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:-.7813,1.1712,-.5752;2.0186,1.9639,.2177;2.6845,2.1218,-.4607;-3.4617,-.4125,.5044;-2.8148,-.8312,1.0811;2.422,1.3023,.8288;-3.4308,-.9384,-.3025;.1059,.7033,-.8273;.8938,1.2265,-.4061;-2.0793,1.7977,-.2196;-2.6424,1.0361,.0576;-1.9344,2.3115,.583;2.9667,-.0012,1.8032;3.1448,-.6768,1.1419;2.1598,-.3025,2.2336;.121,-.7885,-.6099;-.9158,-1.3204,-1.3557;1.3549,-1.2563,-1.0481;-.0547,-1.0929,.7362; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 554.4008551731 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 2.132e-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 0.013 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:-.7813,1.1712,-.5752;2.0186,1.9639,.2177;2.6845,2.1218,-.4607;-3.4617,-.4125,.5044;-2.8148,-.8312,1.0811;2.422,1.3023,.8288;-3.4308,-.9384,-.3025;.1059,.7033,-.8273;.8938,1.2265,-.4061;-2.0793,1.7977,-.2196;-2.6424,1.0361,.0576;-1.9344,2.3115,.583;2.9667,-.0012,1.8032;3.1448,-.6768,1.1419;2.1598,-.3025,2.2336;.121,-.7885,-.6099;-.9158,-1.3204,-1.3557;1.3549,-1.2563,-1.0481;-.0547,-1.0929,.7362; 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 1373 GEPOL Volume 947.1612 GEPOL Surface-area 719.2578 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43639328 554.40085517 -1259.83724845 -2083.14701651 823.30976806 -0.06005879 -1406.57012364 701.13373036 2.00613672 41.000007651311 41.000007651311 82.000015302623 -44.223413966104 -3.736993027329 -47.960406993433 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 -681.5828 -681.5611 -681.5466 -531.1293 -530.6496 -530.6435 -530.5999 -530.5987 -192.1683 -35.6415 -34.3437 -34.2776 -31.4562 -30.8101 -30.6787 -30.3593 -30.1735 -17.6134 -17.3573 -16.3439 -16.3188 -16.2203 -16.2069 -15.9622 -15.2470 -14.9922 -13.5022 -13.1343 -12.9518 -12.7109 -12.5987 -12.4512 -12.3813 -12.0259 -11.8814 -11.4667 -11.2803 -10.5757 -10.4678 -10.3864 -10.3198 3.1371 3.5339 4.6084 5.0058 5.8057 6.1126 6.7095 7.1798 8.0726 8.2096 8.3502 8.8034 10.1115 10.3465 11.3331 13.1184 13.9359 15.0768 21.9802 22.4566 22.6639 23.2802 23.7402 24.6990 25.1261 25.2902 25.8017 26.4967 26.6217 27.2679 27.5483 28.2082 28.6508 29.4043 30.0048 30.3255 30.6721 30.9570 31.1494 31.6581 32.1117 32.3270 32.6077 32.7015 33.4635 33.6902 34.0748 34.2178 34.4358 35.1662 35.3704 35.9633 36.4492 36.5477 36.8070 37.5569 38.1634 38.2966 40.6187 41.9439 45.0862 46.0984 46.2946 46.9144 47.2703 47.6422 47.8617 47.9478 48.0202 48.1244 48.2616 48.2785 48.4354 48.6103 48.6861 48.8058 49.0130 49.1507 49.6386 51.9042 52.2158 52.4871 52.8956 53.6659 56.5077 57.3520 60.1514 64.9700 64.9865 67.3086 67.4166 68.6073 68.7343 69.3882 69.9104 72.5206 72.5375 74.5000 74.6272 76.4771 80.1083 82.6120 88.0719 88.9355 89.1075 270.2604 687.1794 688.1955 693.2494 695.0415 698.5285 890.7692 891.6265 899.5840 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 0.525285 -0.900603 0.475955 -0.866153 0.474430 0.477832 0.473659 -0.819539 0.525201 -0.900342 0.477337 0.475567 -0.865878 0.474793 0.474318 0.689974 -0.392497 -0.398831 -0.400505 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 0.4747 8.9006 0.5240 8.8662 0.5256 0.5222 0.5263 8.8195 0.4748 8.9003 0.5227 0.5244 8.8659 0.5252 0.5257 4.3100 9.3925 9.3988 9.4005 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 0.5253 -0.9006 0.4760 -0.8662 0.4744 0.4778 0.4737 -0.8195 0.5252 -0.9003 0.4773 0.4756 -0.8659 0.4748 0.4743 0.6900 -0.3925 -0.3988 -0.4005 0.7449 1.6734 0.7587 1.6955 0.7635 0.7958 0.7637 1.8138 0.7456 1.6726 0.7963 0.7591 1.6959 0.7621 0.7630 3.6915 1.0067 0.9979 1.0017 0.7449 1.6734 0.7587 1.6955 0.7635 0.7958 0.7637 1.8138 0.7456 1.6726 0.7963 0.7591 1.6959 0.7621 0.7630 3.6915 1.0067 0.9979 1.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5066 0.2338 0.7583 0.6382 0.2353 0.7540 0.7561 0.1558 0.1566 0.5049 0.7477 0.6394 0.7585 0.7553 0.7553 0.9638 0.9573 0.9473 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006655092 -705.382709598493 -0.77636 1.15450 0.37814 10.34042 -9.34475 0.99567 6.34102 -4.92730 1.41372 1.77002 4.49903 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:-.7827,1.1723,-.5765;2.0175,1.965,.2179;2.6852,2.1201,-.4595;-3.4659,-.4116,.4999;-2.825,-.8355,1.0809;2.4175,1.2997,.8288;-3.4293,-.9366,-.307;.1051,.7055,-.83;.8919,1.2313,-.4102;-2.0805,1.8003,-.2202;-2.6434,1.0369,.0547;-1.9365,2.31,.5852;2.9673,-.0031,1.8032;3.1526,-.6803,1.1438;2.1606,-.3105,2.2307;.1251,-.7856,-.607;-.9179,-1.3289,-1.34;1.3532,-1.255,-1.0569;-.0381,-1.0808,.7445; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 554.2270913771 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 2.137e-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:-.7827,1.1723,-.5765;2.0175,1.965,.2179;2.6852,2.1201,-.4595;-3.4659,-.4116,.4999;-2.825,-.8355,1.0809;2.4175,1.2997,.8288;-3.4293,-.9366,-.307;.1051,.7055,-.83;.8919,1.2313,-.4102;-2.0805,1.8003,-.2202;-2.6434,1.0369,.0547;-1.9365,2.31,.5852;2.9673,-.0031,1.8032;3.1526,-.6803,1.1438;2.1606,-.3105,2.2307;.1251,-.7856,-.607;-.9179,-1.3289,-1.34;1.3532,-1.255,-1.0569;-.0381,-1.0808,.7445; 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 1373 GEPOL Volume 947.1423 GEPOL Surface-area 719.4416 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43646705 554.22709138 -1259.66355843 -2082.80970958 823.14615115 -0.06005831 -1406.55755067 701.12108362 2.00615498 41.000003116394 41.000003116394 82.000006232788 -44.221442889724 -3.736759505133 -47.958202394858 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 -681.5807 -681.5624 -681.5572 -531.1395 -530.6636 -530.6528 -530.6063 -530.6022 -192.1817 -35.6331 -34.3337 -34.2773 -31.4603 -30.8061 -30.6768 -30.3582 -30.1738 -17.6126 -17.3570 -16.3370 -16.3110 -16.2067 -16.1936 -15.9575 -15.2460 -14.9839 -13.5048 -13.1385 -12.9548 -12.7106 -12.6053 -12.4547 -12.3837 -12.0286 -11.8807 -11.4670 -11.2821 -10.5776 -10.4692 -10.3890 -10.3222 3.1335 3.5289 4.6041 5.0041 5.8010 6.1078 6.6981 7.1799 8.0581 8.1872 8.3358 8.7927 10.1012 10.3279 11.3292 13.0974 13.9058 15.0433 21.9714 22.4497 22.6590 23.2861 23.7182 24.6917 25.1319 25.2924 25.7991 26.5022 26.6169 27.2705 27.5482 28.2172 28.6566 29.4054 29.9970 30.3235 30.6757 30.9798 31.1401 31.6716 32.1147 32.3194 32.5985 32.7008 33.4487 33.7109 34.0685 34.2105 34.4234 35.1381 35.3597 35.9685 36.4063 36.5346 36.8495 37.5440 38.1407 38.2900 40.6067 41.9163 45.0683 46.0418 46.3317 46.9139 47.2659 47.6343 47.8584 47.9269 48.0173 48.1196 48.2649 48.2837 48.3896 48.6165 48.6725 48.7917 48.9972 49.1161 49.6338 51.9058 52.2173 52.4674 52.8846 53.6511 56.4873 57.3449 60.1346 64.9505 64.9714 67.2670 67.3579 68.5884 68.7114 69.3486 69.8817 72.4937 72.5069 74.4634 74.5844 76.4416 80.0711 82.6037 88.0300 88.9246 89.0388 270.2151 687.1652 688.1778 693.2416 695.0284 698.5105 890.7109 891.6180 899.5465 -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 0.525361 -0.900607 0.475967 -0.866088 0.474597 0.477849 0.473504 -0.819391 0.525286 -0.900231 0.477297 0.475541 -0.865866 0.474867 0.474154 0.691674 -0.394254 -0.397759 -0.401900 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 0.4746 8.9006 0.5240 8.8661 0.5254 0.5222 0.5265 8.8194 0.4747 8.9002 0.5227 0.5245 8.8659 0.5251 0.5258 4.3083 9.3943 9.3978 9.4019 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 0.5254 -0.9006 0.4760 -0.8661 0.4746 0.4778 0.4735 -0.8194 0.5253 -0.9002 0.4773 0.4755 -0.8659 0.4749 0.4742 0.6917 -0.3943 -0.3978 -0.4019 0.7448 1.6735 0.7587 1.6956 0.7631 0.7957 0.7639 1.8143 0.7455 1.6729 0.7963 0.7591 1.6960 0.7619 0.7634 3.6894 1.0047 0.9995 0.9999 0.7448 1.6735 0.7587 1.6956 0.7631 0.7957 0.7639 1.8143 0.7455 1.6729 0.7963 0.7591 1.6960 0.7619 0.7634 3.6894 1.0047 0.9995 0.9999 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5065 0.2340 0.7583 0.6382 0.2352 0.7543 0.7561 0.1557 0.1565 0.5051 0.7479 0.6395 0.7586 0.7555 0.7551 0.9612 0.9593 0.9453 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006652631 -705.382815732724 -0.80745 1.18621 0.37876 10.31425 -9.33414 0.98011 6.30765 -4.90083 1.40682 1.75591 4.46317 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:-.7859,1.173,-.5819;2.0142,1.9655,.2199;2.684,2.1196,-.4559;-3.4788,-.408,.4878;-2.8526,-.8384,1.0813;2.4116,1.2943,.8273;-3.4269,-.9333,-.3182;.1032,.7082,-.8357;.8874,1.2382,-.416;-2.0827,1.8027,-.2204;-2.646,1.0384,.0531;-1.9383,2.3068,.5885;2.9698,-.0066,1.8017;3.1713,-.6841,1.1459;2.164,-.3276,2.2216;.1345,-.7808,-.5997;-.9211,-1.3434,-1.3071;1.3528,-1.2507,-1.0706;-.0038,-1.0603,.7608; 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 553.9837410437 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 2.146e-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 0.007 sec Total time needed 0.014 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:-.7859,1.173,-.5819;2.0142,1.9655,.2199;2.684,2.1196,-.4559;-3.4788,-.408,.4878;-2.8526,-.8384,1.0813;2.4116,1.2943,.8273;-3.4269,-.9333,-.3182;.1032,.7082,-.8357;.8874,1.2382,-.416;-2.0827,1.8027,-.2204;-2.646,1.0384,.0531;-1.9383,2.3068,.5885;2.9698,-.0066,1.8017;3.1713,-.6841,1.1459;2.164,-.3276,2.2216;.1345,-.7808,-.5997;-.9211,-1.3434,-1.3071;1.3528,-1.2507,-1.0706;-.0038,-1.0603,.7608; 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 946.8094 GEPOL Surface-area 719.4450 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43643027 553.98374104 -1259.42017131 -2082.33957428 822.91940296 -0.06003461 -1406.53873159 701.10230133 2.00618188 40.999993541170 40.999993541170 81.999987082339 -44.218941127556 -3.736459358334 -47.955400485890 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 -681.5766 -681.5735 -681.5607 -531.1571 -530.6687 -530.6589 -530.6117 -530.6059 -192.2026 -35.6191 -34.3263 -34.2674 -31.4682 -30.8013 -30.6740 -30.3565 -30.1756 -17.6111 -17.3572 -16.3271 -16.3006 -16.1866 -16.1723 -15.9498 -15.2417 -14.9713 -13.5114 -13.1436 -12.9577 -12.7102 -12.6118 -12.4608 -12.3867 -12.0318 -11.8801 -11.4673 -11.2892 -10.5785 -10.4690 -10.3907 -10.3253 3.1323 3.5242 4.5986 5.0019 5.7953 6.1065 6.6790 7.1773 8.0312 8.1580 8.3220 8.7902 10.0864 10.2919 11.3225 13.0555 13.8587 14.9860 21.9558 22.4395 22.6469 23.2976 23.6884 24.6830 25.1447 25.2928 25.7982 26.5119 26.6176 27.2817 27.5503 28.2257 28.6567 29.4143 29.9830 30.3155 30.6890 31.0279 31.1339 31.6985 32.1139 32.3134 32.5808 32.7166 33.4288 33.7422 34.0653 34.1929 34.4076 35.0603 35.3400 35.9722 36.3367 36.5210 36.9402 37.4896 38.0944 38.3362 40.5918 41.8722 45.0345 45.9620 46.3418 46.9169 47.2618 47.6244 47.8514 47.8928 48.0134 48.1134 48.2761 48.2937 48.3340 48.6160 48.6534 48.7699 48.9765 49.0675 49.6216 51.9029 52.2246 52.4334 52.8766 53.6435 56.4468 57.3243 60.1127 64.9375 64.9516 67.1766 67.3035 68.5800 68.6916 69.2933 69.8397 72.4541 72.4697 74.4340 74.5511 76.3794 80.0025 82.5853 87.9549 88.8609 88.9834 270.1463 687.1538 688.1621 693.2501 695.0203 698.4792 890.6277 891.5902 899.4792 -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 0.525542 -0.900529 0.475916 -0.865974 0.474889 0.477896 0.473257 -0.818937 0.525438 -0.900068 0.477234 0.475447 -0.865775 0.474866 0.473744 0.694394 -0.397310 -0.395990 -0.404038 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 0.4745 8.9005 0.5241 8.8660 0.5251 0.5221 0.5267 8.8189 0.4746 8.9001 0.5228 0.5246 8.8658 0.5251 0.5263 4.3056 9.3973 9.3960 9.4040 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 0.5255 -0.9005 0.4759 -0.8660 0.4749 0.4779 0.4733 -0.8189 0.5254 -0.9001 0.4772 0.4754 -0.8658 0.4749 0.4737 0.6944 -0.3973 -0.3960 -0.4040 0.7447 1.6737 0.7587 1.6958 0.7622 0.7956 0.7643 1.8155 0.7451 1.6733 0.7963 0.7592 1.6962 0.7616 0.7643 3.6860 1.0009 1.0022 0.9972 0.7447 1.6737 0.7587 1.6958 0.7622 0.7956 0.7643 1.8155 0.7451 1.6733 0.7963 0.7592 1.6962 0.7616 0.7643 3.6860 1.0009 1.0022 0.9972 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5063 0.2340 0.7583 0.6382 0.2347 0.7550 0.7560 0.1557 0.1563 0.5055 0.7485 0.6396 0.7587 0.7560 0.7547 0.9565 0.9625 0.9423 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006648242 -705.382790188821 -0.87846 1.25941 0.38094 10.26999 -9.31265 0.95734 6.22875 -4.83738 1.39138 1.73135 4.40073 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:-.7864,1.1715,-.5816;2.0133,1.9651,.2208;2.6822,2.1202,-.4557;-3.4799,-.4063,.4891;-2.8515,-.8341,1.0813;2.4123,1.2954,.8282;-3.4289,-.9322,-.3166;.103,.7067,-.8344;.8867,1.2361,-.413;-2.0825,1.802,-.2207;-2.6477,1.0389,.0516;-1.9378,2.306,.5883;2.9722,-.006,1.8008;3.1727,-.6824,1.1444;2.1665,-.3263,2.2209;.1342,-.7824,-.6002;-.9179,-1.3426,-1.3126;1.3549,-1.2506,-1.0661;-.0088,-1.0656,.758; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 554.0090102100 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 2.143e-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 0.018 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.7864,1.1715,-.5816;2.0133,1.9651,.2208;2.6822,2.1202,-.4557;-3.4799,-.4063,.4891;-2.8515,-.8341,1.0813;2.4123,1.2954,.8282;-3.4289,-.9322,-.3166;.103,.7067,-.8344;.8867,1.2361,-.413;-2.0825,1.802,-.2207;-2.6477,1.0389,.0516;-1.9378,2.306,.5883;2.9722,-.006,1.8008;3.1727,-.6824,1.1444;2.1665,-.3263,2.2209;.1342,-.7824,-.6002;-.9179,-1.3426,-1.3126;1.3549,-1.2506,-1.0661;-.0088,-1.0656,.758; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1376 GEPOL Volume 946.6853 GEPOL Surface-area 719.6249 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43645484 554.00901021 -1259.44546505 -2082.38297170 822.93750665 -0.06007801 -1406.54613516 701.10968032 2.00617132 40.999995689194 40.999995689194 81.999991378388 -44.219949466819 -3.736579873682 -47.956529340502 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 -681.5729 -681.5687 -681.5561 -531.1550 -530.6641 -530.6548 -530.6081 -530.6030 -192.1928 -35.6245 -34.3283 -34.2693 -31.4677 -30.8039 -30.6768 -30.3580 -30.1761 -17.6113 -17.3573 -16.3297 -16.3032 -16.1919 -16.1780 -15.9531 -15.2428 -14.9751 -13.5110 -13.1419 -12.9572 -12.7098 -12.6105 -12.4605 -12.3855 -12.0300 -11.8796 -11.4648 -11.2888 -10.5784 -10.4691 -10.3898 -10.3239 3.1330 3.5248 4.6011 5.0034 5.7977 6.1108 6.6837 7.1804 8.0388 8.1664 8.3263 8.7924 10.0898 10.3028 11.3275 13.0713 13.8733 15.0110 21.9584 22.4423 22.6479 23.2968 23.6940 24.6860 25.1450 25.2929 25.8012 26.5109 26.6205 27.2825 27.5539 28.2271 28.6556 29.4091 29.9873 30.3184 30.6870 31.0198 31.1362 31.6941 32.1118 32.3130 32.5865 32.7126 33.4275 33.7337 34.0653 34.1956 34.4117 35.0762 35.3413 35.9752 36.3492 36.5259 36.9242 37.5004 38.0977 38.3355 40.6005 41.8826 45.0421 46.0051 46.3514 46.9200 47.2641 47.6274 47.8526 47.8992 48.0158 48.1144 48.2738 48.2910 48.3508 48.6125 48.6578 48.7794 48.9802 49.0976 49.6245 51.9064 52.2248 52.4419 52.8781 53.6462 56.4589 57.3292 60.1327 64.9483 64.9609 67.2138 67.3223 68.5778 68.6905 69.3168 69.8575 72.4763 72.4899 74.4474 74.5636 76.3921 80.0191 82.5983 87.9766 88.8999 89.0054 270.1782 687.1588 688.1708 693.2521 695.0250 698.4880 890.6619 891.6041 899.5019 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 0.525549 -0.900483 0.475917 -0.865932 0.474829 0.477879 0.473306 -0.818946 0.525439 -0.900065 0.477218 0.475452 -0.865762 0.474803 0.473781 0.692829 -0.396521 -0.395986 -0.403306 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 0.4745 8.9005 0.5241 8.8659 0.5252 0.5221 0.5267 8.8189 0.4746 8.9001 0.5228 0.5245 8.8658 0.5252 0.5262 4.3072 9.3965 9.3960 9.4033 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 0.5255 -0.9005 0.4759 -0.8659 0.4748 0.4779 0.4733 -0.8189 0.5254 -0.9001 0.4772 0.4755 -0.8658 0.4748 0.4738 0.6928 -0.3965 -0.3960 -0.4033 0.7447 1.6737 0.7587 1.6958 0.7623 0.7956 0.7642 1.8154 0.7451 1.6733 0.7963 0.7592 1.6961 0.7617 0.7642 3.6879 1.0018 1.0020 0.9980 0.7447 1.6737 0.7587 1.6958 0.7623 0.7956 0.7642 1.8154 0.7451 1.6733 0.7963 0.7592 1.6961 0.7617 0.7642 3.6879 1.0018 1.0020 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5063 0.2340 0.7583 0.6383 0.2346 0.7550 0.7560 0.1558 0.1562 0.5054 0.7486 0.6395 0.7587 0.7560 0.7548 0.9577 0.9624 0.9434 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006647675 -705.382818539838 -0.87924 1.25712 0.37788 10.28476 -9.32134 0.96342 6.23610 -4.84356 1.39254 1.73497 4.40995 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:-.7891,1.1667,-.5808;2.0075,1.9644,.2247;2.6757,2.1232,-.4517;-3.4907,-.3987,.4828;-2.869,-.8236,1.0833;2.4096,1.2957,.8302;-3.4302,-.9265,-.3211;.1007,.703,-.8343;.883,1.2325,-.4099;-2.0826,1.8019,-.2216;-2.6528,1.0416,.047;-1.9363,2.3025,.5892;2.9799,-.005,1.798;3.1925,-.6772,1.142;2.1754,-.335,2.2122;.138,-.7852,-.5975;-.9136,-1.3495,-1.3058;1.3591,-1.2487,-1.0642;-.0001,-1.0686,.76; 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 553.9283548934 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 2.139e-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:-.7891,1.1667,-.5808;2.0075,1.9644,.2247;2.6757,2.1232,-.4517;-3.4907,-.3987,.4828;-2.869,-.8236,1.0833;2.4096,1.2957,.8302;-3.4302,-.9265,-.3211;.1007,.703,-.8343;.883,1.2325,-.4099;-2.0826,1.8019,-.2216;-2.6528,1.0416,.047;-1.9363,2.3025,.5892;2.9799,-.005,1.798;3.1925,-.6772,1.142;2.1754,-.335,2.2122;.138,-.7852,-.5975;-.9136,-1.3495,-1.3058;1.3591,-1.2487,-1.0642;-.0001,-1.0686,.76; 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 946.1804 GEPOL Surface-area 720.0525 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43647342 553.92835489 -1259.36482831 -2082.22274358 822.85791527 -0.06022124 -1406.55767193 701.12119852 2.00615482 40.999994196943 40.999994196943 81.999988393886 -44.221341299725 -3.736744711153 -47.958086010878 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 -681.5702 -681.5669 -681.5544 -531.1529 -530.6613 -530.6552 -530.6081 -530.6014 -192.1804 -35.6329 -34.3327 -34.2721 -31.4685 -30.8078 -30.6806 -30.3604 -30.1778 -17.6106 -17.3541 -16.3333 -16.3082 -16.1953 -16.1821 -15.9586 -15.2454 -14.9807 -13.5150 -13.1413 -12.9582 -12.7127 -12.6107 -12.4622 -12.3854 -12.0289 -11.8802 -11.4626 -11.2914 -10.5789 -10.4701 -10.3895 -10.3234 3.1347 3.5226 4.6042 5.0061 5.7995 6.1202 6.6828 7.1827 8.0414 8.1675 8.3340 8.8013 10.0919 10.3157 11.3332 13.0842 13.8816 15.0406 21.9594 22.4442 22.6459 23.3009 23.6923 24.6866 25.1525 25.2926 25.8087 26.5104 26.6261 27.2896 27.5642 28.2254 28.6460 29.4047 29.9900 30.3165 30.6889 31.0264 31.1363 31.7000 32.1031 32.3092 32.5902 32.7130 33.4070 33.7234 34.0675 34.1831 34.4130 35.0562 35.3323 35.9867 36.3412 36.5308 36.9407 37.4855 38.0829 38.3715 40.6155 41.8819 45.0467 46.0682 46.3587 46.9287 47.2667 47.6339 47.8528 47.8975 48.0172 48.1136 48.2728 48.2886 48.3725 48.6023 48.6646 48.7887 48.9841 49.1445 49.6292 51.9055 52.2279 52.4440 52.8757 53.6490 56.4583 57.3326 60.1640 64.9544 64.9734 67.2491 67.3524 68.5774 68.6888 69.3535 69.8797 72.4995 72.5127 74.4742 74.5903 76.3899 80.0242 82.6121 87.9923 88.9509 89.0372 270.2210 687.1602 688.1778 693.2635 695.0389 698.5052 890.6994 891.6120 899.5168 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 0.525547 -0.900503 0.475902 -0.865889 0.474939 0.477953 0.473426 -0.818791 0.525473 -0.900155 0.477250 0.475444 -0.865826 0.474695 0.473783 0.690749 -0.396023 -0.395456 -0.402516 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 0.4745 8.9005 0.5241 8.8659 0.5251 0.5220 0.5266 8.8188 0.4745 8.9002 0.5227 0.5246 8.8658 0.5253 0.5262 4.3093 9.3960 9.3955 9.4025 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 0.5255 -0.9005 0.4759 -0.8659 0.4749 0.4780 0.4734 -0.8188 0.5255 -0.9002 0.4773 0.4754 -0.8658 0.4747 0.4738 0.6907 -0.3960 -0.3955 -0.4025 0.7448 1.6736 0.7587 1.6959 0.7620 0.7956 0.7641 1.8156 0.7450 1.6732 0.7963 0.7592 1.6960 0.7617 0.7643 3.6906 1.0022 1.0025 0.9989 0.7448 1.6736 0.7587 1.6959 0.7620 0.7956 0.7641 1.8156 0.7450 1.6732 0.7963 0.7592 1.6960 0.7617 0.7643 3.6906 1.0022 1.0025 0.9989 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.5060 0.2343 0.7584 0.6385 0.2343 0.7552 0.7559 0.1561 0.1561 0.5057 0.7489 0.6392 0.7587 0.7562 0.7546 0.9584 0.9632 0.9448 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006642978 -705.382833335899 -0.91363 1.29007 0.37644 10.30504 -9.34260 0.96244 6.21217 -4.82064 1.39153 1.73331 4.40571 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:-.7891,1.1667,-.5808;2.0075,1.9644,.2247;2.6757,2.1232,-.4517;-3.4907,-.3987,.4828;-2.869,-.8236,1.0833;2.4096,1.2957,.8302;-3.4302,-.9265,-.3211;.1007,.703,-.8343;.883,1.2325,-.4099;-2.0826,1.8019,-.2216;-2.6528,1.0416,.047;-1.9363,2.3025,.5892;2.9799,-.005,1.798;3.1925,-.6772,1.142;2.1754,-.335,2.2122;.138,-.7852,-.5975;-.9136,-1.3495,-1.3058;1.3591,-1.2487,-1.0642;-.0001,-1.0686,.76; 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 553.9283548934 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 2.139e-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 0.007 sec Total time needed 0.015 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:-.7891,1.1667,-.5808;2.0075,1.9644,.2247;2.6757,2.1232,-.4517;-3.4907,-.3987,.4828;-2.869,-.8236,1.0833;2.4096,1.2957,.8302;-3.4302,-.9265,-.3211;.1007,.703,-.8343;.883,1.2325,-.4099;-2.0826,1.8019,-.2216;-2.6528,1.0416,.047;-1.9363,2.3025,.5892;2.9799,-.005,1.798;3.1925,-.6772,1.142;2.1754,-.335,2.2122;.138,-.7852,-.5975;-.9136,-1.3495,-1.3058;1.3591,-1.2487,-1.0642;-.0001,-1.0686,.76; 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 946.1804 GEPOL Surface-area 720.0525 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43645902 553.92835489 -1259.36481391 -2082.22154689 822.85673298 -0.06022165 -1406.55655501 701.12009599 2.00615638 40.999994198537 40.999994198537 81.999988397074 -44.221313709819 -3.736743357634 -47.958057067454 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 -681.5685 -681.5654 -681.5521 -531.1537 -530.6587 -530.6555 -530.6062 -530.6004 -192.1773 -35.6318 -34.3317 -34.2709 -31.4683 -30.8071 -30.6801 -30.3597 -30.1772 -17.6099 -17.3539 -16.3324 -16.3078 -16.1943 -16.1823 -15.9579 -15.2444 -14.9800 -13.5146 -13.1409 -12.9574 -12.7120 -12.6101 -12.4619 -12.3849 -12.0283 -11.8795 -11.4618 -11.2909 -10.5782 -10.4695 -10.3889 -10.3230 3.1350 3.5229 4.6044 5.0063 5.7998 6.1206 6.6831 7.1831 8.0418 8.1683 8.3344 8.8020 10.0922 10.3162 11.3344 13.0856 13.8829 15.0422 21.9597 22.4447 22.6461 23.3011 23.6927 24.6869 25.1530 25.2930 25.8090 26.5105 26.6267 27.2901 27.5647 28.2255 28.6462 29.4050 29.9906 30.3170 30.6895 31.0270 31.1367 31.7004 32.1036 32.3098 32.5907 32.7134 33.4075 33.7239 34.0679 34.1836 34.4135 35.0567 35.3327 35.9872 36.3417 36.5312 36.9410 37.4859 38.0832 38.3719 40.6158 41.8822 45.0475 46.0691 46.3593 46.9292 47.2672 47.6344 47.8532 47.8978 48.0178 48.1141 48.2732 48.2888 48.3728 48.6029 48.6651 48.7891 48.9843 49.1452 49.6296 51.9060 52.2282 52.4445 52.8761 53.6495 56.4590 57.3331 60.1651 64.9544 64.9743 67.2505 67.3537 68.5779 68.6893 69.3549 69.8810 72.4997 72.5134 74.4747 74.5909 76.3902 80.0245 82.6130 87.9936 88.9523 89.0385 270.2236 687.1612 688.1788 693.2643 695.0401 698.5050 890.7012 891.6134 899.5185 -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 0.525552 -0.900471 0.475888 -0.865896 0.474972 0.477934 0.473412 -0.818833 0.525456 -0.900144 0.477264 0.475426 -0.865798 0.474703 0.473748 0.690798 -0.396032 -0.395464 -0.402513 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 0.4744 8.9005 0.5241 8.8659 0.5250 0.5221 0.5266 8.8188 0.4745 8.9001 0.5227 0.5246 8.8658 0.5253 0.5263 4.3092 9.3960 9.3955 9.4025 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 0.5256 -0.9005 0.4759 -0.8659 0.4750 0.4779 0.4734 -0.8188 0.5255 -0.9001 0.4773 0.4754 -0.8658 0.4747 0.4737 0.6908 -0.3960 -0.3955 -0.4025 0.7448 1.6736 0.7587 1.6959 0.7620 0.7956 0.7641 1.8156 0.7450 1.6732 0.7963 0.7592 1.6960 0.7617 0.7643 3.6906 1.0022 1.0025 0.9989 0.7448 1.6736 0.7587 1.6959 0.7620 0.7956 0.7641 1.8156 0.7450 1.6732 0.7963 0.7592 1.6960 0.7617 0.7643 3.6906 1.0022 1.0025 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5060 0.2343 0.7584 0.6385 0.2343 0.7552 0.7559 0.1561 0.1561 0.5057 0.7488 0.6392 0.7587 0.7562 0.7546 0.9584 0.9632 0.9448 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006642978 -705.382818936777 -0.91363 1.29009 0.37646 10.30504 -9.34279 0.96225 6.21217 -4.82059 1.39158 1.73324 4.40555