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:-1.0957,.9294,-.8593;1.1726,1.6539,.8769;1.6403,2.4519,.6145;-1.5774,1.2689,2.1371;-.6648,1.511,1.9214;1.865,.989,1.1068;-1.5443,.3095,2.2219;-.1367,.5682,-1.0019;.4379,1.0378,-.2869;-2.429,1.4609,-.4401;-3.0821,.7773,-.625;-2.281,1.4273,.5346;2.9233,-.3318,1.34;2.3677,-.9722,1.7985;2.9894,-.6848,.446;-.0549,-.9453,-.932;1.2005,-1.3126,-1.3905;-.2354,-1.3771,.3797;-1.0534,-1.4443,-1.7486; 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 564.3935886390 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 2.154e-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 0.005 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:-1.0957,.9294,-.8593;1.1726,1.6539,.8769;1.6403,2.4519,.6145;-1.5774,1.2689,2.1371;-.6648,1.511,1.9214;1.865,.989,1.1068;-1.5443,.3095,2.2219;-.1367,.5682,-1.0019;.4379,1.0378,-.2869;-2.429,1.4609,-.4401;-3.0821,.7773,-.625;-2.281,1.4273,.5346;2.9233,-.3318,1.34;2.3677,-.9722,1.7985;2.9894,-.6848,.446;-.0549,-.9453,-.932;1.2005,-1.3126,-1.3905;-.2354,-1.3771,.3797;-1.0534,-1.4443,-1.7486; 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 1372 GEPOL Volume 940.5535 GEPOL Surface-area 700.3524 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43894957 564.39358864 -1269.83253820 -2102.55373323 832.72119503 -0.06098658 -1406.54868791 701.10973834 2.00617480 41.000064578763 41.000064578763 82.000129157527 -44.217972339158 -3.737769003493 -47.955741342651 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 -681.6285 -681.6143 -681.5972 -531.2819 -530.7339 -530.6814 -530.6472 -530.4749 -192.2343 -35.6949 -34.4015 -34.3307 -31.5822 -30.8261 -30.6143 -30.3983 -30.1662 -17.6429 -17.2841 -16.4847 -16.4010 -16.2142 -16.0683 -15.9447 -15.2967 -15.0222 -13.7481 -13.0521 -12.9516 -12.7466 -12.6624 -12.5650 -12.2884 -12.0402 -11.9444 -11.5130 -11.3930 -10.6518 -10.4804 -10.4359 -10.2513 2.9375 3.8146 4.6671 4.9601 5.9120 6.6556 6.8078 7.1679 7.8377 8.0473 8.2961 8.8310 9.6746 10.2946 11.1201 12.9984 13.7308 14.9643 22.0041 22.5830 22.8477 23.6320 24.0659 24.6663 24.7442 25.2588 25.5168 26.5386 27.0317 27.8025 27.9313 28.2409 28.6948 29.2846 29.8957 30.4414 30.6592 30.8330 31.3101 31.9859 32.4541 32.4985 32.6353 33.0203 33.2442 33.4971 33.7562 34.7788 34.9985 35.0671 35.5493 36.2356 36.4762 36.8008 36.9726 37.2091 37.5021 38.7769 40.5223 41.3036 45.0829 45.8809 45.9701 46.6094 47.3297 47.5672 47.7953 47.8895 48.0627 48.2361 48.3365 48.4822 48.6736 48.7319 48.9928 49.0166 49.0792 49.3391 51.1661 51.3420 52.0200 52.5961 53.2847 53.7740 55.0506 57.0701 59.8580 64.9033 65.4814 67.0938 67.3931 68.2499 69.2930 69.6561 69.7337 72.3053 72.5864 73.6404 74.5881 75.3142 79.2981 82.0521 88.1075 88.9092 88.9410 270.0944 686.8960 689.3240 692.9839 694.6762 698.4617 890.6438 891.3220 899.3965 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 0.520982 -0.892310 0.482086 -0.883892 0.462813 0.483017 0.466937 -0.815719 0.525071 -0.894682 0.477543 0.472412 -0.865512 0.474980 0.474037 0.697489 -0.392650 -0.401388 -0.391213 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 0.4790 8.8923 0.5179 8.8839 0.5372 0.5170 0.5331 8.8157 0.4749 8.8947 0.5225 0.5276 8.8655 0.5250 0.5260 4.3025 9.3927 9.4014 9.3912 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 0.5210 -0.8923 0.4821 -0.8839 0.4628 0.4830 0.4669 -0.8157 0.5251 -0.8947 0.4775 0.4724 -0.8655 0.4750 0.4740 0.6975 -0.3927 -0.4014 -0.3912 0.7502 1.7069 0.7535 1.6688 0.7944 0.7900 0.7700 1.8248 0.7441 1.6817 0.7584 0.8008 1.6971 0.7603 0.7660 3.6778 1.0077 1.0004 1.0080 0.7502 1.7069 0.7535 1.6688 0.7944 0.7900 0.7700 1.8248 0.7441 1.6817 0.7584 0.8008 1.6971 0.7603 0.7660 3.6778 1.0077 1.0004 1.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5138 0.2325 0.7512 0.6279 0.2190 0.7254 0.7631 0.1530 0.1599 0.5208 0.7338 0.7561 0.6470 0.7576 0.7511 0.9607 0.9508 0.9722 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.007150362 -705.381958407556 0.80552 -0.13077 0.67475 12.17099 -10.85921 1.31178 10.08857 -8.44406 1.64450 2.20917 5.61527 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:-1.0965,.9282,-.8596;1.1724,1.652,.8782;1.6408,2.4531,.6184;-1.5793,1.2717,2.1367;-.6652,1.5053,1.9196;1.8663,.9853,1.1048;-1.5536,.3126,2.2245;-.1375,.5678,-1.002;.4365,1.0391,-.2887;-2.4301,1.4627,-.4407;-3.0826,.7769,-.6229;-2.2817,1.4319,.5343;2.9255,-.3317,1.3379;2.3731,-.973,1.7986;2.9901,-.6852,.4437;-.0538,-.9451,-.932;1.2025,-1.3127,-1.3898;-.2337,-1.3742,.3807;-1.0515,-1.4476,-1.7486; 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 564.2831022751 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 2.160e-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:-1.0965,.9282,-.8596;1.1724,1.652,.8782;1.6408,2.4531,.6184;-1.5793,1.2717,2.1367;-.6652,1.5053,1.9196;1.8663,.9853,1.1048;-1.5536,.3126,2.2245;-.1375,.5678,-1.002;.4365,1.0391,-.2887;-2.4301,1.4627,-.4407;-3.0826,.7769,-.6229;-2.2817,1.4319,.5343;2.9255,-.3317,1.3379;2.3731,-.973,1.7986;2.9901,-.6852,.4437;-.0538,-.9451,-.932;1.2025,-1.3127,-1.3898;-.2337,-1.3742,.3807;-1.0515,-1.4476,-1.7486; 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 1370 GEPOL Volume 940.7256 GEPOL Surface-area 700.6521 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43899719 564.28310228 -1269.72209946 -2102.33880208 832.61670262 -0.06099590 -1406.53864512 701.09964793 2.00618935 41.000060034517 41.000060034517 82.000120069034 -44.216772831678 -3.737660201114 -47.954433032792 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 -681.6267 -681.6180 -681.5940 -531.2800 -530.7386 -530.6846 -530.6486 -530.4740 -192.2390 -35.6902 -34.3973 -34.3285 -31.5841 -30.8173 -30.6156 -30.3902 -30.1625 -17.6464 -17.2857 -16.4616 -16.3941 -16.2180 -16.0682 -15.9447 -15.2956 -15.0179 -13.7431 -13.0520 -12.9516 -12.7457 -12.6628 -12.5642 -12.2865 -12.0416 -11.9439 -11.5126 -11.3899 -10.6470 -10.4812 -10.4364 -10.2508 2.9364 3.8110 4.6585 4.9592 5.9082 6.6565 6.8009 7.1752 7.8328 8.0391 8.2938 8.8284 9.6655 10.2920 11.1256 12.9853 13.7176 14.9504 22.0037 22.5924 22.8483 23.6315 24.0607 24.6727 24.7440 25.2483 25.5109 26.5392 27.0302 27.7971 27.9352 28.2428 28.6930 29.2845 29.8981 30.4424 30.6573 30.8343 31.3169 31.9877 32.4528 32.4911 32.6434 33.0214 33.2478 33.4886 33.7539 34.7720 34.9962 35.0705 35.5330 36.2229 36.4676 36.7955 36.9609 37.2096 37.4972 38.7869 40.5184 41.2917 45.0905 45.8625 45.9697 46.6143 47.3233 47.5688 47.7943 47.8866 48.0729 48.2369 48.3396 48.4807 48.6695 48.7306 48.9896 49.0059 49.0544 49.3427 51.1632 51.3335 52.0201 52.5884 53.2890 53.7745 55.0506 57.0773 59.8662 64.8989 65.5027 67.0833 67.3687 68.2355 69.2492 69.6263 69.7174 72.3141 72.5838 73.6310 74.5624 75.3032 79.2737 82.0535 88.0939 88.8807 88.9275 270.0813 686.8903 689.3328 692.9938 694.6787 698.4472 890.6320 891.3062 899.3825 -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 0.521056 -0.892518 0.482043 -0.883946 0.462745 0.483010 0.466932 -0.815226 0.524988 -0.894691 0.477496 0.472339 -0.865411 0.475053 0.474153 0.698299 -0.393182 -0.401456 -0.391685 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 0.4789 8.8925 0.5180 8.8839 0.5373 0.5170 0.5331 8.8152 0.4750 8.8947 0.5225 0.5277 8.8654 0.5249 0.5258 4.3017 9.3932 9.4015 9.3917 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 0.5211 -0.8925 0.4820 -0.8839 0.4627 0.4830 0.4669 -0.8152 0.5250 -0.8947 0.4775 0.4723 -0.8654 0.4751 0.4742 0.6983 -0.3932 -0.4015 -0.3917 0.7502 1.7067 0.7536 1.6687 0.7946 0.7898 0.7699 1.8254 0.7443 1.6818 0.7584 0.8008 1.6974 0.7603 0.7659 3.6768 1.0071 1.0002 1.0076 0.7502 1.7067 0.7536 1.6687 0.7946 0.7898 0.7699 1.8254 0.7443 1.6818 0.7584 0.8008 1.6974 0.7603 0.7659 3.6768 1.0071 1.0002 1.0076 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5137 0.2326 0.7512 0.6273 0.2189 0.7252 0.7632 0.1531 0.1603 0.5211 0.7342 0.7562 0.6471 0.7576 0.7509 0.9599 0.9508 0.9717 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.007147531 -705.381995012627 0.79144 -0.11997 0.67148 12.16866 -10.86292 1.30574 10.08716 -8.44114 1.64601 2.20572 5.60649 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:-1.0958,.9282,-.8593;1.1729,1.6494,.8808;1.6433,2.4513,.6236;-1.5857,1.2755,2.1365;-.6706,1.5045,1.9193;1.8669,.9803,1.1062;-1.5642,.3169,2.2277;-.1378,.5663,-1.0016;.4373,1.0374,-.2904;-2.4311,1.4653,-.4417;-3.0831,.7786,-.6237;-2.2834,1.4332,.5336;2.9293,-.3297,1.3326;2.3822,-.9731,1.7965;2.9938,-.6845,.4387;-.0532,-.9455,-.9308;1.2033,-1.3137,-1.3905;-.2311,-1.3737,.3825;-1.0512,-1.4499,-1.747; 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 564.1028792194 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 2.167e-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 0.005 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:-1.0958,.9282,-.8593;1.1729,1.6494,.8808;1.6433,2.4513,.6236;-1.5857,1.2755,2.1365;-.6706,1.5045,1.9193;1.8669,.9803,1.1062;-1.5642,.3169,2.2277;-.1378,.5663,-1.0016;.4373,1.0374,-.2904;-2.4311,1.4653,-.4417;-3.0831,.7786,-.6237;-2.2834,1.4332,.5336;2.9293,-.3297,1.3326;2.3822,-.9731,1.7965;2.9938,-.6845,.4387;-.0532,-.9455,-.9308;1.2033,-1.3137,-1.3905;-.2311,-1.3737,.3825;-1.0512,-1.4499,-1.747; 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 1374 GEPOL Volume 940.8764 GEPOL Surface-area 701.1314 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43898302 564.10287922 -1269.54186224 -2101.98533007 832.44346782 -0.06100323 -1406.53354301 701.09455999 2.00619663 41.000056496410 41.000056496410 82.000112992819 -44.216129722091 -3.737574186422 -47.953703908513 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 -681.6241 -681.6161 -681.5972 -531.2959 -530.7312 -530.6902 -530.6462 -530.4758 -192.2449 -35.6855 -34.3904 -34.3287 -31.5947 -30.8127 -30.6193 -30.3821 -30.1600 -17.6546 -17.2958 -16.4419 -16.3864 -16.2238 -16.0674 -15.9475 -15.2953 -15.0123 -13.7378 -13.0542 -12.9525 -12.7451 -12.6628 -12.5624 -12.2846 -12.0449 -11.9411 -11.5122 -11.3947 -10.6430 -10.4827 -10.4347 -10.2525 2.9357 3.8066 4.6542 4.9591 5.9040 6.6564 6.7940 7.1724 7.8244 8.0350 8.2940 8.8351 9.6538 10.2812 11.1339 12.9747 13.7007 14.9354 22.0058 22.5961 22.8418 23.6296 24.0545 24.6832 24.7417 25.2425 25.5079 26.5366 27.0296 27.7944 27.9313 28.2432 28.6872 29.2898 29.9032 30.4443 30.6479 30.8455 31.3303 31.9901 32.4550 32.4897 32.6467 33.0239 33.2525 33.4849 33.7518 34.7682 34.9930 35.0689 35.5101 36.2027 36.4558 36.7861 36.9430 37.2061 37.4941 38.7837 40.5129 41.2852 45.0903 45.8426 45.9691 46.6154 47.3219 47.5689 47.7951 47.8854 48.0849 48.2322 48.3442 48.4772 48.6640 48.7306 48.9726 49.0018 49.0372 49.3378 51.1489 51.3344 52.0125 52.5818 53.2835 53.7667 55.0487 57.0792 59.8856 64.8937 65.5027 67.0568 67.3546 68.2390 69.2275 69.6085 69.7024 72.3127 72.5868 73.6363 74.5781 75.2772 79.2335 82.0519 88.0748 88.8530 88.9138 270.0706 686.8880 689.3233 693.0103 694.6931 698.4150 890.6158 891.2912 899.3625 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 0.521173 -0.893048 0.481716 -0.883691 0.462632 0.483022 0.467052 -0.814350 0.524986 -0.894816 0.477321 0.472280 -0.865242 0.475256 0.474313 0.698862 -0.393859 -0.401412 -0.392197 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 0.4788 8.8930 0.5183 8.8837 0.5374 0.5170 0.5329 8.8143 0.4750 8.8948 0.5227 0.5277 8.8652 0.5247 0.5257 4.3011 9.3939 9.4014 9.3922 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 0.5212 -0.8930 0.4817 -0.8837 0.4626 0.4830 0.4671 -0.8143 0.5250 -0.8948 0.4773 0.4723 -0.8652 0.4753 0.4743 0.6989 -0.3939 -0.4014 -0.3922 0.7503 1.7059 0.7539 1.6691 0.7947 0.7897 0.7697 1.8265 0.7445 1.6816 0.7586 0.8008 1.6980 0.7600 0.7658 3.6761 1.0062 1.0003 1.0069 0.7503 1.7059 0.7539 1.6691 0.7947 0.7897 0.7697 1.8265 0.7445 1.6816 0.7586 0.8008 1.6980 0.7600 0.7658 3.6761 1.0062 1.0003 1.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5138 0.2325 0.7514 0.6265 0.2187 0.7253 0.7632 0.1533 0.1610 0.5217 0.7349 0.7564 0.6469 0.7574 0.7507 0.9590 0.9512 0.9710 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.007141869 -705.382001206640 0.78604 -0.11052 0.67553 12.16979 -10.87433 1.29546 10.08284 -8.43138 1.65147 2.20497 5.60460 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:-1.0958,.9282,-.8593;1.1729,1.6494,.8808;1.6433,2.4513,.6236;-1.5857,1.2755,2.1365;-.6706,1.5045,1.9193;1.8669,.9803,1.1062;-1.5642,.3169,2.2277;-.1378,.5663,-1.0016;.4373,1.0374,-.2904;-2.4311,1.4653,-.4417;-3.0831,.7786,-.6237;-2.2834,1.4332,.5336;2.9293,-.3297,1.3326;2.3822,-.9731,1.7965;2.9938,-.6845,.4387;-.0532,-.9455,-.9308;1.2033,-1.3137,-1.3905;-.2311,-1.3737,.3825;-1.0512,-1.4499,-1.747; 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 564.1028792194 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 2.167e-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 0.006 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:-1.0958,.9282,-.8593;1.1729,1.6494,.8808;1.6433,2.4513,.6236;-1.5857,1.2755,2.1365;-.6706,1.5045,1.9193;1.8669,.9803,1.1062;-1.5642,.3169,2.2277;-.1378,.5663,-1.0016;.4373,1.0374,-.2904;-2.4311,1.4653,-.4417;-3.0831,.7786,-.6237;-2.2834,1.4332,.5336;2.9293,-.3297,1.3326;2.3822,-.9731,1.7965;2.9938,-.6845,.4387;-.0532,-.9455,-.9308;1.2033,-1.3137,-1.3905;-.2311,-1.3737,.3825;-1.0512,-1.4499,-1.747; 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 1374 GEPOL Volume 940.8764 GEPOL Surface-area 701.1314 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43900084 564.10287922 -1269.54188006 -2101.98623280 832.44435274 -0.06100241 -1406.53477602 701.09577518 2.00619491 41.000056497211 41.000056497211 82.000112994423 -44.216162094843 -3.737575379633 -47.953737474477 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 -681.6265 -681.6182 -681.5976 -531.2882 -530.7414 -530.6893 -530.6493 -530.4756 -192.2456 -35.6862 -34.3913 -34.3292 -31.5936 -30.8142 -30.6195 -30.3836 -30.1610 -17.6542 -17.2950 -16.4448 -16.3871 -16.2240 -16.0675 -15.9476 -15.2957 -15.0128 -13.7388 -13.0547 -12.9531 -12.7459 -12.6632 -12.5629 -12.2855 -12.0454 -11.9419 -11.5128 -11.3942 -10.6451 -10.4830 -10.4356 -10.2527 2.9352 3.8064 4.6534 4.9588 5.9040 6.6560 6.7935 7.1722 7.8244 8.0345 8.2936 8.8339 9.6536 10.2813 11.1342 12.9742 13.7003 14.9348 22.0057 22.5959 22.8414 23.6297 24.0542 24.6829 24.7410 25.2416 25.5078 26.5361 27.0292 27.7941 27.9309 28.2426 28.6862 29.2899 29.9029 30.4440 30.6475 30.8454 31.3298 31.9899 32.4541 32.4890 32.6462 33.0226 33.2522 33.4837 33.7515 34.7678 34.9927 35.0682 35.5099 36.2024 36.4555 36.7857 36.9426 37.2058 37.4939 38.7833 40.5133 41.2856 45.0900 45.8423 45.9689 46.6147 47.3221 47.5683 47.7945 47.8851 48.0832 48.2317 48.3430 48.4771 48.6638 48.7301 48.9723 49.0014 49.0372 49.3368 51.1486 51.3337 52.0122 52.5816 53.2823 53.7660 55.0482 57.0789 59.8861 64.8935 65.5024 67.0563 67.3543 68.2384 69.2258 69.6077 69.7020 72.3125 72.5865 73.6358 74.5760 75.2771 79.2339 82.0524 88.0743 88.8525 88.9132 270.0700 686.8864 689.3229 693.0099 694.6878 698.4184 890.6148 891.2894 899.3613 -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 0.521145 -0.893227 0.481738 -0.883676 0.462624 0.483059 0.467073 -0.814150 0.524977 -0.894869 0.477322 0.472294 -0.865213 0.475270 0.474314 0.698834 -0.393889 -0.401406 -0.392219 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 0.4789 8.8932 0.5183 8.8837 0.5374 0.5169 0.5329 8.8142 0.4750 8.8949 0.5227 0.5277 8.8652 0.5247 0.5257 4.3012 9.3939 9.4014 9.3922 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 0.5211 -0.8932 0.4817 -0.8837 0.4626 0.4831 0.4671 -0.8142 0.5250 -0.8949 0.4773 0.4723 -0.8652 0.4753 0.4743 0.6988 -0.3939 -0.4014 -0.3922 0.7503 1.7056 0.7538 1.6691 0.7947 0.7897 0.7697 1.8268 0.7445 1.6815 0.7586 0.8008 1.6980 0.7600 0.7658 3.6761 1.0062 1.0003 1.0069 0.7503 1.7056 0.7538 1.6691 0.7947 0.7897 0.7697 1.8268 0.7445 1.6815 0.7586 0.8008 1.6980 0.7600 0.7658 3.6761 1.0062 1.0003 1.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5139 0.2325 0.7514 0.6264 0.2186 0.7254 0.7632 0.1534 0.1610 0.5218 0.7350 0.7564 0.6469 0.7574 0.7507 0.9589 0.9512 0.9710 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.007141869 -705.382019024678 0.78604 -0.11051 0.67553 12.16979 -10.87453 1.29526 10.08284 -8.43138 1.65147 2.20485 5.60429