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:-2.3038,-.3588,-.1729;-3.1345,-.6684,.2029;-2.1481,.539,.2124;2.1619,.5419,-.0315;.2643,.7499,3.4109;.9984,-4.1833,-.1587;-1.6256,2.0411,.8535;-1.1104,2.4019,.1237;1.6956,-.0537,-.7193;1.0306,-.6406,-.1792;-.9548,1.7262,1.4884;1.1406,.5641,-1.3397;.3683,.8698,2.4611;.2686,-.0164,2.0711;2.7032,1.4165,1.1181;1.9589,1.3189,1.7486;.3397,-4.0302,.5272;.758,-4.3522,1.3334;.0752,-1.3594,.6924;-.8305,-1.1311,.3843;.1623,-2.3431,.6515;-1.8627,.0858,-2.8297;-2.5173,.7205,-3.1397;-2.1375,-.1275,-1.9131;.3261,1.4645,-2.1847;-.4821,.9683,-2.4806;.8129,1.6743,-2.9897;3.4375,.9415,1.5231; 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 609.3290514698 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 2.443e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.039 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:-2.3038,-.3588,-.1729;-3.1345,-.6684,.2029;-2.1481,.539,.2124;2.1619,.5419,-.0315;.2643,.7499,3.4109;.9984,-4.1833,-.1587;-1.6256,2.0411,.8535;-1.1104,2.4019,.1237;1.6956,-.0537,-.7193;1.0306,-.6406,-.1792;-.9548,1.7262,1.4884;1.1406,.5641,-1.3397;.3683,.8698,2.4611;.2686,-.0164,2.0711;2.7032,1.4165,1.1181;1.9589,1.3189,1.7486;.3397,-4.0302,.5272;.758,-4.3522,1.3334;.0752,-1.3594,.6924;-.8305,-1.1311,.3843;.1623,-2.3431,.6515;-1.8627,.0858,-2.8297;-2.5173,.7205,-3.1397;-2.1375,-.1275,-1.9131;.3261,1.4645,-2.1847;-.4821,.9683,-2.4806;.8129,1.6743,-2.9897;3.4375,.9415,1.5231; 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 2010 GEPOL Volume 1058.5469 GEPOL Surface-area 854.8497 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04237003 609.32905147 -1296.37142150 -2146.94404367 850.57262217 -0.13974791 -1369.65620681 682.61383678 2.00648761 44.999992610385 44.999992610385 89.999985220769 -45.133612667660 -4.026123446151 -49.159736113811 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 -531.4182 -530.7154 -530.6646 -530.6366 -530.5677 -530.5424 -530.4726 -530.3276 -530.2670 -31.9151 -30.8177 -30.7363 -30.6752 -30.4908 -30.3991 -30.2054 -30.0040 -29.8928 -17.1978 -17.0555 -16.7171 -16.4883 -16.3616 -16.2406 -16.2066 -16.1065 -15.9949 -15.9615 -13.8447 -13.3966 -13.0201 -12.7991 -12.7721 -12.3184 -12.1928 -12.1466 -11.6781 -10.7513 -10.5149 -10.4910 -10.4652 -10.3946 -10.3283 -10.1842 -10.1684 2.6586 3.7246 3.8460 4.4303 4.7461 5.0268 5.3628 5.9949 6.1751 7.1526 7.6525 7.8922 8.2258 8.5148 8.9878 9.3553 9.5685 10.0140 10.3908 20.7116 21.3066 22.0734 22.8194 23.0786 23.1713 23.3224 23.4107 23.8373 24.5151 24.8804 25.1580 25.5586 25.8031 26.0648 26.2519 26.5193 26.7597 26.9230 27.2393 27.7475 27.9126 28.3932 28.6088 29.1073 29.6601 30.5923 31.0024 31.1819 31.3474 31.5037 31.8068 31.9521 32.1903 32.5021 32.9532 33.2396 33.9104 33.9740 34.5357 35.0230 35.7178 37.3892 38.1773 38.8462 39.0457 46.1648 46.7511 46.7873 47.0117 47.6347 47.8699 47.9094 47.9512 47.9850 48.0758 48.1464 48.1956 48.2271 48.2416 48.2946 48.3595 48.4083 48.5635 48.6231 48.6554 48.8275 48.8695 49.0989 49.4026 49.7303 50.0662 51.1740 51.6890 52.1925 53.0910 53.3417 53.6742 53.8122 53.8406 55.0510 64.9904 66.6342 67.6178 68.0556 68.2995 69.2304 69.7449 71.7216 72.3914 72.5084 72.9057 73.5475 73.6628 73.7777 74.4762 75.2328 75.9126 78.4247 78.9081 686.3149 688.3422 689.1062 692.0467 692.6917 694.3745 695.4286 696.3326 698.4283 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 -0.892762 0.475375 0.474046 0.500245 0.479406 0.475053 -0.900391 0.459936 -0.907191 0.507707 0.463598 0.507324 -0.877362 0.474784 -0.892761 0.473921 -0.865285 0.475461 -0.936849 0.477499 0.481777 -0.906850 0.464169 0.469523 -0.906877 0.475360 0.475627 0.475518 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 8.8928 0.5246 0.5260 0.4998 0.5206 0.5249 8.9004 0.5401 8.9072 0.4923 0.5364 0.4927 8.8774 0.5252 8.8928 0.5261 8.8653 0.5245 8.9368 0.5225 0.5182 8.9069 0.5358 0.5305 8.9069 0.5246 0.5244 0.5245 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 -0.8928 0.4754 0.4740 0.5002 0.4794 0.4751 -0.9004 0.4599 -0.9072 0.5077 0.4636 0.5073 -0.8774 0.4748 -0.8928 0.4739 -0.8653 0.4755 -0.9368 0.4775 0.4818 -0.9069 0.4642 0.4695 -0.9069 0.4754 0.4756 0.4755 1.7043 0.7595 0.7986 0.7782 0.7562 0.7586 1.6494 0.7776 1.6762 0.7672 0.8054 0.7681 1.7184 0.7870 1.6791 0.7957 1.6948 0.7583 1.6609 0.7936 0.7960 1.6461 0.7694 0.8004 1.6618 0.8011 0.7590 0.7592 1.7043 0.7595 0.7986 0.7782 0.7562 0.7586 1.6494 0.7776 1.6762 0.7672 0.8054 0.7681 1.7184 0.7870 1.6791 0.7957 1.6948 0.7583 1.6609 0.7936 0.7960 1.6461 0.7694 0.8004 1.6618 0.8011 0.7590 0.7592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7577 0.6279 0.1460 0.1339 0.1677 0.5561 0.2233 0.7547 0.7597 0.7668 0.6856 0.5293 0.5289 0.2353 0.1201 0.2385 0.6830 0.1289 0.6657 0.7594 0.7595 0.1635 0.6435 0.6295 0.7701 0.6664 0.1803 0.6195 0.7581 0 1 0 2 0 19 0 23 2 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 12 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010441913 -686.975198202076 0.23047 0.68763 0.91810 -1.22070 -0.23389 -1.45459 1.20376 0.03433 1.23809 2.11934 5.38694 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:-2.3037,-.3608,-.1746;-3.1345,-.6699,.201;-2.1486,.5381,.2077;2.1592,.5471,-.0343;.2679,.7457,3.412;.9973,-4.1788,-.1537;-1.6244,2.0331,.8547;-1.1106,2.3993,.1271;1.6961,-.052,-.7214;1.0325,-.6392,-.1801;-.9527,1.7203,1.4897;1.1393,.5622,-1.3443;.3699,.8674,2.4623;.2666,-.0177,2.07;2.7026,1.4148,1.1195;1.9569,1.3159,1.7486;.3385,-4.0265,.5319;.7597,-4.3418,1.3381;.0747,-1.357,.6909;-.8309,-1.1283,.3819;.1606,-2.3409,.651;-1.8624,.0889,-2.829;-2.5161,.7254,-3.1349;-2.1364,-.1287,-1.9131;.3275,1.4649,-2.1873;-.4829,.9712,-2.4804;.8135,1.6694,-2.9936;3.4353,.9372,1.5242; 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 609.5754347535 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 2.440e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.043 sec Total time needed 0.061 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:-2.3037,-.3608,-.1746;-3.1345,-.6699,.201;-2.1486,.5381,.2077;2.1592,.5471,-.0343;.2679,.7457,3.412;.9973,-4.1788,-.1537;-1.6244,2.0331,.8547;-1.1106,2.3993,.1271;1.6961,-.052,-.7214;1.0325,-.6392,-.1801;-.9527,1.7203,1.4897;1.1393,.5622,-1.3443;.3699,.8674,2.4623;.2666,-.0177,2.07;2.7026,1.4148,1.1195;1.9569,1.3159,1.7486;.3385,-4.0265,.5319;.7597,-4.3418,1.3381;.0747,-1.357,.6909;-.8309,-1.1283,.3819;.1606,-2.3409,.651;-1.8624,.0889,-2.829;-2.5161,.7254,-3.1349;-2.1364,-.1287,-1.9131;.3275,1.4649,-2.1873;-.4829,.9712,-2.4804;.8135,1.6694,-2.9936;3.4353,.9372,1.5242; 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 2009 GEPOL Volume 1057.8929 GEPOL Surface-area 854.1279 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04244004 609.57543475 -1296.61787479 -2147.42044110 850.80256631 -0.13978864 -1369.66590125 682.62346121 2.00647352 44.999991726583 44.999991726583 89.999983453165 -45.134929514717 -4.026369795115 -49.161299309831 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 -531.4168 -530.7175 -530.6635 -530.6328 -530.5672 -530.5379 -530.4691 -530.3287 -530.2657 -31.9133 -30.8226 -30.7400 -30.6832 -30.4963 -30.3979 -30.2082 -30.0061 -29.8929 -17.1964 -17.0521 -16.7193 -16.4923 -16.3632 -16.2490 -16.2109 -16.1093 -15.9993 -15.9643 -13.8480 -13.4018 -13.0230 -12.7998 -12.7766 -12.3193 -12.1951 -12.1473 -11.6764 -10.7506 -10.5155 -10.4923 -10.4645 -10.3935 -10.3291 -10.1833 -10.1699 2.6623 3.7294 3.8500 4.4347 4.7500 5.0329 5.3662 5.9996 6.1807 7.1566 7.6618 7.9014 8.2359 8.5272 9.0036 9.3683 9.5833 10.0140 10.3953 20.7127 21.3059 22.0696 22.8185 23.0750 23.1584 23.3255 23.4098 23.8422 24.5068 24.8775 25.1497 25.5522 25.8045 26.0645 26.2535 26.5223 26.7588 26.9261 27.2421 27.7518 27.9203 28.3913 28.6199 29.1175 29.6732 30.6099 31.0114 31.1910 31.3550 31.5108 31.8201 31.9644 32.2015 32.5033 32.9534 33.2582 33.9216 33.9891 34.5535 35.0136 35.7254 37.3989 38.1798 38.8549 39.0432 46.1658 46.7527 46.7949 47.0233 47.6266 47.8708 47.9072 47.9478 47.9830 48.0762 48.1473 48.1934 48.2231 48.2362 48.2887 48.3566 48.4056 48.5628 48.6216 48.6540 48.8278 48.8671 49.0938 49.4046 49.7284 50.0659 51.1806 51.6772 52.1950 53.0915 53.3414 53.6733 53.8109 53.8341 55.0575 65.0070 66.6589 67.6393 68.0748 68.3226 69.2331 69.7677 71.7604 72.4149 72.5247 72.9326 73.5689 73.6836 73.7951 74.5406 75.2763 75.9458 78.4302 78.9007 686.3214 688.3609 689.1172 692.0665 692.7192 694.3963 695.4442 696.3634 698.4334 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 -0.892958 0.475410 0.474365 0.500210 0.479491 0.475105 -0.900460 0.460110 -0.907239 0.507609 0.463711 0.507324 -0.877452 0.474914 -0.892982 0.473975 -0.865181 0.475467 -0.937193 0.477557 0.481770 -0.906927 0.464154 0.469619 -0.906902 0.475432 0.475636 0.475435 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 8.8930 0.5246 0.5256 0.4998 0.5205 0.5249 8.9005 0.5399 8.9072 0.4924 0.5363 0.4927 8.8775 0.5251 8.8930 0.5260 8.8652 0.5245 8.9372 0.5224 0.5182 8.9069 0.5358 0.5304 8.9069 0.5246 0.5244 0.5246 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 -0.8930 0.4754 0.4744 0.5002 0.4795 0.4751 -0.9005 0.4601 -0.9072 0.5076 0.4637 0.5073 -0.8775 0.4749 -0.8930 0.4740 -0.8652 0.4755 -0.9372 0.4776 0.4818 -0.9069 0.4642 0.4696 -0.9069 0.4754 0.4756 0.4754 1.7043 0.7595 0.7983 0.7782 0.7562 0.7586 1.6495 0.7773 1.6762 0.7673 0.8054 0.7681 1.7185 0.7870 1.6787 0.7957 1.6951 0.7582 1.6606 0.7935 0.7960 1.6461 0.7693 0.8003 1.6619 0.8011 0.7590 0.7593 1.7043 0.7595 0.7983 0.7782 0.7562 0.7586 1.6495 0.7773 1.6762 0.7673 0.8054 0.7681 1.7185 0.7870 1.6787 0.7957 1.6951 0.7582 1.6606 0.7935 0.7960 1.6461 0.7693 0.8003 1.6619 0.8011 0.7590 0.7593 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7576 0.6272 0.1464 0.1340 0.1680 0.5561 0.2233 0.7546 0.7596 0.7667 0.6853 0.5297 0.5285 0.2351 0.1203 0.2389 0.6824 0.1294 0.6652 0.7595 0.7595 0.1638 0.6430 0.6292 0.7701 0.6662 0.1805 0.6193 0.7582 0 1 0 2 0 19 0 23 2 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 12 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010451099 -686.975192404615 0.22329 0.68460 0.90789 -1.21354 -0.23242 -1.44596 1.20029 0.03393 1.23422 2.10674 5.35492 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:-2.3042,-.364,-.1781;-3.1349,-.6756,.1955;-2.1477,.5323,.21;2.161,.5434,-.0355;.2734,.738,3.4132;.9966,-4.1694,-.1435;-1.6223,2.0212,.856;-1.108,2.3905,.1308;1.6962,-.0499,-.7266;1.0273,-.6332,-.1884;-.9518,1.7083,1.4922;1.1451,.5701,-1.3502;.3714,.8618,2.4634;.2687,-.0228,2.0689;2.6985,1.4118,1.1204;1.9522,1.3104,1.749;.3367,-4.0175,.5406;.7602,-4.3236,1.3483;.0728,-1.3508,.6879;-.8338,-1.1244,.3791;.1593,-2.3349,.6516;-1.8638,.0942,-2.8276;-2.5135,.7352,-3.1303;-2.1371,-.1236,-1.9113;.3283,1.4649,-2.1929;-.4803,.9672,-2.4832;.8133,1.665,-3.0006;3.4313,.9345,1.5251; 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 610.0740029495 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 2.437e-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 0.014 sec Total time needed 0.020 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 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:-2.3042,-.364,-.1781;-3.1349,-.6756,.1955;-2.1477,.5323,.21;2.161,.5434,-.0355;.2734,.738,3.4132;.9966,-4.1694,-.1435;-1.6223,2.0212,.856;-1.108,2.3905,.1308;1.6962,-.0499,-.7266;1.0273,-.6332,-.1884;-.9518,1.7083,1.4922;1.1451,.5701,-1.3502;.3714,.8618,2.4634;.2687,-.0228,2.0689;2.6985,1.4118,1.1204;1.9522,1.3104,1.749;.3367,-4.0175,.5406;.7602,-4.3236,1.3483;.0728,-1.3508,.6879;-.8338,-1.1244,.3791;.1593,-2.3349,.6516;-1.8638,.0942,-2.8276;-2.5135,.7352,-3.1303;-2.1371,-.1236,-1.9113;.3283,1.4649,-2.1929;-.4803,.9672,-2.4832;.8133,1.665,-3.0006;3.4313,.9345,1.5251; 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 2008 GEPOL Volume 1057.0650 GEPOL Surface-area 853.0809 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04262813 610.07400295 -1297.11663108 -2148.39990201 851.28327093 -0.13988586 -1369.67415333 682.63152519 2.00646191 44.999981400565 44.999981400565 89.999962801129 -45.136110363496 -4.026774062065 -49.162884425561 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 -531.4122 -530.7185 -530.6657 -530.6272 -530.5676 -530.5374 -530.4605 -530.3298 -530.2611 -31.9098 -30.8295 -30.7440 -30.6919 -30.5018 -30.3944 -30.2096 -30.0051 -29.8896 -17.1960 -17.0451 -16.7218 -16.4991 -16.3630 -16.2570 -16.2132 -16.1098 -16.0065 -15.9668 -13.8515 -13.4094 -13.0248 -12.8032 -12.7807 -12.3171 -12.1968 -12.1484 -11.6734 -10.7491 -10.5161 -10.4917 -10.4630 -10.3921 -10.3272 -10.1864 -10.1682 2.6690 3.7361 3.8555 4.4391 4.7565 5.0397 5.3732 6.0076 6.1845 7.1625 7.6776 7.9174 8.2550 8.5485 9.0193 9.3992 9.6077 10.0215 10.4040 20.6925 21.3165 22.0724 22.8178 23.0706 23.1466 23.3180 23.4081 23.8409 24.4988 24.8655 25.1334 25.5500 25.8139 26.0561 26.2542 26.5120 26.7499 26.9272 27.2550 27.7524 27.9292 28.3904 28.6255 29.1358 29.7090 30.6377 31.0364 31.2139 31.3753 31.5245 31.8433 31.9694 32.2144 32.5155 32.9483 33.2686 33.9408 33.9966 34.5597 35.0360 35.7356 37.4081 38.1810 38.8491 39.0584 46.1768 46.7644 46.7987 47.0352 47.6197 47.8728 47.9035 47.9455 47.9796 48.0778 48.1469 48.1925 48.2162 48.2317 48.2850 48.3665 48.4028 48.5658 48.6250 48.6510 48.8331 48.8730 49.0916 49.3984 49.7251 50.0701 51.1687 51.6721 52.1827 53.0808 53.3444 53.6694 53.7934 53.8395 55.0369 65.0193 66.6996 67.6602 68.1215 68.3651 69.2814 69.8087 71.8292 72.4276 72.5378 72.9381 73.6033 73.7401 73.8372 74.6102 75.3339 76.0057 78.4310 78.9245 686.3298 688.3938 689.1395 692.1000 692.7698 694.4317 695.4941 696.4120 698.4454 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 -0.893229 0.475509 0.474903 0.500059 0.479606 0.475199 -0.900512 0.460286 -0.907434 0.507369 0.463969 0.507492 -0.877700 0.475156 -0.893326 0.474017 -0.864952 0.475545 -0.937611 0.477640 0.481750 -0.907195 0.464103 0.469845 -0.906968 0.475546 0.475657 0.475274 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 8.8932 0.5245 0.5251 0.4999 0.5204 0.5248 8.9005 0.5397 8.9074 0.4926 0.5360 0.4925 8.8777 0.5248 8.8933 0.5260 8.8650 0.5245 8.9376 0.5224 0.5182 8.9072 0.5359 0.5302 8.9070 0.5245 0.5243 0.5247 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 -0.8932 0.4755 0.4749 0.5001 0.4796 0.4752 -0.9005 0.4603 -0.9074 0.5074 0.4640 0.5075 -0.8777 0.4752 -0.8933 0.4740 -0.8650 0.4755 -0.9376 0.4776 0.4818 -0.9072 0.4641 0.4698 -0.9070 0.4755 0.4757 0.4753 1.7044 0.7595 0.7977 0.7783 0.7561 0.7585 1.6497 0.7771 1.6759 0.7676 0.8052 0.7677 1.7188 0.7869 1.6784 0.7958 1.6957 0.7581 1.6603 0.7935 0.7960 1.6458 0.7694 0.8002 1.6618 0.8010 0.7589 0.7594 1.7044 0.7595 0.7977 0.7783 0.7561 0.7585 1.6497 0.7771 1.6759 0.7676 0.8052 0.7677 1.7188 0.7869 1.6784 0.7958 1.6957 0.7581 1.6603 0.7935 0.7960 1.6458 0.7694 0.8002 1.6618 0.8010 0.7589 0.7594 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7575 0.6258 0.1473 0.1347 0.1688 0.5562 0.2235 0.7545 0.7596 0.7667 0.6846 0.5301 0.5276 0.2349 0.1208 0.2394 0.6811 0.1303 0.1001 0.6643 0.7596 0.7595 0.1645 0.6421 0.6286 0.7701 0.6653 0.1810 0.6187 0.7581 0 1 0 2 0 19 0 23 2 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 12 11 24 12 13 12 15 13 18 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010468301 -686.975208122113 0.23659 0.67943 0.91602 -1.21119 -0.23124 -1.44242 1.21023 0.03352 1.24374 2.11343 5.37191 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:-2.3052,-.3654,-.18;-3.1355,-.6787,.1932;-2.148,.5299,.2116;2.1605,.546,-.0383;.2751,.733,3.4131;.9971,-4.1646,-.1377;-1.6217,2.0168,.8576;-1.1069,2.3851,.132;1.6968,-.0487,-.729;1.0304,-.6331,-.1892;-.9515,1.7026,1.4938;1.1428,.5691,-1.3528;.3724,.8575,2.4632;.2708,-.0271,2.068;2.6967,1.4106,1.1211;1.9502,1.3079,1.7495;.3363,-4.0123,.5458;.7599,-4.3159,1.355;.0718,-1.3473,.6865;-.8346,-1.1217,.3758;.1584,-2.3317,.6529;-1.8637,.0977,-2.8268;-2.5139,.7389,-3.1295;-2.137,-.1208,-1.9106;.3308,1.4655,-2.1962;-.4812,.9714,-2.4847;.8153,1.6631,-3.0052;3.4291,.9318,1.5247; 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 610.2584052899 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 2.434e-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 0.012 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:-2.3052,-.3654,-.18;-3.1355,-.6787,.1932;-2.148,.5299,.2116;2.1605,.546,-.0383;.2751,.733,3.4131;.9971,-4.1646,-.1377;-1.6217,2.0168,.8576;-1.1069,2.3851,.132;1.6968,-.0487,-.729;1.0304,-.6331,-.1892;-.9515,1.7026,1.4938;1.1428,.5691,-1.3528;.3724,.8575,2.4632;.2708,-.0271,2.068;2.6967,1.4106,1.1211;1.9502,1.3079,1.7495;.3363,-4.0123,.5458;.7599,-4.3159,1.355;.0718,-1.3473,.6865;-.8346,-1.1217,.3758;.1584,-2.3317,.6529;-1.8637,.0977,-2.8268;-2.5139,.7389,-3.1295;-2.137,-.1208,-1.9106;.3308,1.4655,-2.1962;-.4812,.9714,-2.4847;.8153,1.6631,-3.0052;3.4291,.9318,1.5247; 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 2009 GEPOL Volume 1056.7898 GEPOL Surface-area 852.7971 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -687.04273280 610.25840529 -1297.30113809 -2148.76626478 851.46512669 -0.13994226 -1369.66851030 682.62577750 2.00647054 44.999981220896 44.999981220896 89.999962441793 -45.135507636403 -4.026877868490 -49.162385504893 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 -531.4101 -530.7169 -530.6664 -530.6251 -530.5669 -530.5386 -530.4571 -530.3307 -530.2594 -31.9073 -30.8295 -30.7417 -30.6890 -30.4983 -30.3911 -30.2071 -29.9998 -29.8847 -17.1959 -17.0406 -16.7224 -16.5005 -16.3593 -16.2539 -16.2119 -16.1069 -16.0050 -15.9666 -13.8531 -13.4098 -13.0242 -12.8030 -12.7804 -12.3154 -12.1955 -12.1454 -11.6702 -10.7471 -10.5148 -10.4895 -10.4606 -10.3893 -10.3245 -10.1867 -10.1670 2.6703 3.7352 3.8560 4.4388 4.7576 5.0386 5.3738 6.0102 6.1809 7.1671 7.6839 7.9207 8.2601 8.5608 9.0225 9.4064 9.6172 10.0200 10.4106 20.6969 21.3051 22.0713 22.8185 23.0674 23.1416 23.3188 23.4055 23.8434 24.4912 24.8617 25.1238 25.5435 25.8093 26.0533 26.2535 26.5022 26.7440 26.9208 27.2483 27.7499 27.9319 28.3892 28.6322 29.1453 29.7262 30.6480 31.0462 31.2103 31.3804 31.5278 31.8498 31.9726 32.2169 32.5224 32.9419 33.2714 33.9451 34.0081 34.5725 35.0512 35.7396 37.4042 38.1784 38.8495 39.0556 46.1817 46.7652 46.8048 47.0401 47.6210 47.8753 47.9049 47.9474 47.9821 48.0787 48.1493 48.1941 48.2199 48.2312 48.2868 48.3671 48.4053 48.5656 48.6256 48.6548 48.8348 48.8747 49.0935 49.4032 49.7257 50.0729 51.1695 51.6656 52.1816 53.0840 53.3410 53.6727 53.7875 53.8320 55.0360 65.0061 66.7207 67.6611 68.1357 68.3740 69.2786 69.8101 71.8543 72.4160 72.5381 72.9504 73.6125 73.7460 73.8490 74.6069 75.3462 76.0326 78.4343 78.9292 686.3322 688.4031 689.1464 692.1141 692.7914 694.4397 695.5034 696.4375 698.4468 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 -0.893324 0.475604 0.475076 0.500037 0.479628 0.475250 -0.900491 0.460396 -0.907538 0.507287 0.464059 0.507524 -0.877971 0.475327 -0.893573 0.474067 -0.864813 0.475645 -0.937888 0.477649 0.481790 -0.907280 0.464113 0.469922 -0.907013 0.475659 0.475679 0.475180 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 8.8933 0.5244 0.5249 0.5000 0.5204 0.5248 8.9005 0.5396 8.9075 0.4927 0.5359 0.4925 8.8780 0.5247 8.8936 0.5259 8.8648 0.5244 8.9379 0.5224 0.5182 8.9073 0.5359 0.5301 8.9070 0.5243 0.5243 0.5248 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 -0.8933 0.4756 0.4751 0.5000 0.4796 0.4752 -0.9005 0.4604 -0.9075 0.5073 0.4641 0.5075 -0.8780 0.4753 -0.8936 0.4741 -0.8648 0.4756 -0.9379 0.4776 0.4818 -0.9073 0.4641 0.4699 -0.9070 0.4757 0.4757 0.4752 1.7045 0.7594 0.7975 0.7783 0.7561 0.7584 1.6499 0.7770 1.6757 0.7677 0.8052 0.7676 1.7187 0.7869 1.6780 0.7958 1.6961 0.7580 1.6602 0.7935 0.7959 1.6459 0.7694 0.8001 1.6617 0.8009 0.7589 0.7595 1.7045 0.7594 0.7975 0.7783 0.7561 0.7584 1.6499 0.7770 1.6757 0.7677 0.8052 0.7676 1.7187 0.7869 1.6780 0.7958 1.6961 0.7580 1.6602 0.7935 0.7959 1.6459 0.7694 0.8001 1.6617 0.8009 0.7589 0.7595 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.7574 0.6251 0.1477 0.1350 0.1693 0.5562 0.2234 0.7544 0.7595 0.7666 0.6843 0.5305 0.5270 0.2346 0.1211 0.2399 0.6802 0.1308 0.1011 0.6638 0.7597 0.7594 0.1649 0.6416 0.6281 0.7701 0.6649 0.1813 0.6183 0.7581 0 1 0 2 0 19 0 23 2 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 12 11 24 12 13 12 15 13 18 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010475386 -686.975222279750 0.23504 0.67593 0.91097 -1.21741 -0.23243 -1.44985 1.21240 0.03193 1.24433 2.11667 5.38014 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:-2.3052,-.3654,-.18;-3.1355,-.6787,.1932;-2.148,.5299,.2116;2.1605,.546,-.0383;.2751,.733,3.4131;.9971,-4.1646,-.1377;-1.6217,2.0168,.8576;-1.1069,2.3851,.132;1.6968,-.0487,-.729;1.0304,-.6331,-.1892;-.9515,1.7026,1.4938;1.1428,.5691,-1.3528;.3724,.8575,2.4632;.2708,-.0271,2.068;2.6967,1.4106,1.1211;1.9502,1.3079,1.7495;.3363,-4.0123,.5458;.7599,-4.3159,1.355;.0718,-1.3473,.6865;-.8346,-1.1217,.3758;.1584,-2.3317,.6529;-1.8637,.0977,-2.8268;-2.5139,.7389,-3.1295;-2.137,-.1208,-1.9106;.3308,1.4655,-2.1962;-.4812,.9714,-2.4847;.8153,1.6631,-3.0052;3.4291,.9318,1.5247; 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 610.2584052899 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 2.434e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.022 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 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:-2.3052,-.3654,-.18;-3.1355,-.6787,.1932;-2.148,.5299,.2116;2.1605,.546,-.0383;.2751,.733,3.4131;.9971,-4.1646,-.1377;-1.6217,2.0168,.8576;-1.1069,2.3851,.132;1.6968,-.0487,-.729;1.0304,-.6331,-.1892;-.9515,1.7026,1.4938;1.1428,.5691,-1.3528;.3724,.8575,2.4632;.2708,-.0271,2.068;2.6967,1.4106,1.1211;1.9502,1.3079,1.7495;.3363,-4.0123,.5458;.7599,-4.3159,1.355;.0718,-1.3473,.6865;-.8346,-1.1217,.3758;.1584,-2.3317,.6529;-1.8637,.0977,-2.8268;-2.5139,.7389,-3.1295;-2.137,-.1208,-1.9106;.3308,1.4655,-2.1962;-.4812,.9714,-2.4847;.8153,1.6631,-3.0052;3.4291,.9318,1.5247; 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 2009 GEPOL Volume 1056.7898 GEPOL Surface-area 852.7971 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04274996 610.25840529 -1297.30115525 -2148.76736981 851.46621456 -0.13994214 -1369.66973218 682.62698223 2.00646879 44.999981220999 44.999981220999 89.999962441999 -45.135540995830 -4.026879446273 -49.162420442104 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 -531.4104 -530.7170 -530.6698 -530.6250 -530.5689 -530.5407 -530.4575 -530.3324 -530.2621 -31.9074 -30.8302 -30.7424 -30.6903 -30.4993 -30.3913 -30.2078 -30.0006 -29.8856 -17.1961 -17.0405 -16.7226 -16.5010 -16.3600 -16.2554 -16.2124 -16.1074 -16.0059 -15.9673 -13.8533 -13.4103 -13.0244 -12.8035 -12.7807 -12.3156 -12.1961 -12.1459 -11.6706 -10.7473 -10.5152 -10.4902 -10.4609 -10.3895 -10.3253 -10.1872 -10.1679 2.6700 3.7347 3.8557 4.4384 4.7573 5.0382 5.3734 6.0098 6.1803 7.1669 7.6837 7.9203 8.2597 8.5605 9.0220 9.4058 9.6167 10.0200 10.4104 20.6967 21.3050 22.0711 22.8184 23.0668 23.1412 23.3185 23.4052 23.8432 24.4907 24.8612 25.1232 25.5431 25.8089 26.0529 26.2533 26.5018 26.7435 26.9203 27.2477 27.7494 27.9316 28.3889 28.6318 29.1449 29.7259 30.6478 31.0456 31.2094 31.3795 31.5271 31.8493 31.9720 32.2164 32.5217 32.9416 33.2708 33.9445 34.0076 34.5722 35.0508 35.7391 37.4039 38.1782 38.8492 39.0551 46.1814 46.7650 46.8048 47.0396 47.6201 47.8748 47.9045 47.9471 47.9818 48.0786 48.1487 48.1939 48.2193 48.2305 48.2859 48.3667 48.4047 48.5653 48.6253 48.6540 48.8344 48.8739 49.0929 49.4025 49.7257 50.0724 51.1695 51.6651 52.1811 53.0838 53.3406 53.6727 53.7870 53.8316 55.0355 65.0049 66.7206 67.6607 68.1358 68.3732 69.2778 69.8094 71.8542 72.4153 72.5377 72.9503 73.6119 73.7454 73.8487 74.6061 75.3455 76.0325 78.4343 78.9291 686.3311 688.4011 689.1444 692.1130 692.7907 694.4389 695.5014 696.4365 698.4464 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 -0.893363 0.475628 0.475089 0.500038 0.479627 0.475272 -0.900512 0.460411 -0.907546 0.507284 0.464073 0.507531 -0.877992 0.475344 -0.893581 0.474071 -0.864855 0.475665 -0.937906 0.477658 0.481810 -0.907314 0.464121 0.469948 -0.907040 0.475683 0.475685 0.475169 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 8.8934 0.5244 0.5249 0.5000 0.5204 0.5247 8.9005 0.5396 8.9075 0.4927 0.5359 0.4925 8.8780 0.5247 8.8936 0.5259 8.8649 0.5243 8.9379 0.5223 0.5182 8.9073 0.5359 0.5301 8.9070 0.5243 0.5243 0.5248 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 -0.8934 0.4756 0.4751 0.5000 0.4796 0.4753 -0.9005 0.4604 -0.9075 0.5073 0.4641 0.5075 -0.8780 0.4753 -0.8936 0.4741 -0.8649 0.4757 -0.9379 0.4777 0.4818 -0.9073 0.4641 0.4699 -0.9070 0.4757 0.4757 0.4752 1.7045 0.7594 0.7975 0.7783 0.7561 0.7584 1.6499 0.7770 1.6757 0.7677 0.8051 0.7676 1.7187 0.7869 1.6780 0.7958 1.6960 0.7580 1.6602 0.7935 0.7959 1.6458 0.7694 0.8001 1.6617 0.8009 0.7589 0.7595 1.7045 0.7594 0.7975 0.7783 0.7561 0.7584 1.6499 0.7770 1.6757 0.7677 0.8051 0.7676 1.7187 0.7869 1.6780 0.7958 1.6960 0.7580 1.6602 0.7935 0.7959 1.6458 0.7694 0.8001 1.6617 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