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:-.1346,-1.5153,.188;-1.2551,-2.3223,.3343;1.033,-2.2695,.2157;-.2266,-.841,-1.0432;-.1004,-.5591,1.3238;.7566,.0305,1.409;-.9564,.0625,1.4097;1.4979,3.4928,-.5903;-4.2104,-.5967,-.2242;-2.0984,.89,1.4711;-1.9813,1.4981,.6965;1.9333,.8961,1.4992;2.6259,.4199,.9851;-2.8511,.3023,1.2281;1.6729,1.6382,.9123;1.0873,2.6317,-.4594;1.4349,2.0553,-1.1717;-4.027,-.883,.6778;-3.4132,-1.6179,.5649;3.6746,-.4001,-.1789;3.2177,-.0607,-.9698;3.3663,-1.3104,-.0964;2.0018,.682,-2.1688;2.1239,.7756,-3.1196;1.2572,.0766,-2.0602;-1.6424,2.4296,-.6745;-.6725,2.5592,-.6184;-1.7611,1.7935,-1.3868; 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 945.4251011942 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 1.996e-02 Time for diagonalization 0.017 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 0.032 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:-.1346,-1.5153,.188;-1.2551,-2.3223,.3343;1.033,-2.2695,.2157;-.2266,-.841,-1.0432;-.1004,-.5591,1.3238;.7566,.0305,1.409;-.9564,.0625,1.4097;1.4979,3.4928,-.5903;-4.2104,-.5967,-.2242;-2.0984,.89,1.4711;-1.9813,1.4981,.6965;1.9333,.8961,1.4992;2.6259,.4199,.9851;-2.8511,.3023,1.2281;1.6729,1.6382,.9123;1.0873,2.6317,-.4594;1.4349,2.0553,-1.1717;-4.027,-.883,.6778;-3.4132,-1.6179,.5649;3.6746,-.4001,-.1789;3.2177,-.0607,-.9698;3.3663,-1.3104,-.0964;2.0018,.682,-2.1688;2.1239,.7756,-3.1196;1.2572,.0766,-2.0602;-1.6424,2.4296,-.6745;-.6725,2.5592,-.6184;-1.7611,1.7935,-1.3868; 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 1260.6386 GEPOL Surface-area 918.1517 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -934.31702023 945.42510119 -1879.74212142 -3178.54449436 1298.80237293 -0.08335648 -1862.83070714 928.51368691 2.00625013 56.000113370204 56.000113370204 112.000226740409 -59.249752012456 -5.083309427779 -64.333061440235 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 -681.7433 -681.7103 -681.6284 -530.9418 -530.8148 -530.6079 -530.5553 -530.3162 -530.2700 -530.2683 -530.2088 -192.2385 -35.7264 -34.4257 -34.3683 -31.3025 -30.8667 -30.6047 -30.5007 -30.3700 -30.1927 -29.8831 -29.7752 -17.6760 -17.1705 -16.7077 -16.3507 -16.2348 -16.0579 -16.0460 -15.9942 -15.9826 -15.8760 -15.3263 -15.0237 -13.4631 -13.3379 -13.0701 -13.0062 -12.7891 -12.6665 -12.6006 -12.4791 -12.2558 -12.2125 -11.9138 -11.7662 -11.5794 -11.3155 -10.5842 -10.4085 -10.3227 -10.2792 -10.1336 -10.0724 -10.0379 2.7252 3.5196 4.2259 4.6776 4.9597 5.8008 5.9974 6.4214 6.8296 7.2871 7.8006 7.9018 8.1333 8.4983 8.7729 8.8912 9.1772 9.7545 10.3858 10.5706 11.7638 12.7721 14.1318 14.8438 21.4938 22.1958 22.5625 22.8795 23.1972 23.5648 24.1001 24.2437 24.8234 25.0204 25.3738 25.7247 26.1488 26.4097 26.4817 26.6636 27.1540 27.3998 27.9870 28.1278 28.4993 28.9009 29.3672 29.8078 29.9253 29.9991 30.4898 30.7809 31.0494 31.4329 31.6822 31.8214 32.1802 32.3821 32.4156 32.5935 32.9282 33.1183 33.5291 33.6611 34.1179 34.5892 34.9593 34.9827 35.2854 36.3362 36.5923 36.7455 37.0106 37.5816 38.1432 38.3595 38.9290 40.2689 41.1507 41.3465 42.5441 45.0927 46.2476 46.5146 47.4003 47.5693 47.6540 47.7303 47.8951 47.9466 47.9984 48.1499 48.1802 48.1919 48.2858 48.3282 48.4349 48.4658 48.6171 48.6415 48.7504 48.8059 49.0467 49.1874 49.1977 49.3026 50.0916 51.0104 51.5405 51.8342 52.3025 52.7269 52.8591 53.3840 53.8112 54.6049 54.8005 56.0463 56.8151 61.0081 65.2055 66.2680 66.9453 67.0910 67.7255 68.0858 68.8290 69.3877 69.6947 70.3728 71.8015 72.5944 72.6904 73.3955 73.7722 74.3228 74.9842 75.8493 77.3769 80.9683 83.1033 87.8534 88.9643 89.2764 270.4896 687.0007 688.5146 691.2502 692.2850 693.4235 695.6683 697.1290 699.2218 890.3474 891.3727 899.0900 -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 0.700249 -0.392056 -0.396105 -0.406901 -0.817950 0.521314 0.523438 0.477545 0.471049 -0.941464 0.469080 -0.931704 0.463425 0.467119 0.467396 -0.884437 0.476972 -0.873185 0.467681 -0.901124 0.462708 0.460598 -0.869366 0.483585 0.479905 -0.907545 0.468586 0.461192 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 4.2998 9.3921 9.3961 9.4069 8.8180 0.4787 0.4766 0.5225 0.5290 8.9415 0.5309 8.9317 0.5366 0.5329 0.5326 8.8844 0.5230 8.8732 0.5323 8.9011 0.5373 0.5394 8.8694 0.5164 0.5201 8.9075 0.5314 0.5388 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 0.7002 -0.3921 -0.3961 -0.4069 -0.8180 0.5213 0.5234 0.4775 0.4710 -0.9415 0.4691 -0.9317 0.4634 0.4671 0.4674 -0.8844 0.4770 -0.8732 0.4677 -0.9011 0.4627 0.4606 -0.8694 0.4836 0.4799 -0.9075 0.4686 0.4612 3.6665 1.0093 1.0026 1.0017 1.8072 0.7497 0.7434 0.7575 0.7627 1.6294 0.8080 1.6418 0.8129 0.8075 0.8040 1.7154 0.7907 1.6815 0.7798 1.6491 0.8044 0.7800 1.7266 0.7526 0.7741 1.6438 0.8027 0.7732 3.6665 1.0093 1.0026 1.0017 1.8072 0.7497 0.7434 0.7575 0.7627 1.6294 0.8080 1.6418 0.8129 0.8075 0.8040 1.7154 0.7907 1.6815 0.7798 1.6491 0.8044 0.7800 1.7266 0.7526 0.7741 1.6438 0.8027 0.7732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9409 0.9507 0.8963 0.7930 0.4888 0.4657 0.2559 0.2731 0.7558 0.7642 0.6335 0.6550 0.1725 0.6550 0.6694 0.1572 0.1517 0.1334 0.6551 0.1340 0.1307 0.7426 0.6928 0.7629 0.1107 0.7509 0.7049 0.6681 0.7699 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 15 15 16 15 26 16 22 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011782146 -934.230914038166 2.21096 -1.65112 0.55984 17.64609 -15.56175 2.08434 -3.24337 -0.89010 -4.13347 4.66299 11.85238 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:-.1347,-1.5163,.1852;-1.2563,-2.3253,.3338;1.0311,-2.2725,.2116;-.227,-.8395,-1.0445;-.1015,-.5611,1.3238;.7566,.027,1.4068;-.9568,.0626,1.4099;1.4977,3.4944,-.593;-4.2176,-.5981,-.2194;-2.0973,.89,1.4722;-1.9798,1.4988,.6983;1.931,.8947,1.499;2.6267,.4215,.9861;-2.851,.3047,1.2284;1.6736,1.6373,.9119;1.0862,2.6339,-.4617;1.4366,2.0572,-1.1725;-4.028,-.8821,.6813;-3.4177,-1.619,.5664;3.677,-.3993,-.1767;3.2209,-.0632,-.9693;3.3689,-1.3077,-.0948;2.0049,.6843,-2.168;2.1268,.7753,-3.119;1.2589,.0805,-2.0581;-1.6439,2.4289,-.6766;-.6741,2.5599,-.6198;-1.7583,1.791,-1.3883; 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 945.0899756717 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 1.996e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.039 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:-.1347,-1.5163,.1852;-1.2563,-2.3253,.3338;1.0311,-2.2725,.2116;-.227,-.8395,-1.0445;-.1015,-.5611,1.3238;.7566,.027,1.4068;-.9568,.0626,1.4099;1.4977,3.4944,-.593;-4.2176,-.5981,-.2194;-2.0973,.89,1.4722;-1.9798,1.4988,.6983;1.931,.8947,1.499;2.6267,.4215,.9861;-2.851,.3047,1.2284;1.6736,1.6373,.9119;1.0862,2.6339,-.4617;1.4366,2.0572,-1.1725;-4.028,-.8821,.6813;-3.4177,-1.619,.5664;3.677,-.3993,-.1767;3.2209,-.0632,-.9693;3.3689,-1.3077,-.0948;2.0049,.6843,-2.168;2.1268,.7753,-3.119;1.2589,.0805,-2.0581;-1.6439,2.4289,-.6766;-.6741,2.5599,-.6198;-1.7583,1.791,-1.3883; 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 1260.9021 GEPOL Surface-area 918.8233 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31692269 945.08997567 -1879.40689836 -3177.87563464 1298.46873628 -0.08336926 -1862.82951421 928.51259152 2.00625121 56.000113751930 56.000113751930 112.000227503860 -59.249652369886 -5.083174165525 -64.332826535410 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 -681.7603 -681.6777 -681.6401 -530.9323 -530.8111 -530.6024 -530.5579 -530.3161 -530.2814 -530.2803 -530.2044 -192.2413 -35.7179 -34.4089 -34.3788 -31.2957 -30.8659 -30.6116 -30.4979 -30.3782 -30.2025 -29.8902 -29.7810 -17.6645 -17.1656 -16.7056 -16.3436 -16.2390 -16.0603 -16.0473 -15.9880 -15.9743 -15.8759 -15.3235 -15.0173 -13.4702 -13.3390 -13.0687 -13.0056 -12.7886 -12.6731 -12.5991 -12.4784 -12.2613 -12.2108 -11.9149 -11.7697 -11.5795 -11.3164 -10.5838 -10.4082 -10.3259 -10.2798 -10.1388 -10.0758 -10.0389 2.7234 3.5224 4.2271 4.6782 4.9578 5.8053 5.9942 6.4213 6.8248 7.2880 7.7958 7.8985 8.1275 8.4961 8.7700 8.8890 9.1628 9.7491 10.3927 10.5710 11.7401 12.7841 14.1090 14.8314 21.4889 22.1903 22.5594 22.8753 23.2015 23.5611 24.1012 24.2376 24.8243 25.0199 25.3760 25.7346 26.1611 26.4198 26.4812 26.6713 27.1549 27.4036 27.9930 28.1384 28.5120 28.9005 29.3619 29.8066 29.9265 29.9986 30.4911 30.7810 31.0405 31.4339 31.6742 31.8201 32.1774 32.3822 32.4273 32.5920 32.9109 33.1133 33.5363 33.6640 34.1150 34.5854 34.9513 34.9744 35.2935 36.3288 36.5889 36.7552 36.9916 37.5716 38.1312 38.3422 38.9180 40.2555 41.1495 41.3462 42.5345 45.0777 46.2060 46.5071 47.3938 47.5651 47.6555 47.7281 47.8919 47.9483 47.9941 48.1449 48.1803 48.1844 48.2781 48.3297 48.4267 48.4621 48.6133 48.6464 48.7440 48.8014 49.0087 49.1756 49.1974 49.2971 50.0934 51.0092 51.5342 51.8384 52.3072 52.7206 52.8629 53.3823 53.8043 54.6080 54.7932 56.0275 56.7954 60.9557 65.2190 66.2724 66.9499 67.0505 67.7225 68.0809 68.8408 69.4075 69.6728 70.3572 71.7896 72.6178 72.6938 73.3855 73.7756 74.3188 74.9433 75.8235 77.3698 80.9698 83.0723 87.8576 88.9714 89.2106 270.4502 687.0043 688.5041 691.2385 692.2820 693.4115 695.6534 697.1176 699.2320 890.3230 891.3652 899.0796 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 0.701595 -0.393463 -0.395729 -0.406737 -0.818623 0.521297 0.523422 0.477443 0.471030 -0.941245 0.469124 -0.931436 0.463490 0.467279 0.467306 -0.884564 0.476883 -0.873235 0.467688 -0.901027 0.462755 0.460533 -0.869338 0.483556 0.479894 -0.907509 0.468475 0.461135 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 4.2984 9.3935 9.3957 9.4067 8.8186 0.4787 0.4766 0.5226 0.5290 8.9412 0.5309 8.9314 0.5365 0.5327 0.5327 8.8846 0.5231 8.8732 0.5323 8.9010 0.5372 0.5395 8.8693 0.5164 0.5201 8.9075 0.5315 0.5389 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 0.7016 -0.3935 -0.3957 -0.4067 -0.8186 0.5213 0.5234 0.4774 0.4710 -0.9412 0.4691 -0.9314 0.4635 0.4673 0.4673 -0.8846 0.4769 -0.8732 0.4677 -0.9010 0.4628 0.4605 -0.8693 0.4836 0.4799 -0.9075 0.4685 0.4611 3.6649 1.0075 1.0033 1.0022 1.8065 0.7497 0.7434 0.7575 0.7627 1.6298 0.8080 1.6422 0.8128 0.8074 0.8041 1.7151 0.7907 1.6813 0.7797 1.6492 0.8043 0.7800 1.7266 0.7526 0.7740 1.6439 0.8027 0.7733 3.6649 1.0075 1.0033 1.0022 1.8065 0.7497 0.7434 0.7575 0.7627 1.6298 0.8080 1.6422 0.8128 0.8074 0.8041 1.7151 0.7907 1.6813 0.7797 1.6492 0.8043 0.7800 1.7266 0.7526 0.7740 1.6439 0.8027 0.7733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9392 0.9514 0.8965 0.7922 0.4891 0.4655 0.2557 0.2733 0.7559 0.7642 0.6336 0.6551 0.1724 0.6552 0.6699 0.1570 0.1514 0.1330 0.6551 0.1340 0.1308 0.7427 0.6930 0.7631 0.1105 0.7509 0.7049 0.6683 0.7700 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 15 15 16 15 26 16 22 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011774450 -934.230965443119 2.22213 -1.65433 0.56780 17.65764 -15.57169 2.08595 -3.22583 -0.90669 -4.13252 4.66383 11.85451 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:-.1349,-1.5173,.1828;-1.2578,-2.3282,.3312;1.0295,-2.2743,.2095;-.2261,-.8388,-1.0456;-.1038,-.5627,1.3238;.7546,.0248,1.4068;-.9591,.0623,1.4095;1.4979,3.4965,-.5971;-4.2204,-.5966,-.2146;-2.097,.8901,1.4728;-1.9825,1.4956,.6961;1.9299,.8916,1.4985;2.625,.4193,.9838;-2.8512,.3041,1.2337;1.6733,1.6344,.9118;1.0868,2.6361,-.4638;1.4361,2.0601,-1.1757;-4.0343,-.882,.6858;-3.422,-1.6173,.5732;3.683,-.3988,-.1748;3.2261,-.0615,-.9663;3.3719,-1.3056,-.0953;2.0091,.6869,-2.1665;2.1311,.7785,-3.1174;1.2641,.0817,-2.0573;-1.644,2.4288,-.6777;-.674,2.5579,-.6233;-1.7587,1.7924,-1.391; 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 944.6017693744 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 1.998e-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 0.022 sec Total time needed 0.037 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:-.1349,-1.5173,.1828;-1.2578,-2.3282,.3312;1.0295,-2.2743,.2095;-.2261,-.8388,-1.0456;-.1038,-.5627,1.3238;.7546,.0248,1.4068;-.9591,.0623,1.4095;1.4979,3.4965,-.5971;-4.2204,-.5966,-.2146;-2.097,.8901,1.4728;-1.9825,1.4956,.6961;1.9299,.8916,1.4985;2.625,.4193,.9838;-2.8512,.3041,1.2337;1.6733,1.6344,.9118;1.0868,2.6361,-.4638;1.4361,2.0601,-1.1757;-4.0343,-.882,.6858;-3.422,-1.6173,.5732;3.683,-.3988,-.1748;3.2261,-.0615,-.9663;3.3719,-1.3056,-.0953;2.0091,.6869,-2.1665;2.1311,.7785,-3.1174;1.2641,.0817,-2.0573;-1.644,2.4288,-.6777;-.674,2.5579,-.6233;-1.7587,1.7924,-1.391; 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 1977 GEPOL Volume 1261.3053 GEPOL Surface-area 919.5799 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -934.31670951 944.60176937 -1878.91847889 -3176.88140339 1297.96292451 -0.08358490 -1862.82576434 928.50905483 2.00625482 56.000117339267 56.000117339267 112.000234678533 -59.249413355474 -5.082991632946 -64.332404988420 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 -681.7596 -681.6832 -681.6421 -530.9313 -530.8164 -530.5993 -530.5401 -530.3273 -530.2880 -530.2612 -530.2097 -192.2493 -35.7141 -34.4018 -34.3840 -31.2919 -30.8665 -30.6106 -30.4957 -30.3816 -30.2043 -29.8953 -29.7874 -17.6572 -17.1615 -16.7017 -16.3389 -16.2397 -16.0592 -16.0410 -15.9849 -15.9691 -15.8718 -15.3223 -15.0154 -13.4747 -13.3390 -13.0653 -13.0054 -12.7913 -12.6713 -12.5992 -12.4792 -12.2645 -12.2115 -11.9176 -11.7765 -11.5804 -11.3163 -10.5847 -10.4076 -10.3232 -10.2796 -10.1395 -10.0791 -10.0443 2.7209 3.5197 4.2267 4.6788 4.9555 5.8059 5.9912 6.4181 6.8189 7.2844 7.7944 7.8951 8.1221 8.4894 8.7623 8.8900 9.1534 9.7379 10.3984 10.5731 11.7177 12.7891 14.0867 14.8236 21.4812 22.1859 22.5566 22.8807 23.2073 23.5577 24.1009 24.2339 24.8291 25.0252 25.3793 25.7461 26.1709 26.4254 26.4786 26.6748 27.1636 27.4093 27.9994 28.1370 28.5232 28.9033 29.3546 29.8068 29.9235 30.0000 30.4866 30.7842 31.0363 31.4247 31.6665 31.8126 32.1770 32.3754 32.4319 32.5915 32.8990 33.1099 33.5433 33.6612 34.1125 34.5850 34.9432 34.9630 35.2746 36.3197 36.5933 36.7574 36.9807 37.5627 38.1301 38.3363 38.9110 40.2522 41.1528 41.3348 42.5326 45.0647 46.1822 46.5003 47.3872 47.5612 47.6527 47.7229 47.8911 47.9456 47.9917 48.1379 48.1740 48.1825 48.2793 48.3361 48.4201 48.4623 48.6087 48.6488 48.7378 48.8001 48.9875 49.1739 49.1963 49.2975 50.0909 51.0093 51.5273 51.8386 52.3133 52.7145 52.8676 53.3854 53.7935 54.6158 54.7851 56.0101 56.7908 60.9064 65.2286 66.2630 66.9490 67.0126 67.7182 68.0881 68.8455 69.4087 69.6573 70.3444 71.7444 72.6412 72.6867 73.3715 73.7689 74.2923 74.9156 75.7967 77.3694 80.9714 83.0405 87.8569 88.9698 89.1667 270.4123 687.0011 688.5073 691.2340 692.2750 693.4139 695.6530 697.1085 699.2355 890.3144 891.3427 899.0675 -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 0.703004 -0.395251 -0.395073 -0.406374 -0.819518 0.521289 0.523414 0.477307 0.470952 -0.940695 0.469251 -0.931199 0.463506 0.467292 0.467170 -0.884680 0.476776 -0.873256 0.467541 -0.900671 0.462587 0.460460 -0.869275 0.483542 0.479913 -0.907454 0.468370 0.461072 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 4.2970 9.3953 9.3951 9.4064 8.8195 0.4787 0.4766 0.5227 0.5290 8.9407 0.5307 8.9312 0.5365 0.5327 0.5328 8.8847 0.5232 8.8733 0.5325 8.9007 0.5374 0.5395 8.8693 0.5165 0.5201 8.9075 0.5316 0.5389 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 0.7030 -0.3953 -0.3951 -0.4064 -0.8195 0.5213 0.5234 0.4773 0.4710 -0.9407 0.4693 -0.9312 0.4635 0.4673 0.4672 -0.8847 0.4768 -0.8733 0.4675 -0.9007 0.4626 0.4605 -0.8693 0.4835 0.4799 -0.9075 0.4684 0.4611 3.6632 1.0051 1.0043 1.0028 1.8056 0.7496 0.7432 0.7577 0.7628 1.6305 0.8079 1.6423 0.8128 0.8074 0.8042 1.7146 0.7908 1.6810 0.7798 1.6497 0.8044 0.7799 1.7266 0.7526 0.7740 1.6439 0.8028 0.7733 3.6632 1.0051 1.0043 1.0028 1.8056 0.7496 0.7432 0.7577 0.7628 1.6305 0.8079 1.6423 0.8128 0.8074 0.8042 1.7146 0.7908 1.6810 0.7798 1.6497 0.8044 0.7799 1.7266 0.7526 0.7740 1.6439 0.8028 0.7733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9370 0.9526 0.8973 0.7911 0.4895 0.4650 0.2552 0.2736 0.7561 0.7643 0.6338 0.6555 0.1722 0.6552 0.6705 0.1570 0.1510 0.1325 0.6552 0.1340 0.1309 0.7430 0.6934 0.7633 0.1103 0.7509 0.7051 0.6684 0.7701 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 15 15 16 15 26 16 22 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011764601 -934.230925058527 2.22615 -1.65749 0.56866 17.67015 -15.57870 2.09145 -3.21226 -0.92307 -4.13533 4.66889 11.86737 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:-.1362,-1.519,.179;-1.2604,-2.3311,.3265;1.0274,-2.2758,.205;-.2271,-.8384,-1.0474;-.1067,-.5658,1.3226;.7516,.0217,1.4054;-.9625,.06,1.4085;1.4973,3.4994,-.601;-4.2335,-.5978,-.2039;-2.096,.8895,1.4737;-1.979,1.4991,.7008;1.9275,.8886,1.4972;2.6245,.4176,.984;-2.8517,.3076,1.2305;1.6721,1.631,.9101;1.0858,2.639,-.4684;1.4399,2.063,-1.1781;-4.039,-.8817,.6954;-3.4298,-1.619,.5792;3.6888,-.396,-.1709;3.2345,-.0613,-.965;3.3794,-1.304,-.0932;2.0161,.6896,-2.1654;2.1379,.7817,-3.1162;1.2698,.086,-2.0567;-1.6458,2.4271,-.6809;-.6761,2.5591,-.6258;-1.7557,1.7876,-1.3923; 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 944.0812577325 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 1.998e-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 0.009 sec Total time needed 0.024 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:-.1362,-1.519,.179;-1.2604,-2.3311,.3265;1.0274,-2.2758,.205;-.2271,-.8384,-1.0474;-.1067,-.5658,1.3226;.7516,.0217,1.4054;-.9625,.06,1.4085;1.4973,3.4994,-.601;-4.2335,-.5978,-.2039;-2.096,.8895,1.4737;-1.979,1.4991,.7008;1.9275,.8886,1.4972;2.6245,.4176,.984;-2.8517,.3076,1.2305;1.6721,1.631,.9101;1.0858,2.639,-.4684;1.4399,2.063,-1.1781;-4.039,-.8817,.6954;-3.4298,-1.619,.5792;3.6888,-.396,-.1709;3.2345,-.0613,-.965;3.3794,-1.304,-.0932;2.0161,.6896,-2.1654;2.1379,.7817,-3.1162;1.2698,.086,-2.0567;-1.6458,2.4271,-.6809;-.6761,2.5591,-.6258;-1.7557,1.7876,-1.3923; 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 1977 GEPOL Volume 1261.8255 GEPOL Surface-area 920.8171 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31658714 944.08125773 -1878.39784487 -3175.85683226 1297.45898740 -0.08356616 -1862.82330148 928.50671435 2.00625722 56.000119853474 56.000119853474 112.000239706949 -59.248838037801 -5.082799971709 -64.331638009511 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 -681.7643 -681.6708 -681.6454 -530.9302 -530.8159 -530.5941 -530.5431 -530.3244 -530.2954 -530.2725 -530.2099 -192.2516 -35.7108 -34.3969 -34.3841 -31.2869 -30.8651 -30.6090 -30.4904 -30.3829 -30.2053 -29.8969 -29.7915 -17.6497 -17.1564 -16.6967 -16.3323 -16.2378 -16.0625 -16.0369 -15.9788 -15.9608 -15.8707 -15.3198 -15.0131 -13.4792 -13.3382 -13.0625 -13.0034 -12.7914 -12.6730 -12.5975 -12.4780 -12.2677 -12.2071 -11.9180 -11.7786 -11.5786 -11.3153 -10.5845 -10.4056 -10.3244 -10.2798 -10.1427 -10.0813 -10.0445 2.7178 3.5183 4.2223 4.6764 4.9498 5.8017 5.9860 6.4098 6.8153 7.2802 7.7869 7.8903 8.1092 8.4822 8.7596 8.8895 9.1453 9.7289 10.3994 10.5833 11.7021 12.7963 14.0688 14.8260 21.4825 22.1835 22.5564 22.8797 23.2145 23.5517 24.0999 24.2312 24.8226 25.0292 25.3838 25.7532 26.1767 26.4247 26.4784 26.6785 27.1595 27.4103 28.0017 28.1406 28.5323 28.8993 29.3406 29.8106 29.9248 29.9865 30.4854 30.7867 31.0215 31.4198 31.6549 31.8041 32.1696 32.3716 32.4403 32.5892 32.8807 33.1035 33.5475 33.6605 34.1083 34.5726 34.9342 34.9538 35.2926 36.3123 36.5950 36.7538 36.9747 37.5555 38.1086 38.3074 38.9031 40.2291 41.1484 41.3267 42.5294 45.0623 46.1763 46.4885 47.3834 47.5600 47.6472 47.7226 47.8917 47.9477 47.9921 48.1335 48.1721 48.1830 48.2755 48.3383 48.4187 48.4619 48.6088 48.6514 48.7291 48.8009 48.9815 49.1675 49.1960 49.2954 50.0904 51.0118 51.5197 51.8384 52.3188 52.7097 52.8732 53.3860 53.7866 54.6177 54.7813 56.0066 56.7841 60.8736 65.2198 66.2455 66.9491 66.9836 67.6906 68.0703 68.8459 69.4132 69.6493 70.3294 71.7209 72.6263 72.6834 73.3455 73.7641 74.2956 74.8983 75.7445 77.3661 80.9823 83.0197 87.8668 88.9635 89.1557 270.3927 686.9905 688.4876 691.2174 692.2596 693.4044 695.6315 697.0995 699.2399 890.3191 891.3310 899.0683 -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 0.703732 -0.397143 -0.394169 -0.405730 -0.820442 0.521257 0.523493 0.476996 0.471008 -0.940148 0.469346 -0.930825 0.463445 0.467473 0.466731 -0.884751 0.476541 -0.873146 0.467408 -0.900242 0.462481 0.460636 -0.868932 0.483511 0.479772 -0.907326 0.468128 0.460896 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 4.2963 9.3971 9.3942 9.4057 8.8204 0.4787 0.4765 0.5230 0.5290 8.9401 0.5307 8.9308 0.5366 0.5325 0.5333 8.8848 0.5235 8.8731 0.5326 8.9002 0.5375 0.5394 8.8689 0.5165 0.5202 8.9073 0.5319 0.5391 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 0.7037 -0.3971 -0.3942 -0.4057 -0.8204 0.5213 0.5235 0.4770 0.4710 -0.9401 0.4693 -0.9308 0.4634 0.4675 0.4667 -0.8848 0.4765 -0.8731 0.4674 -0.9002 0.4625 0.4606 -0.8689 0.4835 0.4798 -0.9073 0.4681 0.4609 3.6623 1.0026 1.0055 1.0037 1.8047 0.7495 0.7429 0.7579 0.7627 1.6311 0.8078 1.6424 0.8128 0.8072 0.8045 1.7141 0.7910 1.6810 0.7798 1.6503 0.8043 0.7795 1.7269 0.7526 0.7739 1.6440 0.8030 0.7735 3.6623 1.0026 1.0055 1.0037 1.8047 0.7495 0.7429 0.7579 0.7627 1.6311 0.8078 1.6424 0.8128 0.8072 0.8045 1.7141 0.7910 1.6810 0.7798 1.6503 0.8043 0.7795 1.7269 0.7526 0.7739 1.6440 0.8030 0.7735 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9347 0.9543 0.8986 0.7899 0.4904 0.4642 0.2542 0.2741 0.7564 0.7642 0.6341 0.6555 0.1718 0.6551 0.6717 0.1572 0.1509 0.1317 0.6553 0.1339 0.1311 0.7435 0.6939 0.7635 0.1099 0.7510 0.7057 0.6688 0.7703 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 15 15 16 15 26 16 22 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011750127 -934.230988377871 2.24381 -1.66864 0.57517 17.68458 -15.59046 2.09412 -3.18181 -0.94978 -4.13159 4.66757 11.86401 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:-.1384,-1.5195,.1744;-1.264,-2.3302,.32;1.0241,-2.2774,.1994;-.2284,-.8359,-1.0497;-.1082,-.5691,1.3203;.7503,.0172,1.4023;-.9631,.0595,1.4062;1.4963,3.5017,-.6046;-4.2457,-.5989,-.1935;-2.0939,.8895,1.4724;-1.9823,1.4943,.6951;1.9254,.887,1.4961;2.627,.4192,.9859;-2.8524,.3069,1.2391;1.6715,1.6309,.9105;1.0852,2.6411,-.4715;1.4425,2.0639,-1.1787;-4.0424,-.8793,.7052;-3.4385,-1.6207,.5858;3.6929,-.3942,-.1668;3.2424,-.0599,-.9632;3.3842,-1.3033,-.0901;2.0231,.692,-2.1652;2.1454,.7825,-3.1161;1.2762,.0892,-2.0563;-1.6466,2.4258,-.6841;-.6774,2.5609,-.626;-1.7524,1.7843,-1.3942; 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 943.7857636089 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 1.996e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 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:-.1384,-1.5195,.1744;-1.264,-2.3302,.32;1.0241,-2.2774,.1994;-.2284,-.8359,-1.0497;-.1082,-.5691,1.3203;.7503,.0172,1.4023;-.9631,.0595,1.4062;1.4963,3.5017,-.6046;-4.2457,-.5989,-.1935;-2.0939,.8895,1.4724;-1.9823,1.4943,.6951;1.9254,.887,1.4961;2.627,.4192,.9859;-2.8524,.3069,1.2391;1.6715,1.6309,.9105;1.0852,2.6411,-.4715;1.4425,2.0639,-1.1787;-4.0424,-.8793,.7052;-3.4385,-1.6207,.5858;3.6929,-.3942,-.1668;3.2424,-.0599,-.9632;3.3842,-1.3033,-.0901;2.0231,.692,-2.1652;2.1454,.7825,-3.1161;1.2762,.0892,-2.0563;-1.6466,2.4258,-.6841;-.6774,2.5609,-.626;-1.7524,1.7843,-1.3942; 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 1978 GEPOL Volume 1262.0150 GEPOL Surface-area 921.5356 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31650000 943.78576361 -1878.10226360 -3175.29654679 1297.19428318 -0.08338809 -1862.82182121 928.50532121 2.00625864 56.000122131972 56.000122131972 112.000244263944 -59.248620478080 -5.082716061278 -64.331336539358 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 -681.7614 -681.6663 -681.6432 -530.9259 -530.8165 -530.5898 -530.5441 -530.3225 -530.2987 -530.2744 -530.2100 -192.2456 -35.7097 -34.3966 -34.3808 -31.2837 -30.8634 -30.6066 -30.4866 -30.3805 -30.2030 -29.8948 -29.7919 -17.6458 -17.1520 -16.6951 -16.3285 -16.2364 -16.0613 -16.0353 -15.9767 -15.9622 -15.8717 -15.3178 -15.0120 -13.4822 -13.3356 -13.0613 -13.0010 -12.7874 -12.6763 -12.5934 -12.4712 -12.2679 -12.2029 -11.9156 -11.7761 -11.5759 -11.3134 -10.5841 -10.4039 -10.3227 -10.2780 -10.1428 -10.0785 -10.0477 2.7164 3.5173 4.2181 4.6738 4.9448 5.8011 5.9822 6.4024 6.8089 7.2761 7.7840 7.8874 8.0968 8.4814 8.7583 8.8920 9.1371 9.7246 10.4009 10.5887 11.7045 12.8076 14.0661 14.8374 21.4890 22.1778 22.5598 22.8843 23.2153 23.5475 24.0991 24.2269 24.8297 25.0245 25.3858 25.7536 26.1781 26.4193 26.4810 26.6783 27.1620 27.3958 27.9898 28.1462 28.5311 28.8953 29.3281 29.8058 29.9238 29.9793 30.4835 30.7863 31.0096 31.4177 31.6416 31.8074 32.1678 32.3704 32.4470 32.5872 32.8674 33.1051 33.5423 33.6584 34.1073 34.5683 34.9304 34.9567 35.3074 36.3079 36.5988 36.7490 36.9713 37.5582 38.0913 38.2791 38.8814 40.1847 41.1455 41.3167 42.5251 45.0730 46.1847 46.4770 47.3751 47.5630 47.6568 47.7242 47.8938 47.9499 47.9935 48.1327 48.1753 48.1845 48.2790 48.3428 48.4213 48.4629 48.6144 48.6524 48.7270 48.8045 48.9875 49.1679 49.1991 49.2937 50.0955 51.0092 51.5209 51.8403 52.3192 52.7148 52.8773 53.3810 53.7902 54.6293 54.7840 55.9876 56.7780 60.8786 65.1964 66.2301 66.9579 66.9833 67.6652 68.0609 68.8468 69.4247 69.6443 70.3193 71.7218 72.6225 72.6866 73.3264 73.7611 74.2745 74.8751 75.7481 77.3601 80.9867 83.0262 87.8878 88.9660 89.1674 270.4035 686.9847 688.4755 691.1930 692.2440 693.3847 695.6191 697.0838 699.2482 890.3337 891.3326 899.0841 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 0.703018 -0.397412 -0.393968 -0.405413 -0.820492 0.521254 0.523547 0.476825 0.471064 -0.939996 0.469422 -0.930763 0.463511 0.467752 0.466511 -0.884868 0.476362 -0.873024 0.467428 -0.899994 0.462453 0.460767 -0.868792 0.483500 0.479665 -0.907256 0.468032 0.460868 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 4.2970 9.3974 9.3940 9.4054 8.8205 0.4787 0.4765 0.5232 0.5289 8.9400 0.5306 8.9308 0.5365 0.5322 0.5335 8.8849 0.5236 8.8730 0.5326 8.9000 0.5375 0.5392 8.8688 0.5165 0.5203 8.9073 0.5320 0.5391 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 0.7030 -0.3974 -0.3940 -0.4054 -0.8205 0.5213 0.5235 0.4768 0.4711 -0.9400 0.4694 -0.9308 0.4635 0.4678 0.4665 -0.8849 0.4764 -0.8730 0.4674 -0.9000 0.4625 0.4608 -0.8688 0.4835 0.4797 -0.9073 0.4680 0.4609 3.6634 1.0021 1.0057 1.0040 1.8048 0.7496 0.7426 0.7581 0.7627 1.6314 0.8078 1.6423 0.8128 0.8069 0.8046 1.7137 0.7912 1.6811 0.7796 1.6506 0.8043 0.7793 1.7270 0.7526 0.7739 1.6441 0.8032 0.7735 3.6634 1.0021 1.0057 1.0040 1.8048 0.7496 0.7426 0.7581 0.7627 1.6314 0.8078 1.6423 0.8128 0.8069 0.8046 1.7137 0.7912 1.6811 0.7796 1.6506 0.8043 0.7793 1.7270 0.7526 0.7739 1.6441 0.8032 0.7735 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9348 0.9548 0.8993 0.7899 0.4912 0.4636 0.2534 0.2745 0.7566 0.7642 0.6341 0.6553 0.1718 0.6550 0.6725 0.1572 0.1508 0.1310 0.6555 0.1339 0.1311 0.7438 0.6942 0.7636 0.1095 0.7510 0.7062 0.6690 0.7703 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 15 15 16 15 26 16 22 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011738871 -934.231005033313 2.26364 -1.69133 0.57231 17.67633 -15.59377 2.08256 -3.13605 -0.98212 -4.11817 4.65015 11.81975 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:-.1384,-1.5195,.1744;-1.264,-2.3302,.32;1.0241,-2.2774,.1994;-.2284,-.8359,-1.0497;-.1082,-.5691,1.3203;.7503,.0172,1.4023;-.9631,.0595,1.4062;1.4963,3.5017,-.6046;-4.2457,-.5989,-.1935;-2.0939,.8895,1.4724;-1.9823,1.4943,.6951;1.9254,.887,1.4961;2.627,.4192,.9859;-2.8524,.3069,1.2391;1.6715,1.6309,.9105;1.0852,2.6411,-.4715;1.4425,2.0639,-1.1787;-4.0424,-.8793,.7052;-3.4385,-1.6207,.5858;3.6929,-.3942,-.1668;3.2424,-.0599,-.9632;3.3842,-1.3033,-.0901;2.0231,.692,-2.1652;2.1454,.7825,-3.1161;1.2762,.0892,-2.0563;-1.6466,2.4258,-.6841;-.6774,2.5609,-.626;-1.7524,1.7843,-1.3942; 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 943.7857636089 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 1.996e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.032 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:-.1384,-1.5195,.1744;-1.264,-2.3302,.32;1.0241,-2.2774,.1994;-.2284,-.8359,-1.0497;-.1082,-.5691,1.3203;.7503,.0172,1.4023;-.9631,.0595,1.4062;1.4963,3.5017,-.6046;-4.2457,-.5989,-.1935;-2.0939,.8895,1.4724;-1.9823,1.4943,.6951;1.9254,.887,1.4961;2.627,.4192,.9859;-2.8524,.3069,1.2391;1.6715,1.6309,.9105;1.0852,2.6411,-.4715;1.4425,2.0639,-1.1787;-4.0424,-.8793,.7052;-3.4385,-1.6207,.5858;3.6929,-.3942,-.1668;3.2424,-.0599,-.9632;3.3842,-1.3033,-.0901;2.0231,.692,-2.1652;2.1454,.7825,-3.1161;1.2762,.0892,-2.0563;-1.6466,2.4258,-.6841;-.6774,2.5609,-.626;-1.7524,1.7843,-1.3942; 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 1978 GEPOL Volume 1262.0150 GEPOL Surface-area 921.5356 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -934.31651185 943.78576361 -1878.10227546 -3175.29695369 1297.19467824 -0.08338727 -1862.82251658 928.50600474 2.00625791 56.000122131036 56.000122131036 112.000244262072 -59.248640469102 -5.082716028824 -64.331356497925 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 -681.7612 -681.6665 -681.6430 -530.9277 -530.8168 -530.5905 -530.5456 -530.3216 -530.2983 -530.2766 -530.2100 -192.2444 -35.7094 -34.3963 -34.3806 -31.2842 -30.8635 -30.6072 -30.4867 -30.3810 -30.2037 -29.8951 -29.7922 -17.6457 -17.1524 -16.6951 -16.3284 -16.2368 -16.0618 -16.0358 -15.9767 -15.9623 -15.8720 -15.3178 -15.0119 -13.4822 -13.3357 -13.0614 -13.0009 -12.7875 -12.6765 -12.5934 -12.4717 -12.2682 -12.2028 -11.9155 -11.7763 -11.5758 -11.3137 -10.5842 -10.4041 -10.3234 -10.2783 -10.1432 -10.0792 -10.0478 2.7162 3.5169 4.2178 4.6737 4.9447 5.8008 5.9821 6.4023 6.8088 7.2760 7.7840 7.8874 8.0966 8.4814 8.7584 8.8921 9.1372 9.7243 10.4008 10.5886 11.7048 12.8080 14.0664 14.8380 21.4889 22.1776 22.5596 22.8842 23.2150 23.5473 24.0990 24.2267 24.8295 25.0243 25.3856 25.7536 26.1778 26.4188 26.4809 26.6778 27.1620 27.3954 27.9895 28.1460 28.5309 28.8953 29.3279 29.8056 29.9236 29.9792 30.4834 30.7862 31.0095 31.4174 31.6415 31.8072 32.1678 32.3704 32.4470 32.5872 32.8675 33.1050 33.5423 33.6584 34.1074 34.5682 34.9303 34.9567 35.3074 36.3080 36.5987 36.7491 36.9713 37.5583 38.0912 38.2790 38.8814 40.1846 41.1454 41.3166 42.5251 45.0732 46.1850 46.4772 47.3749 47.5628 47.6565 47.7241 47.8933 47.9499 47.9932 48.1324 48.1752 48.1844 48.2786 48.3427 48.4212 48.4626 48.6141 48.6522 48.7266 48.8039 48.9876 49.1674 49.1989 49.2932 50.0953 51.0091 51.5206 51.8403 52.3192 52.7146 52.8772 53.3808 53.7901 54.6290 54.7839 55.9876 56.7779 60.8788 65.1958 66.2301 66.9583 66.9834 67.6648 68.0608 68.8468 69.4251 69.6447 70.3196 71.7214 72.6220 72.6865 73.3257 73.7610 74.2744 74.8753 75.7477 77.3598 80.9864 83.0263 87.8882 88.9664 89.1680 270.4046 686.9841 688.4745 691.1921 692.2437 693.3838 695.6187 697.0841 699.2473 890.3338 891.3327 899.0842 -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 0.703053 -0.397427 -0.393972 -0.405413 -0.820529 0.521254 0.523549 0.476814 0.471082 -0.939961 0.469411 -0.930735 0.463508 0.467767 0.466489 -0.884875 0.476356 -0.873040 0.467420 -0.900012 0.462469 0.460770 -0.868784 0.483501 0.479656 -0.907250 0.468038 0.460860 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 4.2969 9.3974 9.3940 9.4054 8.8205 0.4787 0.4765 0.5232 0.5289 8.9400 0.5306 8.9307 0.5365 0.5322 0.5335 8.8849 0.5236 8.8730 0.5326 8.9000 0.5375 0.5392 8.8688 0.5165 0.5203 8.9072 0.5320 0.5391 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 0.7031 -0.3974 -0.3940 -0.4054 -0.8205 0.5213 0.5235 0.4768 0.4711 -0.9400 0.4694 -0.9307 0.4635 0.4678 0.4665 -0.8849 0.4764 -0.8730 0.4674 -0.9000 0.4625 0.4608 -0.8688 0.4835 0.4797 -0.9072 0.4680 0.4609 3.6633 1.0020 1.0057 1.0040 1.8047 0.7495 0.7426 0.7581 0.7627 1.6314 0.8078 1.6423 0.8128 0.8069 0.8046 1.7137 0.7912 1.6811 0.7796 1.6505 0.8042 0.7793 1.7270 0.7526 0.7739 1.6441 0.8031 0.7735 3.6633 1.0020 1.0057 1.0040 1.8047 0.7495 0.7426 0.7581 0.7627 1.6314 0.8078 1.6423 0.8128 0.8069 0.8046 1.7137 0.7912 1.6811 0.7796 1.6505 0.8042 0.7793 1.7270 0.7526 0.7739 1.6441 0.8031 0.7735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9348 0.9548 0.8993 0.7898 0.4913 0.4635 0.2534 0.2745 0.7566 0.7642 0.6341 0.6553 0.1718 0.6550 0.6726 0.1572 0.1508 0.1310 0.6555 0.1339 0.1311 0.7438 0.6942 0.7636 0.1095 0.7510 0.7062 0.6690 0.7703 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 15 15 16 15 26 16 22 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011738871 -934.231016884201 2.26364 -1.69145 0.57219 17.67633 -15.59366 2.08267 -3.13605 -0.98205 -4.11810 4.65013 11.81968