Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.4786,-.3501,.4488;1.0717,2.5262,-.3822;.1393,2.7636,-.5999;-.0961,-2.3278,2.5627;-.1637,-2.9994,1.8751;1.1904,2.7934,.5365;-.795,-1.7026,2.3431;1.0602,.0038,-.4292;1.0833,1.0387,-.4069;-1.5353,2.9709,-1.0034;-1.9494,2.3526,-.3928;-1.5955,2.5262,-1.8558;2.0425,-.8878,1.7145;1.3104,-1.4353,2.0854;2.1296,-.1443,2.3218;-.2837,-.5865,-.7811;-.1457,-1.9669,-.7882;-1.2403,-.2035,.1579;-.6287,-.1123,-2.0375; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 555.1056263743 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 2.117e-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 0.006 sec Total time needed 0.013 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.4786,-.3501,.4488;1.0717,2.5262,-.3822;.1393,2.7636,-.5999;-.0961,-2.3278,2.5627;-.1637,-2.9994,1.8751;1.1904,2.7934,.5365;-.795,-1.7026,2.3431;1.0602,.0038,-.4292;1.0833,1.0387,-.4069;-1.5353,2.9709,-1.0034;-1.9494,2.3526,-.3928;-1.5955,2.5262,-1.8558;2.0425,-.8878,1.7145;1.3104,-1.4353,2.0854;2.1296,-.1443,2.3218;-.2837,-.5865,-.7811;-.1457,-1.9669,-.7882;-1.2403,-.2035,.1579;-.6287,-.1123,-2.0375; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1378 GEPOL Volume 944.3678 GEPOL Surface-area 711.5444 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43647171 555.10562637 -1260.54209809 -2084.36797683 823.82587874 -0.06571193 -1406.55285140 701.11637969 2.00616173 41.000055440028 41.000055440028 82.000110880056 -44.220334859017 -3.736440841625 -47.956775700642 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5946 -681.5813 -681.5800 -531.1667 -530.6475 -530.6458 -530.6167 -530.6116 -192.1986 -35.6498 -34.3461 -34.3017 -31.4772 -30.8018 -30.6695 -30.3667 -30.1914 -17.6113 -17.3634 -16.3366 -16.2893 -16.1930 -16.1867 -15.9521 -15.2666 -14.9957 -13.4746 -13.1103 -13.0302 -12.7068 -12.6161 -12.4799 -12.4351 -12.0174 -11.9014 -11.4859 -11.3568 -10.5267 -10.4769 -10.3658 -10.3580 3.0689 3.5819 4.4125 5.2679 5.7785 6.1873 6.6078 7.0798 8.0735 8.2440 8.3400 8.7094 10.0360 10.3542 11.2808 13.1236 13.8706 15.0361 21.8883 22.4608 22.9047 23.1125 24.3767 24.7067 24.7470 25.2880 25.8741 26.5189 26.5829 27.2028 27.4748 28.2804 28.6375 29.3521 30.1802 30.2998 30.4714 30.8957 30.9167 31.5776 32.1816 32.3449 32.6217 32.6923 33.4307 33.8844 34.0474 34.1811 34.3076 35.2908 35.3176 36.1042 36.4911 36.5756 36.7954 37.4750 38.3279 38.4312 40.6585 41.8565 45.0422 45.9662 46.2960 46.9151 47.2553 47.6423 47.8058 47.8756 47.9333 48.2448 48.2955 48.3107 48.4545 48.6150 48.6865 48.8114 49.0494 49.1476 49.4510 51.9929 52.1689 52.4085 52.9131 53.6942 56.5560 57.3406 60.0668 64.9745 64.9998 67.2739 67.4085 68.5282 68.7082 69.2607 69.8661 72.5042 72.5230 74.3566 74.4683 76.2937 79.8541 82.6620 88.1163 88.9604 88.9771 270.1771 687.1369 688.2421 693.1921 694.9908 698.4723 890.6794 891.6609 899.6286 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.524230 -0.899290 0.476762 -0.866347 0.473777 0.475695 0.473029 -0.818766 0.525443 -0.866335 0.472960 0.473621 -0.899630 0.477058 0.475959 0.693954 -0.395275 -0.402851 -0.393995 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4758 8.8993 0.5232 8.8663 0.5262 0.5243 0.5270 8.8188 0.4746 8.8663 0.5270 0.5264 8.8996 0.5229 0.5240 4.3060 9.3953 9.4029 9.3940 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 5.0000 9.0000 9.0000 9.0000 0.5242 -0.8993 0.4768 -0.8663 0.4738 0.4757 0.4730 -0.8188 0.5254 -0.8663 0.4730 0.4736 -0.8996 0.4771 0.4760 0.6940 -0.3953 -0.4029 -0.3940 0.7463 1.6739 0.7968 1.6945 0.7626 0.7590 0.7662 1.8165 0.7448 1.6944 0.7658 0.7632 1.6737 0.7964 0.7587 3.6855 1.0034 0.9990 1.0051 0.7463 1.6739 0.7968 1.6945 0.7626 0.7590 0.7662 1.8165 0.7448 1.6944 0.7658 0.7632 1.6737 0.7964 0.7587 3.6855 1.0034 0.9990 1.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5071 0.2345 0.6417 0.7584 0.2329 0.1542 0.7574 0.7532 0.1543 0.5073 0.7470 0.7542 0.7568 0.6412 0.7582 0.9623 0.9380 0.9637 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 13 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006707267 -705.382630881313 4.68985 -4.82427 -0.13442 7.44538 -5.98641 1.45896 9.56065 -7.19281 2.36784 2.78448 7.07757 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.4802,-.3514,.4476;1.072,2.5261,-.3829;.1393,2.7623,-.6019;-.0935,-2.3284,2.5622;-.1625,-3.0013,1.8762;1.1891,2.7945,.5356;-.7976,-1.7076,2.3461;1.0616,.0034,-.4302;1.0844,1.0383,-.4079;-1.5317,2.973,-1.0041;-1.954,2.3591,-.3933;-1.5976,2.5295,-1.8568;2.0419,-.8868,1.7154;1.3088,-1.4354,2.0839;2.1273,-.1441,2.3241;-.2827,-.5872,-.7804;-.1439,-1.9675,-.7888;-1.2382,-.2045,.1605;-.6305,-.113,-2.0364; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 555.0610927426 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 2.120e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.028 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.4802,-.3514,.4476;1.072,2.5261,-.3829;.1393,2.7623,-.6019;-.0935,-2.3284,2.5622;-.1625,-3.0013,1.8762;1.1891,2.7945,.5356;-.7976,-1.7076,2.3461;1.0616,.0034,-.4302;1.0844,1.0383,-.4079;-1.5317,2.973,-1.0041;-1.954,2.3591,-.3933;-1.5976,2.5295,-1.8568;2.0419,-.8868,1.7154;1.3088,-1.4354,2.0839;2.1273,-.1441,2.3241;-.2827,-.5872,-.7804;-.1439,-1.9675,-.7888;-1.2382,-.2045,.1605;-.6305,-.113,-2.0364; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1378 GEPOL Volume 944.5058 GEPOL Surface-area 711.9625 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43647700 555.06109274 -1260.49756974 -2084.30247719 823.80490745 -0.06563613 -1406.54793961 701.11146261 2.00616880 41.000055410988 41.000055410988 82.000110821975 -44.219794519591 -3.736430163898 -47.956224683489 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5913 -681.5820 -681.5783 -531.1656 -530.6500 -530.6459 -530.6169 -530.6088 -192.2000 -35.6463 -34.3440 -34.2985 -31.4746 -30.7998 -30.6686 -30.3626 -30.1870 -17.6079 -17.3642 -16.3342 -16.2867 -16.1910 -16.1813 -15.9489 -15.2643 -14.9930 -13.4770 -13.1129 -13.0299 -12.7076 -12.6174 -12.4749 -12.4301 -12.0153 -11.8996 -11.4846 -11.3555 -10.5251 -10.4760 -10.3646 -10.3559 3.0705 3.5803 4.4121 5.2671 5.7790 6.1817 6.6041 7.0810 8.0644 8.2320 8.3525 8.7255 10.0388 10.3457 11.2796 13.1160 13.8617 15.0266 21.8808 22.4535 22.8992 23.1098 24.3702 24.7022 24.7445 25.2859 25.8757 26.5191 26.5811 27.2020 27.4748 28.2884 28.6425 29.3632 30.1838 30.3019 30.4847 30.9027 30.9242 31.5875 32.1828 32.3526 32.6220 32.6890 33.4305 33.8942 34.0447 34.1773 34.2979 35.2703 35.3201 36.1075 36.4853 36.5586 36.7784 37.4594 38.2873 38.4128 40.6535 41.8526 45.0397 45.9540 46.2987 46.9148 47.2565 47.6424 47.8110 47.8771 47.9384 48.2435 48.2955 48.3123 48.4437 48.6180 48.6866 48.8042 49.0403 49.1405 49.4514 51.9947 52.1703 52.4067 52.9133 53.6917 56.5528 57.3461 60.0629 64.9751 64.9863 67.2609 67.4023 68.5422 68.7253 69.2586 69.8630 72.4894 72.5195 74.3909 74.5052 76.2855 79.8505 82.6529 88.1029 88.9441 88.9769 270.1673 687.1355 688.2348 693.2180 695.0087 698.4680 890.6686 891.6554 899.6160 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.524274 -0.899664 0.476956 -0.866183 0.473870 0.475552 0.473124 -0.818788 0.525444 -0.866107 0.473136 0.473716 -0.899959 0.477262 0.475873 0.694179 -0.395293 -0.403131 -0.394260 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4757 8.8997 0.5230 8.8662 0.5261 0.5244 0.5269 8.8188 0.4746 8.8661 0.5269 0.5263 8.9000 0.5227 0.5241 4.3058 9.3953 9.4031 9.3943 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 5.0000 9.0000 9.0000 9.0000 0.5243 -0.8997 0.4770 -0.8662 0.4739 0.4756 0.4731 -0.8188 0.5254 -0.8661 0.4731 0.4737 -0.9000 0.4773 0.4759 0.6942 -0.3953 -0.4031 -0.3943 0.7462 1.6734 0.7966 1.6949 0.7624 0.7592 0.7661 1.8166 0.7449 1.6949 0.7655 0.7630 1.6733 0.7962 0.7588 3.6852 1.0034 0.9987 1.0048 0.7462 1.6734 0.7966 1.6949 0.7624 0.7592 0.7661 1.8166 0.7449 1.6949 0.7655 0.7630 1.6733 0.7962 0.7588 3.6852 1.0034 0.9987 1.0048 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.5070 0.2345 0.6410 0.7586 0.2329 0.1546 0.7573 0.7532 0.1547 0.5073 0.7470 0.7542 0.7567 0.6406 0.7583 0.9623 0.9380 0.9635 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 13 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006703876 -705.382652513394 4.67136 -4.82958 -0.15822 7.45002 -5.99297 1.45705 9.55436 -7.18613 2.36823 2.78505 7.07904 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.4797,-.3503,.449;1.0698,2.5262,-.3872;.1355,2.7612,-.6043;-.0889,-2.3334,2.5635;-.1577,-3.0063,1.8775;1.1883,2.7965,.5307;-.7981,-1.717,2.3505;1.0633,.0033,-.4307;1.0852,1.038,-.4106;-1.5281,2.9813,-1.0054;-1.9567,2.3705,-.3949;-1.5982,2.5392,-1.8587;2.0385,-.8876,1.717;1.3031,-1.4351,2.0848;2.1254,-.1457,2.3263;-.2808,-.5892,-.779;-.1396,-1.9692,-.7879;-1.2359,-.2069,.1633;-.6323,-.1163,-2.035; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 554.8924829730 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 2.123e-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 0.019 sec Total time needed 0.026 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.4797,-.3503,.449;1.0698,2.5262,-.3872;.1355,2.7612,-.6043;-.0889,-2.3334,2.5635;-.1577,-3.0063,1.8775;1.1883,2.7965,.5307;-.7981,-1.717,2.3505;1.0633,.0033,-.4307;1.0852,1.038,-.4106;-1.5281,2.9813,-1.0054;-1.9567,2.3705,-.3949;-1.5982,2.5392,-1.8587;2.0385,-.8876,1.717;1.3031,-1.4351,2.0848;2.1254,-.1457,2.3263;-.2808,-.5892,-.779;-.1396,-1.9692,-.7879;-1.2359,-.2069,.1633;-.6323,-.1163,-2.035; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1376 GEPOL Volume 944.6422 GEPOL Surface-area 712.7584 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43646191 554.89248297 -1260.32894488 -2083.98532254 823.65637765 -0.06575467 -1406.54244824 701.10598633 2.00617663 41.000057501881 41.000057501881 82.000115003763 -44.219210277838 -3.736441377909 -47.955651655747 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5877 -681.5830 -681.5748 -531.1673 -530.6566 -530.6547 -530.6103 -530.5992 -192.2019 -35.6415 -34.3412 -34.2935 -31.4725 -30.7997 -30.6729 -30.3570 -30.1791 -17.6027 -17.3650 -16.3277 -16.2804 -16.1909 -16.1807 -15.9440 -15.2606 -14.9890 -13.4787 -13.1147 -13.0293 -12.7073 -12.6198 -12.4713 -12.4269 -12.0131 -11.8978 -11.4825 -11.3551 -10.5230 -10.4731 -10.3655 -10.3560 3.0718 3.5756 4.4138 5.2661 5.7777 6.1745 6.6005 7.0836 8.0537 8.2168 8.3698 8.7517 10.0493 10.3344 11.2771 13.1068 13.8461 15.0152 21.8804 22.4447 22.8903 23.1088 24.3716 24.6934 24.7397 25.2785 25.8769 26.5181 26.5838 27.1977 27.4774 28.2935 28.6500 29.3659 30.1821 30.3062 30.4934 30.9195 30.9333 31.6011 32.1886 32.3582 32.6247 32.6883 33.4343 33.9041 34.0429 34.1737 34.2860 35.2383 35.3255 36.0985 36.4695 36.5387 36.7615 37.4437 38.2355 38.3897 40.6522 41.8431 45.0334 45.9437 46.2999 46.9133 47.2609 47.6427 47.8162 47.8754 47.9429 48.2385 48.2915 48.3133 48.4375 48.6205 48.6865 48.8013 49.0310 49.1396 49.4551 51.9904 52.1614 52.3994 52.9052 53.6972 56.5343 57.3473 60.0586 64.9644 64.9733 67.2452 67.3969 68.5902 68.7725 69.2522 69.8594 72.4664 72.5031 74.4416 74.5637 76.2854 79.8342 82.6448 88.0801 88.9242 88.9772 270.1527 687.1288 688.2334 693.2818 695.0555 698.4709 890.6554 891.6450 899.5958 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.524301 -0.900217 0.477160 -0.865873 0.474027 0.475279 0.473300 -0.818835 0.525443 -0.865807 0.473414 0.473957 -0.900395 0.477488 0.475711 0.694527 -0.395261 -0.403534 -0.394684 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4757 8.9002 0.5228 8.8659 0.5260 0.5247 0.5267 8.8188 0.4746 8.8658 0.5266 0.5260 8.9004 0.5225 0.5243 4.3055 9.3953 9.4035 9.3947 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 5.0000 9.0000 9.0000 9.0000 0.5243 -0.9002 0.4772 -0.8659 0.4740 0.4753 0.4733 -0.8188 0.5254 -0.8658 0.4734 0.4740 -0.9004 0.4775 0.4757 0.6945 -0.3953 -0.4035 -0.3947 0.7461 1.6726 0.7963 1.6956 0.7622 0.7594 0.7658 1.8167 0.7449 1.6956 0.7650 0.7627 1.6728 0.7959 0.7590 3.6848 1.0035 0.9981 1.0042 0.7461 1.6726 0.7963 1.6956 0.7622 0.7594 0.7658 1.8167 0.7449 1.6956 0.7650 0.7627 1.6728 0.7959 0.7590 3.6848 1.0035 0.9981 1.0042 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5067 0.2348 0.6398 0.7588 0.2329 0.1555 0.7572 0.7532 0.1555 0.5074 0.7471 0.7543 0.7566 0.6394 0.7584 0.9624 0.9380 0.9632 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 13 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006697545 -705.382662897740 4.64891 -4.82915 -0.18024 7.46908 -6.00872 1.46036 9.54347 -7.17422 2.36925 2.78899 7.08906 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.4797,-.3503,.449;1.0698,2.5262,-.3872;.1355,2.7612,-.6043;-.0889,-2.3334,2.5635;-.1577,-3.0063,1.8775;1.1883,2.7965,.5307;-.7981,-1.717,2.3505;1.0633,.0033,-.4307;1.0852,1.038,-.4106;-1.5281,2.9813,-1.0054;-1.9567,2.3705,-.3949;-1.5982,2.5392,-1.8587;2.0385,-.8876,1.717;1.3031,-1.4351,2.0848;2.1254,-.1457,2.3263;-.2808,-.5892,-.779;-.1396,-1.9692,-.7879;-1.2359,-.2069,.1633;-.6323,-.1163,-2.035; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 554.8924829730 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 2.123e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.4797,-.3503,.449;1.0698,2.5262,-.3872;.1355,2.7612,-.6043;-.0889,-2.3334,2.5635;-.1577,-3.0063,1.8775;1.1883,2.7965,.5307;-.7981,-1.717,2.3505;1.0633,.0033,-.4307;1.0852,1.038,-.4106;-1.5281,2.9813,-1.0054;-1.9567,2.3705,-.3949;-1.5982,2.5392,-1.8587;2.0385,-.8876,1.717;1.3031,-1.4351,2.0848;2.1254,-.1457,2.3263;-.2808,-.5892,-.779;-.1396,-1.9692,-.7879;-1.2359,-.2069,.1633;-.6323,-.1163,-2.035; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1376 GEPOL Volume 944.6422 GEPOL Surface-area 712.7584 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43648681 554.89248297 -1260.32896979 -2083.98675025 823.65778046 -0.06575530 -1406.54418620 701.10769938 2.00617421 41.000057498645 41.000057498645 82.000114997291 -44.219256264315 -3.736442917042 -47.955699181357 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5898 -681.5827 -681.5763 -531.1673 -530.6570 -530.6565 -530.6144 -530.6039 -192.2021 -35.6417 -34.3412 -34.2940 -31.4728 -30.8011 -30.6740 -30.3582 -30.1803 -17.6027 -17.3651 -16.3289 -16.2816 -16.1915 -16.1821 -15.9442 -15.2608 -14.9891 -13.4795 -13.1154 -13.0297 -12.7078 -12.6202 -12.4720 -12.4278 -12.0134 -11.8982 -11.4827 -11.3555 -10.5238 -10.4742 -10.3663 -10.3571 3.0713 3.5750 4.4135 5.2658 5.7773 6.1741 6.6002 7.0834 8.0536 8.2167 8.3690 8.7507 10.0488 10.3342 11.2771 13.1068 13.8461 15.0149 21.8801 22.4443 22.8898 23.1084 24.3714 24.6925 24.7390 25.2776 25.8766 26.5172 26.5830 27.1969 27.4768 28.2930 28.6494 29.3655 30.1818 30.3060 30.4929 30.9190 30.9325 31.6005 32.1880 32.3574 32.6245 32.6882 33.4339 33.9036 34.0427 34.1736 34.2858 35.2380 35.3252 36.0982 36.4693 36.5386 36.7611 37.4435 38.2353 38.3896 40.6520 41.8427 45.0331 45.9435 46.2998 46.9125 47.2601 47.6418 47.8154 47.8752 47.9420 48.2377 48.2907 48.3123 48.4371 48.6198 48.6857 48.8004 49.0310 49.1388 49.4543 51.9902 52.1606 52.3993 52.9045 53.6966 56.5341 57.3470 60.0586 64.9633 64.9727 67.2451 67.3968 68.5894 68.7717 69.2521 69.8594 72.4651 72.5026 74.4405 74.5625 76.2851 79.8340 82.6448 88.0799 88.9241 88.9771 270.1527 687.1270 688.2319 693.2797 695.0522 698.4700 890.6541 891.6446 899.5948 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.524300 -0.900300 0.477187 -0.865857 0.474041 0.475292 0.473302 -0.818818 0.525456 -0.865819 0.473429 0.473988 -0.900468 0.477511 0.475731 0.694538 -0.395251 -0.403558 -0.394702 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4757 8.9003 0.5228 8.8659 0.5260 0.5247 0.5267 8.8188 0.4745 8.8658 0.5266 0.5260 8.9005 0.5225 0.5243 4.3055 9.3953 9.4036 9.3947 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 5.0000 9.0000 9.0000 9.0000 0.5243 -0.9003 0.4772 -0.8659 0.4740 0.4753 0.4733 -0.8188 0.5255 -0.8658 0.4734 0.4740 -0.9005 0.4775 0.4757 0.6945 -0.3953 -0.4036 -0.3947 0.7461 1.6725 0.7963 1.6957 0.7622 0.7594 0.7658 1.8167 0.7449 1.6956 0.7650 0.7627 1.6727 0.7959 0.7590 3.6848 1.0035 0.9981 1.0042 0.7461 1.6725 0.7963 1.6957 0.7622 0.7594 0.7658 1.8167 0.7449 1.6956 0.7650 0.7627 1.6727 0.7959 0.7590 3.6848 1.0035 0.9981 1.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5067 0.2348 0.6398 0.7588 0.2329 0.1556 0.7572 0.7532 0.1556 0.5074 0.7472 0.7543 0.7566 0.6393 0.7584 0.9624 0.9380 0.9631 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 13 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006697545 -705.382687802448 4.64891 -4.82916 -0.18025 7.46908 -6.00877 1.46031 9.54347 -7.17418 2.36929 2.78900 7.08908