Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2799,-1.6468,-.4337;-.2272,-.7125,-1.3408;-.1151,-2.9185,-.8043;1.6748,-1.5543,-.3999;-.2198,-1.4002,.9525;-1.2311,-1.5459,1.0312;-.0136,-.4359,1.3972;2.7567,1.6146,.9875;1.1967,2.0827,-1.4455;.1012,.7756,2.0036;-.4231,1.3825,1.429;-1.3769,2.2096,.2587;-.7447,2.3726,-.4857;1.0324,1.1157,2.002;-1.6866,3.0753,.5437;2.6034,1.7228,1.9477;3.1477,1.0458,2.3629;.3698,2.5024,-1.7528;.0228,1.894,-2.4069;-2.7452,-1.6543,1.06;-2.9891,-.9318,.4257;-2.9626,-2.4761,.6057;2.6811,1.2782,-.7726;2.474,.3359,-.7626;3.4936,1.3553,-1.2809;-3.1741,.3333,-.6891;-2.6627,-.0244,-1.4179;-2.6102,1.0525,-.3378; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.4846911025 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 1.838e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.044 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2799,-1.6468,-.4337;-.2272,-.7125,-1.3408;-.1151,-2.9185,-.8043;1.6748,-1.5543,-.3999;-.2198,-1.4002,.9525;-1.2311,-1.5459,1.0312;-.0136,-.4359,1.3972;2.7567,1.6146,.9875;1.1967,2.0827,-1.4455;.1012,.7756,2.0036;-.4231,1.3825,1.429;-1.3769,2.2096,.2587;-.7447,2.3726,-.4857;1.0324,1.1157,2.002;-1.6866,3.0753,.5437;2.6034,1.7228,1.9477;3.1477,1.0458,2.3629;.3698,2.5024,-1.7528;.0228,1.894,-2.4069;-2.7452,-1.6543,1.06;-2.9891,-.9318,.4257;-2.9626,-2.4761,.6057;2.6811,1.2782,-.7726;2.474,.3359,-.7626;3.4936,1.3553,-1.2809;-3.1741,.3333,-.6891;-2.6627,-.0244,-1.4179;-2.6102,1.0525,-.3378; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1974 GEPOL Volume 1268.6526 GEPOL Surface-area 935.1621 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31675158 946.48469110 -1880.80144268 -3181.17606665 1300.37462397 -0.07624441 -1862.87618270 928.55943112 2.00620027 55.999994678840 55.999994678840 111.999989357679 -59.257723631181 -5.084893326606 -64.342616957787 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7440 -681.5791 -681.5527 -530.9041 -530.8669 -530.4758 -530.4595 -530.3257 -530.2780 -530.2622 -530.2289 -192.1626 -35.6786 -34.4056 -34.2832 -31.2958 -30.8832 -30.5882 -30.5346 -30.3043 -30.0751 -29.9072 -29.8112 -17.6254 -17.0879 -16.5711 -16.3637 -16.2658 -16.1728 -16.0758 -16.0170 -16.0136 -15.9187 -15.2616 -15.0006 -13.5563 -13.3459 -13.0816 -12.9286 -12.9136 -12.5992 -12.5307 -12.2837 -12.2043 -12.1012 -11.9337 -11.6446 -11.5184 -11.2772 -10.5533 -10.3898 -10.2831 -10.1871 -10.1725 -10.1331 -10.0732 2.7539 3.6060 4.3002 4.5510 5.1258 5.5233 5.8423 6.4145 7.1028 7.4650 7.7887 7.9628 8.1310 8.4112 8.8334 9.0738 9.5783 9.8727 10.2619 10.7441 11.6359 12.9733 14.1600 15.0214 21.6710 22.0966 22.5828 22.8990 23.5138 24.0690 24.1612 24.1941 24.5617 24.8967 25.2219 25.4115 25.7578 25.8672 26.5459 26.6779 27.1643 27.3276 28.0167 28.2914 28.3792 28.8686 29.6705 29.8292 30.0637 30.4170 30.8043 31.0589 31.1880 31.4617 31.7284 32.0513 32.2419 32.4144 32.5760 32.7386 32.9585 33.3075 33.4251 33.5204 33.7101 34.2733 34.4835 34.9704 35.4397 35.6223 36.1555 36.6871 36.9243 37.0909 37.7388 38.0814 38.8124 38.9284 40.8838 42.2424 42.5608 45.0266 46.1898 46.4028 47.3426 47.6287 47.6790 47.7614 47.8892 47.9770 48.0683 48.1405 48.1597 48.2171 48.3138 48.3446 48.4259 48.5667 48.6149 48.6323 48.7475 48.8786 48.9731 49.1271 49.1912 49.3397 50.3648 50.6925 51.6157 51.8546 52.4892 52.8177 53.1427 53.4529 53.9411 54.3599 55.0101 55.2129 56.6626 60.8532 66.1968 66.7883 67.2735 67.7096 68.3543 68.4753 68.9555 69.4813 69.8625 70.0180 72.0915 72.8962 73.6166 73.8926 74.1858 74.9050 75.4441 76.0625 76.6628 81.2398 82.8737 88.1018 89.1037 89.2247 270.3790 687.6160 689.1798 690.2513 693.8600 694.1278 695.6114 696.9488 699.2215 890.5398 891.3943 899.3420 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.697159 -0.405233 -0.388953 -0.403471 -0.819930 0.518434 0.528843 0.468068 0.467706 -0.946427 0.475669 -0.894467 0.477172 0.471590 0.474349 -0.902545 0.464895 -0.903893 0.462884 -0.904250 0.472273 0.471823 -0.865966 0.481533 0.483791 -0.907554 0.459930 0.466570 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3028 9.4052 9.3890 9.4035 8.8199 0.4816 0.4712 0.5319 0.5323 8.9464 0.5243 8.8945 0.5228 0.5284 0.5257 8.9025 0.5351 8.9039 0.5371 8.9042 0.5277 0.5282 8.8660 0.5185 0.5162 8.9076 0.5401 0.5334 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6972 -0.4052 -0.3890 -0.4035 -0.8199 0.5184 0.5288 0.4681 0.4677 -0.9464 0.4757 -0.8945 0.4772 0.4716 0.4743 -0.9025 0.4649 -0.9039 0.4629 -0.9042 0.4723 0.4718 -0.8660 0.4815 0.4838 -0.9076 0.4599 0.4666 3.6752 0.9987 1.0101 1.0002 1.8090 0.7520 0.7337 0.8006 0.8017 1.6215 0.7985 1.7049 0.7966 0.8086 0.7599 1.6519 0.7685 1.6481 0.7726 1.6653 0.8033 0.7631 1.7339 0.7730 0.7517 1.6458 0.7798 0.8050 3.6752 0.9987 1.0101 1.0002 1.8090 0.7520 0.7337 0.8006 0.8017 1.6215 0.7985 1.7049 0.7966 0.8086 0.7599 1.6519 0.7685 1.6481 0.7726 1.6653 0.8033 0.7631 1.7339 0.7730 0.7517 1.6458 0.7798 0.8050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9333 0.9788 0.9032 0.7803 0.5257 0.4441 0.2221 0.2850 0.6748 0.1248 0.6795 0.1213 0.6430 0.6266 0.1521 0.6228 0.7580 0.1310 0.1697 0.1797 0.7695 0.7675 0.6318 0.7612 0.1702 0.7034 0.7508 0.7629 0.6739 0 1 0 2 0 3 0 4 4 5 4 6 5 19 6 9 7 15 7 22 8 17 8 22 9 10 9 13 10 11 11 12 11 14 11 27 12 17 13 15 15 16 17 18 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011651058 -934.232140005134 -2.54146 3.91319 1.37174 17.96922 -16.00552 1.96370 5.33695 -6.32713 -0.99018 2.59195 6.58822 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2842,-1.6383,-.4357;-.2216,-.6942,-1.3327;-.1134,-2.9062,-.8238;1.6803,-1.5462,-.4037;-.218,-1.4013,.9516;-1.2303,-1.5478,1.0315;-.0108,-.4405,1.4067;2.7585,1.6153,.9878;1.1997,2.0913,-1.442;.0982,.7771,2.007;-.4244,1.3829,1.4294;-1.3757,2.2065,.2573;-.7411,2.3655,-.4861;1.0286,1.1197,2.0057;-1.6882,3.0742,.5339;2.603,1.7208,1.9473;3.1496,1.0445,2.3601;.3693,2.5006,-1.7545;.0312,1.8848,-2.4119;-2.7457,-1.6541,1.0658;-2.9913,-.9324,.4318;-2.9676,-2.4752,.6125;2.6764,1.2707,-.7701;2.4753,.3261,-.7597;3.4891,1.3525,-1.2805;-3.1794,.332,-.6855;-2.6787,-.0267,-1.4255;-2.6049,1.0462,-.3397; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.7492395865 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 1.864e-02 Time for diagonalization 0.024 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 0.042 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2842,-1.6383,-.4357;-.2216,-.6942,-1.3327;-.1134,-2.9062,-.8238;1.6803,-1.5462,-.4037;-.218,-1.4013,.9516;-1.2303,-1.5478,1.0315;-.0108,-.4405,1.4067;2.7585,1.6153,.9878;1.1997,2.0913,-1.442;.0982,.7771,2.007;-.4244,1.3829,1.4294;-1.3757,2.2065,.2573;-.7411,2.3655,-.4861;1.0286,1.1197,2.0057;-1.6882,3.0742,.5339;2.603,1.7208,1.9473;3.1496,1.0445,2.3601;.3693,2.5006,-1.7545;.0312,1.8848,-2.4119;-2.7457,-1.6541,1.0658;-2.9913,-.9324,.4318;-2.9676,-2.4752,.6125;2.6764,1.2707,-.7701;2.4753,.3261,-.7597;3.4891,1.3525,-1.2805;-3.1794,.332,-.6855;-2.6787,-.0267,-1.4255;-2.6049,1.0462,-.3397; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1976 GEPOL Volume 1269.4840 GEPOL Surface-area 934.9921 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31692249 946.74923959 -1881.06616208 -3181.75733176 1300.69116968 -0.07588364 -1862.84838751 928.53146502 2.00623076 55.999978928444 55.999978928444 111.999957856887 -59.254120417142 -5.084591589394 -64.338712006536 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7574 -681.5726 -681.5578 -530.9203 -530.8662 -530.4789 -530.4616 -530.3295 -530.2876 -530.2556 -530.2426 -192.1807 -35.6751 -34.4075 -34.2767 -31.2888 -30.8651 -30.5809 -30.5290 -30.2956 -30.0621 -29.8961 -29.8107 -17.6278 -17.0782 -16.5498 -16.3596 -16.2585 -16.1661 -16.0697 -16.0018 -15.9973 -15.9111 -15.2575 -15.0001 -13.5634 -13.3452 -13.0805 -12.9298 -12.9168 -12.6015 -12.5315 -12.2791 -12.2070 -12.0989 -11.9381 -11.6445 -11.5186 -11.2715 -10.5429 -10.3931 -10.2839 -10.1861 -10.1732 -10.1311 -10.0699 2.7549 3.6022 4.2929 4.5466 5.1164 5.4858 5.8465 6.4133 7.0953 7.4535 7.7930 7.9350 8.1189 8.4065 8.8252 9.0650 9.5817 9.8735 10.2455 10.6982 11.6334 12.9297 14.1109 14.9934 21.6525 22.0938 22.5945 22.9125 23.5010 24.0572 24.1695 24.1839 24.5628 24.9016 25.2056 25.3984 25.7346 25.8637 26.5429 26.6611 27.1550 27.3158 28.0238 28.2652 28.3848 28.8891 29.6678 29.8243 30.0636 30.4192 30.8111 31.0585 31.1649 31.4841 31.7417 32.0505 32.2389 32.3973 32.5714 32.7545 32.9645 33.2962 33.4300 33.5372 33.6952 34.2890 34.4762 34.9699 35.4319 35.6184 36.1690 36.6846 36.9349 37.0650 37.7614 38.0806 38.7144 38.8826 40.8679 42.2367 42.5345 45.0272 46.2190 46.3628 47.3344 47.6303 47.6684 47.7519 47.8651 47.9778 48.0730 48.1518 48.1537 48.2167 48.3133 48.3423 48.4245 48.5740 48.6127 48.6376 48.7096 48.8836 48.9474 49.1231 49.1881 49.3424 50.3350 50.6929 51.6171 51.8161 52.4772 52.8075 53.1416 53.4513 53.9478 54.3487 55.0064 55.1927 56.6693 60.8362 66.2470 66.7488 67.2074 67.6797 68.3390 68.3810 68.9309 69.4685 69.8191 69.9516 72.1043 72.8908 73.6171 73.8656 74.1569 74.8795 75.4383 76.0253 76.6185 81.1238 82.8486 88.0419 89.0653 89.1874 270.3287 687.6257 689.1635 690.2460 693.8570 694.1137 695.6237 696.9199 699.1448 890.5314 891.3385 899.2971 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699475 -0.404926 -0.390483 -0.403975 -0.820072 0.518619 0.528700 0.468020 0.467863 -0.946249 0.475720 -0.894568 0.477290 0.471555 0.474361 -0.902465 0.464729 -0.904029 0.463002 -0.904026 0.472278 0.471812 -0.866870 0.481720 0.483615 -0.907744 0.460045 0.466603 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3005 9.4049 9.3905 9.4040 8.8201 0.4814 0.4713 0.5320 0.5321 8.9462 0.5243 8.8946 0.5227 0.5284 0.5256 8.9025 0.5353 8.9040 0.5370 8.9040 0.5277 0.5282 8.8669 0.5183 0.5164 8.9077 0.5400 0.5334 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6995 -0.4049 -0.3905 -0.4040 -0.8201 0.5186 0.5287 0.4680 0.4679 -0.9462 0.4757 -0.8946 0.4773 0.4716 0.4744 -0.9025 0.4647 -0.9040 0.4630 -0.9040 0.4723 0.4718 -0.8669 0.4817 0.4836 -0.9077 0.4600 0.4666 3.6720 0.9988 1.0084 1.0004 1.8094 0.7518 0.7339 0.8007 0.8015 1.6221 0.7984 1.7048 0.7965 0.8086 0.7599 1.6519 0.7686 1.6483 0.7728 1.6657 0.8033 0.7631 1.7328 0.7734 0.7519 1.6454 0.7794 0.8049 3.6720 0.9988 1.0084 1.0004 1.8094 0.7518 0.7339 0.8007 0.8015 1.6221 0.7984 1.7048 0.7965 0.8086 0.7599 1.6519 0.7686 1.6483 0.7728 1.6657 0.8033 0.7631 1.7328 0.7734 0.7519 1.6454 0.7794 0.8049 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9339 0.9768 0.9010 0.7802 0.5253 0.4444 0.2222 0.2849 0.6750 0.1248 0.6792 0.1213 0.6428 0.6271 0.1522 0.6222 0.7580 0.1312 0.1701 0.1793 0.7696 0.7673 0.6323 0.7613 0.1698 0.7017 0.7509 0.7635 0.6733 0 1 0 2 0 3 0 4 4 5 4 6 5 19 6 9 7 15 7 22 8 17 8 22 9 10 9 13 10 11 11 12 11 14 11 27 12 17 13 15 15 16 17 18 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011655781 -934.232202089463 -2.56717 3.94318 1.37601 17.86600 -15.92660 1.93939 5.36605 -6.35645 -0.99040 2.57596 6.54756 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2881,-1.6262,-.4401;-.2159,-.6729,-1.3274;-.1106,-2.8908,-.8452;1.6856,-1.5357,-.4069;-.2151,-1.4003,.9485;-1.2276,-1.55,1.0306;-.0123,-.4377,1.404;2.7565,1.614,.9898;1.2026,2.0904,-1.4394;.0957,.7757,2.0143;-.4253,1.382,1.4353;-1.3709,2.1996,.2541;-.7383,2.3548,-.4924;1.0263,1.1177,2.0098;-1.6891,3.0691,.5194;2.6017,1.7208,1.9489;3.1504,1.0455,2.3602;.3737,2.4991,-1.7562;.0407,1.8813,-2.4172;-2.7435,-1.6529,1.0748;-2.9918,-.9339,.4396;-2.9723,-2.4745,.6255;2.6742,1.2643,-.7661;2.4749,.3185,-.7553;3.4858,1.3473,-1.2793;-3.188,.3309,-.6794;-2.7024,-.0278,-1.4318;-2.6011,1.0397,-.3411; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 947.1574689814 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 1.858e-02 Time for diagonalization 0.013 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 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2881,-1.6262,-.4401;-.2159,-.6729,-1.3274;-.1106,-2.8908,-.8452;1.6856,-1.5357,-.4069;-.2151,-1.4003,.9485;-1.2276,-1.55,1.0306;-.0123,-.4377,1.404;2.7565,1.614,.9898;1.2026,2.0904,-1.4394;.0957,.7757,2.0143;-.4253,1.382,1.4353;-1.3709,2.1996,.2541;-.7383,2.3548,-.4924;1.0263,1.1177,2.0098;-1.6891,3.0691,.5194;2.6017,1.7208,1.9489;3.1504,1.0455,2.3602;.3737,2.4991,-1.7562;.0407,1.8813,-2.4172;-2.7435,-1.6529,1.0748;-2.9918,-.9339,.4396;-2.9723,-2.4745,.6255;2.6742,1.2643,-.7661;2.4749,.3185,-.7553;3.4858,1.3473,-1.2793;-3.188,.3309,-.6794;-2.7024,-.0278,-1.4318;-2.6011,1.0397,-.3411; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1972 GEPOL Volume 1270.0503 GEPOL Surface-area 934.8083 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31707872 947.15746898 -1881.47454770 -3182.59020313 1301.11565543 -0.07580204 -1862.82995704 928.51287833 2.00625107 55.999966419601 55.999966419601 111.999932839203 -59.251584837954 -5.084421938509 -64.336006776463 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7701 -681.5726 -681.5569 -530.9326 -530.8606 -530.4801 -530.4670 -530.3409 -530.2888 -530.2549 -530.2460 -192.1927 -35.6714 -34.4072 -34.2731 -31.2908 -30.8547 -30.5750 -30.5281 -30.2928 -30.0556 -29.8891 -29.8144 -17.6285 -17.0712 -16.5388 -16.3519 -16.2523 -16.1610 -16.0634 -15.9915 -15.9805 -15.9039 -15.2549 -14.9961 -13.5681 -13.3453 -13.0814 -12.9305 -12.9219 -12.6036 -12.5307 -12.2851 -12.2113 -12.0984 -11.9434 -11.6472 -11.5199 -11.2736 -10.5363 -10.3961 -10.2858 -10.1899 -10.1732 -10.1319 -10.0679 2.7585 3.6006 4.2889 4.5460 5.1125 5.4555 5.8548 6.4152 7.0961 7.4504 7.7988 7.9149 8.1044 8.4070 8.8240 9.0552 9.5789 9.8649 10.2310 10.6906 11.6256 12.9050 14.0709 14.9767 21.6527 22.0959 22.5981 22.9119 23.4947 24.0564 24.1735 24.1920 24.5632 24.9092 25.2003 25.3913 25.7141 25.8639 26.5472 26.6505 27.1519 27.3162 28.0256 28.2473 28.4002 28.9020 29.6561 29.8246 30.0778 30.4135 30.8248 31.0571 31.1458 31.5097 31.7487 32.0603 32.2436 32.3996 32.5684 32.7735 32.9791 33.2827 33.4339 33.5619 33.6848 34.3097 34.4751 34.9677 35.4229 35.6260 36.2078 36.6846 36.9389 37.0404 37.7666 38.0602 38.6068 38.8698 40.8572 42.2130 42.5332 45.0158 46.2178 46.3235 47.3307 47.6149 47.6683 47.7492 47.8507 47.9707 48.0763 48.1467 48.1629 48.2164 48.3094 48.3378 48.4271 48.5810 48.6071 48.6443 48.6976 48.8839 48.9377 49.1074 49.1869 49.3516 50.3328 50.6709 51.6064 51.7938 52.4746 52.8065 53.1454 53.4284 53.9587 54.3463 55.0054 55.2020 56.6768 60.8383 66.3343 66.7172 67.1697 67.6769 68.3396 68.3864 68.9405 69.4499 69.7965 69.9392 72.0579 72.9067 73.6200 73.8305 74.1480 74.8502 75.4583 75.9858 76.5670 81.0287 82.8427 88.0045 89.0405 89.1630 270.2900 687.6452 689.1742 690.2459 693.8779 694.1188 695.6531 696.8982 699.1553 890.5133 891.3090 899.2738 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.701284 -0.404521 -0.392020 -0.404642 -0.819832 0.518754 0.528508 0.468011 0.467905 -0.945540 0.475795 -0.894677 0.477283 0.471473 0.474283 -0.902565 0.464596 -0.903924 0.462868 -0.903792 0.472246 0.471852 -0.867699 0.482007 0.483415 -0.907622 0.460050 0.466505 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2987 9.4045 9.3920 9.4046 8.8198 0.4812 0.4715 0.5320 0.5321 8.9455 0.5242 8.8947 0.5227 0.5285 0.5257 8.9026 0.5354 8.9039 0.5371 8.9038 0.5278 0.5281 8.8677 0.5180 0.5166 8.9076 0.5400 0.5335 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7013 -0.4045 -0.3920 -0.4046 -0.8198 0.5188 0.5285 0.4680 0.4679 -0.9455 0.4758 -0.8947 0.4773 0.4715 0.4743 -0.9026 0.4646 -0.9039 0.4629 -0.9038 0.4722 0.4719 -0.8677 0.4820 0.4834 -0.9076 0.4600 0.4665 3.6696 0.9993 1.0067 1.0003 1.8100 0.7517 0.7339 0.8007 0.8016 1.6234 0.7982 1.7047 0.7966 0.8086 0.7600 1.6517 0.7687 1.6487 0.7730 1.6661 0.8034 0.7630 1.7319 0.7736 0.7521 1.6453 0.7789 0.8049 3.6696 0.9993 1.0067 1.0003 1.8100 0.7517 0.7339 0.8007 0.8016 1.6234 0.7982 1.7047 0.7966 0.8086 0.7600 1.6517 0.7687 1.6487 0.7730 1.6661 0.8034 0.7630 1.7319 0.7736 0.7521 1.6453 0.7789 0.8049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9348 0.9750 0.8983 0.7812 0.5249 0.4440 0.2224 0.2855 0.6750 0.1249 0.6789 0.1216 0.6431 0.6275 0.1519 0.6217 0.7581 0.1315 0.1707 0.1789 0.7698 0.7673 0.6327 0.7614 0.1694 0.6996 0.7511 0.7643 0.6729 0 1 0 2 0 3 0 4 4 5 4 6 5 19 6 9 7 15 7 22 8 17 8 22 9 10 9 13 10 11 11 12 11 14 11 27 12 17 13 15 15 16 17 18 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011666693 -934.232219226188 -2.61472 3.96509 1.35037 17.73100 -15.82682 1.90418 5.39593 -6.40372 -1.00780 2.54265 6.46289 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2899,-1.615,-.4452;-.212,-.6528,-1.323;-.1103,-2.8759,-.8636;1.6885,-1.5287,-.4103;-.2116,-1.4013,.9457;-1.2239,-1.5518,1.0305;-.0097,-.4409,1.4074;2.754,1.6131,.9921;1.2067,2.0875,-1.4392;.093,.7739,2.0174;-.4257,1.3792,1.4351;-1.3677,2.192,.2467;-.7316,2.3471,-.497;1.0234,1.1166,2.0136;-1.691,3.0617,.5052;2.5998,1.7212,1.9513;3.1499,1.0467,2.3621;.3799,2.4984,-1.759;.0502,1.8817,-2.4221;-2.7391,-1.6519,1.0829;-2.991,-.9344,.4475;-2.9747,-2.4739,.6378;2.6743,1.261,-.7624;2.4734,.3153,-.7503;3.4847,1.342,-1.2774;-3.1983,.3301,-.6732;-2.7262,-.0274,-1.4345;-2.6029,1.035,-.3411; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 947.5694821550 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 1.866e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.041 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2899,-1.615,-.4452;-.212,-.6528,-1.323;-.1103,-2.8759,-.8636;1.6885,-1.5287,-.4103;-.2116,-1.4013,.9457;-1.2239,-1.5518,1.0305;-.0097,-.4409,1.4074;2.754,1.6131,.9921;1.2067,2.0875,-1.4392;.093,.7739,2.0174;-.4257,1.3792,1.4351;-1.3677,2.192,.2467;-.7316,2.3471,-.497;1.0234,1.1166,2.0136;-1.691,3.0617,.5052;2.5998,1.7212,1.9513;3.1499,1.0467,2.3621;.3799,2.4984,-1.759;.0502,1.8817,-2.4221;-2.7391,-1.6519,1.0829;-2.991,-.9344,.4475;-2.9747,-2.4739,.6378;2.6743,1.261,-.7624;2.4734,.3153,-.7503;3.4847,1.342,-1.2774;-3.1983,.3301,-.6732;-2.7262,-.0274,-1.4345;-2.6029,1.035,-.3411; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1974 GEPOL Volume 1270.4013 GEPOL Surface-area 934.7543 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31715739 947.56948216 -1881.88663955 -3183.42255471 1301.53591516 -0.07567352 -1862.82376088 928.50660349 2.00625796 55.999954207415 55.999954207415 111.999908414831 -59.250870761975 -5.084423206560 -64.335293968535 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7758 -681.5770 -681.5527 -530.9358 -530.8542 -530.4794 -530.4711 -530.3459 -530.2831 -530.2554 -530.2370 -192.1981 -35.6697 -34.4053 -34.2744 -31.2915 -30.8533 -30.5740 -30.5278 -30.2921 -30.0552 -29.8882 -29.8159 -17.6318 -17.0651 -16.5387 -16.3471 -16.2481 -16.1571 -16.0596 -15.9872 -15.9733 -15.9062 -15.2553 -14.9926 -13.5724 -13.3466 -13.0830 -12.9312 -12.9251 -12.6033 -12.5311 -12.2883 -12.2120 -12.0996 -11.9440 -11.6495 -11.5215 -11.2768 -10.5333 -10.3960 -10.2855 -10.1909 -10.1725 -10.1311 -10.0659 2.7652 3.6027 4.2896 4.5501 5.1161 5.4413 5.8637 6.4201 7.0964 7.4545 7.8067 7.9072 8.0969 8.4096 8.8279 9.0495 9.5798 9.8600 10.2282 10.6670 11.6284 12.9016 14.0505 14.9698 21.6484 22.0872 22.5992 22.9105 23.4889 24.0514 24.1717 24.2070 24.5656 24.9208 25.1982 25.3915 25.7074 25.8656 26.5482 26.6483 27.1550 27.3266 28.0250 28.2359 28.4115 28.9145 29.6576 29.8255 30.0905 30.4162 30.8375 31.0467 31.1372 31.5319 31.7615 32.0756 32.2478 32.4005 32.5707 32.7937 32.9881 33.2851 33.4272 33.5838 33.6784 34.3278 34.4701 34.9680 35.4152 35.6220 36.2448 36.6867 36.9364 37.0320 37.7678 38.0383 38.5443 38.8549 40.8514 42.2220 42.5420 45.0117 46.2050 46.3182 47.3353 47.6024 47.6683 47.7467 47.8450 47.9645 48.0766 48.1437 48.1690 48.2152 48.3041 48.3336 48.4247 48.5838 48.6122 48.6441 48.6989 48.8834 48.9351 49.0918 49.1868 49.3597 50.3257 50.6647 51.6035 51.7758 52.4787 52.8131 53.1535 53.4221 53.9734 54.3537 55.0097 55.1913 56.6763 60.8459 66.4059 66.6942 67.1692 67.6968 68.3733 68.4024 68.9555 69.4540 69.7861 69.9215 72.0250 72.9389 73.6328 73.8305 74.1620 74.8253 75.4764 75.9499 76.5597 80.9844 82.8411 87.9935 89.0317 89.1438 270.2736 687.6691 689.1848 690.2496 693.9043 694.1273 695.6764 696.8836 699.1360 890.5008 891.2953 899.2607 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.702010 -0.403937 -0.392820 -0.405240 -0.819551 0.518948 0.528311 0.468007 0.467917 -0.945042 0.475788 -0.894748 0.477269 0.471414 0.474171 -0.902707 0.464498 -0.903845 0.462716 -0.903666 0.472224 0.471923 -0.868219 0.482256 0.483300 -0.907474 0.460016 0.466482 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2980 9.4039 9.3928 9.4052 8.8196 0.4811 0.4717 0.5320 0.5321 8.9450 0.5242 8.8947 0.5227 0.5286 0.5258 8.9027 0.5355 8.9038 0.5373 8.9037 0.5278 0.5281 8.8682 0.5177 0.5167 8.9075 0.5400 0.5335 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7020 -0.4039 -0.3928 -0.4052 -0.8196 0.5189 0.5283 0.4680 0.4679 -0.9450 0.4758 -0.8947 0.4773 0.4714 0.4742 -0.9027 0.4645 -0.9038 0.4627 -0.9037 0.4722 0.4719 -0.8682 0.4823 0.4833 -0.9075 0.4600 0.4665 3.6686 1.0002 1.0057 0.9998 1.8105 0.7514 0.7341 0.8007 0.8016 1.6243 0.7981 1.7046 0.7967 0.8086 0.7600 1.6515 0.7688 1.6491 0.7732 1.6663 0.8034 0.7629 1.7315 0.7738 0.7522 1.6453 0.7785 0.8049 3.6686 1.0002 1.0057 0.9998 1.8105 0.7514 0.7341 0.8007 0.8016 1.6243 0.7981 1.7046 0.7967 0.8086 0.7600 1.6515 0.7688 1.6491 0.7732 1.6663 0.8034 0.7629 1.7315 0.7738 0.7522 1.6453 0.7785 0.8049 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9360 0.9740 0.8962 0.7816 0.5246 0.4442 0.2225 0.2855 0.6749 0.1250 0.6785 0.1219 0.6434 0.6278 0.1516 0.6213 0.7582 0.1317 0.1711 0.1787 0.7699 0.7674 0.6330 0.7614 0.1691 0.6981 0.7512 0.7650 0.6726 0 1 0 2 0 3 0 4 4 5 4 6 5 19 6 9 7 15 7 22 8 17 8 22 9 10 9 13 10 11 11 12 11 14 11 27 12 17 13 15 15 16 17 18 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011675398 -934.232206011274 -2.64336 3.97329 1.32993 17.61088 -15.73723 1.87365 5.43831 -6.44644 -1.00813 2.50910 6.37763 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2909,-1.6088,-.4504;-.2112,-.6419,-1.3211;-.1101,-2.8673,-.8752;1.6902,-1.5249,-.4164;-.2069,-1.4026,.9422;-1.2188,-1.5539,1.03;-.0078,-.4419,1.4044;2.7514,1.6135,.9955;1.2142,2.0876,-1.4391;.0911,.7709,2.0188;-.4261,1.3757,1.4347;-1.3641,2.184,.2374;-.7267,2.3407,-.5051;1.021,1.1143,2.0172;-1.6924,3.0529,.4914;2.5972,1.7222,1.9549;3.1484,1.0485,2.3658;.3891,2.5006,-1.7612;.0629,1.8865,-2.4273;-2.7327,-1.6507,1.0905;-2.9895,-.935,.4552;-2.9746,-2.4736,.6507;2.6761,1.2601,-.758;2.4713,.3153,-.7447;3.4858,1.3374,-1.2741;-3.2119,.3308,-.6636;-2.7563,-.0247,-1.4351;-2.6083,1.0325,-.3401; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 947.7300029929 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 1.860e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2909,-1.6088,-.4504;-.2112,-.6419,-1.3211;-.1101,-2.8673,-.8752;1.6902,-1.5249,-.4164;-.2069,-1.4026,.9422;-1.2188,-1.5539,1.03;-.0078,-.4419,1.4044;2.7514,1.6135,.9955;1.2142,2.0876,-1.4391;.0911,.7709,2.0188;-.4261,1.3757,1.4347;-1.3641,2.184,.2374;-.7267,2.3407,-.5051;1.021,1.1143,2.0172;-1.6924,3.0529,.4914;2.5972,1.7222,1.9549;3.1484,1.0485,2.3658;.3891,2.5006,-1.7612;.0629,1.8865,-2.4273;-2.7327,-1.6507,1.0905;-2.9895,-.935,.4552;-2.9746,-2.4736,.6507;2.6761,1.2601,-.758;2.4713,.3153,-.7447;3.4858,1.3374,-1.2741;-3.2119,.3308,-.6636;-2.7563,-.0247,-1.4351;-2.6083,1.0325,-.3401; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1971 GEPOL Volume 1270.5177 GEPOL Surface-area 935.2629 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31719003 947.73000299 -1882.04719302 -3183.75436505 1301.70717202 -0.07569086 -1862.82949070 928.51230067 2.00625182 55.999945179978 55.999945179978 111.999890359957 -59.251646461286 -5.084544281822 -64.336190743108 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7748 -681.5789 -681.5481 -530.9325 -530.8513 -530.4773 -530.4738 -530.3498 -530.2778 -530.2558 -530.2293 -192.1919 -35.6707 -34.4029 -34.2782 -31.2953 -30.8564 -30.5740 -30.5292 -30.2922 -30.0565 -29.8899 -29.8182 -17.6345 -17.0614 -16.5444 -16.3434 -16.2467 -16.1572 -16.0583 -15.9860 -15.9704 -15.9143 -15.2576 -14.9907 -13.5752 -13.3471 -13.0858 -12.9321 -12.9263 -12.6026 -12.5291 -12.2920 -12.2111 -12.1001 -11.9432 -11.6503 -11.5213 -11.2785 -10.5326 -10.3950 -10.2847 -10.1928 -10.1713 -10.1303 -10.0665 2.7718 3.6050 4.2920 4.5566 5.1227 5.4273 5.8705 6.4278 7.1002 7.4611 7.8156 7.8995 8.0934 8.4114 8.8374 9.0457 9.5812 9.8553 10.2342 10.6680 11.6366 12.9075 14.0535 14.9831 21.6532 22.0823 22.6000 22.9087 23.4899 24.0528 24.1701 24.2148 24.5670 24.9287 25.1985 25.3943 25.7085 25.8647 26.5523 26.6446 27.1607 27.3442 28.0206 28.2305 28.4198 28.9177 29.6528 29.8241 30.1029 30.4164 30.8460 31.0318 31.1383 31.5440 31.7643 32.0965 32.2540 32.4047 32.5774 32.8087 32.9959 33.2900 33.4168 33.5993 33.6763 34.3347 34.4647 34.9647 35.4045 35.6250 36.2605 36.6869 36.9269 37.0282 37.7526 37.9946 38.4826 38.8498 40.8533 42.2256 42.5616 45.0237 46.2007 46.3258 47.3434 47.6005 47.6642 47.7478 47.8452 47.9591 48.0743 48.1437 48.1721 48.2148 48.3018 48.3311 48.4248 48.5854 48.6210 48.6444 48.7076 48.8781 48.9424 49.0952 49.1894 49.3683 50.3364 50.6586 51.5984 51.7771 52.4864 52.8254 53.1649 53.4112 53.9810 54.3592 55.0189 55.1872 56.6875 60.8701 66.4566 66.7019 67.1978 67.7298 68.4043 68.4307 68.9892 69.4585 69.7966 69.9390 71.9832 72.9699 73.6451 73.8312 74.1736 74.8167 75.5086 75.9314 76.5709 80.9821 82.8602 88.0166 89.0470 89.1447 270.2916 687.6872 689.1993 690.2515 693.9219 694.1341 695.6966 696.8751 699.1549 890.5016 891.3098 899.2764 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.701270 -0.403154 -0.392780 -0.405762 -0.819197 0.519150 0.528142 0.468029 0.467947 -0.944602 0.475758 -0.894771 0.477206 0.471390 0.474007 -0.902831 0.464441 -0.903923 0.462644 -0.903646 0.472250 0.472010 -0.868564 0.482459 0.483295 -0.907393 0.460087 0.466537 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2987 9.4032 9.3928 9.4058 8.8192 0.4808 0.4719 0.5320 0.5321 8.9446 0.5242 8.8948 0.5228 0.5286 0.5260 8.9028 0.5356 8.9039 0.5374 8.9036 0.5277 0.5280 8.8686 0.5175 0.5167 8.9074 0.5399 0.5335 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7013 -0.4032 -0.3928 -0.4058 -0.8192 0.5192 0.5281 0.4680 0.4679 -0.9446 0.4758 -0.8948 0.4772 0.4714 0.4740 -0.9028 0.4644 -0.9039 0.4626 -0.9036 0.4723 0.4720 -0.8686 0.4825 0.4833 -0.9074 0.4601 0.4665 3.6697 1.0011 1.0057 0.9992 1.8109 0.7511 0.7342 0.8007 0.8016 1.6249 0.7981 1.7045 0.7969 0.8086 0.7601 1.6513 0.7688 1.6492 0.7733 1.6662 0.8034 0.7628 1.7312 0.7738 0.7522 1.6453 0.7780 0.8048 3.6697 1.0011 1.0057 0.9992 1.8109 0.7511 0.7342 0.8007 0.8016 1.6249 0.7981 1.7045 0.7969 0.8086 0.7601 1.6513 0.7688 1.6492 0.7733 1.6662 0.8034 0.7628 1.7312 0.7738 0.7522 1.6453 0.7780 0.8048 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9378 0.9742 0.8946 0.7822 0.5244 0.4443 0.2225 0.2855 0.6748 0.1251 0.6781 0.1224 0.6438 0.6281 0.1512 0.6212 0.7584 0.1319 0.1714 0.1785 0.7700 0.7675 0.6332 0.7614 0.1690 0.6970 0.7513 0.7657 0.6724 0 1 0 2 0 3 0 4 4 5 4 6 5 19 6 9 7 15 7 22 8 17 8 22 9 10 9 13 10 11 11 12 11 14 11 27 12 17 13 15 15 16 17 18 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011675043 -934.232211712200 -2.66668 3.97233 1.30565 17.54488 -15.68895 1.85593 5.47533 -6.49010 -1.01477 2.48575 6.31828 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2909,-1.6088,-.4504;-.2112,-.6419,-1.3211;-.1101,-2.8673,-.8752;1.6902,-1.5249,-.4164;-.2069,-1.4026,.9422;-1.2188,-1.5539,1.03;-.0078,-.4419,1.4044;2.7514,1.6135,.9955;1.2142,2.0876,-1.4391;.0911,.7709,2.0188;-.4261,1.3757,1.4347;-1.3641,2.184,.2374;-.7267,2.3407,-.5051;1.021,1.1143,2.0172;-1.6924,3.0529,.4914;2.5972,1.7222,1.9549;3.1484,1.0485,2.3658;.3891,2.5006,-1.7612;.0629,1.8865,-2.4273;-2.7327,-1.6507,1.0905;-2.9895,-.935,.4552;-2.9746,-2.4736,.6507;2.6761,1.2601,-.758;2.4713,.3153,-.7447;3.4858,1.3374,-1.2741;-3.2119,.3308,-.6636;-2.7563,-.0247,-1.4351;-2.6083,1.0325,-.3401; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 947.7300029929 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 1.860e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.2909,-1.6088,-.4504;-.2112,-.6419,-1.3211;-.1101,-2.8673,-.8752;1.6902,-1.5249,-.4164;-.2069,-1.4026,.9422;-1.2188,-1.5539,1.03;-.0078,-.4419,1.4044;2.7514,1.6135,.9955;1.2142,2.0876,-1.4391;.0911,.7709,2.0188;-.4261,1.3757,1.4347;-1.3641,2.184,.2374;-.7267,2.3407,-.5051;1.021,1.1143,2.0172;-1.6924,3.0529,.4914;2.5972,1.7222,1.9549;3.1484,1.0485,2.3658;.3891,2.5006,-1.7612;.0629,1.8865,-2.4273;-2.7327,-1.6507,1.0905;-2.9895,-.935,.4552;-2.9746,-2.4736,.6507;2.6761,1.2601,-.758;2.4713,.3153,-.7447;3.4858,1.3374,-1.2741;-3.2119,.3308,-.6636;-2.7563,-.0247,-1.4351;-2.6083,1.0325,-.3401; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1971 GEPOL Volume 1270.5177 GEPOL Surface-area 935.2629 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31718695 947.73000299 -1882.04718994 -3183.75414037 1301.70695043 -0.07569044 -1862.82929260 928.51210565 2.00625203 55.999945183825 55.999945183825 111.999890367651 -59.251641191007 -5.084544184613 -64.336185375620 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7757 -681.5796 -681.5457 -530.9325 -530.8562 -530.4768 -530.4744 -530.3491 -530.2790 -530.2525 -530.2264 -192.1923 -35.6708 -34.4030 -34.2781 -31.2953 -30.8577 -30.5741 -30.5291 -30.2918 -30.0564 -29.8895 -29.8179 -17.6345 -17.0614 -16.5455 -16.3433 -16.2467 -16.1573 -16.0582 -15.9858 -15.9702 -15.9138 -15.2578 -14.9906 -13.5751 -13.3471 -13.0864 -12.9321 -12.9263 -12.6024 -12.5291 -12.2920 -12.2110 -12.0999 -11.9431 -11.6501 -11.5213 -11.2787 -10.5338 -10.3949 -10.2845 -10.1927 -10.1713 -10.1294 -10.0657 2.7717 3.6050 4.2919 4.5566 5.1227 5.4272 5.8703 6.4277 7.1001 7.4612 7.8158 7.8996 8.0933 8.4116 8.8372 9.0457 9.5814 9.8554 10.2342 10.6680 11.6365 12.9073 14.0535 14.9829 21.6533 22.0823 22.5999 22.9087 23.4898 24.0529 24.1701 24.2148 24.5671 24.9288 25.1985 25.3942 25.7084 25.8646 26.5525 26.6446 27.1607 27.3443 28.0207 28.2305 28.4199 28.9177 29.6526 29.8241 30.1028 30.4161 30.8457 31.0317 31.1381 31.5436 31.7644 32.0966 32.2540 32.4046 32.5773 32.8087 32.9963 33.2900 33.4168 33.5993 33.6762 34.3347 34.4648 34.9648 35.4048 35.6250 36.2604 36.6869 36.9269 37.0281 37.7527 37.9946 38.4825 38.8498 40.8533 42.2256 42.5614 45.0236 46.2006 46.3259 47.3433 47.6005 47.6635 47.7477 47.8452 47.9590 48.0738 48.1440 48.1721 48.2150 48.3017 48.3311 48.4248 48.5860 48.6212 48.6445 48.7077 48.8782 48.9426 49.0952 49.1897 49.3684 50.3364 50.6587 51.5983 51.7771 52.4866 52.8255 53.1647 53.4110 53.9811 54.3591 55.0192 55.1874 56.6873 60.8700 66.4558 66.7017 67.1978 67.7302 68.4046 68.4304 68.9892 69.4586 69.7965 69.9388 71.9834 72.9689 73.6452 73.8317 74.1737 74.8169 75.5086 75.9316 76.5709 80.9821 82.8600 88.0165 89.0471 89.1443 270.2912 687.6861 689.2000 690.2518 693.9211 694.1345 695.6971 696.8755 699.1551 890.5008 891.3111 899.2764 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.701256 -0.403158 -0.392757 -0.405769 -0.819196 0.519154 0.528141 0.468019 0.467956 -0.944596 0.475752 -0.894766 0.477203 0.471385 0.474002 -0.902789 0.464423 -0.903938 0.462655 -0.903658 0.472246 0.472018 -0.868635 0.482491 0.483319 -0.907355 0.460081 0.466516 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2987 9.4032 9.3928 9.4058 8.8192 0.4808 0.4719 0.5320 0.5320 8.9446 0.5242 8.8948 0.5228 0.5286 0.5260 8.9028 0.5356 8.9039 0.5373 8.9037 0.5278 0.5280 8.8686 0.5175 0.5167 8.9074 0.5399 0.5335 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7013 -0.4032 -0.3928 -0.4058 -0.8192 0.5192 0.5281 0.4680 0.4680 -0.9446 0.4758 -0.8948 0.4772 0.4714 0.4740 -0.9028 0.4644 -0.9039 0.4627 -0.9037 0.4722 0.4720 -0.8686 0.4825 0.4833 -0.9074 0.4601 0.4665 3.6697 1.0011 1.0057 0.9992 1.8109 0.7511 0.7342 0.8007 0.8016 1.6249 0.7981 1.7046 0.7969 0.8086 0.7601 1.6514 0.7688 1.6491 0.7732 1.6662 0.8034 0.7628 1.7312 0.7738 0.7522 1.6453 0.7780 0.8049 3.6697 1.0011 1.0057 0.9992 1.8109 0.7511 0.7342 0.8007 0.8016 1.6249 0.7981 1.7046 0.7969 0.8086 0.7601 1.6514 0.7688 1.6491 0.7732 1.6662 0.8034 0.7628 1.7312 0.7738 0.7522 1.6453 0.7780 0.8049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9378 0.9742 0.8946 0.7822 0.5243 0.4443 0.2225 0.2855 0.6748 0.1251 0.6781 0.1224 0.6438 0.6281 0.1512 0.6212 0.7584 0.1319 0.1714 0.1785 0.7700 0.7675 0.6332 0.7614 0.1690 0.6970 0.7512 0.7657 0.6724 0 1 0 2 0 3 0 4 4 5 4 6 5 19 6 9 7 15 7 22 8 17 8 22 9 10 9 13 10 11 11 12 11 14 11 27 12 17 13 15 15 16 17 18 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011675043 -934.232208630890 -2.66668 3.97238 1.30570 17.54488 -15.68905 1.85584 5.47533 -6.49002 -1.01469 2.48568 6.31809