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,-.9717,.7008;-1.067,-1.5037,1.031;.4863,.0989,1.5419;1.1584,-1.962,.8217;.1498,-.4289,-.6893;-1.0862,.6281,-.871;1.4091,.2365,-1.1456;3.5981,-1.3547,.1657;-.8189,2.0852,1.7019;-4.5393,.1781,-.0284;2.3061,.6493,-1.4501;2.3632,1.5448,-1.0821;-1.8744,1.2516,-.8602;-1.7794,1.8057,.0053;3.0814,.0656,-1.0283;-2.7138,.6586,-.7572;-1.5711,2.5375,1.2998;-2.3158,2.3256,1.8761;4.0698,-.7595,-.4318;4.4524,-1.3367,-1.1055;-3.8855,-.2553,-.5914;-3.5633,-.9966,-.0635;-.0329,-1.1185,-1.3428; 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 676.5220293994 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 2.006e-02 Time for diagonalization 0.009 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 0.019 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,-.9717,.7008;-1.067,-1.5037,1.031;.4863,.0989,1.5419;1.1584,-1.962,.8217;.1498,-.4289,-.6893;-1.0862,.6281,-.871;1.4091,.2365,-1.1456;3.5981,-1.3547,.1657;-.8189,2.0852,1.7019;-4.5393,.1781,-.0284;2.3061,.6493,-1.4501;2.3632,1.5448,-1.0821;-1.8744,1.2516,-.8602;-1.7794,1.8057,.0053;3.0814,.0656,-1.0283;-2.7138,.6586,-.7572;-1.5711,2.5375,1.2998;-2.3158,2.3256,1.8761;4.0698,-.7595,-.4318;4.4524,-1.3367,-1.1055;-3.8855,-.2553,-.5914;-3.5633,-.9966,-.0635;-.0329,-1.1185,-1.3428; 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 1624 GEPOL Volume 1058.1833 GEPOL Surface-area 793.1250 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16711383 676.52202940 -1458.68914322 -2417.15161655 958.46247333 -0.16429338 -1559.37614497 777.20903114 2.00637934 45.999995192178 45.999995192178 91.999990384355 -49.258267752838 -4.187602731970 -53.445870484809 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 -681.6182 -681.5412 -681.5184 -532.3015 -531.9091 -531.3878 -531.1612 -531.1474 -531.0183 -192.1110 -35.5799 -34.2963 -34.2253 -32.6944 -32.3920 -31.2663 -31.1158 -30.9462 -30.5141 -17.8444 -17.7705 -17.5520 -17.4868 -17.3570 -16.8574 -16.6441 -16.6241 -16.0209 -15.2265 -15.1210 -13.9839 -13.7246 -13.2751 -12.9864 -12.9312 -12.8410 -12.8157 -12.6647 -12.0545 -11.9868 -11.4906 -11.4623 -11.1879 -10.9494 -10.9145 -10.6935 2.7933 3.2337 3.9652 4.2236 4.6157 5.6245 5.7113 6.0413 6.5412 7.1849 7.8601 7.9687 8.5281 9.0004 9.5998 9.6895 10.6001 11.6867 13.2374 13.4511 14.9334 20.5801 21.3346 21.6369 21.9941 23.1606 23.4128 23.5731 24.0042 24.5893 25.0368 25.8358 26.0245 26.0859 26.1241 26.6369 26.7217 27.6074 28.1007 28.7582 28.9263 29.6133 30.0316 30.2950 30.7079 31.2748 31.4596 31.5432 31.8492 32.1959 32.4306 32.5685 33.0050 33.0859 33.8139 34.0410 34.8721 35.0408 35.3957 36.1913 36.5413 36.8013 37.0471 37.8833 38.4682 39.0604 39.9767 40.3899 40.4998 44.8970 45.9489 46.0472 46.1357 46.3537 46.4300 46.7456 47.0070 47.2272 47.3679 47.4722 47.6493 47.7166 47.8629 48.0820 48.6410 48.7332 48.9321 49.0492 49.0911 49.4449 49.5911 49.9061 51.6657 52.2483 52.5328 53.0994 54.7386 56.1969 60.9814 64.5862 64.7150 64.7968 66.4201 67.0125 67.4039 68.2890 69.9704 71.2790 71.9233 72.1085 72.2698 72.6847 75.8701 77.1148 78.0026 78.9838 83.3011 87.9563 88.8581 88.8933 270.3125 687.1581 688.5619 691.2423 694.2797 696.7882 697.6203 890.6153 891.2428 899.4970 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 0.715689 -0.402127 -0.403627 -0.402889 -0.796763 0.527492 0.542048 0.492870 0.483703 0.489934 -0.847578 0.522542 -0.884751 0.513643 0.527568 0.513361 -0.858145 0.488641 -0.851671 0.496898 -0.854809 0.486671 0.501301 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 4.2843 9.4021 9.4036 9.4029 8.7968 0.4725 0.4580 0.5071 0.5163 0.5101 8.8476 0.4775 8.8848 0.4864 0.4724 0.4866 8.8581 0.5114 8.8517 0.5031 8.8548 0.5133 0.4987 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 0.7157 -0.4021 -0.4036 -0.4029 -0.7968 0.5275 0.5420 0.4929 0.4837 0.4899 -0.8476 0.5225 -0.8848 0.5136 0.5276 0.5134 -0.8581 0.4886 -0.8517 0.4969 -0.8548 0.4867 0.5013 3.6459 0.9979 0.9964 0.9979 1.8826 0.7460 0.7273 0.7499 0.7627 0.7453 1.7707 0.7170 1.7211 0.7613 0.7402 0.7620 1.7271 0.7466 1.7416 0.7390 1.7303 0.7525 0.7308 3.6459 0.9979 0.9964 0.9979 1.8826 0.7460 0.7273 0.7499 0.7627 0.7453 1.7707 0.7170 1.7211 0.7613 0.7402 0.7620 1.7271 0.7466 1.7416 0.7390 1.7303 0.7525 0.7308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9547 0.9315 0.9471 0.7352 0.1654 0.2094 0.7235 0.5774 0.5126 0.7304 0.7316 0.7457 0.7150 0.4912 0.5377 0.5361 0.2236 0.2489 0.2243 0.7471 0.7392 0.7418 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008364939 -782.104446121529 -2.41290 2.29615 -0.11675 9.40613 -8.03218 1.37395 -8.38969 6.74940 -1.64029 2.14288 5.44676 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:.1793,-.972,.701;-1.0683,-1.5018,1.031;.4872,.0988,1.5408;1.1561,-1.9632,.8234;.15,-.4309,-.6895;-1.0854,.6267,-.8705;1.4091,.2363,-1.1424;3.6038,-1.3535,.1678;-.8189,2.0841,1.7013;-4.536,.1807,-.0251;2.3051,.6503,-1.4488;2.3622,1.5452,-1.0795;-1.8733,1.2511,-.8608;-1.781,1.8041,.0057;3.0816,.0664,-1.0295;-2.7135,.6584,-.7617;-1.5707,2.5375,1.2994;-2.3152,2.3268,1.8761;4.0707,-.7585,-.4335;4.4493,-1.3357,-1.1088;-3.8868,-.2538,-.591;-3.5662,-.9979,-.0661;-.0322,-1.121,-1.3426; 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 676.5483512641 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 2.001e-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 0.010 sec Total time needed 0.017 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:.1793,-.972,.701;-1.0683,-1.5018,1.031;.4872,.0988,1.5408;1.1561,-1.9632,.8234;.15,-.4309,-.6895;-1.0854,.6267,-.8705;1.4091,.2363,-1.1424;3.6038,-1.3535,.1678;-.8189,2.0841,1.7013;-4.536,.1807,-.0251;2.3051,.6503,-1.4488;2.3622,1.5452,-1.0795;-1.8733,1.2511,-.8608;-1.781,1.8041,.0057;3.0816,.0664,-1.0295;-2.7135,.6584,-.7617;-1.5707,2.5375,1.2994;-2.3152,2.3268,1.8761;4.0707,-.7585,-.4335;4.4493,-1.3357,-1.1088;-3.8868,-.2538,-.591;-3.5662,-.9979,-.0661;-.0322,-1.121,-1.3426; 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 1622 GEPOL Volume 1058.3752 GEPOL Surface-area 793.4211 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16713263 676.54835126 -1458.71548390 -2417.20473776 958.48925386 -0.16426681 -1559.38092022 777.21378759 2.00637321 45.999994639198 45.999994639198 91.999989278396 -49.258702974480 -4.187645863133 -53.446348837612 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 -681.6187 -681.5400 -681.5187 -532.2995 -531.9100 -531.3908 -531.1658 -531.1447 -531.0200 -192.1091 -35.5829 -34.2981 -34.2265 -32.6939 -32.3896 -31.2701 -31.1194 -30.9492 -30.5159 -17.8436 -17.7697 -17.5513 -17.4854 -17.3597 -16.8614 -16.6490 -16.6251 -16.0227 -15.2283 -15.1233 -13.9850 -13.7255 -13.2761 -12.9876 -12.9323 -12.8406 -12.8169 -12.6654 -12.0549 -11.9872 -11.4906 -11.4615 -11.1888 -10.9498 -10.9152 -10.6944 2.7936 3.2339 3.9668 4.2242 4.6163 5.6253 5.7132 6.0466 6.5388 7.1829 7.8604 7.9714 8.5271 8.9972 9.5957 9.6836 10.6111 11.6887 13.2437 13.4537 14.9440 20.5828 21.3377 21.6447 21.9920 23.1591 23.4132 23.5698 23.9989 24.5875 25.0386 25.8390 26.0301 26.0842 26.1298 26.6350 26.7213 27.6060 28.0970 28.7592 28.9257 29.6076 30.0349 30.3020 30.7092 31.2775 31.4615 31.5357 31.8436 32.1975 32.4261 32.5672 33.0041 33.0859 33.8127 34.0381 34.8738 35.0479 35.3971 36.1890 36.5364 36.8044 37.0389 37.8838 38.4447 39.0563 39.9806 40.3884 40.5046 44.9045 45.9520 46.0498 46.1376 46.3543 46.4375 46.7448 47.0066 47.2266 47.3672 47.4681 47.6485 47.7160 47.8589 48.0797 48.6444 48.7283 48.9276 49.0560 49.0964 49.4464 49.5943 49.9137 51.6647 52.2529 52.5302 53.1013 54.7513 56.2061 60.9938 64.5916 64.7203 64.8013 66.4343 67.0142 67.4080 68.2912 69.9865 71.2770 71.9362 72.1167 72.2803 72.6893 75.8756 77.0956 77.9902 78.9812 83.3077 87.9690 88.8648 88.9074 270.3251 687.1566 688.5580 691.2317 694.2713 696.7920 697.6142 890.6242 891.2541 899.5139 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 0.715053 -0.401979 -0.403525 -0.402711 -0.796681 0.527581 0.542136 0.492949 0.483710 0.489892 -0.847617 0.522511 -0.884758 0.513640 0.527561 0.513396 -0.858160 0.488590 -0.851649 0.496888 -0.854855 0.486702 0.501325 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 4.2849 9.4020 9.4035 9.4027 8.7967 0.4724 0.4579 0.5071 0.5163 0.5101 8.8476 0.4775 8.8848 0.4864 0.4724 0.4866 8.8582 0.5114 8.8516 0.5031 8.8549 0.5133 0.4987 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 0.7151 -0.4020 -0.4035 -0.4027 -0.7967 0.5276 0.5421 0.4929 0.4837 0.4899 -0.8476 0.5225 -0.8848 0.5136 0.5276 0.5134 -0.8582 0.4886 -0.8516 0.4969 -0.8549 0.4867 0.5013 3.6468 0.9981 0.9965 0.9981 1.8827 0.7459 0.7272 0.7497 0.7627 0.7453 1.7706 0.7171 1.7212 0.7613 0.7402 0.7619 1.7270 0.7467 1.7417 0.7390 1.7302 0.7525 0.7308 3.6468 0.9981 0.9965 0.9981 1.8827 0.7459 0.7272 0.7497 0.7627 0.7453 1.7706 0.7171 1.7212 0.7613 0.7402 0.7619 1.7270 0.7467 1.7417 0.7390 1.7302 0.7525 0.7308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9550 0.9316 0.9477 0.7351 0.1655 0.2095 0.7235 0.5772 0.5123 0.7305 0.7316 0.7457 0.7151 0.4913 0.5378 0.5362 0.2236 0.2488 0.2242 0.7471 0.7392 0.7418 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008364316 -782.104471002353 -2.40487 2.29253 -0.11234 9.40336 -8.03406 1.36930 -8.39017 6.75145 -1.63872 2.13846 5.43552 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,-.9725,.7013;-1.0683,-1.5026,1.0311;.4868,.0982,1.5412;1.1562,-1.9633,.8237;.1498,-.4315,-.6891;-1.0858,.6253,-.8713;1.4086,.2354,-1.1434;3.6041,-1.3553,.1659;-.8185,2.0847,1.701;-4.5381,.1807,-.0284;2.3048,.6505,-1.4479;2.3601,1.5454,-1.0782;-1.8731,1.2507,-.8611;-1.7771,1.8069,.0029;3.0812,.0674,-1.0274;-2.7134,.6592,-.7565;-1.5706,2.5377,1.2991;-2.3153,2.3254,1.8748;4.0709,-.7583,-.4335;4.4505,-1.3333,-1.11;-3.8864,-.254,-.5912;-3.567,-.9967,-.0636;-.0318,-1.1218,-1.3423; 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 676.5572787148 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 2.003e-02 Time for diagonalization 0.005 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 0.017 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,-.9725,.7013;-1.0683,-1.5026,1.0311;.4868,.0982,1.5412;1.1562,-1.9633,.8237;.1498,-.4315,-.6891;-1.0858,.6253,-.8713;1.4086,.2354,-1.1434;3.6041,-1.3553,.1659;-.8185,2.0847,1.701;-4.5381,.1807,-.0284;2.3048,.6505,-1.4479;2.3601,1.5454,-1.0782;-1.8731,1.2507,-.8611;-1.7771,1.8069,.0029;3.0812,.0674,-1.0274;-2.7134,.6592,-.7565;-1.5706,2.5377,1.2991;-2.3153,2.3254,1.8748;4.0709,-.7583,-.4335;4.4505,-1.3333,-1.11;-3.8864,-.254,-.5912;-3.567,-.9967,-.0636;-.0318,-1.1218,-1.3423; 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 1620 GEPOL Volume 1058.3881 GEPOL Surface-area 793.4582 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16708133 676.55727871 -1458.72436005 -2417.22116607 958.49680603 -0.16431177 -1559.38125903 777.21417770 2.00637264 45.999996326031 45.999996326031 91.999992652062 -49.258966930882 -4.187667661840 -53.446634592722 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 -681.6163 -681.5403 -681.5174 -532.3017 -531.9150 -531.3843 -531.1504 -531.1472 -531.0160 -192.1038 -35.5826 -34.2971 -34.2265 -32.6939 -32.3914 -31.2685 -31.1172 -30.9478 -30.5150 -17.8436 -17.7698 -17.5520 -17.4859 -17.3596 -16.8602 -16.6461 -16.6246 -16.0222 -15.2281 -15.1229 -13.9842 -13.7245 -13.2752 -12.9868 -12.9310 -12.8406 -12.8166 -12.6648 -12.0545 -11.9861 -11.4894 -11.4607 -11.1872 -10.9486 -10.9136 -10.6933 2.7941 3.2353 3.9678 4.2248 4.6168 5.6273 5.7154 6.0471 6.5380 7.1834 7.8610 7.9716 8.5276 8.9981 9.5936 9.6852 10.6060 11.6922 13.2459 13.4575 14.9474 20.5845 21.3359 21.6454 21.9914 23.1673 23.4077 23.5695 24.0000 24.5901 25.0383 25.8417 26.0329 26.0866 26.1304 26.6368 26.7266 27.6062 28.0988 28.7569 28.9269 29.6106 30.0398 30.3033 30.7091 31.2783 31.4610 31.5407 31.8434 32.1968 32.4286 32.5684 33.0055 33.0867 33.8132 34.0391 34.8714 35.0468 35.3988 36.1889 36.5391 36.8028 37.0405 37.8831 38.4405 39.0586 39.9787 40.3932 40.4978 44.9063 45.9528 46.0491 46.1388 46.3554 46.4418 46.7439 47.0102 47.2297 47.3672 47.4705 47.6507 47.7169 47.8601 48.0826 48.6427 48.7317 48.9285 49.0585 49.1011 49.4452 49.5940 49.9154 51.6648 52.2507 52.5329 53.1029 54.7489 56.2057 60.9992 64.5940 64.7265 64.8025 66.4401 67.0156 67.4121 68.2945 69.9866 71.2799 71.9418 72.1210 72.2864 72.6884 75.8741 77.0929 77.9844 78.9812 83.3130 87.9732 88.8672 88.9131 270.3345 687.1594 688.5595 691.2386 694.2768 696.7910 697.6106 890.6275 891.2556 899.5143 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 0.714771 -0.401907 -0.403482 -0.402584 -0.796612 0.527604 0.542122 0.492956 0.483712 0.489787 -0.847642 0.522509 -0.884770 0.513613 0.527588 0.513431 -0.858178 0.488585 -0.851596 0.496840 -0.854754 0.486676 0.501331 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 9.4019 9.4035 9.4026 8.7966 0.4724 0.4579 0.5070 0.5163 0.5102 8.8476 0.4775 8.8848 0.4864 0.4724 0.4866 8.8582 0.5114 8.8516 0.5032 8.8548 0.5133 0.4987 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 -0.4019 -0.4035 -0.4026 -0.7966 0.5276 0.5421 0.4930 0.4837 0.4898 -0.8476 0.5225 -0.8848 0.5136 0.5276 0.5134 -0.8582 0.4886 -0.8516 0.4968 -0.8548 0.4867 0.5013 3.6472 0.9981 0.9966 0.9982 1.8827 0.7459 0.7272 0.7497 0.7627 0.7454 1.7706 0.7171 1.7212 0.7614 0.7402 0.7619 1.7270 0.7467 1.7417 0.7390 1.7303 0.7525 0.7308 3.6472 0.9981 0.9966 0.9982 1.8827 0.7459 0.7272 0.7497 0.7627 0.7454 1.7706 0.7171 1.7212 0.7614 0.7402 0.7619 1.7270 0.7467 1.7417 0.7390 1.7303 0.7525 0.7308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9551 0.9316 0.9479 0.7351 0.1655 0.2095 0.7235 0.5771 0.5123 0.7306 0.7316 0.7458 0.7150 0.4913 0.5379 0.5362 0.2235 0.2488 0.2241 0.7471 0.7392 0.7419 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008364298 -782.104422483262 -2.40420 2.29125 -0.11295 9.40986 -8.03630 1.37356 -8.39346 6.75252 -1.64094 2.14292 5.44686 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:.179,-.9732,.7018;-1.0683,-1.5037,1.0316;.4864,.0973,1.5421;1.1564,-1.9639,.8235;.1496,-.4314,-.6885;-1.0852,.6257,-.8711;1.4079,.2354,-1.1436;3.604,-1.3538,.1655;-.818,2.0847,1.7004;-4.5376,.1818,-.0271;2.3042,.6507,-1.4475;2.3597,1.5453,-1.0771;-1.8729,1.2504,-.8613;-1.7794,1.8043,.0043;3.0806,.0672,-1.0276;-2.713,.6582,-.7601;-1.5698,2.5378,1.2984;-2.3143,2.3272,1.8751;4.0714,-.7576,-.4342;4.4514,-1.3337,-1.1099;-3.887,-.2534,-.5915;-3.5662,-.9959,-.0643;-.0318,-1.1214,-1.342; 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 676.5230690049 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 2.005e-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 0.013 sec Total time needed 0.020 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:.179,-.9732,.7018;-1.0683,-1.5037,1.0316;.4864,.0973,1.5421;1.1564,-1.9639,.8235;.1496,-.4314,-.6885;-1.0852,.6257,-.8711;1.4079,.2354,-1.1436;3.604,-1.3538,.1655;-.818,2.0847,1.7004;-4.5376,.1818,-.0271;2.3042,.6507,-1.4475;2.3597,1.5453,-1.0771;-1.8729,1.2504,-.8613;-1.7794,1.8043,.0043;3.0806,.0672,-1.0276;-2.713,.6582,-.7601;-1.5698,2.5378,1.2984;-2.3143,2.3272,1.8751;4.0714,-.7576,-.4342;4.4514,-1.3337,-1.1099;-3.887,-.2534,-.5915;-3.5662,-.9959,-.0643;-.0318,-1.1214,-1.342; 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 1621 GEPOL Volume 1058.4150 GEPOL Surface-area 793.4785 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16707547 676.52306900 -1458.69014447 -2417.15134506 958.46120059 -0.16435708 -1559.37920890 777.21213343 2.00637528 45.999995737551 45.999995737551 91.999991475101 -49.258771259081 -4.187649224436 -53.446420483517 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 -681.6162 -681.5389 -681.5172 -532.2995 -531.9121 -531.3848 -531.1585 -531.1419 -531.0200 -192.1056 -35.5816 -34.2964 -34.2259 -32.6928 -32.3920 -31.2668 -31.1154 -30.9463 -30.5162 -17.8431 -17.7698 -17.5517 -17.4870 -17.3592 -16.8586 -16.6447 -16.6229 -16.0220 -15.2275 -15.1222 -13.9839 -13.7239 -13.2744 -12.9859 -12.9319 -12.8400 -12.8158 -12.6644 -12.0543 -11.9861 -11.4900 -11.4609 -11.1871 -10.9484 -10.9133 -10.6941 2.7936 3.2344 3.9671 4.2242 4.6167 5.6259 5.7127 6.0456 6.5399 7.1827 7.8620 7.9703 8.5270 8.9999 9.5972 9.6870 10.6029 11.6902 13.2440 13.4566 14.9437 20.5831 21.3357 21.6461 21.9899 23.1598 23.4129 23.5715 24.0013 24.5887 25.0380 25.8398 26.0301 26.0851 26.1291 26.6387 26.7252 27.6074 28.0989 28.7593 28.9270 29.6131 30.0356 30.3023 30.7082 31.2788 31.4601 31.5398 31.8460 32.1991 32.4279 32.5682 33.0058 33.0866 33.8135 34.0401 34.8723 35.0465 35.3968 36.1875 36.5387 36.8025 37.0404 37.8826 38.4404 39.0614 39.9760 40.3921 40.5029 44.9044 45.9524 46.0488 46.1376 46.3554 46.4390 46.7443 47.0083 47.2293 47.3690 47.4720 47.6506 47.7181 47.8608 48.0831 48.6426 48.7313 48.9292 49.0562 49.0970 49.4459 49.5935 49.9124 51.6640 52.2506 52.5306 53.1021 54.7449 56.2035 60.9929 64.5919 64.7200 64.8003 66.4346 67.0125 67.4089 68.2929 69.9790 71.2811 71.9343 72.1156 72.2785 72.6919 75.8798 77.1039 77.9906 78.9834 83.3092 87.9692 88.8653 88.9069 270.3289 687.1579 688.5608 691.2383 694.2799 696.7917 697.6147 890.6248 891.2526 899.5096 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 0.714947 -0.401941 -0.403523 -0.402594 -0.796671 0.527580 0.542108 0.492927 0.483663 0.489877 -0.847635 0.522509 -0.884740 0.513637 0.527587 0.513361 -0.858158 0.488585 -0.851604 0.496867 -0.854793 0.486653 0.501357 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 4.2851 9.4019 9.4035 9.4026 8.7967 0.4724 0.4579 0.5071 0.5163 0.5101 8.8476 0.4775 8.8847 0.4864 0.4724 0.4866 8.8582 0.5114 8.8516 0.5031 8.8548 0.5133 0.4986 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 0.7149 -0.4019 -0.4035 -0.4026 -0.7967 0.5276 0.5421 0.4929 0.4837 0.4899 -0.8476 0.5225 -0.8847 0.5136 0.5276 0.5134 -0.8582 0.4886 -0.8516 0.4969 -0.8548 0.4867 0.5014 3.6470 0.9981 0.9965 0.9982 1.8827 0.7459 0.7272 0.7497 0.7627 0.7453 1.7706 0.7171 1.7212 0.7613 0.7402 0.7620 1.7270 0.7467 1.7417 0.7390 1.7303 0.7525 0.7308 3.6470 0.9981 0.9965 0.9982 1.8827 0.7459 0.7272 0.7497 0.7627 0.7453 1.7706 0.7171 1.7212 0.7613 0.7402 0.7620 1.7270 0.7467 1.7417 0.7390 1.7303 0.7525 0.7308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9550 0.9316 0.9479 0.7350 0.1656 0.2096 0.7235 0.5771 0.5123 0.7306 0.7316 0.7457 0.7150 0.4913 0.5379 0.5363 0.2235 0.2487 0.2242 0.7471 0.7392 0.7419 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008364154 -782.104423737650 -2.40354 2.29041 -0.11314 9.41621 -8.04206 1.37415 -8.39655 6.75593 -1.64063 2.14307 5.44725 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:.179,-.9732,.7018;-1.0683,-1.5037,1.0316;.4864,.0973,1.5421;1.1564,-1.9639,.8235;.1496,-.4314,-.6885;-1.0852,.6257,-.8711;1.4079,.2354,-1.1436;3.604,-1.3538,.1655;-.818,2.0847,1.7004;-4.5376,.1818,-.0271;2.3042,.6507,-1.4475;2.3597,1.5453,-1.0771;-1.8729,1.2504,-.8613;-1.7794,1.8043,.0043;3.0806,.0672,-1.0276;-2.713,.6582,-.7601;-1.5698,2.5378,1.2984;-2.3143,2.3272,1.8751;4.0714,-.7576,-.4342;4.4514,-1.3337,-1.1099;-3.887,-.2534,-.5915;-3.5662,-.9959,-.0643;-.0318,-1.1214,-1.342; 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 676.5230690049 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 2.005e-02 Time for diagonalization 0.005 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 0.015 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:.179,-.9732,.7018;-1.0683,-1.5037,1.0316;.4864,.0973,1.5421;1.1564,-1.9639,.8235;.1496,-.4314,-.6885;-1.0852,.6257,-.8711;1.4079,.2354,-1.1436;3.604,-1.3538,.1655;-.818,2.0847,1.7004;-4.5376,.1818,-.0271;2.3042,.6507,-1.4475;2.3597,1.5453,-1.0771;-1.8729,1.2504,-.8613;-1.7794,1.8043,.0043;3.0806,.0672,-1.0276;-2.713,.6582,-.7601;-1.5698,2.5378,1.2984;-2.3143,2.3272,1.8751;4.0714,-.7576,-.4342;4.4514,-1.3337,-1.1099;-3.887,-.2534,-.5915;-3.5662,-.9959,-.0643;-.0318,-1.1214,-1.342; 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 1621 GEPOL Volume 1058.4150 GEPOL Surface-area 793.4785 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16710682 676.52306900 -1458.69017583 -2417.15153845 958.46136262 -0.16435501 -1559.37965611 777.21254929 2.00637478 45.999995737917 45.999995737917 91.999991475834 -49.258710325637 -4.187646257597 -53.446356583234 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 -681.6172 -681.5410 -681.5183 -532.3007 -531.9121 -531.3873 -531.1565 -531.1477 -531.0173 -192.1070 -35.5823 -34.2971 -34.2267 -32.6933 -32.3919 -31.2677 -31.1162 -30.9470 -30.5156 -17.8435 -17.7701 -17.5515 -17.4870 -17.3593 -16.8594 -16.6448 -16.6240 -16.0223 -15.2282 -15.1227 -13.9841 -13.7242 -13.2748 -12.9871 -12.9316 -12.8405 -12.8165 -12.6649 -12.0549 -11.9866 -11.4901 -11.4614 -11.1879 -10.9482 -10.9146 -10.6937 2.7935 3.2342 3.9667 4.2240 4.6166 5.6256 5.7124 6.0452 6.5399 7.1825 7.8619 7.9700 8.5268 8.9998 9.5970 9.6871 10.6028 11.6898 13.2433 13.4559 14.9430 20.5830 21.3356 21.6460 21.9896 23.1599 23.4126 23.5712 24.0010 24.5885 25.0380 25.8392 26.0295 26.0849 26.1285 26.6384 26.7251 27.6069 28.0984 28.7594 28.9270 29.6129 30.0353 30.3018 30.7078 31.2783 31.4599 31.5393 31.8454 32.1984 32.4276 32.5681 33.0054 33.0863 33.8131 34.0399 34.8721 35.0462 35.3965 36.1872 36.5385 36.8022 37.0401 37.8825 38.4400 39.0612 39.9760 40.3921 40.5027 44.9040 45.9521 46.0486 46.1373 46.3553 46.4386 46.7441 47.0079 47.2290 47.3683 47.4714 47.6502 47.7174 47.8606 48.0830 48.6423 48.7308 48.9288 49.0560 49.0968 49.4459 49.5933 49.9123 51.6639 52.2506 52.5300 53.1019 54.7445 56.2034 60.9926 64.5913 64.7198 64.7994 66.4341 67.0123 67.4084 68.2926 69.9785 71.2810 71.9339 72.1148 72.2781 72.6918 75.8797 77.1041 77.9906 78.9833 83.3091 87.9685 88.8646 88.9061 270.3277 687.1569 688.5593 691.2366 694.2806 696.7912 697.6148 890.6238 891.2512 899.5084 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 0.714987 -0.401950 -0.403529 -0.402607 -0.796669 0.527583 0.542111 0.492933 0.483668 0.489882 -0.847646 0.522508 -0.884736 0.513617 0.527588 0.513373 -0.858183 0.488608 -0.851621 0.496879 -0.854803 0.486646 0.501359 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 4.2850 9.4020 9.4035 9.4026 8.7967 0.4724 0.4579 0.5071 0.5163 0.5101 8.8476 0.4775 8.8847 0.4864 0.4724 0.4866 8.8582 0.5114 8.8516 0.5031 8.8548 0.5134 0.4986 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 0.7150 -0.4020 -0.4035 -0.4026 -0.7967 0.5276 0.5421 0.4929 0.4837 0.4899 -0.8476 0.5225 -0.8847 0.5136 0.5276 0.5134 -0.8582 0.4886 -0.8516 0.4969 -0.8548 0.4866 0.5014 3.6469 0.9981 0.9965 0.9982 1.8827 0.7459 0.7272 0.7497 0.7627 0.7453 1.7706 0.7171 1.7212 0.7613 0.7402 0.7620 1.7270 0.7467 1.7417 0.7390 1.7303 0.7525 0.7308 3.6469 0.9981 0.9965 0.9982 1.8827 0.7459 0.7272 0.7497 0.7627 0.7453 1.7706 0.7171 1.7212 0.7613 0.7402 0.7620 1.7270 0.7467 1.7417 0.7390 1.7303 0.7525 0.7308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9550 0.9316 0.9479 0.7350 0.1656 0.2096 0.7234 0.5771 0.5123 0.7306 0.7316 0.7457 0.7150 0.4913 0.5379 0.5363 0.2235 0.2487 0.2242 0.7471 0.7392 0.7419 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008364154 -782.104455092267 -2.40354 2.29048 -0.11306 9.41621 -8.04206 1.37415 -8.39655 6.75594 -1.64061 2.14305 5.44720