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:1.2268,-.4169,.3018;1.0992,2.499,-.3845;.3471,2.9219,-.8666;1.1075,-3.6007,.8456;.7237,-3.8374,1.6978;1.0467,2.8453,.5146;.3582,-3.2735,.3326;.5342,.0651,-.2923;.7596,1.0829,-.3132;-1.062,3.4537,-1.6831;-.8547,3.3859,-2.6226;-1.6147,2.6828,-1.5043;2.2002,-1.1485,1.1607;1.9971,-.8833,2.0695;1.8875,-2.0843,1.0938;-.8982,-.305,-.0386;-1.0456,-1.6527,-.3597;-1.238,-.0968,1.2913;-1.6894,.4827,-.8686; 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 545.8489728735 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:1.2268,-.4169,.3018;1.0992,2.499,-.3845;.3471,2.9219,-.8666;1.1075,-3.6007,.8456;.7237,-3.8374,1.6978;1.0467,2.8453,.5146;.3582,-3.2735,.3326;.5342,.0651,-.2923;.7596,1.0829,-.3132;-1.062,3.4537,-1.6831;-.8547,3.3859,-2.6226;-1.6147,2.6828,-1.5043;2.2002,-1.1485,1.1607;1.9971,-.8833,2.0695;1.8875,-2.0843,1.0938;-.8982,-.305,-.0386;-1.0456,-1.6527,-.3597;-1.238,-.0968,1.2913;-1.6894,.4827,-.8686; 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 929.6719 GEPOL Surface-area 688.2201 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43861266 545.84897287 -1251.28758553 -2066.17429217 814.88670664 -0.06234577 -1406.54016571 701.10155305 2.00618606 41.000009892307 41.000009892307 82.000019784614 -44.218534805057 -3.737400369766 -47.955935174823 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 -681.7199 -681.7028 -681.5688 -531.1389 -530.6554 -530.6329 -530.6223 -530.5997 -192.2665 -35.7229 -34.4405 -34.3480 -31.4801 -30.7944 -30.6353 -30.3351 -30.1596 -17.7223 -17.3673 -16.3985 -16.3420 -16.2228 -16.1213 -15.9774 -15.3185 -15.0735 -13.4821 -13.0551 -13.0476 -12.7982 -12.6594 -12.5604 -12.3420 -12.1478 -11.9424 -11.5552 -11.3220 -10.5606 -10.4479 -10.3926 -10.3152 3.2461 3.5589 4.6253 5.0382 5.7499 6.0915 6.9037 7.2463 7.6680 8.3127 8.5723 8.6834 10.0830 10.4799 11.4635 12.9016 13.7197 14.8756 22.0034 22.2089 22.7045 23.4757 23.7178 24.6047 25.1321 25.2974 25.7596 26.3351 26.7082 27.0577 27.5715 28.1285 28.6113 29.5295 29.7951 29.9565 30.7679 31.1400 31.3450 31.7979 32.1146 32.2185 32.3951 32.6605 32.9681 33.4487 33.7592 34.0397 34.1539 35.0360 35.1538 36.1064 36.6066 36.6673 37.2953 37.4343 39.3460 40.4649 40.7070 42.1036 44.9950 45.9516 46.3476 47.3708 47.4387 47.7957 47.8952 47.9370 47.9890 48.1597 48.1884 48.4559 48.4831 48.7310 48.9095 49.0110 49.1626 49.2282 49.7510 51.5548 52.2561 52.5290 52.9183 53.0621 54.6345 56.2899 60.3200 65.0657 65.1742 66.5920 66.9938 68.1763 68.5191 69.3764 70.1121 72.5152 72.5675 74.1732 74.3797 76.6500 80.3058 82.1482 87.7969 88.9357 89.0196 270.3385 687.3987 688.7529 693.2883 695.1983 698.6172 890.4326 890.9088 898.8967 -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 0.524247 -0.898197 0.477356 -0.873878 0.472989 0.477529 0.468678 -0.818233 0.528228 -0.872494 0.474397 0.468763 -0.897555 0.475229 0.475364 0.704818 -0.397210 -0.393793 -0.396237 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 8.8982 0.5226 8.8739 0.5270 0.5225 0.5313 8.8182 0.4718 8.8725 0.5256 0.5312 8.8976 0.5248 0.5246 4.2952 9.3972 9.3938 9.3962 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 -0.8982 0.4774 -0.8739 0.4730 0.4775 0.4687 -0.8182 0.5282 -0.8725 0.4744 0.4688 -0.8976 0.4752 0.4754 0.7048 -0.3972 -0.3938 -0.3962 0.7466 1.6781 0.7974 1.6831 0.7611 0.7571 0.7804 1.8128 0.7408 1.6854 0.7595 0.7784 1.6779 0.7598 0.7983 3.6627 1.0033 1.0103 1.0041 0.7466 1.6781 0.7974 1.6831 0.7611 0.7571 0.7804 1.8128 0.7408 1.6854 0.7595 0.7784 1.6779 0.7598 0.7983 3.6627 1.0033 1.0103 1.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5077 0.2339 0.6347 0.7569 0.2425 0.1620 0.7627 0.7384 0.1583 0.4924 0.7578 0.7614 0.7422 0.7584 0.6399 0.9303 0.9759 0.9348 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006451615 -705.382382355186 10.57668 -9.75705 0.81963 3.87021 -3.17793 0.69228 0.78186 0.20591 0.98778 1.45834 3.70680 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:1.2246,-.417,.3029;1.0965,2.5001,-.3795;.3464,2.9238,-.8647;1.1113,-3.6004,.8406;.7314,-3.8391,1.693;1.0448,2.8507,.5174;.3577,-3.2837,.329;.5319,.0645,-.2934;.7566,1.0822,-.313;-1.0563,3.4527,-1.6883;-.8476,3.3896,-2.6266;-1.6143,2.6851,-1.5187;2.1974,-1.1487,1.1614;2.0014,-.8823,2.0677;1.8815,-2.083,1.0992;-.9,-.306,-.0352;-1.0512,-1.6546,-.3557;-1.2287,-.0962,1.298;-1.6983,.482,-.86; 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 545.7166257010 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 2.122e-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:1.2246,-.417,.3029;1.0965,2.5001,-.3795;.3464,2.9238,-.8647;1.1113,-3.6004,.8406;.7314,-3.8391,1.693;1.0448,2.8507,.5174;.3577,-3.2837,.329;.5319,.0645,-.2934;.7566,1.0822,-.313;-1.0563,3.4527,-1.6883;-.8476,3.3896,-2.6266;-1.6143,2.6851,-1.5187;2.1974,-1.1487,1.1614;2.0014,-.8823,2.0677;1.8815,-2.083,1.0992;-.9,-.306,-.0352;-1.0512,-1.6546,-.3557;-1.2287,-.0962,1.298;-1.6983,.482,-.86; 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 1341 GEPOL Volume 929.6592 GEPOL Surface-area 688.5833 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43850248 545.71662570 -1251.15512818 -2065.92950202 814.77437384 -0.06230371 -1406.55041261 701.11191013 2.00617104 41.000012137966 41.000012137966 82.000024275932 -44.220012502869 -3.737434595648 -47.957447098517 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 -681.7168 -681.6993 -681.5633 -531.1393 -530.6592 -530.6241 -530.6212 -530.6051 -192.2737 -35.7096 -34.4300 -34.3409 -31.4794 -30.8100 -30.6532 -30.3505 -30.1748 -17.7143 -17.3644 -16.4012 -16.3492 -16.2309 -16.1408 -15.9744 -15.3130 -15.0632 -13.4917 -13.0576 -13.0479 -12.7991 -12.6641 -12.5616 -12.3420 -12.1442 -11.9403 -11.5527 -11.3169 -10.5619 -10.4543 -10.3979 -10.3233 3.2550 3.5662 4.6338 5.0524 5.7520 6.0970 6.8936 7.2437 7.6714 8.3327 8.5638 8.6866 10.0741 10.4767 11.4555 12.8776 13.6914 14.8484 22.0021 22.2093 22.7062 23.4753 23.7136 24.6067 25.1291 25.3077 25.7528 26.3412 26.7379 27.0844 27.5821 28.1369 28.6192 29.5159 29.7869 29.9738 30.7639 31.1459 31.3375 31.7975 32.1252 32.2368 32.4123 32.6610 32.9872 33.4651 33.7377 34.0517 34.1358 35.0350 35.1525 36.1035 36.6275 36.6619 37.2788 37.4246 39.2876 40.4297 40.6900 42.0562 45.0030 45.9048 46.3100 47.3684 47.4311 47.7785 47.8780 47.9232 47.9866 48.1461 48.1679 48.4492 48.4914 48.7179 48.8835 48.9819 49.1512 49.2043 49.7395 51.5424 52.2588 52.4950 52.9132 53.0579 54.6394 56.3024 60.2917 65.0945 65.1929 66.5970 66.9309 68.2866 68.5809 69.3557 70.1162 72.5249 72.6097 74.2609 74.4115 76.6116 80.2566 82.1343 87.7762 88.8952 88.9687 270.2930 687.3971 688.7382 693.3034 695.2076 698.6085 890.4005 890.8953 898.8804 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 0.524497 -0.898762 0.477643 -0.873624 0.473078 0.477394 0.468774 -0.818282 0.528274 -0.872262 0.474460 0.468852 -0.897725 0.475076 0.475681 0.706329 -0.397930 -0.394583 -0.396890 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 0.4755 8.8988 0.5224 8.8736 0.5269 0.5226 0.5312 8.8183 0.4717 8.8723 0.5255 0.5311 8.8977 0.5249 0.5243 4.2937 9.3979 9.3946 9.3969 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 0.5245 -0.8988 0.4776 -0.8736 0.4731 0.4774 0.4688 -0.8183 0.5283 -0.8723 0.4745 0.4689 -0.8977 0.4751 0.4757 0.7063 -0.3979 -0.3946 -0.3969 0.7462 1.6773 0.7969 1.6835 0.7609 0.7573 0.7801 1.8132 0.7408 1.6857 0.7594 0.7781 1.6776 0.7598 0.7980 3.6611 1.0026 1.0091 1.0035 0.7462 1.6773 0.7969 1.6835 0.7609 0.7573 0.7801 1.8132 0.7408 1.6857 0.7594 0.7781 1.6776 0.7598 0.7980 3.6611 1.0026 1.0091 1.0035 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.5075 0.2338 0.6343 0.7570 0.2419 0.1620 0.7626 0.7389 0.1585 0.4930 0.7578 0.7614 0.7427 0.7586 0.6395 0.9301 0.9746 0.9347 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006446476 -705.382417046381 10.59073 -9.76879 0.82195 3.87721 -3.18422 0.69299 0.73392 0.23636 0.97028 1.44820 3.68102 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:1.2203,-.4163,.3066;1.0908,2.5026,-.3745;.3414,2.9259,-.8621;1.1183,-3.6043,.837;.7399,-3.842,1.6898;1.0403,2.8563,.5207;.3629,-3.2926,.3259;.5281,.0643,-.2929;.7521,1.0814,-.3102;-1.0487,3.4552,-1.6988;-.8368,3.3924,-2.6359;-1.609,2.6889,-1.5344;2.1936,-1.1482,1.1604;2.0004,-.8904,2.068;1.8827,-2.0834,1.0902;-.9034,-.3049,-.0275;-1.0581,-1.6544,-.3463;-1.2231,-.092,1.3083;-1.7064,.4815,-.8506; 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 545.4406205504 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 2.128e-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 0.021 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:1.2203,-.4163,.3066;1.0908,2.5026,-.3745;.3414,2.9259,-.8621;1.1183,-3.6043,.837;.7399,-3.842,1.6898;1.0403,2.8563,.5207;.3629,-3.2926,.3259;.5281,.0643,-.2929;.7521,1.0814,-.3102;-1.0487,3.4552,-1.6988;-.8368,3.3924,-2.6359;-1.609,2.6889,-1.5344;2.1936,-1.1482,1.1604;2.0004,-.8904,2.068;1.8827,-2.0834,1.0902;-.9034,-.3049,-.0275;-1.0581,-1.6544,-.3463;-1.2231,-.092,1.3083;-1.7064,.4815,-.8506; 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 1344 GEPOL Volume 930.0436 GEPOL Surface-area 689.2357 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43836274 545.44062055 -1250.87898329 -2065.38623326 814.50724998 -0.06231216 -1406.54797464 701.10961191 2.00617414 41.000014275766 41.000014275766 82.000028551532 -44.219994614141 -3.737363480448 -47.957358094589 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 -681.7131 -681.6963 -681.5662 -531.1455 -530.6441 -530.6247 -530.6193 -530.6040 -192.2825 -35.6981 -34.4191 -34.3378 -31.4803 -30.8149 -30.6624 -30.3542 -30.1780 -17.7072 -17.3622 -16.4040 -16.3554 -16.2275 -16.1464 -15.9706 -15.3089 -15.0526 -13.4967 -13.0574 -13.0477 -12.7967 -12.6669 -12.5593 -12.3406 -12.1398 -11.9370 -11.5518 -11.3195 -10.5610 -10.4542 -10.4001 -10.3259 3.2580 3.5662 4.6405 5.0599 5.7508 6.0937 6.8861 7.2369 7.6740 8.3409 8.5491 8.6929 10.0748 10.4696 11.4432 12.8676 13.6603 14.8204 22.0075 22.2125 22.7037 23.4658 23.7039 24.6048 25.1251 25.3092 25.7525 26.3478 26.7548 27.0983 27.5793 28.1486 28.6279 29.4942 29.7795 29.9725 30.7558 31.1505 31.3583 31.7960 32.1297 32.2433 32.4300 32.6563 32.9917 33.4716 33.7228 34.0678 34.1301 35.0306 35.1505 36.1072 36.6430 36.6713 37.2555 37.4192 39.2344 40.3820 40.6798 42.0133 44.9995 45.8458 46.2876 47.3618 47.4318 47.7667 47.8750 47.9175 47.9919 48.1398 48.1673 48.4456 48.4883 48.7072 48.8592 48.9626 49.1406 49.1891 49.7364 51.5452 52.2609 52.4637 52.9181 53.0533 54.6349 56.2945 60.2642 65.1022 65.1797 66.5811 66.8880 68.3207 68.6389 69.3438 70.1143 72.5514 72.6215 74.2936 74.4598 76.5828 80.2055 82.1203 87.7552 88.8402 88.9458 270.2460 687.3892 688.7287 693.3157 695.2210 698.6099 890.3620 890.8857 898.8612 -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 0.524772 -0.899277 0.477647 -0.873165 0.473090 0.477113 0.468728 -0.818311 0.528130 -0.871740 0.474545 0.468856 -0.897626 0.475264 0.475829 0.707604 -0.398568 -0.395402 -0.397488 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 0.4752 8.8993 0.5224 8.8732 0.5269 0.5229 0.5313 8.8183 0.4719 8.8717 0.5255 0.5311 8.8976 0.5247 0.5242 4.2924 9.3986 9.3954 9.3975 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 0.5248 -0.8993 0.4776 -0.8732 0.4731 0.4771 0.4687 -0.8183 0.5281 -0.8717 0.4745 0.4689 -0.8976 0.4753 0.4758 0.7076 -0.3986 -0.3954 -0.3975 0.7456 1.6764 0.7968 1.6842 0.7609 0.7576 0.7798 1.8136 0.7412 1.6865 0.7593 0.7777 1.6779 0.7597 0.7979 3.6597 1.0018 1.0081 1.0027 0.7456 1.6764 0.7968 1.6842 0.7609 0.7576 0.7798 1.8136 0.7412 1.6865 0.7593 0.7777 1.6779 0.7597 0.7979 3.6597 1.0018 1.0081 1.0027 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5066 0.2342 0.6338 0.7572 0.2411 0.1623 0.7626 0.7396 0.1586 0.4941 0.7578 0.7613 0.7433 0.7584 0.6393 0.9301 0.9734 0.9347 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006440022 -705.382423031922 10.61994 -9.78716 0.83278 3.86328 -3.18383 0.67945 0.65807 0.29473 0.95281 1.43632 3.65084 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:1.2203,-.4163,.3066;1.0908,2.5026,-.3745;.3414,2.9259,-.8621;1.1183,-3.6043,.837;.7399,-3.842,1.6898;1.0403,2.8563,.5207;.3629,-3.2926,.3259;.5281,.0643,-.2929;.7521,1.0814,-.3102;-1.0487,3.4552,-1.6988;-.8368,3.3924,-2.6359;-1.609,2.6889,-1.5344;2.1936,-1.1482,1.1604;2.0004,-.8904,2.068;1.8827,-2.0834,1.0902;-.9034,-.3049,-.0275;-1.0581,-1.6544,-.3463;-1.2231,-.092,1.3083;-1.7064,.4815,-.8506; 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 545.4406205504 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 2.128e-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:1.2203,-.4163,.3066;1.0908,2.5026,-.3745;.3414,2.9259,-.8621;1.1183,-3.6043,.837;.7399,-3.842,1.6898;1.0403,2.8563,.5207;.3629,-3.2926,.3259;.5281,.0643,-.2929;.7521,1.0814,-.3102;-1.0487,3.4552,-1.6988;-.8368,3.3924,-2.6359;-1.609,2.6889,-1.5344;2.1936,-1.1482,1.1604;2.0004,-.8904,2.068;1.8827,-2.0834,1.0902;-.9034,-.3049,-.0275;-1.0581,-1.6544,-.3463;-1.2231,-.092,1.3083;-1.7064,.4815,-.8506; 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 1344 GEPOL Volume 930.0436 GEPOL Surface-area 689.2357 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43836413 545.44062055 -1250.87898468 -2065.38649565 814.50751097 -0.06231401 -1406.54813099 701.10976685 2.00617392 41.000014274818 41.000014274818 82.000028549637 -44.219995992635 -3.737363585461 -47.957359578096 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 -681.7166 -681.6999 -681.5676 -531.1464 -530.6464 -530.6215 -530.6130 -530.6022 -192.2840 -35.6992 -34.4205 -34.3385 -31.4804 -30.8137 -30.6614 -30.3530 -30.1769 -17.7079 -17.3623 -16.4035 -16.3547 -16.2267 -16.1454 -15.9708 -15.3097 -15.0534 -13.4965 -13.0573 -13.0479 -12.7970 -12.6670 -12.5589 -12.3404 -12.1402 -11.9377 -11.5527 -11.3199 -10.5602 -10.4532 -10.3994 -10.3248 3.2584 3.5667 4.6411 5.0607 5.7510 6.0940 6.8858 7.2374 7.6739 8.3414 8.5495 8.6932 10.0749 10.4695 11.4426 12.8669 13.6596 14.8193 22.0076 22.2128 22.7040 23.4662 23.7043 24.6050 25.1255 25.3096 25.7526 26.3481 26.7554 27.0989 27.5797 28.1492 28.6281 29.4943 29.7797 29.9728 30.7558 31.1510 31.3590 31.7964 32.1299 32.2439 32.4299 32.6564 32.9919 33.4719 33.7228 34.0672 34.1302 35.0300 35.1503 36.1072 36.6432 36.6712 37.2553 37.4192 39.2343 40.3818 40.6796 42.0131 44.9991 45.8452 46.2871 47.3623 47.4325 47.7674 47.8754 47.9182 47.9924 48.1407 48.1677 48.4463 48.4888 48.7076 48.8592 48.9630 49.1414 49.1895 49.7368 51.5451 52.2613 52.4635 52.9188 53.0532 54.6348 56.2943 60.2634 65.1031 65.1802 66.5803 66.8873 68.3218 68.6395 69.3432 70.1140 72.5519 72.6223 74.2951 74.4601 76.5827 80.2054 82.1197 87.7545 88.8392 88.9448 270.2448 687.3910 688.7309 693.3175 695.2228 698.6097 890.3601 890.8827 898.8589 -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 0.524744 -0.899341 0.477654 -0.873135 0.473097 0.477120 0.468708 -0.818306 0.528124 -0.871682 0.474548 0.468823 -0.897543 0.475280 0.475804 0.707608 -0.398591 -0.395406 -0.397508 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 0.4753 8.8993 0.5223 8.8731 0.5269 0.5229 0.5313 8.8183 0.4719 8.8717 0.5255 0.5312 8.8975 0.5247 0.5242 4.2924 9.3986 9.3954 9.3975 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 0.5247 -0.8993 0.4777 -0.8731 0.4731 0.4771 0.4687 -0.8183 0.5281 -0.8717 0.4745 0.4688 -0.8975 0.4753 0.4758 0.7076 -0.3986 -0.3954 -0.3975 0.7456 1.6763 0.7968 1.6842 0.7609 0.7576 0.7798 1.8136 0.7412 1.6865 0.7593 0.7777 1.6780 0.7597 0.7980 3.6597 1.0018 1.0081 1.0027 0.7456 1.6763 0.7968 1.6842 0.7609 0.7576 0.7798 1.8136 0.7412 1.6865 0.7593 0.7777 1.6780 0.7597 0.7980 3.6597 1.0018 1.0081 1.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5065 0.2343 0.6337 0.7572 0.2410 0.1624 0.7626 0.7396 0.1586 0.4942 0.7578 0.7613 0.7433 0.7584 0.6393 0.9301 0.9734 0.9347 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006440022 -705.382424428078 10.61994 -9.78705 0.83289 3.86328 -3.18397 0.67931 0.65807 0.29503 0.95310 1.43651 3.65133