Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.5834,-.4935,-1;-2.7855,.4575,-1.0175;-1.7836,-.5719,-1.5516;-.3413,.3631,1.3695;1.5157,-2.3051,.0956;3.0917,-2.5396,1.8557;-2.7783,2.3408,-1.1814;-3.181,2.8855,-.4966;.2426,1.201,1.331;1.2269,.9308,1.4745;-3.1154,2.6936,-2.0118;.1465,1.5735,.3551;.6428,-2.4164,-.3244;.0171,-2.1243,.3519;-1.2465,-.8752,1.2726;-1.8301,-.7354,.4777;3.0697,-2.0046,1.0543;3.9086,-2.1831,.6143;2.6846,.6163,1.6385;2.9231,.7282,2.568;2.8534,-.3333,1.4419;.0189,-.51,-2.1097;.3126,-.7603,-2.9912;.3477,-1.2112,-1.4975;-.027,1.9933,-1.0207;-.978,2.2135,-1.1056;.0697,1.1414,-1.5033;-1.8324,-.9854,2.0303; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 615.5367301750 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 2.392e-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 0.017 sec Total time needed 0.023 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.5834,-.4935,-1;-2.7855,.4575,-1.0175;-1.7836,-.5719,-1.5516;-.3413,.3631,1.3695;1.5157,-2.3051,.0956;3.0917,-2.5396,1.8557;-2.7783,2.3408,-1.1814;-3.181,2.8855,-.4966;.2426,1.201,1.331;1.2269,.9308,1.4745;-3.1154,2.6936,-2.0118;.1465,1.5735,.3551;.6428,-2.4164,-.3244;.0171,-2.1243,.3519;-1.2465,-.8752,1.2726;-1.8301,-.7354,.4777;3.0697,-2.0046,1.0543;3.9086,-2.1831,.6143;2.6846,.6163,1.6385;2.9231,.7282,2.568;2.8534,-.3333,1.4419;.0189,-.51,-2.1097;.3126,-.7603,-2.9912;.3477,-1.2112,-1.4975;-.027,1.9933,-1.0207;-.978,2.2135,-1.1056;.0697,1.1414,-1.5033;-1.8324,-.9854,2.0303; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1993 GEPOL Volume 1049.9416 GEPOL Surface-area 833.2810 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04600557 615.53673017 -1302.58273574 -2159.93093824 857.34820250 -0.14106117 -1369.64801270 682.60200714 2.00651038 45.000022783918 45.000022783918 90.000045567837 -45.132967278849 -4.027517437169 -49.160484716018 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.3646 -531.0346 -530.8767 -530.6620 -530.6121 -530.4197 -530.3493 -530.1347 -530.0995 -31.8553 -31.0121 -30.8543 -30.6350 -30.4882 -30.3706 -30.1112 -29.9827 -29.7725 -17.2348 -16.9757 -16.5742 -16.5498 -16.4450 -16.3829 -16.2913 -16.1759 -15.8676 -15.7783 -13.8698 -13.6671 -13.3960 -12.7508 -12.4933 -12.2869 -12.2086 -12.0044 -11.5184 -10.7357 -10.7133 -10.6565 -10.4731 -10.3227 -10.2749 -10.0923 -10.0261 2.7287 3.3254 3.9371 4.4939 4.6557 6.0167 6.0975 6.1242 6.1414 6.2974 7.4020 8.1014 8.5244 8.7080 8.9898 9.2399 9.6855 10.0571 10.4131 20.9443 21.4342 21.8111 22.2327 22.7805 23.2654 23.6155 23.7564 23.8286 24.3429 24.6601 24.9925 25.5073 25.5550 26.1381 26.3487 26.9831 27.1492 27.5791 27.7340 27.8886 28.1998 28.3421 29.1170 29.4152 29.6221 29.9631 30.3578 31.1459 31.2586 31.4927 31.8179 32.2564 32.4600 32.6617 32.9741 33.3659 33.8891 33.9805 35.1826 36.0993 36.6810 37.1424 37.7268 38.8895 39.2580 46.0256 46.7829 46.8322 46.9334 47.6823 47.8235 47.9310 47.9609 47.9877 48.0580 48.0888 48.1281 48.1960 48.2851 48.3353 48.3780 48.4614 48.5793 48.6370 48.7019 48.9264 48.9990 49.4410 49.8864 50.2811 51.6526 51.7946 52.4504 52.9175 53.3884 53.6802 53.9383 54.2825 54.2995 54.5546 64.8068 65.0581 68.1824 68.3849 68.6327 69.4078 69.6912 70.2263 72.1243 72.2338 73.2750 73.6266 74.1542 74.3953 74.7332 75.0565 75.5819 78.0626 79.3587 686.3468 687.8924 689.5131 691.4671 693.7189 694.6714 695.5579 696.1408 698.4196 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.926853 0.460498 0.455949 0.504319 0.462516 0.486828 -0.850395 0.483475 -0.911734 0.507387 0.483190 0.503355 -0.925410 0.455537 -0.897736 0.477179 -0.845931 0.487869 -0.901316 0.475409 0.481428 -0.901526 0.470715 0.470924 -0.930042 0.472025 0.472221 0.480117 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9269 0.5395 0.5441 0.4957 0.5375 0.5132 8.8504 0.5165 8.9117 0.4926 0.5168 0.4966 8.9254 0.5445 8.8977 0.5228 8.8459 0.5121 8.9013 0.5246 0.5186 8.9015 0.5293 0.5291 8.9300 0.5280 0.5278 0.5199 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9269 0.4605 0.4559 0.5043 0.4625 0.4868 -0.8504 0.4835 -0.9117 0.5074 0.4832 0.5034 -0.9254 0.4555 -0.8977 0.4772 -0.8459 0.4879 -0.9013 0.4754 0.4814 -0.9015 0.4707 0.4709 -0.9300 0.4720 0.4722 0.4801 1.6261 0.8064 0.8116 0.7738 0.8054 0.7472 1.7475 0.7507 1.6681 0.7688 0.7509 0.7709 1.6224 0.8043 1.6989 0.7974 1.7631 0.7464 1.6682 0.7591 0.7896 1.6828 0.7640 0.8033 1.6440 0.7986 0.8010 0.7555 1.6261 0.8064 0.8116 0.7738 0.8054 0.7472 1.7475 0.7507 1.6681 0.7688 0.7509 0.7709 1.6224 0.8043 1.6989 0.7974 1.7631 0.7464 1.6682 0.7591 0.7896 1.6828 0.7640 0.8033 1.6440 0.7986 0.8010 0.7555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7016 0.6962 0.1850 0.1036 0.1153 0.5568 0.2121 0.6955 0.1104 0.7463 0.7500 0.7503 0.1244 0.5387 0.5106 0.2291 0.2614 0.7195 0.1686 0.6096 0.7525 0.7456 0.1384 0.7590 0.6490 0.7615 0.6324 0.1375 0.6716 0.6601 0 1 0 2 0 15 1 6 2 21 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010739174 -686.976035841373 0.42717 0.39772 0.82488 -0.37160 0.46697 0.09538 0.97403 0.66437 1.63839 1.83681 4.66880 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.5856,-.4937,-.9968;-2.7854,.4579,-1.0183;-1.7876,-.5739,-1.5508;-.3429,.3655,1.3713;1.5187,-2.2966,.0942;3.0934,-2.5427,1.8535;-2.7748,2.341,-1.1822;-3.1757,2.884,-.495;.2427,1.2016,1.3314;1.2271,.9309,1.4705;-3.1147,2.6938,-2.0113;.143,1.5765,.3568;.6486,-2.4216,-.3248;.0168,-2.1201,.3448;-1.2449,-.8754,1.2742;-1.83,-.7351,.4811;3.0681,-2.0029,1.0554;3.9038,-2.1802,.6086;2.684,.6179,1.6447;2.916,.7263,2.5738;2.8523,-.3307,1.4463;.0158,-.513,-2.1115;.307,-.7625,-2.9938;.3477,-1.2143,-1.4993;-.0234,1.9907,-1.0222;-.9736,2.2138,-1.1083;.0724,1.1386,-1.5042;-1.8299,-.9864,2.0317; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 615.4223518132 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 2.393e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.030 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.5856,-.4937,-.9968;-2.7854,.4579,-1.0183;-1.7876,-.5739,-1.5508;-.3429,.3655,1.3713;1.5187,-2.2966,.0942;3.0934,-2.5427,1.8535;-2.7748,2.341,-1.1822;-3.1757,2.884,-.495;.2427,1.2016,1.3314;1.2271,.9309,1.4705;-3.1147,2.6938,-2.0113;.143,1.5765,.3568;.6486,-2.4216,-.3248;.0168,-2.1201,.3448;-1.2449,-.8754,1.2742;-1.83,-.7351,.4811;3.0681,-2.0029,1.0554;3.9038,-2.1802,.6086;2.684,.6179,1.6447;2.916,.7263,2.5738;2.8523,-.3307,1.4463;.0158,-.513,-2.1115;.307,-.7625,-2.9938;.3477,-1.2143,-1.4993;-.0234,1.9907,-1.0222;-.9736,2.2138,-1.1083;.0724,1.1386,-1.5042;-1.8299,-.9864,2.0317; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1990 GEPOL Volume 1049.8074 GEPOL Surface-area 833.3976 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04601272 615.42235181 -1302.46836453 -2159.67973673 857.21137220 -0.14114167 -1369.65242782 682.60641510 2.00650389 45.000027258942 45.000027258942 90.000054517883 -45.133525822515 -4.027491408694 -49.161017231210 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.3689 -531.0287 -530.8757 -530.6661 -530.6066 -530.4221 -530.3517 -530.1330 -530.1042 -31.8613 -31.0108 -30.8538 -30.6415 -30.4915 -30.3800 -30.1108 -29.9823 -29.7702 -17.2458 -16.9776 -16.5745 -16.5523 -16.4495 -16.4006 -16.2937 -16.1747 -15.8642 -15.7697 -13.8655 -13.6701 -13.3970 -12.7467 -12.4936 -12.2894 -12.2147 -12.0020 -11.5225 -10.7352 -10.7171 -10.6566 -10.4784 -10.3242 -10.2743 -10.0896 -10.0253 2.7268 3.3277 3.9353 4.4945 4.6680 6.0172 6.0983 6.1260 6.1415 6.2958 7.4055 8.0957 8.5231 8.7049 8.9948 9.2418 9.6704 10.0557 10.4123 20.9489 21.4269 21.8240 22.2422 22.7842 23.2711 23.6263 23.7579 23.8307 24.3348 24.6643 25.0001 25.5112 25.5470 26.1472 26.3504 26.9899 27.1495 27.5793 27.7331 27.8831 28.1933 28.3463 29.1114 29.4180 29.6153 29.9545 30.3768 31.1482 31.2630 31.4848 31.8082 32.2597 32.4493 32.6699 32.9724 33.3328 33.8944 34.0023 35.1735 36.0789 36.7306 37.1406 37.7180 38.8897 39.2859 46.0251 46.7803 46.8270 46.9402 47.6877 47.8178 47.9304 47.9560 47.9831 48.0533 48.0840 48.1236 48.1870 48.2940 48.3390 48.3712 48.4695 48.5832 48.6335 48.7028 48.9187 49.0035 49.4371 49.8840 50.2767 51.6533 51.7903 52.4568 52.9263 53.3866 53.6822 53.9393 54.2827 54.3060 54.5596 64.8055 65.0594 68.1743 68.3898 68.6811 69.3892 69.7088 70.2051 72.1290 72.2390 73.2830 73.6356 74.1549 74.3786 74.7293 75.0448 75.5341 78.0919 79.3282 686.3445 687.8972 689.5203 691.4631 693.7172 694.6718 695.5460 696.1302 698.4034 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.926738 0.460368 0.455794 0.504425 0.462539 0.486862 -0.850403 0.483469 -0.911691 0.507528 0.483209 0.503483 -0.925746 0.455388 -0.897684 0.477266 -0.845938 0.487823 -0.901272 0.475351 0.481539 -0.901243 0.470699 0.470570 -0.929994 0.472072 0.472129 0.480195 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9267 0.5396 0.5442 0.4956 0.5375 0.5131 8.8504 0.5165 8.9117 0.4925 0.5168 0.4965 8.9257 0.5446 8.8977 0.5227 8.8459 0.5122 8.9013 0.5246 0.5185 8.9012 0.5293 0.5294 8.9300 0.5279 0.5279 0.5198 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9267 0.4604 0.4558 0.5044 0.4625 0.4869 -0.8504 0.4835 -0.9117 0.5075 0.4832 0.5035 -0.9257 0.4554 -0.8977 0.4773 -0.8459 0.4878 -0.9013 0.4754 0.4815 -0.9012 0.4707 0.4706 -0.9300 0.4721 0.4721 0.4802 1.6262 0.8065 0.8116 0.7738 0.8056 0.7472 1.7475 0.7508 1.6681 0.7686 0.7509 0.7709 1.6220 0.8045 1.6991 0.7974 1.7630 0.7464 1.6682 0.7591 0.7895 1.6831 0.7639 0.8036 1.6441 0.7985 0.8012 0.7554 1.6262 0.8065 0.8116 0.7738 0.8056 0.7472 1.7475 0.7508 1.6681 0.7686 0.7509 0.7709 1.6220 0.8045 1.6991 0.7974 1.7630 0.7464 1.6682 0.7591 0.7895 1.6831 0.7639 0.8036 1.6441 0.7985 0.8012 0.7554 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7017 0.6966 0.1848 0.1038 0.1151 0.5569 0.2120 0.6952 0.1108 0.7463 0.7500 0.7503 0.1243 0.5387 0.5106 0.2289 0.2613 0.7194 0.1685 0.6099 0.7524 0.7457 0.1381 0.7590 0.6493 0.7614 0.6328 0.1376 0.6717 0.6602 0 1 0 2 0 15 1 6 2 21 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010736602 -686.976080336193 0.40874 0.39698 0.80572 -0.35303 0.47065 0.11762 0.95288 0.66656 1.61944 1.81263 4.60734 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.591,-.4947,-.9931;-2.7857,.4582,-1.0155;-1.7934,-.5758,-1.5475;-.3408,.3653,1.3683;1.5214,-2.2989,.0929;3.0939,-2.5441,1.8479;-2.77,2.34,-1.1833;-3.1678,2.8819,-.4936;.2399,1.2041,1.3301;1.2239,.9427,1.4867;-3.1114,2.6939,-2.0111;.154,1.572,.3516;.6524,-2.4201,-.3268;.018,-2.1181,.3422;-1.2423,-.8769,1.2745;-1.8303,-.7365,.4844;3.0651,-1.9996,1.053;3.8986,-2.173,.6005;2.6796,.6207,1.6551;2.9114,.7256,2.5827;2.8449,-.3271,1.4539;.0103,-.5157,-2.1169;.2979,-.7655,-3.0001;.3466,-1.2159,-1.505;-.0186,1.9876,-1.0265;-.9687,2.2118,-1.1096;.0761,1.1356,-1.5083;-1.8251,-.9884,2.033; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 615.3699317341 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 2.395e-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 0.010 sec Total time needed 0.016 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.591,-.4947,-.9931;-2.7857,.4582,-1.0155;-1.7934,-.5758,-1.5475;-.3408,.3653,1.3683;1.5214,-2.2989,.0929;3.0939,-2.5441,1.8479;-2.77,2.34,-1.1833;-3.1678,2.8819,-.4936;.2399,1.2041,1.3301;1.2239,.9427,1.4867;-3.1114,2.6939,-2.0111;.154,1.572,.3516;.6524,-2.4201,-.3268;.018,-2.1181,.3422;-1.2423,-.8769,1.2745;-1.8303,-.7365,.4844;3.0651,-1.9996,1.053;3.8986,-2.173,.6005;2.6796,.6207,1.6551;2.9114,.7256,2.5827;2.8449,-.3271,1.4539;.0103,-.5157,-2.1169;.2979,-.7655,-3.0001;.3466,-1.2159,-1.505;-.0186,1.9876,-1.0265;-.9687,2.2118,-1.1096;.0761,1.1356,-1.5083;-1.8251,-.9884,2.033; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1992 GEPOL Volume 1049.6661 GEPOL Surface-area 833.3461 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04600377 615.36993173 -1302.41593550 -2159.57339230 857.15745679 -0.14106268 -1369.65797319 682.61196942 2.00649569 45.000024424598 45.000024424598 90.000048849197 -45.134286729177 -4.027502732388 -49.161789461565 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3703 -531.0276 -530.8755 -530.6681 -530.6048 -530.4211 -530.3519 -530.1334 -530.0984 -31.8668 -31.0102 -30.8541 -30.6472 -30.4953 -30.3868 -30.1095 -29.9818 -29.7675 -17.2559 -16.9822 -16.5750 -16.5558 -16.4566 -16.4139 -16.2966 -16.1752 -15.8612 -15.7608 -13.8628 -13.6740 -13.3953 -12.7461 -12.4966 -12.2922 -12.2132 -11.9972 -11.5215 -10.7334 -10.7206 -10.6569 -10.4812 -10.3271 -10.2727 -10.0884 -10.0229 2.7279 3.3303 3.9359 4.4945 4.6763 6.0187 6.1001 6.1288 6.1470 6.2950 7.4041 8.1003 8.5235 8.7007 8.9994 9.2406 9.6688 10.0619 10.4089 20.9496 21.4497 21.8117 22.2504 22.7915 23.2695 23.6118 23.7609 23.8364 24.3446 24.6669 25.0067 25.5156 25.5488 26.1411 26.3478 27.0031 27.1511 27.5712 27.7473 27.8816 28.1826 28.3477 29.1155 29.4159 29.6080 29.9507 30.3852 31.1534 31.2695 31.4735 31.8081 32.2611 32.4442 32.6815 32.9693 33.3216 33.8852 33.9725 35.1705 36.0942 36.7603 37.1465 37.7456 38.8915 39.2484 46.0276 46.7719 46.8243 46.9401 47.6900 47.8116 47.9289 47.9509 47.9826 48.0522 48.0823 48.1234 48.1830 48.2901 48.3315 48.3725 48.4701 48.5814 48.6300 48.7006 48.9139 49.0062 49.4273 49.8907 50.2774 51.6444 51.7933 52.4569 52.9301 53.4008 53.6844 53.9465 54.2840 54.3111 54.5559 64.8047 65.0602 68.1704 68.3986 68.7382 69.3833 69.7069 70.1954 72.1270 72.2462 73.2840 73.6526 74.1642 74.3767 74.7335 75.0546 75.5084 78.1378 79.3270 686.3408 687.9003 689.5262 691.4579 693.7184 694.6917 695.5335 696.1027 698.3995 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.926629 0.460238 0.455507 0.504526 0.462682 0.486910 -0.850379 0.483494 -0.911619 0.507691 0.483277 0.503638 -0.926374 0.455314 -0.897440 0.477205 -0.845965 0.487793 -0.901037 0.475410 0.481361 -0.901194 0.470681 0.470446 -0.930006 0.472031 0.472186 0.480255 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9266 0.5398 0.5445 0.4955 0.5373 0.5131 8.8504 0.5165 8.9116 0.4923 0.5167 0.4964 8.9264 0.5447 8.8974 0.5228 8.8460 0.5122 8.9010 0.5246 0.5186 8.9012 0.5293 0.5296 8.9300 0.5280 0.5278 0.5197 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9266 0.4602 0.4555 0.5045 0.4627 0.4869 -0.8504 0.4835 -0.9116 0.5077 0.4833 0.5036 -0.9264 0.4553 -0.8974 0.4772 -0.8460 0.4878 -0.9010 0.4754 0.4814 -0.9012 0.4707 0.4704 -0.9300 0.4720 0.4722 0.4803 1.6262 0.8066 0.8118 0.7737 0.8057 0.7472 1.7476 0.7507 1.6682 0.7687 0.7508 0.7706 1.6211 0.8046 1.6995 0.7974 1.7630 0.7465 1.6687 0.7590 0.7898 1.6831 0.7639 0.8037 1.6439 0.7985 0.8012 0.7554 1.6262 0.8066 0.8118 0.7737 0.8057 0.7472 1.7476 0.7507 1.6682 0.7687 0.7508 0.7706 1.6211 0.8046 1.6995 0.7974 1.7630 0.7465 1.6687 0.7590 0.7898 1.6831 0.7639 0.8037 1.6439 0.7985 0.8012 0.7554 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.7017 0.6972 0.1844 0.1040 0.1148 0.5571 0.2117 0.6945 0.1116 0.7462 0.7499 0.7502 0.1243 0.5389 0.5105 0.2288 0.2612 0.7192 0.1684 0.6105 0.7524 0.7456 0.1375 0.7590 0.6500 0.7614 0.6330 0.1377 0.6717 0.6602 0 1 0 2 0 15 1 6 2 21 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010731188 -686.976093613940 0.42169 0.39860 0.82029 -0.35539 0.47518 0.11979 0.95817 0.67131 1.62948 1.82823 4.64700 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.5934,-.4949,-.9911;-2.7862,.4586,-1.0135;-1.7964,-.5767,-1.5462;-.3423,.3679,1.3699;1.5219,-2.2987,.0916;3.0934,-2.5438,1.8444;-2.7664,2.3397,-1.1835;-3.1635,2.8809,-.4929;.2404,1.205,1.3301;1.224,.9409,1.482;-3.1092,2.6937,-2.0108;.1513,1.5737,.3521;.6521,-2.4184,-.3276;.0187,-2.118,.3425;-1.2402,-.8775,1.2747;-1.8294,-.7374,.4856;3.0642,-1.9971,1.051;3.8969,-2.1697,.597;2.6793,.6227,1.6615;2.906,.7255,2.5911;2.8457,-.3244,1.4585;.0075,-.5173,-2.1193;.2937,-.767,-3.0031;.3444,-1.2178,-1.5084;-.0153,1.9857,-1.0279;-.9648,2.2112,-1.113;.079,1.1332,-1.5088;-1.8222,-.9913,2.0337; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 615.3559666579 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 2.392e-02 Time for diagonalization 0.008 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 0.024 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.5934,-.4949,-.9911;-2.7862,.4586,-1.0135;-1.7964,-.5767,-1.5462;-.3423,.3679,1.3699;1.5219,-2.2987,.0916;3.0934,-2.5438,1.8444;-2.7664,2.3397,-1.1835;-3.1635,2.8809,-.4929;.2404,1.205,1.3301;1.224,.9409,1.482;-3.1092,2.6937,-2.0108;.1513,1.5737,.3521;.6521,-2.4184,-.3276;.0187,-2.118,.3425;-1.2402,-.8775,1.2747;-1.8294,-.7374,.4856;3.0642,-1.9971,1.051;3.8969,-2.1697,.597;2.6793,.6227,1.6615;2.906,.7255,2.5911;2.8457,-.3244,1.4585;.0075,-.5173,-2.1193;.2937,-.767,-3.0031;.3444,-1.2178,-1.5084;-.0153,1.9857,-1.0279;-.9648,2.2112,-1.113;.079,1.1332,-1.5088;-1.8222,-.9913,2.0337; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1991 GEPOL Volume 1049.5995 GEPOL Surface-area 833.3709 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04600296 615.35596666 -1302.40196962 -2159.54654403 857.14457442 -0.14103158 -1369.65681491 682.61081195 2.00649739 45.000031759069 45.000031759069 90.000063518137 -45.134246510427 -4.027486478438 -49.161732988866 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.3749 -531.0277 -530.8746 -530.6649 -530.5962 -530.4191 -530.3529 -530.1340 -530.0966 -31.8706 -31.0093 -30.8538 -30.6456 -30.4939 -30.3841 -30.1088 -29.9817 -29.7675 -17.2576 -16.9849 -16.5739 -16.5563 -16.4577 -16.4097 -16.2951 -16.1749 -15.8606 -15.7600 -13.8619 -13.6718 -13.3936 -12.7462 -12.4945 -12.2947 -12.2146 -11.9966 -11.5204 -10.7326 -10.7191 -10.6559 -10.4811 -10.3255 -10.2730 -10.0885 -10.0219 2.7282 3.3305 3.9369 4.4935 4.6752 6.0187 6.0995 6.1294 6.1515 6.2936 7.4036 8.1034 8.5226 8.6969 8.9967 9.2391 9.6715 10.0587 10.4115 20.9514 21.4394 21.8211 22.2508 22.7946 23.2729 23.6257 23.7621 23.8343 24.3371 24.6612 25.0088 25.5116 25.5474 26.1422 26.3503 27.0020 27.1506 27.5750 27.7501 27.8850 28.1723 28.3479 29.1193 29.4178 29.6091 29.9554 30.3936 31.1534 31.2592 31.4667 31.8091 32.2664 32.4396 32.6829 32.9681 33.3182 33.8809 33.9858 35.1754 36.0828 36.7457 37.1486 37.7304 38.8935 39.2621 46.0325 46.7718 46.8199 46.9402 47.6875 47.8165 47.9277 47.9488 47.9815 48.0556 48.0808 48.1222 48.1836 48.2926 48.3366 48.3692 48.4708 48.5803 48.6296 48.7034 48.9122 49.0054 49.4293 49.8876 50.2781 51.6472 51.8009 52.4608 52.9356 53.4002 53.6866 53.9378 54.2829 54.3050 54.5545 64.8049 65.0606 68.1677 68.3987 68.7202 69.3882 69.7002 70.1924 72.1290 72.2475 73.2806 73.6531 74.1706 74.3781 74.7244 75.0279 75.5109 78.1408 79.3212 686.3413 687.9025 689.5258 691.4619 693.7122 694.6913 695.5335 696.1020 698.3941 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.926651 0.460213 0.455446 0.504514 0.462732 0.486917 -0.850356 0.483478 -0.911516 0.507656 0.483292 0.503622 -0.926545 0.455231 -0.897283 0.477172 -0.845981 0.487780 -0.900833 0.475476 0.481299 -0.901238 0.470685 0.470427 -0.929957 0.472026 0.472146 0.480246 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9267 0.5398 0.5446 0.4955 0.5373 0.5131 8.8504 0.5165 8.9115 0.4923 0.5167 0.4964 8.9265 0.5448 8.8973 0.5228 8.8460 0.5122 8.9008 0.5245 0.5187 8.9012 0.5293 0.5296 8.9300 0.5280 0.5279 0.5198 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9267 0.4602 0.4554 0.5045 0.4627 0.4869 -0.8504 0.4835 -0.9115 0.5077 0.4833 0.5036 -0.9265 0.4552 -0.8973 0.4772 -0.8460 0.4878 -0.9008 0.4755 0.4813 -0.9012 0.4707 0.4704 -0.9300 0.4720 0.4721 0.4802 1.6262 0.8066 0.8118 0.7738 0.8057 0.7472 1.7476 0.7507 1.6683 0.7687 0.7508 0.7707 1.6209 0.8047 1.6998 0.7975 1.7631 0.7465 1.6689 0.7590 0.7898 1.6830 0.7639 0.8037 1.6440 0.7985 0.8013 0.7554 1.6262 0.8066 0.8118 0.7738 0.8057 0.7472 1.7476 0.7507 1.6683 0.7687 0.7508 0.7707 1.6209 0.8047 1.6998 0.7975 1.7631 0.7465 1.6689 0.7590 0.7898 1.6830 0.7639 0.8037 1.6440 0.7985 0.8013 0.7554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7017 0.6975 0.1842 0.1041 0.1146 0.5573 0.2116 0.6943 0.1118 0.7462 0.7500 0.7502 0.1242 0.5389 0.5105 0.2289 0.2612 0.7191 0.1683 0.6107 0.7524 0.7457 0.1373 0.7590 0.6503 0.7614 0.6331 0.1377 0.6718 0.6602 0 1 0 2 0 15 1 6 2 21 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010729351 -686.976097893232 0.41484 0.39927 0.81411 -0.36245 0.47654 0.11409 0.95378 0.67236 1.62613 1.82212 4.63145 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.5934,-.4949,-.9911;-2.7862,.4586,-1.0135;-1.7964,-.5767,-1.5462;-.3423,.3679,1.3699;1.5219,-2.2987,.0916;3.0934,-2.5438,1.8444;-2.7664,2.3397,-1.1835;-3.1635,2.8809,-.4929;.2404,1.205,1.3301;1.224,.9409,1.482;-3.1092,2.6937,-2.0108;.1513,1.5737,.3521;.6521,-2.4184,-.3276;.0187,-2.118,.3425;-1.2402,-.8775,1.2747;-1.8294,-.7374,.4856;3.0642,-1.9971,1.051;3.8969,-2.1697,.597;2.6793,.6227,1.6615;2.906,.7255,2.5911;2.8457,-.3244,1.4585;.0075,-.5173,-2.1193;.2937,-.767,-3.0031;.3444,-1.2178,-1.5084;-.0153,1.9857,-1.0279;-.9648,2.2112,-1.113;.079,1.1332,-1.5088;-1.8222,-.9913,2.0337; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 615.3559666579 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 2.392e-02 Time for diagonalization 0.033 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.198 sec Total time needed 0.312 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.5934,-.4949,-.9911;-2.7862,.4586,-1.0135;-1.7964,-.5767,-1.5462;-.3423,.3679,1.3699;1.5219,-2.2987,.0916;3.0934,-2.5438,1.8444;-2.7664,2.3397,-1.1835;-3.1635,2.8809,-.4929;.2404,1.205,1.3301;1.224,.9409,1.482;-3.1092,2.6937,-2.0108;.1513,1.5737,.3521;.6521,-2.4184,-.3276;.0187,-2.118,.3425;-1.2402,-.8775,1.2747;-1.8294,-.7374,.4856;3.0642,-1.9971,1.051;3.8969,-2.1697,.597;2.6793,.6227,1.6615;2.906,.7255,2.5911;2.8457,-.3244,1.4585;.0075,-.5173,-2.1193;.2937,-.767,-3.0031;.3444,-1.2178,-1.5084;-.0153,1.9857,-1.0279;-.9648,2.2112,-1.113;.079,1.1332,-1.5088;-1.8222,-.9913,2.0337; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1991 GEPOL Volume 1049.5995 GEPOL Surface-area 833.3709 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04603706 615.35596666 -1302.40200372 -2159.54710795 857.14510423 -0.14103615 -1369.65726498 682.61122792 2.00649683 45.000031752420 45.000031752420 90.000063504841 -45.134216348817 -4.027485241698 -49.161701590515 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.3679 -531.0268 -530.8752 -530.6715 -530.6083 -530.4217 -530.3496 -530.1337 -530.0929 -31.8688 -31.0094 -30.8540 -30.6472 -30.4950 -30.3858 -30.1086 -29.9815 -29.7666 -17.2568 -16.9832 -16.5742 -16.5562 -16.4578 -16.4131 -16.2957 -16.1747 -15.8598 -15.7594 -13.8620 -13.6728 -13.3938 -12.7464 -12.4950 -12.2951 -12.2145 -11.9967 -11.5201 -10.7325 -10.7210 -10.6565 -10.4832 -10.3265 -10.2720 -10.0882 -10.0207 2.7282 3.3304 3.9369 4.4934 4.6739 6.0188 6.0995 6.1294 6.1517 6.2935 7.4033 8.1034 8.5226 8.6970 8.9966 9.2386 9.6720 10.0591 10.4115 20.9515 21.4393 21.8212 22.2508 22.7948 23.2732 23.6256 23.7619 23.8344 24.3375 24.6612 25.0083 25.5107 25.5475 26.1420 26.3497 27.0017 27.1508 27.5752 27.7500 27.8851 28.1717 28.3479 29.1191 29.4176 29.6092 29.9557 30.3937 31.1532 31.2588 31.4665 31.8091 32.2662 32.4394 32.6806 32.9682 33.3179 33.8806 33.9845 35.1755 36.0830 36.7462 37.1488 37.7306 38.8937 39.2619 46.0327 46.7731 46.8214 46.9398 47.6873 47.8145 47.9277 47.9479 47.9811 48.0546 48.0804 48.1216 48.1813 48.2924 48.3363 48.3692 48.4715 48.5808 48.6292 48.7037 48.9126 49.0063 49.4282 49.8888 50.2785 51.6469 51.8005 52.4602 52.9354 53.4002 53.6855 53.9378 54.2832 54.3054 54.5543 64.8051 65.0605 68.1681 68.3989 68.7182 69.3885 69.6989 70.1924 72.1293 72.2474 73.2805 73.6534 74.1711 74.3769 74.7244 75.0270 75.5109 78.1413 79.3220 686.3413 687.9012 689.5246 691.4629 693.7083 694.6908 695.5306 696.1022 698.3970 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.926609 0.460181 0.455405 0.504495 0.462752 0.486900 -0.850356 0.483487 -0.911438 0.507673 0.483293 0.503603 -0.926615 0.455211 -0.897281 0.477151 -0.845957 0.487790 -0.900885 0.475531 0.481304 -0.901200 0.470675 0.470416 -0.929961 0.472040 0.472122 0.480274 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9266 0.5398 0.5446 0.4955 0.5372 0.5131 8.8504 0.5165 8.9114 0.4923 0.5167 0.4964 8.9266 0.5448 8.8973 0.5228 8.8460 0.5122 8.9009 0.5245 0.5187 8.9012 0.5293 0.5296 8.9300 0.5280 0.5279 0.5197 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9266 0.4602 0.4554 0.5045 0.4628 0.4869 -0.8504 0.4835 -0.9114 0.5077 0.4833 0.5036 -0.9266 0.4552 -0.8973 0.4772 -0.8460 0.4878 -0.9009 0.4755 0.4813 -0.9012 0.4707 0.4704 -0.9300 0.4720 0.4721 0.4803 1.6262 0.8066 0.8118 0.7738 0.8057 0.7472 1.7476 0.7507 1.6684 0.7687 0.7508 0.7707 1.6208 0.8047 1.6998 0.7975 1.7631 0.7465 1.6688 0.7589 0.7898 1.6831 0.7640 0.8037 1.6440 0.7985 0.8013 0.7554 1.6262 0.8066 0.8118 0.7738 0.8057 0.7472 1.7476 0.7507 1.6684 0.7687 0.7508 0.7707 1.6208 0.8047 1.6998 0.7975 1.7631 0.7465 1.6688 0.7589 0.7898 1.6831 0.7640 0.8037 1.6440 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