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:.4068,-.5703,-1.1604;.0084,-1.2678,-.0169;1.2642,.511,-.7416;1.1634,-1.3942,-1.9896;-.7748,-.0561,-1.8165;-1.9172,.5905,-1.065;3.9877,-.172,.3948;1.4865,-2.2923,1.4835;-2.917,3.7809,.4358;-1.707,-.5071,1.7935;3.1588,-.0817,.8922;2.4535,.2055,.2461;-2.7185,.9652,-.5456;-2.6519,1.987,-.4963;2.8693,-1.0608,1.2729;-2.6716,.5829,.4019;-2.5855,3.5055,-.4271;-3.2253,3.86,-1.0568;2.4182,-2.2448,1.7449;2.8492,-2.9601,1.2563;-2.5473,-.0326,1.7969;-3.2147,-.725,1.8724;-.5823,.4402,-2.6202; 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 658.9346671896 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 2.054e-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:.4068,-.5703,-1.1604;.0084,-1.2678,-.0169;1.2642,.511,-.7416;1.1634,-1.3942,-1.9896;-.7748,-.0561,-1.8165;-1.9172,.5905,-1.065;3.9877,-.172,.3948;1.4865,-2.2923,1.4835;-2.917,3.7809,.4358;-1.707,-.5071,1.7935;3.1588,-.0817,.8922;2.4535,.2055,.2461;-2.7185,.9652,-.5456;-2.6519,1.987,-.4963;2.8693,-1.0608,1.2729;-2.6716,.5829,.4019;-2.5855,3.5055,-.4271;-3.2253,3.86,-1.0568;2.4182,-2.2448,1.7449;2.8492,-2.9601,1.2563;-2.5473,-.0326,1.7969;-3.2147,-.725,1.8724;-.5823,.4402,-2.6202; 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 1623 GEPOL Volume 1055.5575 GEPOL Surface-area 794.5403 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16201260 658.93466719 -1441.09667979 -2383.60531559 942.50863581 -0.15328044 -1559.38145299 777.21944040 2.00635930 45.999999804699 45.999999804699 91.999999609399 -49.261062065660 -4.186816828873 -53.447878894534 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 -682.0624 -681.6983 -681.4974 -532.5185 -531.6852 -531.6233 -531.0664 -531.0603 -530.4020 -192.1197 -35.7346 -34.5233 -34.2975 -32.8489 -32.1599 -31.4902 -31.0241 -30.8564 -30.1516 -18.1805 -17.9649 -17.5227 -17.4428 -17.2471 -17.0087 -16.5749 -16.5642 -16.0838 -15.3211 -15.1457 -13.9105 -13.7442 -13.3536 -13.1502 -12.9682 -12.9149 -12.7831 -12.3882 -12.1742 -12.0553 -11.6278 -11.3750 -11.3532 -10.9741 -10.7905 -10.2965 2.8868 3.3406 3.8470 4.3438 4.4787 5.4949 6.0241 6.2356 6.4505 6.7712 7.1989 8.1487 8.8561 9.0980 9.7074 9.7687 10.3385 12.0773 12.9575 13.4791 14.8074 20.7234 20.9645 21.3965 22.5005 22.6729 23.1999 23.7505 23.9142 24.3591 24.6219 25.4731 25.6713 25.8110 26.0802 26.4870 27.0562 27.4093 27.8910 28.1292 28.4438 29.4845 29.9332 30.3083 30.9276 31.0073 31.2446 31.5628 31.6975 32.0696 32.1678 32.4292 32.5752 32.9390 33.6676 33.7990 34.4898 34.6753 35.2469 35.7310 36.2200 36.5673 37.1865 37.7611 38.1658 39.7084 40.0190 41.0212 42.6153 44.7824 45.6282 45.8651 46.4154 46.5539 46.6334 46.8104 46.9910 47.2131 47.4438 47.4798 47.7778 47.8409 47.8587 48.0629 48.4276 48.6670 48.8650 48.9197 49.2018 49.4463 49.8927 50.2520 51.4160 52.0242 52.4484 52.7856 53.6254 56.3718 62.7096 64.5533 64.6880 64.9456 65.4185 66.2583 67.0059 67.9957 70.3169 71.5851 72.0554 72.1776 72.9432 73.9688 75.7714 77.8277 78.7162 79.3893 83.2886 86.6762 88.7851 89.0005 270.6409 687.4631 688.4772 690.8327 694.0504 696.0508 697.8955 889.7746 890.6643 898.4102 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 0.705215 -0.405500 -0.432086 -0.397625 -0.758565 0.530399 0.527966 0.498755 0.487489 0.482654 -0.836368 0.533931 -0.901622 0.512854 0.535312 0.511545 -0.855929 0.487732 -0.846068 0.503318 -0.858325 0.487174 0.487744 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 4.2948 9.4055 9.4321 9.3976 8.7586 0.4696 0.4720 0.5012 0.5125 0.5173 8.8364 0.4661 8.9016 0.4871 0.4647 0.4885 8.8559 0.5123 8.8461 0.4967 8.8583 0.5128 0.5123 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 0.7052 -0.4055 -0.4321 -0.3976 -0.7586 0.5304 0.5280 0.4988 0.4875 0.4827 -0.8364 0.5339 -0.9016 0.5129 0.5353 0.5115 -0.8559 0.4877 -0.8461 0.5033 -0.8583 0.4872 0.4877 3.6468 0.9920 0.9755 1.0033 1.8902 0.7425 0.7115 0.7494 0.7473 0.7587 1.7888 0.7378 1.6905 0.7638 0.7256 0.7646 1.7264 0.7470 1.7574 0.7333 1.7227 0.7476 0.7427 3.6468 0.9920 0.9755 1.0033 1.8902 0.7425 0.7115 0.7494 0.7473 0.7587 1.7888 0.7378 1.6905 0.7638 0.7256 0.7646 1.7264 0.7470 1.7574 0.7333 1.7227 0.7476 0.7427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9062 0.7795 0.9730 0.9171 0.1529 0.2038 0.7319 0.5316 0.7102 0.7161 0.7477 0.7416 0.5804 0.4497 0.5458 0.5500 0.2162 0.2771 0.2139 0.7476 0.7333 0.7484 0 1 0 2 0 3 0 4 2 11 4 5 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 -0.007542879 -782.099329209663 -7.35888 6.99745 -0.36143 6.46731 -5.50825 0.95905 8.83011 -6.90432 1.92579 2.18153 5.54501 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:.4068,-.5722,-1.1597;.0092,-1.2694,-.0154;1.2649,.5091,-.742;1.1625,-1.3966,-1.9892;-.7753,-.0588,-1.8153;-1.9163,.5906,-1.064;3.9867,-.169,.3964;1.4863,-2.2911,1.477;-2.9152,3.7811,.4367;-1.7085,-.51,1.7894;3.1572,-.0802,.8918;2.4538,.2063,.2446;-2.7167,.9663,-.5443;-2.6494,1.9874,-.494;2.8662,-1.0606,1.2678;-2.671,.5825,.4025;-2.5845,3.5062,-.4266;-3.2234,3.863,-1.0551;2.4153,-2.2411,1.7447;2.8509,-2.9569,1.2622;-2.5477,-.0342,1.7959;-3.216,-.7258,1.8708;-.5829,.4374,-2.6189; 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 659.1096651379 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 2.053e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.028 sec Total time needed 0.047 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:.4068,-.5722,-1.1597;.0092,-1.2694,-.0154;1.2649,.5091,-.742;1.1625,-1.3966,-1.9892;-.7753,-.0588,-1.8153;-1.9163,.5906,-1.064;3.9867,-.169,.3964;1.4863,-2.2911,1.477;-2.9152,3.7811,.4367;-1.7085,-.51,1.7894;3.1572,-.0802,.8918;2.4538,.2063,.2446;-2.7167,.9663,-.5443;-2.6494,1.9874,-.494;2.8662,-1.0606,1.2678;-2.671,.5825,.4025;-2.5845,3.5062,-.4266;-3.2234,3.863,-1.0551;2.4153,-2.2411,1.7447;2.8509,-2.9569,1.2622;-2.5477,-.0342,1.7959;-3.216,-.7258,1.8708;-.5829,.4374,-2.6189; 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 1055.0643 GEPOL Surface-area 793.9261 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16211277 659.10966514 -1441.27177791 -2383.94168740 942.66990949 -0.15324081 -1559.39493176 777.23281899 2.00634211 45.999998925396 45.999998925396 91.999997850793 -49.262453049220 -4.186970390815 -53.449423440035 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 -682.0611 -681.7055 -681.4982 -532.5043 -531.6886 -531.6485 -531.0662 -531.0615 -530.4037 -192.1224 -35.7361 -34.5257 -34.2991 -32.8568 -32.1663 -31.5098 -31.0280 -30.8600 -30.1550 -18.1864 -17.9707 -17.5316 -17.4475 -17.2507 -17.0266 -16.5785 -16.5666 -16.0853 -15.3220 -15.1473 -13.9119 -13.7455 -13.3613 -13.1531 -12.9703 -12.9167 -12.7852 -12.3895 -12.1763 -12.0582 -11.6300 -11.3826 -11.3612 -10.9765 -10.7915 -10.2982 2.8925 3.3445 3.8497 4.3500 4.4804 5.4985 6.0271 6.2379 6.4597 6.7772 7.2021 8.1582 8.8571 9.1198 9.7140 9.7756 10.3421 12.0765 12.9599 13.4752 14.8031 20.7088 20.9598 21.4023 22.4992 22.6689 23.1995 23.7515 23.9154 24.3645 24.6214 25.4687 25.6703 25.8157 26.0848 26.4878 27.0644 27.4105 27.8886 28.1316 28.4450 29.4873 29.9304 30.3086 30.9261 31.0064 31.2469 31.5606 31.6928 32.0746 32.1691 32.4233 32.5743 32.9399 33.6690 33.8047 34.4893 34.6734 35.2488 35.7318 36.2254 36.5685 37.1863 37.7705 38.1847 39.7256 40.0383 41.0175 42.6339 44.7784 45.6193 45.8633 46.4108 46.5597 46.6319 46.8047 46.9764 47.2130 47.4422 47.4760 47.7762 47.8406 47.8586 48.0665 48.4277 48.6687 48.8619 48.9174 49.2111 49.4449 49.8979 50.2595 51.4224 52.0258 52.4509 52.7851 53.6248 56.3706 62.7125 64.5828 64.6958 64.9537 65.4169 66.2560 67.0174 68.0312 70.3139 71.6115 72.0673 72.1828 72.9499 73.9818 75.8269 77.8552 78.7318 79.4324 83.2903 86.6693 88.7823 88.9959 270.6401 687.4670 688.4875 690.8397 694.0534 696.1080 697.8967 889.7752 890.6588 898.4068 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 0.705444 -0.405740 -0.432044 -0.397530 -0.758413 0.530429 0.527814 0.498902 0.487473 0.482652 -0.836174 0.533708 -0.901688 0.512931 0.535276 0.511591 -0.856028 0.487670 -0.846353 0.503403 -0.858320 0.487223 0.487778 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 4.2946 9.4057 9.4320 9.3975 8.7584 0.4696 0.4722 0.5011 0.5125 0.5173 8.8362 0.4663 8.9017 0.4871 0.4647 0.4884 8.8560 0.5123 8.8464 0.4966 8.8583 0.5128 0.5122 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 0.7054 -0.4057 -0.4320 -0.3975 -0.7584 0.5304 0.5278 0.4989 0.4875 0.4827 -0.8362 0.5337 -0.9017 0.5129 0.5353 0.5116 -0.8560 0.4877 -0.8464 0.5034 -0.8583 0.4872 0.4878 3.6464 0.9918 0.9755 1.0034 1.8904 0.7425 0.7117 0.7495 0.7473 0.7588 1.7889 0.7381 1.6902 0.7638 0.7255 0.7646 1.7262 0.7471 1.7570 0.7332 1.7228 0.7476 0.7427 3.6464 0.9918 0.9755 1.0034 1.8904 0.7425 0.7117 0.7495 0.7473 0.7588 1.7889 0.7381 1.6902 0.7638 0.7255 0.7646 1.7262 0.7471 1.7570 0.7332 1.7228 0.7476 0.7427 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9053 0.7795 0.9731 0.9174 0.1529 0.2039 0.7319 0.5316 0.7104 0.7157 0.7477 0.7415 0.5808 0.4495 0.5460 0.5497 0.2160 0.2773 0.2142 0.7476 0.7332 0.7484 0 1 0 2 0 3 0 4 2 11 4 5 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 -0.007547010 -782.099384765214 -7.35634 6.99875 -0.35759 6.48299 -5.52137 0.96162 8.82201 -6.90248 1.91952 2.17650 5.53223 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:.406,-.578,-1.1587;.0093,-1.2746,-.0127;1.2645,.5035,-.7427;1.1606,-1.4032,-1.9881;-.7768,-.066,-1.8134;-1.9138,.5902,-1.0615;3.9846,-.1675,.3954;1.4842,-2.2854,1.4654;-2.9115,3.7821,.4399;-1.7115,-.5164,1.7827;3.1563,-.0744,.8906;2.4529,.2059,.2422;-2.7124,.9688,-.5418;-2.6442,1.9888,-.4924;2.8632,-1.0516,1.2748;-2.6685,.5842,.4046;-2.5809,3.5087,-.424;-3.2181,3.8693,-1.0512;2.4102,-2.2338,1.7412;2.8522,-2.9478,1.2635;-2.5496,-.0391,1.793;-3.2193,-.7297,1.8654;-.5843,.4302,-2.6168; 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 659.3861534696 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 2.051e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.031 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:.406,-.578,-1.1587;.0093,-1.2746,-.0127;1.2645,.5035,-.7427;1.1606,-1.4032,-1.9881;-.7768,-.066,-1.8134;-1.9138,.5902,-1.0615;3.9846,-.1675,.3954;1.4842,-2.2854,1.4654;-2.9115,3.7821,.4399;-1.7115,-.5164,1.7827;3.1563,-.0744,.8906;2.4529,.2059,.2422;-2.7124,.9688,-.5418;-2.6442,1.9888,-.4924;2.8632,-1.0516,1.2748;-2.6685,.5842,.4046;-2.5809,3.5087,-.424;-3.2181,3.8693,-1.0512;2.4102,-2.2338,1.7412;2.8522,-2.9478,1.2635;-2.5496,-.0391,1.793;-3.2193,-.7297,1.8654;-.5843,.4302,-2.6168; 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 1054.3356 GEPOL Surface-area 792.8195 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16220714 659.38615347 -1441.54836061 -2384.46922019 942.92085958 -0.15305673 -1559.40520960 777.24300246 2.00632904 45.999995989336 45.999995989336 91.999991978671 -49.263799097624 -4.187143835397 -53.450942933021 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 -682.0679 -681.7103 -681.5017 -532.4968 -531.6862 -531.6445 -531.0645 -531.0603 -530.4067 -192.1276 -35.7402 -34.5307 -34.3026 -32.8617 -32.1722 -31.5169 -31.0311 -30.8630 -30.1612 -18.1959 -17.9763 -17.5439 -17.4533 -17.2548 -17.0382 -16.5836 -16.5663 -16.0890 -15.3247 -15.1502 -13.9189 -13.7472 -13.3632 -13.1574 -12.9735 -12.9190 -12.7870 -12.3896 -12.1797 -12.0621 -11.6346 -11.3825 -11.3614 -10.9789 -10.7915 -10.3019 2.8993 3.3493 3.8526 4.3622 4.4824 5.5054 6.0316 6.2449 6.4720 6.7864 7.2068 8.1726 8.8691 9.1101 9.7318 9.7976 10.3449 12.0761 12.9683 13.4685 14.7960 20.6994 20.9515 21.3637 22.4997 22.6620 23.2002 23.7514 23.9207 24.3749 24.6228 25.4637 25.6673 25.8227 26.0907 26.4905 27.0726 27.4083 27.8928 28.1333 28.4392 29.5080 29.9279 30.3023 30.9250 31.0104 31.2514 31.5574 31.7068 32.0805 32.1753 32.4239 32.5751 32.9369 33.6718 33.8106 34.4958 34.6828 35.2580 35.7347 36.2321 36.5685 37.1868 37.7847 38.2174 39.7647 40.0851 41.0037 42.6686 44.7719 45.6126 45.8645 46.4017 46.5573 46.6293 46.7985 46.9740 47.2125 47.4437 47.4853 47.7773 47.8426 47.8603 48.0685 48.4259 48.6686 48.8535 48.9136 49.2055 49.4415 49.9080 50.2560 51.4219 52.0226 52.4527 52.7994 53.6341 56.3592 62.7166 64.6150 64.7037 64.9603 65.4077 66.2539 67.0340 68.0411 70.3132 71.6493 72.0836 72.1868 72.9595 74.0000 75.9012 77.8830 78.7510 79.5408 83.2964 86.6644 88.7771 88.9886 270.6300 687.4740 688.5313 690.8457 694.0573 696.0864 697.9028 889.7776 890.6517 898.3985 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 0.705795 -0.406234 -0.431965 -0.397270 -0.758048 0.530466 0.527654 0.499002 0.487354 0.482691 -0.836358 0.533574 -0.901725 0.512991 0.535259 0.511716 -0.856146 0.487541 -0.846565 0.503409 -0.858323 0.487337 0.487845 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 4.2942 9.4062 9.4320 9.3973 8.7580 0.4695 0.4723 0.5010 0.5126 0.5173 8.8364 0.4664 8.9017 0.4870 0.4647 0.4883 8.8561 0.5125 8.8466 0.4966 8.8583 0.5127 0.5122 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 0.7058 -0.4062 -0.4320 -0.3973 -0.7580 0.5305 0.5277 0.4990 0.4874 0.4827 -0.8364 0.5336 -0.9017 0.5130 0.5353 0.5117 -0.8561 0.4875 -0.8466 0.5034 -0.8583 0.4873 0.4878 3.6457 0.9913 0.9755 1.0038 1.8910 0.7426 0.7118 0.7498 0.7474 0.7588 1.7887 0.7382 1.6900 0.7640 0.7255 0.7644 1.7259 0.7472 1.7569 0.7332 1.7229 0.7475 0.7426 3.6457 0.9913 0.9755 1.0038 1.8910 0.7426 0.7118 0.7498 0.7474 0.7588 1.7887 0.7382 1.6900 0.7640 0.7255 0.7644 1.7259 0.7472 1.7569 0.7332 1.7229 0.7475 0.7426 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9034 0.7795 0.9735 0.9181 0.1530 0.2038 0.7318 0.5316 0.7105 0.7147 0.7479 0.7413 0.5808 0.4492 0.5465 0.5492 0.2156 0.2777 0.2146 0.7477 0.7332 0.7483 0 1 0 2 0 3 0 4 2 11 4 5 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 -0.007554381 -782.099376366237 -7.34551 6.99307 -0.35244 6.53405 -5.55932 0.97473 8.81226 -6.89851 1.91375 2.17641 5.53199 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:.4053,-.5806,-1.1588;.0086,-1.2764,-.0121;1.2634,.5016,-.7438;1.1601,-1.4064,-1.9875;-.7777,-.0692,-1.8135;-1.9126,.5903,-1.0609;3.9844,-.1632,.3957;1.4832,-2.2827,1.4647;-2.9089,3.7837,.4418;-1.7125,-.5197,1.7809;3.1554,-.0721,.8906;2.4518,.2086,.242;-2.7108,.9699,-.5415;-2.642,1.9898,-.4914;2.8625,-1.051,1.2713;-2.669,.5837,.4046;-2.578,3.5105,-.422;-3.2151,3.8712,-1.0494;2.4092,-2.2308,1.7413;2.8518,-2.946,1.2655;-2.5504,-.0419,1.7913;-3.2205,-.7321,1.8632;-.585,.4269,-2.617; 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 659.4276316558 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 2.050e-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 0.015 sec Total time needed 0.021 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:.4053,-.5806,-1.1588;.0086,-1.2764,-.0121;1.2634,.5016,-.7438;1.1601,-1.4064,-1.9875;-.7777,-.0692,-1.8135;-1.9126,.5903,-1.0609;3.9844,-.1632,.3957;1.4832,-2.2827,1.4647;-2.9089,3.7837,.4418;-1.7125,-.5197,1.7809;3.1554,-.0721,.8906;2.4518,.2086,.242;-2.7108,.9699,-.5415;-2.642,1.9898,-.4914;2.8625,-1.051,1.2713;-2.669,.5837,.4046;-2.578,3.5105,-.422;-3.2151,3.8712,-1.0494;2.4092,-2.2308,1.7413;2.8518,-2.946,1.2655;-2.5504,-.0419,1.7913;-3.2205,-.7321,1.8632;-.585,.4269,-2.617; 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 1619 GEPOL Volume 1054.3295 GEPOL Surface-area 792.7076 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16223171 659.42763166 -1441.58986336 -2384.55000743 942.96014406 -0.15303464 -1559.39968917 777.23745747 2.00633625 45.999995765068 45.999995765068 91.999991530136 -49.263249191751 -4.187122380067 -53.450371571818 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 -682.0678 -681.7104 -681.5035 -532.4902 -531.6843 -531.6427 -531.0650 -531.0578 -530.4066 -192.1282 -35.7406 -34.5311 -34.3038 -32.8546 -32.1694 -31.5136 -31.0290 -30.8611 -30.1618 -18.1912 -17.9707 -17.5442 -17.4516 -17.2534 -17.0365 -16.5836 -16.5630 -16.0893 -15.3253 -15.1502 -13.9150 -13.7437 -13.3615 -13.1575 -12.9721 -12.9176 -12.7866 -12.3879 -12.1799 -12.0623 -11.6357 -11.3830 -11.3622 -10.9784 -10.7907 -10.3024 2.8997 3.3498 3.8520 4.3612 4.4819 5.5049 6.0315 6.2458 6.4707 6.7853 7.2070 8.1739 8.8655 9.1195 9.7257 9.7902 10.3483 12.0775 12.9698 13.4670 14.7937 20.6933 20.9543 21.3775 22.5000 22.6640 23.1973 23.7514 23.9188 24.3769 24.6219 25.4600 25.6681 25.8221 26.0904 26.4892 27.0770 27.4059 27.8917 28.1321 28.4348 29.5056 29.9247 30.3021 30.9284 31.0114 31.2524 31.5570 31.7041 32.0778 32.1758 32.4182 32.5711 32.9351 33.6699 33.8120 34.4940 34.6800 35.2570 35.7369 36.2326 36.5674 37.1863 37.7835 38.2273 39.7707 40.0966 40.9944 42.6685 44.7747 45.6152 45.8703 46.4015 46.5628 46.6305 46.7979 46.9715 47.2134 47.4455 47.4876 47.7774 47.8446 47.8620 48.0720 48.4296 48.6696 48.8534 48.9143 49.2119 49.4399 49.9132 50.2644 51.4238 52.0222 52.4520 52.7949 53.6343 56.3604 62.7205 64.6160 64.7012 64.9572 65.4030 66.2570 67.0417 68.0467 70.3091 71.6393 72.0805 72.1823 72.9558 73.9959 75.8962 77.8659 78.7417 79.5299 83.2986 86.6622 88.7764 88.9864 270.6317 687.4740 688.5318 690.8419 694.0559 696.1128 697.9002 889.7755 890.6513 898.3988 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 0.705753 -0.406386 -0.431889 -0.397157 -0.757929 0.530479 0.527565 0.499032 0.487264 0.482718 -0.836351 0.533429 -0.901733 0.512978 0.535202 0.511797 -0.856164 0.487507 -0.846501 0.503458 -0.858307 0.487381 0.487855 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 4.2942 9.4064 9.4319 9.3972 8.7579 0.4695 0.4724 0.5010 0.5127 0.5173 8.8364 0.4666 8.9017 0.4870 0.4648 0.4882 8.8562 0.5125 8.8465 0.4965 8.8583 0.5126 0.5121 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 0.7058 -0.4064 -0.4319 -0.3972 -0.7579 0.5305 0.5276 0.4990 0.4873 0.4827 -0.8364 0.5334 -0.9017 0.5130 0.5352 0.5118 -0.8562 0.4875 -0.8465 0.5035 -0.8583 0.4874 0.4879 3.6457 0.9912 0.9755 1.0040 1.8911 0.7425 0.7119 0.7499 0.7475 0.7588 1.7887 0.7383 1.6900 0.7640 0.7255 0.7643 1.7258 0.7472 1.7570 0.7332 1.7230 0.7475 0.7426 3.6457 0.9912 0.9755 1.0040 1.8911 0.7425 0.7119 0.7499 0.7475 0.7588 1.7887 0.7383 1.6900 0.7640 0.7255 0.7643 1.7258 0.7472 1.7570 0.7332 1.7230 0.7475 0.7426 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9028 0.7796 0.9737 0.9183 0.1529 0.2038 0.7318 0.5316 0.7106 0.7144 0.7480 0.7412 0.5811 0.4488 0.5467 0.5489 0.2154 0.2780 0.2147 0.7478 0.7332 0.7482 0 1 0 2 0 3 0 4 2 11 4 5 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 -0.007555121 -782.099379303883 -7.33905 6.98711 -0.35194 6.55471 -5.57566 0.97905 8.81110 -6.89897 1.91213 2.17684 5.53310 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:.4053,-.5806,-1.1588;.0086,-1.2764,-.0121;1.2634,.5016,-.7438;1.1601,-1.4064,-1.9875;-.7777,-.0692,-1.8135;-1.9126,.5903,-1.0609;3.9844,-.1632,.3957;1.4832,-2.2827,1.4647;-2.9089,3.7837,.4418;-1.7125,-.5197,1.7809;3.1554,-.0721,.8906;2.4518,.2086,.242;-2.7108,.9699,-.5415;-2.642,1.9898,-.4914;2.8625,-1.051,1.2713;-2.669,.5837,.4046;-2.578,3.5105,-.422;-3.2151,3.8712,-1.0494;2.4092,-2.2308,1.7413;2.8518,-2.946,1.2655;-2.5504,-.0419,1.7913;-3.2205,-.7321,1.8632;-.585,.4269,-2.617; 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 659.4276316558 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 2.050e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.036 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:.4053,-.5806,-1.1588;.0086,-1.2764,-.0121;1.2634,.5016,-.7438;1.1601,-1.4064,-1.9875;-.7777,-.0692,-1.8135;-1.9126,.5903,-1.0609;3.9844,-.1632,.3957;1.4832,-2.2827,1.4647;-2.9089,3.7837,.4418;-1.7125,-.5197,1.7809;3.1554,-.0721,.8906;2.4518,.2086,.242;-2.7108,.9699,-.5415;-2.642,1.9898,-.4914;2.8625,-1.051,1.2713;-2.669,.5837,.4046;-2.578,3.5105,-.422;-3.2151,3.8712,-1.0494;2.4092,-2.2308,1.7413;2.8518,-2.946,1.2655;-2.5504,-.0419,1.7913;-3.2205,-.7321,1.8632;-.585,.4269,-2.617; 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 1619 GEPOL Volume 1054.3295 GEPOL Surface-area 792.7076 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16224787 659.42763166 -1441.58987953 -2384.55101393 942.96113441 -0.15303463 -1559.40077741 777.23852954 2.00633489 45.999995765033 45.999995765033 91.999991530065 -49.263279405756 -4.187123567361 -53.450402973117 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 -682.0678 -681.7105 -681.5032 -532.4944 -531.6854 -531.6456 -531.0655 -531.0591 -530.4070 -192.1281 -35.7407 -34.5311 -34.3038 -32.8559 -32.1699 -31.5148 -31.0293 -30.8614 -30.1620 -18.1920 -17.9718 -17.5446 -17.4520 -17.2537 -17.0375 -16.5839 -16.5633 -16.0894 -15.3254 -15.1502 -13.9158 -13.7441 -13.3624 -13.1579 -12.9725 -12.9179 -12.7867 -12.3882 -12.1800 -12.0624 -11.6357 -11.3836 -11.3630 -10.9788 -10.7911 -10.3026 2.8993 3.3496 3.8518 4.3608 4.4817 5.5046 6.0313 6.2455 6.4704 6.7850 7.2069 8.1737 8.8652 9.1189 9.7254 9.7898 10.3480 12.0775 12.9697 13.4670 14.7936 20.6929 20.9541 21.3770 22.4997 22.6638 23.1968 23.7512 23.9185 24.3764 24.6217 25.4594 25.6679 25.8216 26.0902 26.4890 27.0767 27.4057 27.8911 28.1319 28.4345 29.5048 29.9244 30.3019 30.9280 31.0111 31.2520 31.5568 31.7034 32.0774 32.1756 32.4178 32.5708 32.9351 33.6697 33.8119 34.4939 34.6798 35.2568 35.7367 36.2324 36.5673 37.1863 37.7833 38.2272 39.7705 40.0964 40.9942 42.6683 44.7745 45.6145 45.8695 46.4011 46.5622 46.6302 46.7976 46.9708 47.2131 47.4453 47.4868 47.7772 47.8443 47.8617 48.0714 48.4294 48.6694 48.8532 48.9141 49.2112 49.4394 49.9129 50.2639 51.4234 52.0220 52.4518 52.7947 53.6341 56.3603 62.7204 64.6151 64.7010 64.9570 65.4029 66.2569 67.0415 68.0460 70.3090 71.6385 72.0802 72.1821 72.9556 73.9957 75.8954 77.8655 78.7414 79.5290 83.2985 86.6622 88.7764 88.9864 270.6317 687.4732 688.5289 690.8411 694.0554 696.1095 697.8993 889.7754 890.6514 898.3988 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 0.705756 -0.406391 -0.431886 -0.397153 -0.757932 0.530483 0.527582 0.499049 0.487267 0.482721 -0.836408 0.533439 -0.901745 0.512979 0.535217 0.511811 -0.856179 0.487509 -0.846536 0.503482 -0.858314 0.487389 0.487858 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 4.2942 9.4064 9.4319 9.3972 8.7579 0.4695 0.4724 0.5010 0.5127 0.5173 8.8364 0.4666 8.9017 0.4870 0.4648 0.4882 8.8562 0.5125 8.8465 0.4965 8.8583 0.5126 0.5121 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 0.7058 -0.4064 -0.4319 -0.3972 -0.7579 0.5305 0.5276 0.4990 0.4873 0.4827 -0.8364 0.5334 -0.9017 0.5130 0.5352 0.5118 -0.8562 0.4875 -0.8465 0.5035 -0.8583 0.4874 0.4879 3.6457 0.9912 0.9756 1.0040 1.8911 0.7425 0.7119 0.7499 0.7475 0.7588 1.7886 0.7383 1.6900 0.7640 0.7254 0.7643 1.7258 0.7472 1.7569 0.7332 1.7230 0.7475 0.7425 3.6457 0.9912 0.9756 1.0040 1.8911 0.7425 0.7119 0.7499 0.7475 0.7588 1.7886 0.7383 1.6900 0.7640 0.7254 0.7643 1.7258 0.7472 1.7569 0.7332 1.7230 0.7475 0.7425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9028 0.7796 0.9737 0.9183 0.1529 0.2038 0.7318 0.5316 0.7106 0.7144 0.7479 0.7412 0.5811 0.4488 0.5467 0.5489 0.2154 0.2780 0.2148 0.7478 0.7331 0.7482 0 1 0 2 0 3 0 4 2 11 4 5 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 -0.007555121 -782.099395466915 -7.33905 6.98706 -0.35199 6.55471 -5.57579 0.97892 8.81110 -6.89897 1.91213 2.17679 5.53296