6018 -15.5674 -13.3944 -13.0319 -12.7603 -12.5360 -12.3218 -12.2175 -12.0217 -11.9297 -11.3934 -10.2069 -10.1851 -10.1279 -10.1170 -10.0193 -9.8950 -9.8707 -9.8206 -9.7870 2.6970 4.0083 4.3962 4.4930 5.0517 6.0169 6.4655 6.5312 6.9568 8.1757 8.3652 8.5483 8.9834 9.1589 9.2065 9.3117 9.6142 9.6443 22.2135 22.7242 22.9338 23.1286 23.7084 23.7686 24.1065 24.2950 24.7114 25.1798 25.5276 25.6708 25.8890 26.1060 26.4838 27.0127 27.2650 27.4586 27.7409 28.1081 28.3250 28.8223 29.1566 29.6019 30.2742 30.4546 30.7199 31.1131 31.3587 31.6510 32.1034 32.3708 32.7624 32.9171 33.2876 33.8385 34.2917 34.4030 35.4903 36.6245 37.5745 38.1871 38.8799 39.8656 40.1120 46.3413 46.9527 48.0223 48.1261 48.1754 48.2656 48.3054 48.3808 48.4559 48.4818 48.5728 48.5814 48.6817 48.7282 48.7766 48.8275 48.9053 49.0079 49.1002 49.1384 49.2615 49.3878 49.3964 49.7487 50.1117 50.3665 52.4007 52.5368 53.1606 53.2413 53.9242 54.3407 54.6561 55.1322 55.4011 55.7468 67.2757 67.7781 68.5514 69.2269 69.3341 69.7848 69.8854 70.2238 71.1623 73.2602 73.4843 73.7960 74.2996 74.3261 74.5139 74.5692 75.0312 75.4123 687.2215 687.4419 691.5841 692.4826 693.8614 694.1100 695.5202 695.7616 696.7004 -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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.938131 0.455262 0.454222 0.447423 0.464167 0.465713 -0.904188 0.458307 -0.903262 0.462255 0.452894 0.457887 -0.897133 0.469723 -0.938601 0.452596 -0.898417 0.469241 -0.898082 0.463011 0.468123 -0.932086 0.451663 0.455626 -0.938953 0.450149 0.450592 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9381 0.5447 0.5458 0.5526 0.5358 0.5343 8.9042 0.5417 8.9033 0.5377 0.5471 0.5421 8.8971 0.5303 8.9386 0.5474 8.8984 0.5308 8.8981 0.5370 0.5319 8.9321 0.5483 0.5444 8.9390 0.5499 0.5494 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9381 0.4553 0.4542 0.4474 0.4642 0.4657 -0.9042 0.4583 -0.9033 0.4623 0.4529 0.4579 -0.8971 0.4697 -0.9386 0.4526 -0.8984 0.4692 -0.8981 0.4630 0.4681 -0.9321 0.4517 0.4556 -0.9390 0.4501 0.4506 1.6067 0.8152 0.8137 0.8259 0.8102 0.8077 1.6340 0.7749 1.6422 0.7709 0.8188 0.8139 1.6865 0.7649 1.6050 0.8160 1.6817 0.7652 1.6835 0.8115 0.7663 1.6477 0.8250 0.8170 1.6034 0.8213 0.8187 1.6067 0.8152 0.8137 0.8259 0.8102 0.8077 1.6340 0.7749 1.6422 0.7709 0.8188 0.8139 1.6865 0.7649 1.6050 0.8160 1.6817 0.7652 1.6835 0.8115 0.7663 1.6477 0.8250 0.8170 1.6034 0.8213 0.8187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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