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:-.8481,1.0033,-.0558;2.065,1.7816,.219;2.8082,1.1813,-.0373;-3.9326,-.0144,-.506;-3.3313,-.767,-.518;2.1176,1.8546,1.1814;-4.1356,.1453,-1.4333;-.0008,.4389,-.2599;.8456,1.0026,-.0527;-2.0646,1.786,.2136;-2.1143,1.8574,1.1726;-2.8077,1.1857,-.0425;3.9324,-.0173,-.5069;3.33,-.7688,-.5181;4.1326,.1429,-1.4343;-.0015,-.9661,.2763;1.1431,-1.5923,-.2022;-.0037,-.9742,1.6637;-1.1447,-1.5922,-.2059; 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 543.4496062001 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 2.134e-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:-.8481,1.0033,-.0558;2.065,1.7816,.219;2.8082,1.1813,-.0373;-3.9326,-.0144,-.506;-3.3313,-.767,-.518;2.1176,1.8546,1.1814;-4.1356,.1453,-1.4333;-.0008,.4389,-.2599;.8456,1.0026,-.0527;-2.0646,1.786,.2136;-2.1143,1.8574,1.1726;-2.8077,1.1857,-.0425;3.9324,-.0173,-.5069;3.33,-.7688,-.5181;4.1326,.1429,-1.4343;-.0015,-.9661,.2763;1.1431,-1.5923,-.2022;-.0037,-.9742,1.6637;-1.1447,-1.5922,-.2059; 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 1347 GEPOL Volume 936.1814 GEPOL Surface-area 695.9458 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43769215 543.44960620 -1248.88729835 -2061.56732420 812.68002585 -0.06154362 -1406.56747834 701.12978619 2.00614423 41.000020770133 41.000020770133 82.000041540266 -44.222788128071 -3.737588036734 -47.960376164804 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 -681.6727 -681.6710 -681.5512 -531.1111 -530.6280 -530.6151 -530.6094 -530.6052 -192.2224 -35.7070 -34.4168 -34.3298 -31.4454 -30.8051 -30.6533 -30.3446 -30.1538 -17.6737 -17.3455 -16.3957 -16.3502 -16.2324 -16.1947 -15.9737 -15.2973 -15.0616 -13.4913 -13.0803 -13.0106 -12.8158 -12.6884 -12.4418 -12.2683 -12.1078 -11.9246 -11.5266 -11.2999 -10.5459 -10.4388 -10.4052 -10.3389 3.2869 3.5682 4.5822 5.0120 5.7480 6.0359 6.9082 7.1949 7.7163 8.3790 8.5683 8.6960 10.1923 10.4142 11.4511 12.9446 13.6841 14.9369 22.1227 22.2651 22.6382 23.6002 23.6685 24.6563 25.0943 25.2220 25.7126 26.0688 26.7532 26.9064 27.4317 28.3904 28.6427 29.4051 29.6081 30.0936 30.6772 31.1699 31.6484 31.7899 32.1752 32.2000 32.3459 32.6146 32.9389 33.3993 33.8019 34.1863 34.2098 35.1334 35.1409 36.1497 36.6606 36.7216 37.3556 37.4245 39.0794 39.7218 40.6660 42.1766 45.0132 46.0948 46.4570 47.3734 47.4377 47.7998 47.8595 47.9829 48.0081 48.1364 48.1395 48.4416 48.4776 48.6850 48.8332 49.0826 49.1250 49.2145 49.7590 51.6487 52.0519 52.5987 52.9628 53.0354 54.4956 56.2450 60.3027 65.1122 65.1225 66.6693 67.1126 68.3360 68.5198 69.3849 70.1374 72.6260 72.7155 74.4192 74.4682 76.7529 80.3509 82.1314 87.8368 89.0146 89.0966 270.3981 687.3089 688.5971 693.3808 695.2748 698.6157 890.5241 890.9446 898.9430 -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 0.526254 -0.899088 0.476936 -0.871231 0.468555 0.476550 0.474664 -0.820728 0.526254 -0.898970 0.476535 0.477009 -0.871204 0.468510 0.474624 0.700463 -0.395705 -0.393647 -0.395782 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 0.4737 8.8991 0.5231 8.8712 0.5314 0.5235 0.5253 8.8207 0.4737 8.8990 0.5235 0.5230 8.8712 0.5315 0.5254 4.2995 9.3957 9.3936 9.3958 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 0.5263 -0.8991 0.4769 -0.8712 0.4686 0.4765 0.4747 -0.8207 0.5263 -0.8990 0.4765 0.4770 -0.8712 0.4685 0.4746 0.7005 -0.3957 -0.3936 -0.3958 0.7434 1.6764 0.7974 1.6861 0.7772 0.7581 0.7593 1.8097 0.7434 1.6768 0.7580 0.7974 1.6861 0.7772 0.7594 3.6686 1.0033 1.0102 1.0032 0.7434 1.6764 0.7974 1.6861 0.7772 0.7581 0.7593 1.8097 0.7434 1.6768 0.7580 0.7974 1.6861 0.7772 0.7594 3.6686 1.0033 1.0102 1.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4997 0.2381 0.6355 0.7575 0.2376 0.1613 0.7448 0.7611 0.1614 0.5002 0.7547 0.7575 0.6354 0.7449 0.7612 0.9393 0.9759 0.9392 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006361049 -705.382369187499 0.00821 -0.00957 -0.00136 11.76816 -10.23597 1.53219 -3.45215 2.65546 -0.79669 1.72694 4.38954 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:-.8469,1.0013,-.0554;2.0654,1.7811,.2244;2.8081,1.182,-.0355;-3.9308,-.0119,-.513;-3.3407,-.7739,-.5259;2.1268,1.8565,1.1841;-4.1309,.1495,-1.441;-.0001,.4372,-.2611;.8461,1.0002,-.0518;-2.065,1.784,.2185;-2.1247,1.8622,1.1777;-2.8086,1.1849,-.0391;3.9293,-.0151,-.5131;3.3389,-.7769,-.5259;4.1277,.1474,-1.4412;-.0011,-.9652,.2794;1.1436,-1.5966,-.1954;-.0036,-.9625,1.6679;-1.1441,-1.5967,-.1998; 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 543.2734201442 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 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.019 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:-.8469,1.0013,-.0554;2.0654,1.7811,.2244;2.8081,1.182,-.0355;-3.9308,-.0119,-.513;-3.3407,-.7739,-.5259;2.1268,1.8565,1.1841;-4.1309,.1495,-1.441;-.0001,.4372,-.2611;.8461,1.0002,-.0518;-2.065,1.784,.2185;-2.1247,1.8622,1.1777;-2.8086,1.1849,-.0391;3.9293,-.0151,-.5131;3.3389,-.7769,-.5259;4.1277,.1474,-1.4412;-.0011,-.9652,.2794;1.1436,-1.5966,-.1954;-.0036,-.9625,1.6679;-1.1441,-1.5967,-.1998; 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 936.4335 GEPOL Surface-area 696.8215 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43767421 543.27342014 -1248.71109436 -2061.26175329 812.55065893 -0.06140040 -1406.55868536 701.12101114 2.00615680 41.000023373496 41.000023373496 82.000046746992 -44.221720520954 -3.737394265258 -47.959114786212 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 -681.6703 -681.6686 -681.5504 -531.1153 -530.6215 -530.6162 -530.6145 -530.6140 -192.2311 -35.6933 -34.4041 -34.3232 -31.4510 -30.8013 -30.6523 -30.3413 -30.1571 -17.6722 -17.3548 -16.3778 -16.3356 -16.2305 -16.1898 -15.9666 -15.2925 -15.0486 -13.5023 -13.0855 -13.0124 -12.8105 -12.6901 -12.4344 -12.2646 -12.1041 -11.9178 -11.5241 -11.3006 -10.5459 -10.4418 -10.4048 -10.3399 3.2877 3.5650 4.5816 5.0072 5.7448 6.0292 6.8983 7.1767 7.7150 8.3803 8.5299 8.7080 10.1725 10.4030 11.4564 12.9212 13.6450 14.9051 22.1137 22.2756 22.6507 23.5931 23.6553 24.6406 25.0996 25.2173 25.6942 26.0708 26.7660 26.9241 27.4391 28.4042 28.6518 29.3857 29.6013 30.1012 30.6762 31.1575 31.6313 31.7846 32.1911 32.2143 32.3588 32.6130 32.9497 33.3976 33.7693 34.1587 34.2187 35.1323 35.1356 36.1408 36.6779 36.7206 37.3444 37.3962 38.9959 39.6282 40.6564 42.1206 45.0204 46.0349 46.4400 47.3614 47.4305 47.7916 47.8606 47.9671 48.0109 48.1254 48.1271 48.4415 48.4870 48.6730 48.8176 49.0531 49.1149 49.1813 49.7475 51.6511 52.0735 52.5669 52.9656 53.0371 54.4912 56.2515 60.3118 65.0835 65.0865 66.6620 67.0446 68.3700 68.5493 69.3579 70.1343 72.5922 72.6881 74.4518 74.4666 76.6891 80.2866 82.1385 87.8035 88.9987 89.0121 270.3571 687.2888 688.5550 693.3584 695.2530 698.5948 890.4783 890.9307 898.9177 -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 0.526593 -0.899212 0.477078 -0.870954 0.468635 0.476301 0.474684 -0.819592 0.526575 -0.899389 0.476429 0.477198 -0.871022 0.468618 0.474667 0.701376 -0.396610 -0.394725 -0.396650 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 0.4734 8.8992 0.5229 8.8710 0.5314 0.5237 0.5253 8.8196 0.4734 8.8994 0.5236 0.5228 8.8710 0.5314 0.5253 4.2986 9.3966 9.3947 9.3966 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 0.5266 -0.8992 0.4771 -0.8710 0.4686 0.4763 0.4747 -0.8196 0.5266 -0.8994 0.4764 0.4772 -0.8710 0.4686 0.4747 0.7014 -0.3966 -0.3947 -0.3966 0.7432 1.6762 0.7971 1.6864 0.7768 0.7583 0.7593 1.8117 0.7432 1.6761 0.7582 0.7970 1.6863 0.7768 0.7593 3.6679 1.0023 1.0086 1.0022 0.7432 1.6762 0.7971 1.6864 0.7768 0.7583 0.7593 1.8117 0.7432 1.6761 0.7582 0.7970 1.6863 0.7768 0.7593 3.6679 1.0023 1.0086 1.0022 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5003 0.2372 0.6356 0.7578 0.2370 0.1610 0.7454 0.7611 0.1611 0.5005 0.7559 0.7576 0.6354 0.7454 0.7611 0.9389 0.9742 0.9389 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006352993 -705.382463894652 0.00497 -0.00666 -0.00169 11.75813 -10.23008 1.52804 -3.49567 2.68061 -0.81506 1.73183 4.40197 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:-.8458,.9966,-.0469;2.0674,1.7781,.2307;2.8074,1.1778,-.034;-3.931,-.0069,-.5289;-3.3546,-.7798,-.542;2.1406,1.858,1.188;-4.1226,.1593,-1.4582;.0001,.4344,-.2577;.8455,.9965,-.0451;-2.0667,1.7807,.2245;-2.1408,1.8654,1.1829;-2.8081,1.181,-.0382;3.9288,-.0109,-.5286;3.3516,-.7834,-.5415;4.1183,.1566,-1.4583;-.0002,-.9637,.2904;1.1449,-1.6011,-.1797;-.0027,-.9489,1.6805;-1.1426,-1.6024,-.1841; 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 542.9290151234 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 2.151e-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:-.8458,.9966,-.0469;2.0674,1.7781,.2307;2.8074,1.1778,-.034;-3.931,-.0069,-.5289;-3.3546,-.7798,-.542;2.1406,1.858,1.188;-4.1226,.1593,-1.4582;.0001,.4344,-.2577;.8455,.9965,-.0451;-2.0667,1.7807,.2245;-2.1408,1.8654,1.1829;-2.8081,1.181,-.0382;3.9288,-.0109,-.5286;3.3516,-.7834,-.5415;4.1183,.1566,-1.4583;-.0002,-.9637,.2904;1.1449,-1.6011,-.1797;-.0027,-.9489,1.6805;-1.1426,-1.6024,-.1841; 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 1346 GEPOL Volume 936.8076 GEPOL Surface-area 698.1994 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43753229 542.92901512 -1248.36654741 -2060.61709871 812.25055130 -0.06145426 -1406.55029222 701.11275993 2.00616844 41.000024723880 41.000024723880 82.000049447759 -44.220702494202 -3.737168468692 -47.957870962895 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 -681.6643 -681.6626 -681.5470 -531.1349 -530.6209 -530.6206 -530.6185 -530.6096 -192.2382 -35.6761 -34.3869 -34.3122 -31.4670 -30.7969 -30.6541 -30.3381 -30.1611 -17.6700 -17.3718 -16.3597 -16.3192 -16.2255 -16.1823 -15.9597 -15.2844 -15.0312 -13.5113 -13.0893 -13.0127 -12.8026 -12.6917 -12.4260 -12.2622 -12.0991 -11.9094 -11.5183 -11.3088 -10.5488 -10.4430 -10.4066 -10.3439 3.2876 3.5588 4.5788 4.9993 5.7429 6.0192 6.8934 7.1498 7.7106 8.3791 8.4859 8.7244 10.1533 10.3914 11.4614 12.8961 13.5955 14.8729 22.1089 22.2888 22.6633 23.5812 23.6404 24.6176 25.1067 25.2183 25.6758 26.0796 26.7828 26.9409 27.4478 28.4211 28.6650 29.3599 29.5869 30.1080 30.6751 31.1540 31.6196 31.7693 32.1821 32.2387 32.3712 32.6097 32.9588 33.3951 33.7320 34.1333 34.2415 35.1313 35.1382 36.1449 36.6873 36.7345 37.3282 37.3771 38.8869 39.4769 40.6542 42.0362 45.0060 45.9868 46.4164 47.3391 47.4279 47.7780 47.8613 47.9421 48.0191 48.1201 48.1215 48.4383 48.4783 48.6629 48.8003 49.0268 49.1010 49.1496 49.7395 51.6477 52.0991 52.5213 52.9752 53.0401 54.5022 56.2561 60.3375 65.0502 65.0525 66.6510 66.9689 68.4093 68.6085 69.3346 70.1359 72.5552 72.6563 74.4665 74.4769 76.6093 80.1919 82.1524 87.7504 88.9292 88.9895 270.3106 687.2600 688.5046 693.3532 695.2538 698.5821 890.4318 890.9186 898.8832 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 0.527057 -0.899590 0.477187 -0.870443 0.468728 0.476154 0.474736 -0.817917 0.526995 -0.899819 0.476264 0.477299 -0.870598 0.468705 0.474712 0.701966 -0.397648 -0.396140 -0.397649 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 0.4729 8.8996 0.5228 8.8704 0.5313 0.5238 0.5253 8.8179 0.4730 8.8998 0.5237 0.5227 8.8706 0.5313 0.5253 4.2980 9.3976 9.3961 9.3976 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 0.5271 -0.8996 0.4772 -0.8704 0.4687 0.4762 0.4747 -0.8179 0.5270 -0.8998 0.4763 0.4773 -0.8706 0.4687 0.4747 0.7020 -0.3976 -0.3961 -0.3976 0.7427 1.6757 0.7969 1.6869 0.7761 0.7584 0.7591 1.8145 0.7428 1.6754 0.7584 0.7967 1.6867 0.7763 0.7592 3.6677 1.0010 1.0067 1.0009 0.7427 1.6757 0.7969 1.6869 0.7761 0.7584 0.7591 1.8145 0.7428 1.6754 0.7584 0.7967 1.6867 0.7763 0.7592 3.6677 1.0010 1.0067 1.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5008 0.2363 0.6355 0.7580 0.2361 0.1608 0.7464 0.7610 0.1609 0.5011 0.7578 0.7579 0.6353 0.7462 0.7610 0.9387 0.9721 0.9390 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006340630 -705.382480800278 -0.00578 -0.00059 -0.00637 11.74655 -10.22092 1.52563 -3.60654 2.76278 -0.84376 1.74342 4.43142 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:-.8458,.9966,-.0469;2.0674,1.7781,.2307;2.8074,1.1778,-.034;-3.931,-.0069,-.5289;-3.3546,-.7798,-.542;2.1406,1.858,1.188;-4.1226,.1593,-1.4582;.0001,.4344,-.2577;.8455,.9965,-.0451;-2.0667,1.7807,.2245;-2.1408,1.8654,1.1829;-2.8081,1.181,-.0382;3.9288,-.0109,-.5286;3.3516,-.7834,-.5415;4.1183,.1566,-1.4583;-.0002,-.9637,.2904;1.1449,-1.6011,-.1797;-.0027,-.9489,1.6805;-1.1426,-1.6024,-.1841; 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 542.9290151234 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 2.151e-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:-.8458,.9966,-.0469;2.0674,1.7781,.2307;2.8074,1.1778,-.034;-3.931,-.0069,-.5289;-3.3546,-.7798,-.542;2.1406,1.858,1.188;-4.1226,.1593,-1.4582;.0001,.4344,-.2577;.8455,.9965,-.0451;-2.0667,1.7807,.2245;-2.1408,1.8654,1.1829;-2.8081,1.181,-.0382;3.9288,-.0109,-.5286;3.3516,-.7834,-.5415;4.1183,.1566,-1.4583;-.0002,-.9637,.2904;1.1449,-1.6011,-.1797;-.0027,-.9489,1.6805;-1.1426,-1.6024,-.1841; 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 1346 GEPOL Volume 936.8076 GEPOL Surface-area 698.1994 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43749844 542.92901512 -1248.36651357 -2060.61553638 812.24902282 -0.06145357 -1406.54798846 701.11049001 2.00617165 41.000024724690 41.000024724690 82.000049449379 -44.220641777551 -3.737166633902 -47.957808411453 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 -681.6559 -681.6536 -681.5425 -531.1470 -530.6186 -530.6176 -530.6154 -530.6116 -192.2387 -35.6737 -34.3837 -34.3101 -31.4701 -30.7964 -30.6538 -30.3375 -30.1615 -17.6706 -17.3742 -16.3597 -16.3189 -16.2248 -16.1815 -15.9590 -15.2829 -15.0290 -13.5105 -13.0886 -13.0115 -12.8003 -12.6901 -12.4249 -12.2614 -12.0981 -11.9072 -11.5155 -11.3103 -10.5497 -10.4426 -10.4058 -10.3440 3.2878 3.5591 4.5789 4.9994 5.7433 6.0197 6.8936 7.1497 7.7109 8.3792 8.4862 8.7244 10.1522 10.3910 11.4602 12.8964 13.5958 14.8736 22.1085 22.2888 22.6630 23.5816 23.6402 24.6177 25.1070 25.2186 25.6754 26.0797 26.7831 26.9413 27.4481 28.4214 28.6649 29.3596 29.5879 30.1085 30.6756 31.1541 31.6200 31.7701 32.1826 32.2391 32.3714 32.6101 32.9599 33.3955 33.7324 34.1336 34.2433 35.1325 35.1397 36.1456 36.6874 36.7354 37.3295 37.3779 38.8877 39.4781 40.6542 42.0355 45.0064 45.9877 46.4171 47.3392 47.4274 47.7787 47.8616 47.9410 48.0195 48.1198 48.1214 48.4389 48.4776 48.6628 48.8007 49.0277 49.1016 49.1507 49.7394 51.6490 52.0995 52.5195 52.9756 53.0410 54.5024 56.2561 60.3360 65.0506 65.0534 66.6514 66.9692 68.4094 68.6084 69.3345 70.1355 72.5559 72.6570 74.4677 74.4758 76.6075 80.1901 82.1511 87.7513 88.9301 88.9907 270.3102 687.2610 688.5068 693.3524 695.2545 698.5743 890.4370 890.9261 898.8892 -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 0.527088 -0.899678 0.477216 -0.870418 0.468711 0.476196 0.474724 -0.818098 0.527050 -0.899709 0.476219 0.477270 -0.870531 0.468674 0.474684 0.701853 -0.397579 -0.396103 -0.397568 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 0.4729 8.8997 0.5228 8.8704 0.5313 0.5238 0.5253 8.8181 0.4729 8.8997 0.5238 0.5227 8.8705 0.5313 0.5253 4.2981 9.3976 9.3961 9.3976 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 0.5271 -0.8997 0.4772 -0.8704 0.4687 0.4762 0.4747 -0.8181 0.5271 -0.8997 0.4762 0.4773 -0.8705 0.4687 0.4747 0.7019 -0.3976 -0.3961 -0.3976 0.7427 1.6756 0.7969 1.6869 0.7761 0.7584 0.7592 1.8142 0.7427 1.6756 0.7584 0.7968 1.6868 0.7763 0.7592 3.6679 1.0011 1.0068 1.0010 0.7427 1.6756 0.7969 1.6869 0.7761 0.7584 0.7592 1.8142 0.7427 1.6756 0.7584 0.7968 1.6868 0.7763 0.7592 3.6679 1.0011 1.0068 1.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5008 0.2363 0.6355 0.7579 0.2361 0.1608 0.7464 0.7610 0.1609 0.5010 0.7577 0.7579 0.6353 0.7462 0.7611 0.9388 0.9721 0.9391 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006340630 -705.382446954196 -0.00578 -0.00054 -0.00632 11.74655 -10.22102 1.52553 -3.60654 2.76291 -0.84363 1.74328 4.43105