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:-.8787,.9537,.6841;2.0263,1.4723,.4075;2.7352,.9337,.7809;-.9455,.4908,-2.4925;-1.3234,.7051,-3.3561;1.993,1.2286,-.5555;-1.1369,-.448,-2.3618;-.1339,.5385,1.2563;.773,.9354,.9324;-1.9089,1.6114,-.2097;-1.6546,1.2696,-1.0955;-2.76,1.199,-.0137;1.8214,.7561,-2.1525;2.1314,-.1558,-2.1526;.8618,.6848,-2.3202;-.1555,-.9716,1.3635;.9158,-1.4955,.6493;-.0371,-1.3017,2.7077;-1.3617,-1.4285,.8517; 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 558.3928402886 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 2.170e-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:-.8787,.9537,.6841;2.0263,1.4723,.4075;2.7352,.9337,.7809;-.9455,.4908,-2.4925;-1.3234,.7051,-3.3561;1.993,1.2286,-.5555;-1.1369,-.448,-2.3618;-.1339,.5385,1.2563;.773,.9354,.9324;-1.9089,1.6114,-.2097;-1.6546,1.2696,-1.0955;-2.76,1.199,-.0137;1.8214,.7561,-2.1525;2.1314,-.1558,-2.1526;.8618,.6848,-2.3202;-.1555,-.9716,1.3635;.9158,-1.4955,.6493;-.0371,-1.3017,2.7077;-1.3617,-1.4285,.8517; 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 1348 GEPOL Volume 935.7774 GEPOL Surface-area 702.6057 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.44049950 558.39284029 -1263.83333979 -2091.45801659 827.62467681 -0.07461378 -1406.53877489 701.09827539 2.00619346 40.999994279392 40.999994279392 81.999988558785 -44.219951054818 -3.739827208453 -47.959778263271 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 -681.5860 -681.5470 -681.4680 -531.1145 -531.0181 -530.6243 -530.5776 -530.3299 -192.1767 -35.6142 -34.3288 -34.2439 -31.4439 -30.9471 -30.6264 -30.2790 -30.0471 -17.5853 -17.2570 -16.5671 -16.3450 -16.2848 -16.0664 -15.9130 -15.2321 -14.9665 -13.4774 -13.2683 -12.9635 -12.8133 -12.5759 -12.5307 -12.1868 -11.9203 -11.8774 -11.4389 -11.2242 -10.6865 -10.4950 -10.3887 -10.1742 2.8602 4.0441 4.5128 5.2782 5.8555 6.5780 6.9245 7.2594 7.5619 8.0015 8.4486 9.1215 9.9126 10.2431 11.2739 13.1047 13.7319 14.9757 21.6486 22.8350 22.8539 23.5794 24.0542 24.5735 25.1254 25.3888 25.7035 26.3556 26.8553 27.4527 27.9465 28.3049 29.6103 29.7374 29.9603 30.3580 30.7635 31.2632 31.4350 32.0145 32.2763 32.4980 32.6862 32.9633 33.2302 33.3847 33.9170 34.6442 34.8923 35.1534 35.2678 35.3659 36.1269 36.2232 36.7314 37.1832 37.5932 37.6458 39.8481 40.9112 45.1242 45.5365 45.6727 47.1812 47.4170 47.7739 47.8852 47.9463 47.9871 48.1325 48.3246 48.4419 48.5455 48.8766 49.0912 49.3467 49.5708 50.0635 50.9665 51.2695 52.2478 52.6353 52.8923 54.0729 54.9425 55.7776 59.8877 64.5918 66.1242 66.8073 67.6180 68.4445 69.1997 70.2797 70.6093 72.3548 73.4079 73.9313 75.0657 76.4815 80.1313 81.8098 87.7989 88.6405 88.8184 270.0707 687.0901 689.8134 694.0169 695.5087 698.6875 890.5148 890.6274 898.7607 -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 0.522349 -0.903756 0.475177 -0.845656 0.488350 0.477049 0.487110 -0.824977 0.526025 -0.895515 0.479611 0.475176 -0.901027 0.465375 0.469620 0.701588 -0.402091 -0.393994 -0.400415 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 0.4777 8.9038 0.5248 8.8457 0.5117 0.5230 0.5129 8.8250 0.4740 8.8955 0.5204 0.5248 8.9010 0.5346 0.5304 4.2984 9.4021 9.3940 9.4004 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 0.5223 -0.9038 0.4752 -0.8457 0.4883 0.4770 0.4871 -0.8250 0.5260 -0.8955 0.4796 0.4752 -0.9010 0.4654 0.4696 0.7016 -0.4021 -0.3940 -0.4004 0.7511 1.6708 0.7605 1.7641 0.7464 0.7992 0.7469 1.8058 0.7438 1.6812 0.7901 0.7606 1.6535 0.7683 0.7983 3.6720 0.9979 1.0061 0.9981 0.7511 1.6708 0.7605 1.7641 0.7464 0.7992 0.7469 1.8058 0.7438 1.6812 0.7901 0.7606 1.6535 0.7683 0.7983 3.6720 0.9979 1.0061 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5172 0.2291 0.7577 0.6229 0.2439 0.7452 0.7440 0.1333 0.1171 0.1737 0.4967 0.7368 0.6547 0.7582 0.7678 0.6812 0.9568 0.9771 0.9573 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 3 14 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006853534 -705.383181149035 1.13641 -1.97675 -0.84034 11.78328 -11.24343 0.53985 -15.12963 11.07606 -4.05358 4.17482 10.61155 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:-.8787,.9541,.6844;2.0234,1.4749,.4046;2.7341,.9411,.7793;-.9425,.4887,-2.4899;-1.3167,.7158,-3.3495;1.993,1.2282,-.5578;-1.1405,-.448,-2.3717;-.1339,.5368,1.2554;.7733,.9332,.9319;-1.9082,1.6084,-.2091;-1.6564,1.267,-1.0954;-2.7584,1.1976,-.0141;1.8227,.754,-2.154;2.1305,-.1583,-2.1517;.863,.6841,-2.32;-.1563,-.972,1.3651;.9124,-1.4991,.6491;-.0345,-1.3,2.7097;-1.3645,-1.4288,.8569; 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 558.4559049172 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 2.170e-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 0.013 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:-.8787,.9541,.6844;2.0234,1.4749,.4046;2.7341,.9411,.7793;-.9425,.4887,-2.4899;-1.3167,.7158,-3.3495;1.993,1.2282,-.5578;-1.1405,-.448,-2.3717;-.1339,.5368,1.2554;.7733,.9332,.9319;-1.9082,1.6084,-.2091;-1.6564,1.267,-1.0954;-2.7584,1.1976,-.0141;1.8227,.754,-2.154;2.1305,-.1583,-2.1517;.863,.6841,-2.32;-.1563,-.972,1.3651;.9124,-1.4991,.6491;-.0345,-1.3,2.7097;-1.3645,-1.4288,.8569; 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 1349 GEPOL Volume 935.4952 GEPOL Surface-area 702.3126 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.44051274 558.45590492 -1263.89641766 -2091.58852269 827.69210503 -0.07467454 -1406.55855379 701.11804105 2.00616511 40.999994215191 40.999994215191 81.999988430383 -44.222383333021 -3.740046941775 -47.962430274796 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 -681.5806 -681.5442 -681.4653 -531.1122 -531.0297 -530.6228 -530.5740 -530.3288 -192.1740 -35.6098 -34.3235 -34.2406 -31.4494 -30.9798 -30.6359 -30.2939 -30.0525 -17.5901 -17.2608 -16.5868 -16.3629 -16.2900 -16.0713 -15.9142 -15.2293 -14.9628 -13.4810 -13.2817 -12.9618 -12.8150 -12.5775 -12.5322 -12.1880 -11.9223 -11.8748 -11.4361 -11.2236 -10.6989 -10.4966 -10.3913 -10.1754 2.8729 4.0517 4.5240 5.2872 5.8799 6.5819 6.9340 7.2587 7.5598 8.0045 8.4505 9.1265 9.9160 10.2465 11.2916 13.0986 13.7312 14.9729 21.6400 22.8280 22.8551 23.5744 24.0540 24.5672 25.1281 25.4027 25.7069 26.3795 26.8680 27.4739 27.9627 28.3101 29.6223 29.7372 29.9644 30.3687 30.7604 31.2754 31.4525 32.0194 32.2802 32.4981 32.6833 32.9590 33.2243 33.3847 33.9093 34.6436 34.8939 35.1510 35.2618 35.3659 36.1256 36.2192 36.7305 37.1902 37.5933 37.6455 39.8665 40.9171 45.1238 45.5377 45.6744 47.1741 47.4189 47.7628 47.8731 47.9267 47.9821 48.1210 48.3204 48.4404 48.5433 48.8768 49.0891 49.3472 49.5721 50.0657 50.9677 51.2740 52.2392 52.6259 52.8810 54.0653 54.9261 55.7838 59.9208 64.6583 66.1085 66.8060 67.6481 68.4886 69.2410 70.2827 70.6150 72.4507 73.4160 73.9506 75.0776 76.5210 80.1827 81.8195 87.7866 88.6398 88.8177 270.0804 687.1001 689.8267 694.0182 695.5157 698.6939 890.5134 890.6207 898.7521 -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 0.522608 -0.903760 0.475091 -0.845853 0.488300 0.477032 0.487221 -0.824626 0.526136 -0.895444 0.479874 0.475154 -0.901118 0.465349 0.469833 0.701367 -0.402191 -0.394211 -0.400764 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 0.4774 8.9038 0.5249 8.8459 0.5117 0.5230 0.5128 8.8246 0.4739 8.8954 0.5201 0.5248 8.9011 0.5347 0.5302 4.2986 9.4022 9.3942 9.4008 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 0.5226 -0.9038 0.4751 -0.8459 0.4883 0.4770 0.4872 -0.8246 0.5261 -0.8954 0.4799 0.4752 -0.9011 0.4653 0.4698 0.7014 -0.4022 -0.3942 -0.4008 0.7507 1.6708 0.7605 1.7639 0.7464 0.7992 0.7468 1.8061 0.7437 1.6813 0.7897 0.7606 1.6535 0.7683 0.7981 3.6724 0.9977 1.0058 0.9976 0.7507 1.6708 0.7605 1.7639 0.7464 0.7992 0.7468 1.8061 0.7437 1.6813 0.7897 0.7606 1.6535 0.7683 0.7981 3.6724 0.9977 1.0058 0.9976 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5167 0.2292 0.7578 0.6229 0.2439 0.7453 0.7441 0.1330 0.1170 0.1738 0.4965 0.7379 0.6548 0.7583 0.7679 0.6810 0.9567 0.9768 0.9569 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 3 14 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006852643 -705.383226736513 1.14402 -1.98587 -0.84185 11.79859 -11.23791 0.56068 -15.14788 11.08705 -4.06083 4.18491 10.63719 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:-.8802,.9507,.6804;2.0203,1.4766,.4022;2.7332,.9444,.7736;-.9394,.4919,-2.4888;-1.3125,.7241,-3.3463;1.9895,1.2325,-.5611;-1.1405,-.4437,-2.3745;-.1354,.5343,1.253;.7714,.9328,.931;-1.9083,1.607,-.2063;-1.6553,1.2679,-1.0931;-2.7576,1.1943,-.0144;1.8249,.7508,-2.1553;2.1317,-.1617,-2.1511;.8653,.6809,-2.3214;-.1569,-.9727,1.3676;.9108,-1.5034,.6524;-.0334,-1.2973,2.7132;-1.366,-1.4316,.8619; 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 558.4247474307 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 2.175e-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:-.8802,.9507,.6804;2.0203,1.4766,.4022;2.7332,.9444,.7736;-.9394,.4919,-2.4888;-1.3125,.7241,-3.3463;1.9895,1.2325,-.5611;-1.1405,-.4437,-2.3745;-.1354,.5343,1.253;.7714,.9328,.931;-1.9083,1.607,-.2063;-1.6553,1.2679,-1.0931;-2.7576,1.1943,-.0144;1.8249,.7508,-2.1553;2.1317,-.1617,-2.1511;.8653,.6809,-2.3214;-.1569,-.9727,1.3676;.9108,-1.5034,.6524;-.0334,-1.2973,2.7132;-1.366,-1.4316,.8619; 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 1350 GEPOL Volume 935.4704 GEPOL Surface-area 702.3203 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.44049918 558.42474743 -1263.86524661 -2091.52062845 827.65538184 -0.07484854 -1406.56279079 701.12229161 2.00615899 40.999993856964 40.999993856964 81.999987713928 -44.223026391944 -3.740146402051 -47.963172793995 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 -681.5712 -681.5384 -681.4605 -531.1078 -531.0244 -530.6319 -530.5724 -530.3272 -192.1703 -35.6029 -34.3156 -34.2345 -31.4531 -30.9897 -30.6415 -30.3019 -30.0527 -17.5951 -17.2610 -16.5971 -16.3703 -16.2892 -16.0708 -15.9136 -15.2244 -14.9564 -13.4820 -13.2857 -12.9593 -12.8135 -12.5761 -12.5328 -12.1870 -11.9224 -11.8699 -11.4312 -11.2215 -10.7016 -10.5015 -10.3927 -10.1727 2.8782 4.0553 4.5296 5.2931 5.8918 6.5867 6.9397 7.2575 7.5609 8.0076 8.4484 9.1282 9.9209 10.2498 11.3175 13.0919 13.7327 14.9707 21.6364 22.8145 22.8568 23.5696 24.0508 24.5655 25.1304 25.4111 25.7076 26.3924 26.8707 27.4888 27.9700 28.3174 29.6286 29.7366 29.9691 30.3859 30.7635 31.2865 31.4677 32.0215 32.2841 32.4988 32.6785 32.9547 33.2258 33.3889 33.9043 34.6468 34.8895 35.1480 35.2629 35.3674 36.1291 36.2041 36.7298 37.2054 37.5969 37.6482 39.8816 40.9219 45.1214 45.5408 45.6838 47.1774 47.4135 47.7527 47.8716 47.9202 47.9802 48.1170 48.3174 48.4411 48.5414 48.8806 49.0907 49.3490 49.5841 50.0633 50.9717 51.2891 52.2265 52.6180 52.8718 54.0540 54.9110 55.7915 59.9696 64.6887 66.0942 66.7987 67.6496 68.4991 69.2532 70.2955 70.6155 72.4941 73.4319 73.9685 75.0822 76.5641 80.2256 81.8387 87.7668 88.6376 88.8197 270.0922 687.1148 689.8350 694.0266 695.5229 698.7074 890.5124 890.6138 898.7410 -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 0.522767 -0.903818 0.475053 -0.845600 0.488162 0.476979 0.487185 -0.824258 0.526171 -0.895086 0.479927 0.475246 -0.901149 0.465316 0.469868 0.701233 -0.402317 -0.394474 -0.401206 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 0.4772 8.9038 0.5249 8.8456 0.5118 0.5230 0.5128 8.8243 0.4738 8.8951 0.5201 0.5248 8.9011 0.5347 0.5301 4.2988 9.4023 9.3945 9.4012 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 0.5228 -0.9038 0.4751 -0.8456 0.4882 0.4770 0.4872 -0.8243 0.5262 -0.8951 0.4799 0.4752 -0.9011 0.4653 0.4699 0.7012 -0.4023 -0.3945 -0.4012 0.7503 1.6707 0.7605 1.7642 0.7465 0.7992 0.7468 1.8063 0.7436 1.6820 0.7896 0.7605 1.6536 0.7684 0.7980 3.6726 0.9975 1.0055 0.9970 0.7503 1.6707 0.7605 1.7642 0.7465 0.7992 0.7468 1.8063 0.7436 1.6820 0.7896 0.7605 1.6536 0.7684 0.7980 3.6726 0.9975 1.0054 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5156 0.2299 0.7579 0.6228 0.2438 0.7455 0.7441 0.1329 0.1172 0.1740 0.4966 0.7391 0.6548 0.7582 0.7679 0.6808 0.9567 0.9764 0.9563 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 3 14 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006852227 -705.383235684523 1.14950 -1.99283 -0.84333 11.81446 -11.23826 0.57620 -15.17990 11.10346 -4.07644 4.20245 10.68177 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:-.8802,.9507,.6804;2.0203,1.4766,.4022;2.7332,.9444,.7736;-.9394,.4919,-2.4888;-1.3125,.7241,-3.3463;1.9895,1.2325,-.5611;-1.1405,-.4437,-2.3745;-.1354,.5343,1.253;.7714,.9328,.931;-1.9083,1.607,-.2063;-1.6553,1.2679,-1.0931;-2.7576,1.1943,-.0144;1.8249,.7508,-2.1553;2.1317,-.1617,-2.1511;.8653,.6809,-2.3214;-.1569,-.9727,1.3676;.9108,-1.5034,.6524;-.0334,-1.2973,2.7132;-1.366,-1.4316,.8619; 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 558.4247474307 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 2.175e-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:-.8802,.9507,.6804;2.0203,1.4766,.4022;2.7332,.9444,.7736;-.9394,.4919,-2.4888;-1.3125,.7241,-3.3463;1.9895,1.2325,-.5611;-1.1405,-.4437,-2.3745;-.1354,.5343,1.253;.7714,.9328,.931;-1.9083,1.607,-.2063;-1.6553,1.2679,-1.0931;-2.7576,1.1943,-.0144;1.8249,.7508,-2.1553;2.1317,-.1617,-2.1511;.8653,.6809,-2.3214;-.1569,-.9727,1.3676;.9108,-1.5034,.6524;-.0334,-1.2973,2.7132;-1.366,-1.4316,.8619; 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 1350 GEPOL Volume 935.4704 GEPOL Surface-area 702.3203 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.44047946 558.42474743 -1263.86522689 -2091.52082485 827.65559796 -0.07487879 -1406.56196748 701.12148803 2.00616012 40.999993876196 40.999993876196 81.999987752392 -44.223117442537 -3.740154247364 -47.963271689901 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 -681.5785 -681.5409 -681.4617 -531.1069 -531.0149 -530.6225 -530.5699 -530.3258 -192.1693 -35.6037 -34.3171 -34.2346 -31.4522 -30.9857 -30.6399 -30.2995 -30.0518 -17.5949 -17.2610 -16.5939 -16.3681 -16.2881 -16.0700 -15.9139 -15.2246 -14.9571 -13.4813 -13.2835 -12.9593 -12.8134 -12.5757 -12.5323 -12.1864 -11.9218 -11.8710 -11.4320 -11.2213 -10.6981 -10.4994 -10.3910 -10.1720 2.8794 4.0560 4.5305 5.2939 5.8935 6.5869 6.9399 7.2578 7.5614 8.0082 8.4500 9.1291 9.9215 10.2499 11.3183 13.0923 13.7329 14.9705 21.6368 22.8149 22.8575 23.5706 24.0515 24.5661 25.1310 25.4124 25.7079 26.3940 26.8717 27.4897 27.9709 28.3180 29.6295 29.7371 29.9695 30.3881 30.7656 31.2890 31.4691 32.0220 32.2847 32.4992 32.6788 32.9553 33.2263 33.3894 33.9053 34.6471 34.8900 35.1481 35.2628 35.3671 36.1294 36.2043 36.7301 37.2054 37.5969 37.6483 39.8824 40.9220 45.1215 45.5406 45.6837 47.1794 47.4154 47.7540 47.8739 47.9229 47.9811 48.1184 48.3191 48.4420 48.5421 48.8816 49.0906 49.3495 49.5851 50.0638 50.9722 51.2894 52.2274 52.6185 52.8727 54.0550 54.9118 55.7917 59.9703 64.6915 66.0943 66.7989 67.6506 68.5009 69.2541 70.2961 70.6160 72.4970 73.4332 73.9700 75.0830 76.5647 80.2258 81.8390 87.7666 88.6371 88.8200 270.0931 687.1215 689.8381 694.0324 695.5262 698.7091 890.5087 890.6116 898.7380 -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 0.522839 -0.903819 0.475036 -0.845478 0.488167 0.476986 0.487143 -0.824150 0.526156 -0.895029 0.479946 0.475294 -0.901184 0.465292 0.469883 0.701203 -0.402350 -0.394573 -0.401360 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 0.4772 8.9038 0.5250 8.8455 0.5118 0.5230 0.5129 8.8241 0.4738 8.8950 0.5201 0.5247 8.9012 0.5347 0.5301 4.2988 9.4024 9.3946 9.4014 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 0.5228 -0.9038 0.4750 -0.8455 0.4882 0.4770 0.4871 -0.8241 0.5262 -0.8950 0.4799 0.4753 -0.9012 0.4653 0.4699 0.7012 -0.4024 -0.3946 -0.4014 0.7502 1.6707 0.7605 1.7644 0.7465 0.7992 0.7468 1.8064 0.7437 1.6821 0.7896 0.7605 1.6535 0.7684 0.7980 3.6726 0.9974 1.0053 0.9967 0.7502 1.6707 0.7605 1.7644 0.7465 0.7992 0.7468 1.8064 0.7437 1.6821 0.7896 0.7605 1.6535 0.7684 0.7980 3.6726 0.9974 1.0053 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5153 0.2301 0.7579 0.6228 0.2438 0.7455 0.7442 0.1330 0.1173 0.1740 0.4966 0.7396 0.6547 0.7582 0.7680 0.6807 0.9566 0.9763 0.9561 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 3 14 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006852227 -705.383215960352 1.14950 -1.99383 -0.84432 11.81446 -11.23746 0.57700 -15.17990 11.10283 -4.07707 4.20337 10.68411