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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0188,-.9413,.2013;-1.3171,-1.188,-.0702;.3776,-1.5074,1.4157;.8306,-1.4128,-.8168;.2378,.5553,.3146;.8559,.9902,-.3746;-.5954,1.1339,.4578;2.6934,1.4982,-1.0529;-1.854,1.9589,.6521;-2.0934,1.9064,1.5832;-2.5368,1.4504,.2025;1.7982,1.6176,-1.3884;1.745,1.0212,-2.1377; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 351.7949392133 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 2.142e-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 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0188,-.9413,.2013;-1.3171,-1.188,-.0702;.3776,-1.5074,1.4157;.8306,-1.4128,-.8168;.2378,.5553,.3146;.8559,.9902,-.3746;-.5954,1.1339,.4578;2.6934,1.4982,-1.0529;-1.854,1.9589,.6521;-2.0934,1.9064,1.5832;-2.5368,1.4504,.2025;1.7982,1.6176,-1.3884;1.745,1.0212,-2.1377; 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 927 GEPOL Volume 705.8837 GEPOL Surface-area 527.1568 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -552.85743669 351.79493921 -904.65237590 -1469.11118912 564.45881322 -0.05635929 -1102.39251093 549.53507424 2.00604577 31.000005220906 31.000005220906 62.000010441812 -34.204391935647 -2.843951050769 -37.048342986416 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6198 -681.6156 -681.5015 -531.3067 -531.0515 -531.0479 -192.2455 -35.6863 -34.3977 -34.3037 -31.6764 -31.0670 -30.7195 -17.7261 -17.5645 -16.6020 -16.5768 -16.0214 -15.3032 -15.0548 -13.5536 -13.0624 -12.9613 -12.7518 -12.4746 -12.1412 -11.9620 -11.4821 -11.2429 -10.9072 -10.7255 3.4441 3.8299 5.8086 6.0697 6.4117 7.0527 7.1478 7.5488 9.6287 9.8901 11.1462 13.0616 13.7007 14.9842 22.3224 22.8325 22.9383 23.8788 25.6327 25.7246 26.2508 27.2926 27.6572 29.0472 29.8815 30.2551 30.8227 31.2341 31.6172 31.9500 32.5831 32.6410 32.6989 33.3253 34.2001 34.4472 34.7096 35.2551 35.3474 35.8401 36.2731 36.5745 37.4350 37.5361 39.1783 40.1321 45.0354 45.4979 45.6316 47.2373 47.3276 47.7223 47.8162 47.8696 48.2529 49.0844 49.2358 49.4756 50.0126 51.0077 51.8255 52.3291 54.3460 55.4763 59.5866 64.7291 65.0613 65.8311 66.5928 70.1267 70.2341 72.3174 72.4194 75.7435 79.7013 81.4018 87.8485 88.6663 88.7646 270.0696 688.0801 691.1764 697.8427 890.4398 890.5300 898.7063 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.707446 -0.395810 -0.392049 -0.397169 -0.818527 0.529580 0.529560 0.487561 -0.855266 0.487773 0.486287 -0.855495 0.486109 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2926 9.3958 9.3920 9.3972 8.8185 0.4704 0.4704 0.5124 8.8553 0.5122 0.5137 8.8555 0.5139 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7074 -0.3958 -0.3920 -0.3972 -0.8185 0.5296 0.5296 0.4876 -0.8553 0.4878 0.4863 -0.8555 0.4861 3.6608 1.0056 1.0078 1.0016 1.8173 0.7417 0.7414 0.7473 1.7311 0.7470 0.7504 1.7307 0.7503 3.6608 1.0056 1.0078 1.0016 1.8173 0.7417 0.7414 0.7473 1.7311 0.7470 0.7504 1.7307 0.7503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9651 0.9787 0.9609 0.7205 0.5230 0.5236 0.2131 0.2125 0.7478 0.7476 0.7459 0.7462 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 8 7 11 8 9 8 10 11 12 -0.003898068 -552.817267293800 0.13422 -0.18835 -0.05413 12.33136 -9.70241 2.62895 -1.96091 1.40271 -0.55820 2.68810 6.83261 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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0186,-.9449,.2067;-1.3184,-1.1866,-.0695;.3703,-1.5043,1.4269;.8313,-1.4256,-.8074;.2368,.5522,.3114;.8553,.9806,-.3803;-.5972,1.1291,.4456;2.6958,1.5047,-1.0484;-1.8542,1.9533,.6573;-2.0884,1.8989,1.5915;-2.5545,1.4665,.2054;1.7998,1.616,-1.3885;1.7653,1.0424,-2.164; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 351.5150126406 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 2.152e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0186,-.9449,.2067;-1.3184,-1.1866,-.0695;.3703,-1.5043,1.4269;.8313,-1.4256,-.8074;.2368,.5522,.3114;.8553,.9806,-.3803;-.5972,1.1291,.4456;2.6958,1.5047,-1.0484;-1.8542,1.9533,.6573;-2.0884,1.8989,1.5915;-2.5545,1.4665,.2054;1.7998,1.616,-1.3885;1.7653,1.0424,-2.164; 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 922 GEPOL Volume 706.3534 GEPOL Surface-area 528.5320 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -552.85758493 351.51501264 -904.37259758 -1468.62481920 564.25222162 -0.05650308 -1102.37286904 549.51528410 2.00608227 31.000003249828 31.000003249828 62.000006499656 -34.201710521389 -2.843662225698 -37.045372747087 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6253 -681.6072 -681.5097 -531.3043 -531.0709 -531.0657 -192.2527 -35.6786 -34.3905 -34.3050 -31.6693 -31.0242 -30.6976 -17.7274 -17.5802 -16.5649 -16.5498 -16.0156 -15.3019 -15.0504 -13.5596 -13.0418 -12.9569 -12.7429 -12.4619 -12.1380 -11.9584 -11.4844 -11.2367 -10.9097 -10.7211 3.4263 3.8032 5.8009 6.0426 6.3999 7.0473 7.1208 7.5094 9.6333 9.9044 11.1319 13.0460 13.6846 14.9566 22.3767 22.8328 22.9321 23.8505 25.6120 25.7050 26.2134 27.2915 27.6409 29.0110 29.8811 30.2352 30.8771 31.3249 31.5369 31.9023 32.5826 32.6418 32.6905 33.3062 34.0755 34.4372 34.7041 35.2409 35.3196 35.8244 36.3165 36.5638 37.4305 37.5044 39.1077 40.1141 45.0588 45.4674 45.5731 47.2364 47.3547 47.7560 47.8151 47.8775 48.2674 49.0334 49.2545 49.4750 50.0212 51.0045 51.8174 52.3387 54.3689 55.4630 59.5699 64.6697 65.0100 65.8362 66.5688 70.1488 70.2431 72.1689 72.2657 75.7749 79.7095 81.3928 87.8279 88.6447 88.7120 270.0450 687.9979 691.1302 697.8634 890.4042 890.5068 898.6922 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.708329 -0.396995 -0.392344 -0.397479 -0.817944 0.530122 0.530014 0.487621 -0.855978 0.487855 0.486521 -0.856414 0.486692 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2917 9.3970 9.3923 9.3975 8.8179 0.4699 0.4700 0.5124 8.8560 0.5121 0.5135 8.8564 0.5133 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7083 -0.3970 -0.3923 -0.3975 -0.8179 0.5301 0.5300 0.4876 -0.8560 0.4879 0.4865 -0.8564 0.4867 3.6600 1.0038 1.0077 1.0015 1.8183 0.7414 0.7410 0.7472 1.7297 0.7470 0.7501 1.7291 0.7497 3.6600 1.0038 1.0077 1.0015 1.8183 0.7414 0.7410 0.7472 1.7297 0.7470 0.7501 1.7291 0.7497 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9636 0.9784 0.9612 0.7212 0.5233 0.5242 0.2120 0.2112 0.7475 0.7474 0.7459 0.7462 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 8 7 11 8 9 8 10 11 12 -0.003886954 -552.817481627578 0.15127 -0.19037 -0.03910 12.36819 -9.70431 2.66387 -2.01966 1.42405 -0.59561 2.72993 6.93893 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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0164,-.9497,.2117;-1.3217,-1.1908,-.0656;.364,-1.4992,1.4379;.829,-1.4416,-.7974;.2357,.548,.3041;.8528,.9705,-.392;-.5994,1.1221,.4358;2.697,1.5146,-1.0425;-1.8535,1.9499,.661;-2.0796,1.8906,1.5976;-2.5695,1.4845,.2091;1.8021,1.6179,-1.3894;1.7873,1.0655,-2.1839; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 351.1888025237 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 2.159e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0164,-.9497,.2117;-1.3217,-1.1908,-.0656;.364,-1.4992,1.4379;.829,-1.4416,-.7974;.2357,.548,.3041;.8528,.9705,-.392;-.5994,1.1221,.4358;2.697,1.5146,-1.0425;-1.8535,1.9499,.661;-2.0796,1.8906,1.5976;-2.5695,1.4845,.2091;1.8021,1.6179,-1.3894;1.7873,1.0655,-2.1839; 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 926 GEPOL Volume 707.0793 GEPOL Surface-area 529.8486 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -552.85753250 351.18880252 -904.04633503 -1468.01914813 563.97281310 -0.05673180 -1102.35929594 549.50176344 2.00610693 31.000001740150 31.000001740150 62.000003480300 -34.200187060108 -2.843458663340 -37.043645723448 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6275 -681.6009 -681.5137 -531.3125 -531.0674 -531.0608 -192.2584 -35.6726 -34.3847 -34.3038 -31.6680 -30.9987 -30.6865 -17.7273 -17.5998 -16.5500 -16.5263 -16.0111 -15.2996 -15.0467 -13.5617 -13.0261 -12.9536 -12.7368 -12.4505 -12.1353 -11.9559 -11.4845 -11.2349 -10.9114 -10.7179 3.4182 3.7917 5.8059 6.0331 6.3915 7.0436 7.1061 7.4708 9.6275 9.9199 11.1160 13.0339 13.6703 14.9389 22.4133 22.8167 22.9431 23.8329 25.6088 25.6929 26.2074 27.3032 27.6380 28.9845 29.8895 30.2069 30.9423 31.4226 31.4751 31.8639 32.5791 32.6355 32.6755 33.2825 33.9582 34.4247 34.6982 35.2324 35.2959 35.7921 36.3587 36.5571 37.4286 37.4871 39.0682 40.1041 45.0545 45.4558 45.5483 47.2329 47.3679 47.7763 47.8181 47.8835 48.2866 49.0085 49.2700 49.4724 50.0151 51.0034 51.8053 52.3411 54.3692 55.4571 59.5604 64.6581 64.9991 65.8337 66.5446 70.1645 70.2669 72.0822 72.2039 75.7548 79.6724 81.3737 87.7900 88.6320 88.6843 270.0233 687.9509 691.1045 697.8666 890.3800 890.4909 898.6757 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.708981 -0.398068 -0.392539 -0.397578 -0.817650 0.530569 0.530451 0.487509 -0.856271 0.487756 0.486578 -0.856565 0.486827 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2910 9.3981 9.3925 9.3976 8.8177 0.4694 0.4695 0.5125 8.8563 0.5122 0.5134 8.8566 0.5132 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7090 -0.3981 -0.3925 -0.3976 -0.8177 0.5306 0.5305 0.4875 -0.8563 0.4878 0.4866 -0.8566 0.4868 3.6595 1.0024 1.0076 1.0014 1.8187 0.7411 0.7407 0.7473 1.7289 0.7470 0.7500 1.7285 0.7494 3.6595 1.0024 1.0076 1.0014 1.8187 0.7411 0.7407 0.7473 1.7289 0.7470 0.7500 1.7285 0.7494 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9624 0.9782 0.9615 0.7219 0.5231 0.5246 0.2115 0.2103 0.7475 0.7474 0.7461 0.7465 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 8 7 11 8 9 8 10 11 12 -0.003875059 -552.817524530558 0.17926 -0.20184 -0.02258 12.41661 -9.71800 2.69862 -2.07829 1.45239 -0.62589 2.77034 7.04164 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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0141,-.9529,.2141;-1.3244,-1.1948,-.0631;.3592,-1.494,1.445;.8268,-1.4532,-.7908;.2347,.5454,.2963;.852,.9664,-.4006;-.601,1.1178,.4287;2.6972,1.5228,-1.0388;-1.8526,1.9487,.6642;-2.0735,1.8829,1.6015;-2.5759,1.4957,.2121;1.8039,1.6206,-1.3914;1.8002,1.0771,-2.1907; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 350.9910074895 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 2.162e-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 0.008 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0141,-.9529,.2141;-1.3244,-1.1948,-.0631;.3592,-1.494,1.445;.8268,-1.4532,-.7908;.2347,.5454,.2963;.852,.9664,-.4006;-.601,1.1178,.4287;2.6972,1.5228,-1.0388;-1.8526,1.9487,.6642;-2.0735,1.8829,1.6015;-2.5759,1.4957,.2121;1.8039,1.6206,-1.3914;1.8002,1.0771,-2.1907; 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 926 GEPOL Volume 707.5371 GEPOL Surface-area 530.5575 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -552.85746396 350.99100749 -903.84847145 -1467.63463777 563.78616632 -0.05685222 -1102.35691215 549.49944820 2.00611104 31.000001407209 31.000001407209 62.000002814419 -34.200180364702 -2.843412977529 -37.043593342231 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6280 -681.5970 -681.5153 -531.3184 -531.0520 -531.0508 -192.2621 -35.6705 -34.3826 -34.3028 -31.6684 -30.9966 -30.6879 -17.7293 -17.6086 -16.5502 -16.5293 -16.0096 -15.2987 -15.0457 -13.5598 -13.0199 -12.9523 -12.7349 -12.4450 -12.1353 -11.9554 -11.4841 -11.2325 -10.9125 -10.7165 3.4213 3.7952 5.8173 6.0400 6.3885 7.0413 7.1030 7.4555 9.6228 9.9255 11.1066 13.0277 13.6659 14.9325 22.4255 22.8067 22.9587 23.8251 25.6136 25.6927 26.2209 27.3127 27.6452 28.9805 29.9012 30.1904 30.9828 31.4514 31.4757 31.8489 32.5756 32.6292 32.6710 33.2683 33.9030 34.4149 34.6951 35.2298 35.2827 35.7677 36.3748 36.5559 37.4291 37.4807 39.0751 40.0986 45.0495 45.4543 45.5444 47.2314 47.3687 47.7791 47.8221 47.8825 48.2965 49.0025 49.2754 49.4786 50.0075 51.0071 51.7906 52.3463 54.3494 55.4594 59.5501 64.6836 65.0214 65.8167 66.5336 70.1611 70.2850 72.0924 72.2147 75.7426 79.6482 81.3552 87.7680 88.6288 88.6768 270.0131 687.9450 691.0976 697.8559 890.3706 890.4879 898.6690 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.709333 -0.398518 -0.392640 -0.397425 -0.817788 0.530681 0.530668 0.487410 -0.856248 0.487635 0.486503 -0.856321 0.486710 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2907 9.3985 9.3926 9.3974 8.8178 0.4693 0.4693 0.5126 8.8562 0.5124 0.5135 8.8563 0.5133 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7093 -0.3985 -0.3926 -0.3974 -0.8178 0.5307 0.5307 0.4874 -0.8562 0.4876 0.4865 -0.8563 0.4867 3.6591 1.0017 1.0075 1.0016 1.8184 0.7412 0.7405 0.7473 1.7288 0.7471 0.7500 1.7287 0.7493 3.6591 1.0017 1.0075 1.0016 1.8184 0.7412 0.7405 0.7473 1.7288 0.7471 0.7500 1.7287 0.7493 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9619 0.9780 0.9620 0.7218 0.5229 0.5248 0.2115 0.2097 0.7476 0.7475 0.7463 0.7468 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 8 7 11 8 9 8 10 11 12 -0.003868282 -552.817537540887 0.20275 -0.21249 -0.00974 12.44670 -9.73135 2.71535 -2.10994 1.47169 -0.63824 2.78937 7.09002 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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0101,-.958,.217;-1.3287,-1.2017,-.0575;.3532,-1.4855,1.4543;.822,-1.4699,-.7822;.2323,.5411,.2828;.85,.9617,-.414;-.6025,1.1129,.4202;2.6969,1.5352,-1.0327;-1.8504,1.9481,.6688;-2.0657,1.8707,1.6062;-2.5807,1.5105,.2153;1.8064,1.6248,-1.3936;1.8177,1.0926,-2.1982; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 350.7602491616 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 2.161e-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 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0101,-.958,.217;-1.3287,-1.2017,-.0575;.3532,-1.4855,1.4543;.822,-1.4699,-.7822;.2323,.5411,.2828;.85,.9617,-.414;-.6025,1.1129,.4202;2.6969,1.5352,-1.0327;-1.8504,1.9481,.6688;-2.0657,1.8707,1.6062;-2.5807,1.5105,.2153;1.8064,1.6248,-1.3936;1.8177,1.0926,-2.1982; 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 929 GEPOL Volume 708.1521 GEPOL Surface-area 531.4139 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -552.85734108 350.76024916 -903.61759025 -1467.18630256 563.56871231 -0.05701157 -1102.36097782 549.50363674 2.00610315 31.000001565744 31.000001565744 62.000003131488 -34.200983959662 -2.843438396087 -37.044422355749 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6282 -681.5934 -681.5151 -531.3176 -531.0415 -531.0409 -192.2625 -35.6698 -34.3827 -34.3014 -31.6661 -31.0032 -30.6928 -17.7356 -17.6142 -16.5572 -16.5424 -16.0091 -15.2982 -15.0470 -13.5568 -13.0159 -12.9509 -12.7340 -12.4376 -12.1359 -11.9561 -11.4833 -11.2248 -10.9146 -10.7169 3.4280 3.8026 5.8338 6.0521 6.3871 7.0390 7.1056 7.4401 9.6201 9.9333 11.1002 13.0238 13.6730 14.9334 22.4348 22.7888 22.9823 23.8126 25.6176 25.6994 26.2430 27.3216 27.6593 28.9803 29.9191 30.1709 31.0314 31.4308 31.5340 31.8377 32.5692 32.6182 32.6699 33.2487 33.8348 34.3997 34.6914 35.2262 35.2658 35.7337 36.3890 36.5582 37.4282 37.4793 39.1215 40.0956 45.0538 45.4533 45.5525 47.2286 47.3637 47.7808 47.8238 47.8773 48.3075 49.0042 49.2822 49.5031 50.0029 51.0213 51.7698 52.3598 54.3012 55.4727 59.5384 64.7246 65.0596 65.7896 66.5359 70.1575 70.3050 72.1203 72.2482 75.7574 79.6512 81.3323 87.7543 88.6285 88.6843 270.0151 687.9431 691.0869 697.8385 890.3695 890.4921 898.6712 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.709439 -0.398686 -0.392748 -0.397057 -0.818164 0.530795 0.530812 0.487396 -0.856213 0.487508 0.486417 -0.856233 0.486733 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2906 9.3987 9.3927 9.3971 8.8182 0.4692 0.4692 0.5126 8.8562 0.5125 0.5136 8.8562 0.5133 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7094 -0.3987 -0.3927 -0.3971 -0.8182 0.5308 0.5308 0.4874 -0.8562 0.4875 0.4864 -0.8562 0.4867 3.6591 1.0014 1.0074 1.0020 1.8175 0.7412 0.7404 0.7474 1.7287 0.7472 0.7499 1.7286 0.7491 3.6591 1.0014 1.0074 1.0020 1.8175 0.7412 0.7404 0.7474 1.7287 0.7472 0.7499 1.7286 0.7491 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9618 0.9779 0.9627 0.7213 0.5223 0.5251 0.2116 0.2092 0.7477 0.7476 0.7466 0.7470 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 8 7 11 8 9 8 10 11 12 -0.003859618 -552.817530678977 0.24037 -0.23081 0.00956 12.49017 -9.75328 2.73688 -2.15371 1.49851 -0.65520 2.81423 7.15321 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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0089,-.9589,.2168;-1.3298,-1.2036,-.0548;.3539,-1.4845,1.4541;.8195,-1.4717,-.7824;.2311,.54,.2792;.8497,.9623,-.416;-.6018,1.1139,.4207;2.6957,1.5393,-1.0312;-1.8489,1.9494,.67;-2.0667,1.8687,1.6061;-2.5765,1.5111,.2141;1.8058,1.6252,-1.3939;1.8196,1.0913,-2.1963; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 350.7978853071 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 2.156e-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 0.006 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0089,-.9589,.2168;-1.3298,-1.2036,-.0548;.3539,-1.4845,1.4541;.8195,-1.4717,-.7824;.2311,.54,.2792;.8497,.9623,-.416;-.6018,1.1139,.4207;2.6957,1.5393,-1.0312;-1.8489,1.9494,.67;-2.0667,1.8687,1.6061;-2.5765,1.5111,.2141;1.8058,1.6252,-1.3939;1.8196,1.0913,-2.1963; 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 928 GEPOL Volume 708.0831 GEPOL Surface-area 531.4107 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -552.85732566 350.79788531 -903.65521097 -1467.26070011 563.60548914 -0.05703943 -1102.36986024 549.51253458 2.00608683 31.000001429142 31.000001429142 62.000002858284 -34.202011133437 -2.843545440154 -37.045556573591 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6245 -681.5920 -681.5144 -531.3114 -531.0483 -531.0460 -192.2571 -35.6720 -34.3835 -34.3017 -31.6652 -31.0140 -30.6975 -17.7396 -17.6108 -16.5653 -16.5523 -16.0113 -15.2993 -15.0489 -13.5567 -13.0205 -12.9506 -12.7354 -12.4373 -12.1372 -11.9558 -11.4816 -11.2204 -10.9161 -10.7198 3.4311 3.8057 5.8363 6.0558 6.3914 7.0423 7.1099 7.4462 9.6243 9.9329 11.1117 13.0286 13.6874 14.9464 22.4267 22.7841 22.9870 23.8097 25.6177 25.7052 26.2492 27.3205 27.6644 28.9865 29.9228 30.1732 31.0268 31.4385 31.5285 31.8442 32.5671 32.6154 32.6746 33.2476 33.8381 34.3943 34.6917 35.2281 35.2665 35.7305 36.3759 36.5634 37.4306 37.4890 39.1634 40.1004 45.0630 45.4632 45.5746 47.2290 47.3562 47.7777 47.8196 47.8726 48.3052 49.0238 49.2828 49.5202 50.0064 51.0333 51.7677 52.3643 54.2747 55.4850 59.5522 64.7359 65.0730 65.7823 66.5572 70.1616 70.3034 72.1417 72.2671 75.7996 79.7007 81.3406 87.7665 88.6417 88.7033 270.0369 687.9500 691.0881 697.8352 890.3841 890.5040 898.6827 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.708777 -0.398311 -0.392638 -0.396805 -0.818337 0.530823 0.530745 0.487525 -0.856230 0.487544 0.486424 -0.856346 0.486830 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2912 9.3983 9.3926 9.3968 8.8183 0.4692 0.4693 0.5125 8.8562 0.5125 0.5136 8.8563 0.5132 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7088 -0.3983 -0.3926 -0.3968 -0.8183 0.5308 0.5307 0.4875 -0.8562 0.4875 0.4864 -0.8563 0.4868 3.6599 1.0018 1.0075 1.0022 1.8170 0.7411 0.7404 0.7473 1.7288 0.7472 0.7499 1.7286 0.7490 3.6599 1.0018 1.0075 1.0022 1.8170 0.7411 0.7404 0.7473 1.7288 0.7472 0.7499 1.7286 0.7490 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9623 0.9780 0.9630 0.7212 0.5220 0.5251 0.2118 0.2092 0.7476 0.7476 0.7466 0.7469 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 8 7 11 8 9 8 10 11 12 -0.003859599 -552.817530936633 0.24901 -0.23484 0.01417 12.49702 -9.75812 2.73891 -2.15503 1.50067 -0.65436 2.81603 7.15777 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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0089,-.9589,.2168;-1.3298,-1.2036,-.0548;.3539,-1.4845,1.4541;.8195,-1.4717,-.7824;.2311,.54,.2792;.8497,.9623,-.416;-.6018,1.1139,.4207;2.6957,1.5393,-1.0312;-1.8489,1.9494,.67;-2.0667,1.8687,1.6061;-2.5765,1.5111,.2141;1.8058,1.6252,-1.3939;1.8196,1.0913,-2.1963; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 350.7978853071 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 2.156e-02 Time for diagonalization 0.004 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 0.014 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:.0089,-.9589,.2168;-1.3298,-1.2036,-.0548;.3539,-1.4845,1.4541;.8195,-1.4717,-.7824;.2311,.54,.2792;.8497,.9623,-.416;-.6018,1.1139,.4207;2.6957,1.5393,-1.0312;-1.8489,1.9494,.67;-2.0667,1.8687,1.6061;-2.5765,1.5111,.2141;1.8058,1.6252,-1.3939;1.8196,1.0913,-2.1963; 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 928 GEPOL Volume 708.0831 GEPOL Surface-area 531.4107 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -552.85730425 350.79788531 -903.65518956 -1467.25956246 563.60437290 -0.05703949 -1102.36841218 549.51110792 2.00608941 31.000001429384 31.000001429384 62.000002858768 -34.201972242328 -2.843544089014 -37.045516331342 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6246 -681.5914 -681.5131 -531.3112 -531.0424 -531.0416 -192.2568 -35.6718 -34.3835 -34.3012 -31.6643 -31.0118 -30.6959 -17.7394 -17.6104 -16.5635 -16.5506 -16.0111 -15.2990 -15.0488 -13.5556 -13.0193 -12.9502 -12.7349 -12.4367 -12.1368 -11.9557 -11.4814 -11.2196 -10.9149 -10.7179 3.4318 3.8066 5.8370 6.0567 6.3917 7.0427 7.1101 7.4463 9.6248 9.9332 11.1119 13.0288 13.6875 14.9467 22.4272 22.7848 22.9879 23.8099 25.6188 25.7059 26.2505 27.3214 27.6651 28.9869 29.9231 30.1736 31.0279 31.4398 31.5297 31.8453 32.5673 32.6156 32.6748 33.2479 33.8387 34.3944 34.6918 35.2282 35.2666 35.7307 36.3761 36.5634 37.4306 37.4891 39.1637 40.1007 45.0632 45.4633 45.5748 47.2303 47.3577 47.7791 47.8208 47.8741 48.3066 49.0239 49.2840 49.5205 50.0067 51.0337 51.7680 52.3646 54.2754 55.4852 59.5524 64.7373 65.0745 65.7826 66.5574 70.1618 70.3036 72.1431 72.2685 75.8002 79.7012 81.3409 87.7667 88.6417 88.7037 270.0371 687.9537 691.0925 697.8361 890.3850 890.5040 898.6832 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.708770 -0.398306 -0.392630 -0.396809 -0.818357 0.530810 0.530734 0.487504 -0.856175 0.487518 0.486409 -0.856277 0.486808 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2912 9.3983 9.3926 9.3968 8.8184 0.4692 0.4693 0.5125 8.8562 0.5125 0.5136 8.8563 0.5132 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7088 -0.3983 -0.3926 -0.3968 -0.8184 0.5308 0.5307 0.4875 -0.8562 0.4875 0.4864 -0.8563 0.4868 3.6599 1.0019 1.0075 1.0022 1.8170 0.7412 0.7404 0.7473 1.7288 0.7472 0.7499 1.7286 0.7491 3.6599 1.0019 1.0075 1.0022 1.8170 0.7412 0.7404 0.7473 1.7288 0.7472 0.7499 1.7286 0.7491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9623 0.9780 0.9630 0.7212 0.5220 0.5251 0.2118 0.2093 0.7476 0.7477 0.7466 0.7469 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 8 7 11 8 9 8 10 11 12 -0.003859599 -552.817509528134 0.24901 -0.23485 0.01416 12.49702 -9.75808 2.73894 -2.15503 1.50062 -0.65441 2.81607 7.15789