Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1799,-.2934,-.7275;-.8937,.3462,.2734;.7584,.6399,-1.2848;.5419,-1.3718,-.2088;-1.1125,-.7196,-1.7709;-2.3309,-1.2869,-1.4865;1.9886,1.2539,-.3894;3.9039,-.9183,1.3803;2.9977,3.775,2.0469;-4.4509,-.9704,1.3257;2.7521,1.5092,.1842;2.5179,2.368,.7115;-3.2895,-1.7304,-1.2827;-3.9653,-1.2005,-1.7326;2.9129,.7173,.8348;-3.4731,-1.6636,-.263;2.2377,3.6086,1.4773;2.2232,4.3544,.8645;3.1088,-.4705,1.6901;2.3846,-1.0675,1.4634;-3.7034,-1.5646,1.1895;-2.9464,-1.0978,1.5633;-.6934,-1.2394,-2.4669; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 647.5237968533 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 1.980e-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 0.009 sec Total time needed 0.016 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1799,-.2934,-.7275;-.8937,.3462,.2734;.7584,.6399,-1.2848;.5419,-1.3718,-.2088;-1.1125,-.7196,-1.7709;-2.3309,-1.2869,-1.4865;1.9886,1.2539,-.3894;3.9039,-.9183,1.3803;2.9977,3.775,2.0469;-4.4509,-.9704,1.3257;2.7521,1.5092,.1842;2.5179,2.368,.7115;-3.2895,-1.7304,-1.2827;-3.9653,-1.2005,-1.7326;2.9129,.7173,.8348;-3.4731,-1.6636,-.263;2.2377,3.6086,1.4773;2.2232,4.3544,.8645;3.1088,-.4705,1.6901;2.3846,-1.0675,1.4634;-3.7034,-1.5646,1.1895;-2.9464,-1.0978,1.5633;-.6934,-1.2394,-2.4669; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1626 GEPOL Volume 1052.7444 GEPOL Surface-area 802.8174 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16189744 647.52379685 -1429.68569430 -2361.40746052 931.72176623 -0.14639987 -1559.39623777 777.23434032 2.00633986 46.000005568456 46.000005568456 92.000011136912 -49.263685764895 -4.186903674827 -53.450589439723 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9999 -681.6407 -681.6150 -532.0408 -531.9825 -531.2073 -531.2048 -531.1722 -530.6895 -192.2202 -35.7302 -34.4999 -34.3523 -32.4259 -32.4129 -31.1699 -31.1019 -30.9691 -30.4179 -18.0533 -17.6888 -17.6012 -17.5463 -17.2764 -16.7229 -16.6996 -16.6603 -16.1207 -15.3473 -15.1725 -13.9638 -13.7353 -13.1831 -13.0613 -12.9657 -12.9135 -12.7676 -12.4034 -12.2494 -12.0533 -11.6381 -11.3941 -11.1981 -10.9954 -10.8853 -10.5564 3.0287 3.2576 3.8065 4.2642 4.7954 5.5580 5.6624 5.8741 5.9926 7.4413 7.7983 7.9719 8.4478 9.2923 9.7322 9.9569 10.2704 12.2788 12.6327 13.3125 14.8177 20.4856 21.6969 22.0503 22.4882 22.7012 23.2105 23.4477 24.2239 24.6130 24.7783 25.1409 25.5750 25.8593 26.0352 26.2806 26.3971 27.3639 27.5793 28.5508 28.6880 29.5552 30.0124 30.3089 30.8706 31.0345 31.4641 31.6916 31.8880 32.0033 32.2820 32.5307 32.6821 32.9692 33.4991 33.7938 34.1398 34.7211 35.2408 35.5638 35.9745 36.2079 36.8762 37.4496 37.6599 38.8909 39.8417 41.0140 42.7390 44.8563 45.6035 46.0558 46.3242 46.4108 46.6014 46.7818 47.2013 47.3608 47.5088 47.6032 47.6350 47.7200 48.1244 48.2454 48.5219 48.5350 48.7452 48.8045 49.1102 49.5501 50.1403 50.3854 51.3797 51.7172 52.1393 52.8490 53.2595 56.1098 61.9492 64.6322 64.7210 64.9256 65.5125 66.5166 66.8104 68.3600 70.1213 71.9542 72.0787 72.1906 72.9826 73.3078 76.5304 77.7660 78.4975 80.3092 82.6071 86.9338 88.6433 88.9006 270.3413 687.5630 687.9968 691.1079 694.0117 697.1706 697.5511 889.8683 890.4730 898.4314 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.719770 -0.393464 -0.426941 -0.402697 -0.771886 0.546002 0.524651 0.491358 0.490583 0.491604 -0.886662 0.521120 -0.859479 0.515926 0.519857 0.520890 -0.853487 0.490923 -0.856484 0.487026 -0.854299 0.490145 0.495544 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2802 9.3935 9.4269 9.4027 8.7719 0.4540 0.4753 0.5086 0.5094 0.5084 8.8867 0.4789 8.8595 0.4841 0.4801 0.4791 8.8535 0.5091 8.8565 0.5130 8.8543 0.5099 0.5045 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7198 -0.3935 -0.4269 -0.4027 -0.7719 0.5460 0.5247 0.4914 0.4906 0.4916 -0.8867 0.5211 -0.8595 0.5159 0.5199 0.5209 -0.8535 0.4909 -0.8565 0.4870 -0.8543 0.4901 0.4955 3.6304 1.0060 0.9798 1.0015 1.8765 0.7142 0.7496 0.7440 0.7443 0.7438 1.7139 0.7534 1.7465 0.7237 0.7527 0.7506 1.7338 0.7442 1.7305 0.7568 1.7329 0.7487 0.7366 3.6304 1.0060 0.9798 1.0015 1.8765 0.7142 0.7496 0.7440 0.7443 0.7438 1.7139 0.7534 1.7465 0.7237 0.7527 0.7506 1.7338 0.7442 1.7305 0.7568 1.7329 0.7487 0.7366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9631 0.7999 0.9441 0.8584 0.1393 0.2510 0.7262 0.4569 0.6040 0.7444 0.7448 0.7439 0.5234 0.5220 0.2291 0.7212 0.5198 0.2313 0.2300 0.7445 0.7332 0.7393 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007306741 -782.100572408566 0.42805 -0.54119 -0.11314 3.29378 -1.88039 1.41339 5.48256 -4.88288 0.59968 1.53951 3.91312 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1804,-.2917,-.7286;-.8937,.3465,.2737;.7575,.6396,-1.285;.5399,-1.3705,-.2106;-1.1126,-.7143,-1.7723;-2.3299,-1.2856,-1.4866;1.9892,1.2535,-.3884;3.9008,-.9269,1.3891;2.9884,3.7799,2.0482;-4.4487,-.9737,1.3351;2.7566,1.5089,.1801;2.5211,2.3635,.7144;-3.2871,-1.7287,-1.2807;-3.9626,-1.204,-1.7367;2.923,.7149,.827;-3.4735,-1.6531,-.262;2.2326,3.6047,1.4744;2.217,4.3473,.8584;3.1065,-.4692,1.6906;2.3802,-1.0648,1.4667;-3.7012,-1.5669,1.1915;-2.9428,-1.0995,1.5627;-.6915,-1.2322,-2.4695; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 647.7020281275 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 1.977e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.022 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1804,-.2917,-.7286;-.8937,.3465,.2737;.7575,.6396,-1.285;.5399,-1.3705,-.2106;-1.1126,-.7143,-1.7723;-2.3299,-1.2856,-1.4866;1.9892,1.2535,-.3884;3.9008,-.9269,1.3891;2.9884,3.7799,2.0482;-4.4487,-.9737,1.3351;2.7566,1.5089,.1801;2.5211,2.3635,.7144;-3.2871,-1.7287,-1.2807;-3.9626,-1.204,-1.7367;2.923,.7149,.827;-3.4735,-1.6531,-.262;2.2326,3.6047,1.4744;2.217,4.3473,.8584;3.1065,-.4692,1.6906;2.3802,-1.0648,1.4667;-3.7012,-1.5669,1.1915;-2.9428,-1.0995,1.5627;-.6915,-1.2322,-2.4695; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1629 GEPOL Volume 1052.9891 GEPOL Surface-area 803.0764 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16204872 647.70202813 -1429.86407685 -2361.77570641 931.91162956 -0.14647053 -1559.39791087 777.23586214 2.00633808 46.000004629487 46.000004629487 92.000009258974 -49.263579905420 -4.186954639040 -53.450534544460 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0006 -681.6319 -681.6177 -532.0410 -531.9934 -531.2110 -531.2004 -531.1747 -530.6861 -192.2056 -35.7363 -34.5032 -34.3509 -32.4305 -32.4159 -31.1630 -31.0993 -30.9647 -30.4143 -18.0523 -17.6847 -17.6048 -17.5482 -17.2732 -16.7053 -16.6889 -16.6556 -16.1223 -15.3516 -15.1739 -13.9692 -13.7378 -13.1815 -13.0617 -12.9653 -12.9164 -12.7678 -12.4071 -12.2516 -12.0487 -11.6348 -11.3929 -11.1947 -11.0004 -10.8843 -10.5521 3.0279 3.2555 3.8034 4.2605 4.7934 5.5511 5.6580 5.8697 5.9896 7.4482 7.8079 7.9777 8.4453 9.2964 9.7400 9.9595 10.2767 12.2976 12.6683 13.3175 14.8429 20.4866 21.6811 22.0857 22.4902 22.6900 23.2156 23.4488 24.2354 24.6045 24.7698 25.1382 25.5791 25.8528 26.0347 26.2891 26.3964 27.3795 27.5681 28.5464 28.6933 29.5489 30.0162 30.2956 30.8724 31.0484 31.4601 31.6845 31.8794 32.0068 32.2701 32.5309 32.6853 32.9660 33.4964 33.7887 34.1315 34.7228 35.2336 35.5670 35.9767 36.2066 36.8803 37.4610 37.6612 38.8877 39.8409 41.0316 42.7384 44.8732 45.6371 46.0614 46.3186 46.4084 46.6122 46.7835 47.2023 47.3571 47.4995 47.6102 47.6387 47.7223 48.1269 48.2625 48.5430 48.5564 48.7704 48.8287 49.1183 49.5460 50.1236 50.4046 51.3906 51.7153 52.1520 52.8599 53.2774 56.1254 61.9999 64.6265 64.7174 64.9290 65.5445 66.5559 66.8561 68.4061 70.1505 71.9383 72.0271 72.1603 72.9611 73.2943 76.4916 77.7671 78.4893 80.3136 82.6469 86.9921 88.6841 88.9150 270.3912 687.5613 687.9943 691.1139 694.0384 697.1709 697.5586 889.9069 890.4902 898.4574 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.717628 -0.393819 -0.425843 -0.402283 -0.771335 0.545980 0.524728 0.491407 0.490698 0.491625 -0.886562 0.521162 -0.859375 0.515938 0.519694 0.520879 -0.853412 0.490869 -0.856384 0.486937 -0.854105 0.490097 0.495477 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2824 9.3938 9.4258 9.4023 8.7713 0.4540 0.4753 0.5086 0.5093 0.5084 8.8866 0.4788 8.8594 0.4841 0.4803 0.4791 8.8534 0.5091 8.8564 0.5131 8.8541 0.5099 0.5045 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7176 -0.3938 -0.4258 -0.4023 -0.7713 0.5460 0.5247 0.4914 0.4907 0.4916 -0.8866 0.5212 -0.8594 0.5159 0.5197 0.5209 -0.8534 0.4909 -0.8564 0.4869 -0.8541 0.4901 0.4955 3.6332 1.0054 0.9811 1.0019 1.8772 0.7143 0.7495 0.7439 0.7443 0.7438 1.7142 0.7532 1.7464 0.7236 0.7530 0.7505 1.7338 0.7442 1.7307 0.7568 1.7332 0.7488 0.7367 3.6332 1.0054 0.9811 1.0019 1.8772 0.7143 0.7495 0.7439 0.7443 0.7438 1.7142 0.7532 1.7464 0.7236 0.7530 0.7505 1.7338 0.7442 1.7307 0.7568 1.7332 0.7488 0.7367 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9625 0.8017 0.9447 0.8594 0.1390 0.2509 0.7263 0.4574 0.6042 0.7444 0.7447 0.7440 0.5233 0.5223 0.2291 0.7212 0.5194 0.2313 0.2303 0.7446 0.7334 0.7394 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007307146 -782.100677318550 0.43481 -0.54429 -0.10948 3.28349 -1.87472 1.40877 5.49589 -4.88315 0.61274 1.54015 3.91475 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1799,-.2873,-.7302;-.8921,.3492,.2747;.7576,.6409,-1.2852;.5373,-1.3674,-.2133;-1.1128,-.7044,-1.7739;-2.3299,-1.2795,-1.4855;2,1.2515,-.3951;3.8968,-.9355,1.3976;2.9735,3.7821,2.0485;-4.4436,-.9743,1.3439;2.766,1.5043,.1761;2.528,2.3611,.7072;-3.2838,-1.7263,-1.2796;-3.9612,-1.2034,-1.734;2.9194,.712,.8283;-3.4705,-1.6577,-.2602;2.2233,3.5953,1.4697;2.2035,4.3362,.8521;3.1041,-.4695,1.695;2.3758,-1.0639,1.4741;-3.6967,-1.5677,1.1938;-2.9365,-1.0989,1.561;-.6896,-1.2192,-2.4731; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 647.9729040213 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 1.974e-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 0.011 sec Total time needed 0.018 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1799,-.2873,-.7302;-.8921,.3492,.2747;.7576,.6409,-1.2852;.5373,-1.3674,-.2133;-1.1128,-.7044,-1.7739;-2.3299,-1.2795,-1.4855;2,1.2515,-.3951;3.8968,-.9355,1.3976;2.9735,3.7821,2.0485;-4.4436,-.9743,1.3439;2.766,1.5043,.1761;2.528,2.3611,.7072;-3.2838,-1.7263,-1.2796;-3.9612,-1.2034,-1.734;2.9194,.712,.8283;-3.4705,-1.6577,-.2602;2.2233,3.5953,1.4697;2.2035,4.3362,.8521;3.1041,-.4695,1.695;2.3758,-1.0639,1.4741;-3.6967,-1.5677,1.1938;-2.9365,-1.0989,1.561;-.6896,-1.2192,-2.4731; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1632 GEPOL Volume 1053.1074 GEPOL Surface-area 803.3122 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16213773 647.97290402 -1430.13504175 -2362.32878242 932.19374067 -0.14650083 -1559.40029167 777.23815394 2.00633523 46.000005727437 46.000005727437 92.000011454874 -49.263664539119 -4.186997519902 -53.450662059021 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0007 -681.6171 -681.6088 -532.0478 -531.9964 -531.2152 -531.2049 -531.1799 -530.6764 -192.1834 -35.7408 -34.5058 -34.3424 -32.4368 -32.4196 -31.1604 -31.0951 -30.9632 -30.4074 -18.0479 -17.6790 -17.6138 -17.5520 -17.2665 -16.6886 -16.6753 -16.6499 -16.1216 -15.3556 -15.1724 -13.9762 -13.7424 -13.1852 -13.0668 -12.9665 -12.9156 -12.7628 -12.4120 -12.2511 -12.0395 -11.6267 -11.3921 -11.1952 -10.9982 -10.8861 -10.5435 3.0247 3.2512 3.7990 4.2589 4.7917 5.5454 5.6522 5.8632 5.9846 7.4520 7.8182 7.9829 8.4605 9.2918 9.7285 9.9532 10.2911 12.3160 12.7133 13.3284 14.8720 20.4726 21.6725 22.0898 22.4906 22.6778 23.2132 23.4597 24.2301 24.6033 24.7758 25.1410 25.5833 25.8527 26.0351 26.2981 26.3774 27.3835 27.5729 28.5454 28.7070 29.5509 30.0131 30.2885 30.8690 31.0392 31.4537 31.6719 31.8725 32.0151 32.2614 32.5377 32.6867 32.9683 33.4949 33.7942 34.1302 34.7292 35.2234 35.5716 35.9990 36.2231 36.8734 37.4818 37.6633 38.8618 39.8255 41.0470 42.7172 44.9006 45.6809 46.0681 46.3206 46.4095 46.6284 46.7857 47.1980 47.3495 47.4983 47.6190 47.6461 47.7211 48.1298 48.2772 48.5514 48.5853 48.7723 48.8694 49.1215 49.5343 50.1030 50.4085 51.3959 51.7197 52.1548 52.8764 53.2928 56.1603 62.0691 64.6197 64.6968 64.9285 65.5905 66.6010 66.9184 68.4141 70.1760 71.9191 72.0043 72.1299 72.9063 73.2685 76.4819 77.7648 78.4841 80.3115 82.6956 87.0511 88.7363 88.9368 270.4666 687.5489 687.9940 691.1256 694.0286 697.1765 697.5572 889.9637 890.5100 898.4905 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.714820 -0.394614 -0.424135 -0.401843 -0.770765 0.546081 0.524357 0.491461 0.490834 0.491658 -0.886000 0.521084 -0.859258 0.516101 0.519775 0.521024 -0.853238 0.490879 -0.856398 0.486956 -0.854122 0.490058 0.495284 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2852 9.3946 9.4241 9.4018 8.7708 0.4539 0.4756 0.5085 0.5092 0.5083 8.8860 0.4789 8.8593 0.4839 0.4802 0.4790 8.8532 0.5091 8.8564 0.5130 8.8541 0.5099 0.5047 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7148 -0.3946 -0.4241 -0.4018 -0.7708 0.5461 0.5244 0.4915 0.4908 0.4917 -0.8860 0.5211 -0.8593 0.5161 0.5198 0.5210 -0.8532 0.4909 -0.8564 0.4870 -0.8541 0.4901 0.4953 3.6371 1.0041 0.9831 1.0023 1.8777 0.7145 0.7498 0.7439 0.7442 0.7438 1.7152 0.7532 1.7466 0.7235 0.7528 0.7505 1.7342 0.7441 1.7306 0.7566 1.7333 0.7488 0.7369 3.6371 1.0041 0.9831 1.0023 1.8777 0.7145 0.7498 0.7439 0.7442 0.7438 1.7152 0.7532 1.7466 0.7235 0.7528 0.7505 1.7342 0.7441 1.7306 0.7566 1.7333 0.7488 0.7369 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9613 0.8049 0.9455 0.8606 0.1382 0.2503 0.7265 0.4579 0.6054 0.7444 0.7447 0.7440 0.5230 0.5225 0.2296 0.7211 0.5192 0.2310 0.2304 0.7445 0.7335 0.7393 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007309027 -782.100721785048 0.42723 -0.54531 -0.11809 3.25869 -1.85036 1.40833 5.50940 -4.88655 0.62285 1.54443 3.92564 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1791,-.2825,-.7323;-.8899,.3533,.2751;.7591,.644,-1.286;.5361,-1.3647,-.2168;-1.1138,-.6964,-1.7756;-2.3293,-1.2784,-1.4852;2.0088,1.2486,-.3981;3.8906,-.9405,1.407;2.9611,3.7806,2.0457;-4.4381,-.9758,1.3496;2.7739,1.5017,.1736;2.5302,2.3562,.7069;-3.2819,-1.7249,-1.2775;-3.96,-1.2035,-1.7326;2.9271,.7088,.8254;-3.4681,-1.657,-.2579;2.2136,3.5879,1.4657;2.192,4.327,.8457;3.0994,-.4695,1.6993;2.3698,-1.0622,1.4779;-3.6915,-1.5683,1.1961;-2.931,-1.0992,1.5622;-.6902,-1.208,-2.4765; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 648.1508866724 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 1.975e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.029 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1791,-.2825,-.7323;-.8899,.3533,.2751;.7591,.644,-1.286;.5361,-1.3647,-.2168;-1.1138,-.6964,-1.7756;-2.3293,-1.2784,-1.4852;2.0088,1.2486,-.3981;3.8906,-.9405,1.407;2.9611,3.7806,2.0457;-4.4381,-.9758,1.3496;2.7739,1.5017,.1736;2.5302,2.3562,.7069;-3.2819,-1.7249,-1.2775;-3.96,-1.2035,-1.7326;2.9271,.7088,.8254;-3.4681,-1.657,-.2579;2.2136,3.5879,1.4657;2.192,4.327,.8457;3.0994,-.4695,1.6993;2.3698,-1.0622,1.4779;-3.6915,-1.5683,1.1961;-2.931,-1.0992,1.5622;-.6902,-1.208,-2.4765; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1635 GEPOL Volume 1053.3797 GEPOL Surface-area 803.6160 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16214791 648.15088667 -1430.31303458 -2362.68571280 932.37267822 -0.14659381 -1559.40374661 777.24159871 2.00633078 46.000005547712 46.000005547712 92.000011095425 -49.263947585554 -4.187010020083 -53.450957605637 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0047 -681.6055 -681.6025 -532.0545 -531.9968 -531.2207 -531.2102 -531.1876 -530.6700 -192.1757 -35.7395 -34.5055 -34.3338 -32.4415 -32.4225 -31.1668 -31.1000 -30.9686 -30.4047 -18.0433 -17.6735 -17.6211 -17.5546 -17.2624 -16.6892 -16.6761 -16.6526 -16.1198 -15.3548 -15.1688 -13.9816 -13.7459 -13.1876 -13.0720 -12.9672 -12.9156 -12.7601 -12.4167 -12.2506 -12.0327 -11.6218 -11.3907 -11.1975 -11.0021 -10.8899 -10.5401 3.0238 3.2502 3.7988 4.2588 4.7918 5.5468 5.6512 5.8642 5.9828 7.4495 7.8221 7.9858 8.4621 9.2934 9.7321 9.9451 10.2934 12.3234 12.7265 13.3238 14.8762 20.4710 21.6658 22.0958 22.4849 22.6743 23.2129 23.4653 24.2401 24.5965 24.7688 25.1412 25.5899 25.8548 26.0380 26.3021 26.3681 27.3905 27.5681 28.5478 28.7203 29.5570 30.0170 30.2888 30.8725 31.0462 31.4531 31.6707 31.8695 32.0219 32.2555 32.5390 32.6963 32.9713 33.4961 33.7957 34.1252 34.7365 35.2186 35.5713 35.9970 36.2238 36.8696 37.4902 37.6655 38.8550 39.8285 41.0458 42.7188 44.9041 45.6967 46.0680 46.3120 46.4046 46.6344 46.7821 47.1930 47.3405 47.4882 47.6183 47.6436 47.7162 48.1289 48.2784 48.5528 48.5962 48.7671 48.8801 49.1211 49.5252 50.0831 50.4179 51.3978 51.7143 52.1521 52.8764 53.2945 56.1664 62.0838 64.6197 64.7005 64.9348 65.6153 66.6025 66.9493 68.4102 70.1741 71.9147 71.9965 72.1283 72.8879 73.2596 76.4820 77.7833 78.4795 80.2919 82.7127 87.0675 88.7478 88.9374 270.4799 687.5489 687.9914 691.1313 694.0291 697.1696 697.5498 889.9840 890.5096 898.4971 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.714516 -0.395171 -0.423547 -0.401981 -0.770861 0.546062 0.524236 0.491422 0.490878 0.491674 -0.885874 0.521145 -0.859077 0.516213 0.519754 0.521148 -0.853154 0.490966 -0.856411 0.486986 -0.854120 0.490071 0.495125 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2855 9.3952 9.4235 9.4020 8.7709 0.4539 0.4758 0.5086 0.5091 0.5083 8.8859 0.4789 8.8591 0.4838 0.4802 0.4789 8.8532 0.5090 8.8564 0.5130 8.8541 0.5099 0.5049 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7145 -0.3952 -0.4235 -0.4020 -0.7709 0.5461 0.5242 0.4914 0.4909 0.4917 -0.8859 0.5211 -0.8591 0.5162 0.5198 0.5211 -0.8532 0.4910 -0.8564 0.4870 -0.8541 0.4901 0.4951 3.6376 1.0033 0.9839 1.0021 1.8777 0.7146 0.7499 0.7439 0.7441 0.7437 1.7155 0.7530 1.7468 0.7234 0.7528 0.7503 1.7344 0.7440 1.7306 0.7565 1.7333 0.7488 0.7370 3.6376 1.0033 0.9839 1.0021 1.8777 0.7146 0.7499 0.7439 0.7441 0.7437 1.7155 0.7530 1.7468 0.7234 0.7528 0.7503 1.7344 0.7440 1.7306 0.7565 1.7333 0.7488 0.7370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9606 0.8061 0.9454 0.8609 0.1378 0.2499 0.7267 0.4586 0.6059 0.7444 0.7446 0.7440 0.5226 0.5226 0.2298 0.7210 0.5190 0.2309 0.2305 0.7445 0.7336 0.7393 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007311301 -782.100736242611 0.41930 -0.53978 -0.12049 3.22276 -1.82544 1.39732 5.52353 -4.89498 0.62854 1.53691 3.90651 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1791,-.2825,-.7323;-.8899,.3533,.2751;.7591,.644,-1.286;.5361,-1.3647,-.2168;-1.1138,-.6964,-1.7756;-2.3293,-1.2784,-1.4852;2.0088,1.2486,-.3981;3.8906,-.9405,1.407;2.9611,3.7806,2.0457;-4.4381,-.9758,1.3496;2.7739,1.5017,.1736;2.5302,2.3562,.7069;-3.2819,-1.7249,-1.2775;-3.96,-1.2035,-1.7326;2.9271,.7088,.8254;-3.4681,-1.657,-.2579;2.2136,3.5879,1.4657;2.192,4.327,.8457;3.0994,-.4695,1.6993;2.3698,-1.0622,1.4779;-3.6915,-1.5683,1.1961;-2.931,-1.0992,1.5622;-.6902,-1.208,-2.4765; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 648.1508866724 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 1.975e-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 0.010 sec Total time needed 0.016 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1791,-.2825,-.7323;-.8899,.3533,.2751;.7591,.644,-1.286;.5361,-1.3647,-.2168;-1.1138,-.6964,-1.7756;-2.3293,-1.2784,-1.4852;2.0088,1.2486,-.3981;3.8906,-.9405,1.407;2.9611,3.7806,2.0457;-4.4381,-.9758,1.3496;2.7739,1.5017,.1736;2.5302,2.3562,.7069;-3.2819,-1.7249,-1.2775;-3.96,-1.2035,-1.7326;2.9271,.7088,.8254;-3.4681,-1.657,-.2579;2.2136,3.5879,1.4657;2.192,4.327,.8457;3.0994,-.4695,1.6993;2.3698,-1.0622,1.4779;-3.6915,-1.5683,1.1961;-2.931,-1.0992,1.5622;-.6902,-1.208,-2.4765; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1635 GEPOL Volume 1053.3797 GEPOL Surface-area 803.6160 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16213997 648.15088667 -1430.31302664 -2362.68558645 932.37255981 -0.14661447 -1559.40347046 777.24133049 2.00633112 46.000005522426 46.000005522426 92.000011044852 -49.264014832277 -4.187008715171 -53.451023547449 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9977 -681.6127 -681.6044 -532.0468 -532.0021 -531.2153 -531.2051 -531.1839 -530.6739 -192.1751 -35.7390 -34.5046 -34.3347 -32.4400 -32.4237 -31.1653 -31.0982 -30.9675 -30.4050 -18.0432 -17.6746 -17.6199 -17.5542 -17.2628 -16.6874 -16.6746 -16.6519 -16.1195 -15.3544 -15.1691 -13.9816 -13.7457 -13.1867 -13.0715 -12.9668 -12.9147 -12.7597 -12.4177 -12.2503 -12.0339 -11.6220 -11.3908 -11.1963 -11.0005 -10.8886 -10.5403 3.0241 3.2505 3.7992 4.2594 4.7923 5.5474 5.6516 5.8648 5.9830 7.4498 7.8223 7.9859 8.4618 9.2936 9.7315 9.9447 10.2938 12.3237 12.7271 13.3240 14.8761 20.4707 21.6660 22.0961 22.4844 22.6744 23.2137 23.4655 24.2401 24.5965 24.7691 25.1414 25.5901 25.8557 26.0388 26.3024 26.3686 27.3910 27.5689 28.5484 28.7206 29.5571 30.0176 30.2898 30.8731 31.0468 31.4539 31.6713 31.8699 32.0231 32.2561 32.5400 32.6965 32.9714 33.4967 33.7960 34.1254 34.7367 35.2184 35.5715 35.9976 36.2238 36.8694 37.4902 37.6654 38.8552 39.8286 41.0457 42.7191 44.9044 45.6965 46.0680 46.3109 46.4053 46.6351 46.7826 47.1939 47.3414 47.4888 47.6193 47.6446 47.7166 48.1299 48.2787 48.5537 48.5961 48.7675 48.8803 49.1215 49.5253 50.0827 50.4183 51.3977 51.7144 52.1523 52.8764 53.2949 56.1663 62.0837 64.6205 64.7015 64.9355 65.6157 66.6029 66.9496 68.4113 70.1745 71.9151 71.9974 72.1293 72.8874 73.2597 76.4828 77.7823 78.4785 80.2923 82.7126 87.0682 88.7474 88.9380 270.4805 687.5510 687.9957 691.1350 694.0288 697.1697 697.5505 889.9873 890.5063 898.4955 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.714421 -0.395363 -0.423330 -0.402040 -0.770814 0.546017 0.524186 0.491378 0.490887 0.491668 -0.885792 0.521096 -0.859022 0.516243 0.519688 0.521175 -0.853104 0.491015 -0.856327 0.486985 -0.854088 0.490056 0.495065 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2856 9.3954 9.4233 9.4020 8.7708 0.4540 0.4758 0.5086 0.5091 0.5083 8.8858 0.4789 8.8590 0.4838 0.4803 0.4788 8.8531 0.5090 8.8563 0.5130 8.8541 0.5099 0.5049 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7144 -0.3954 -0.4233 -0.4020 -0.7708 0.5460 0.5242 0.4914 0.4909 0.4917 -0.8858 0.5211 -0.8590 0.5162 0.5197 0.5212 -0.8531 0.4910 -0.8563 0.4870 -0.8541 0.4901 0.4951 3.6378 1.0031 0.9842 1.0020 1.8778 0.7147 0.7499 0.7440 0.7441 0.7437 1.7156 0.7530 1.7469 0.7234 0.7529 0.7503 1.7345 0.7440 1.7307 0.7565 1.7334 0.7488 0.7370 3.6378 1.0031 0.9842 1.0020 1.8778 0.7147 0.7499 0.7440 0.7441 0.7437 1.7156 0.7530 1.7469 0.7234 0.7529 0.7503 1.7345 0.7440 1.7307 0.7565 1.7334 0.7488 0.7370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9604 0.8065 0.9453 0.8610 0.1377 0.2499 0.7267 0.4587 0.6061 0.7445 0.7446 0.7440 0.5225 0.5226 0.2299 0.7209 0.5189 0.2310 0.2305 0.7444 0.7336 0.7393 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007311301 -782.100728307135 0.41930 -0.54003 -0.12073 3.22276 -1.82475 1.39801 5.52353 -4.89471 0.62882 1.53767 3.90844