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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.6201,-1.4973,.6026;-.1022,-1.8635,1.7402;1.8194,-2.1889,.5666;-.1463,-1.7725,-.5434;.9104,-.0409,.679;.1043,.5765,.5066;1.7626,.3339,.1821;-1.5956,-.8539,3.0346;1.0328,1.7769,-2.6269;-1.7517,1.3292,3.0654;2.8849,.9042,-.469;2.5563,1.0944,-1.3997;-1.0671,1.4952,.2987;-1.8441,.9018,.2121;3.5586,.2196,-.5632;-1.1726,1.904,1.1963;1.8764,1.3172,-2.8351;1.6202,.3968,-3.0497;-2.4002,-.3326,3.1285;-2.7917,-.363,2.2394;-1.375,2.2142,2.8646;-.4788,2.1748,3.2142;-3.1777,-.2711,.3673;-4.0339,.0025,.0224;-2.9606,-1.0739,-.1181;-.4613,2.6133,-2.1891;-.6975,2.2896,-1.2996;-.2052,3.5295,-2.0506;1.2058,-1.3513,-3.2291;2.0207,-1.806,-2.9887;.649,-1.4696,-2.4499; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1063.6258137207 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 1.908e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.6201,-1.4973,.6026;-.1022,-1.8635,1.7402;1.8194,-2.1889,.5666;-.1463,-1.7725,-.5434;.9104,-.0409,.679;.1043,.5765,.5066;1.7626,.3339,.1821;-1.5956,-.8539,3.0346;1.0328,1.7769,-2.6269;-1.7517,1.3292,3.0654;2.8849,.9042,-.469;2.5563,1.0944,-1.3997;-1.0671,1.4952,.2987;-1.8441,.9018,.2121;3.5586,.2196,-.5632;-1.1726,1.904,1.1963;1.8764,1.3172,-2.8351;1.6202,.3968,-3.0497;-2.4002,-.3326,3.1285;-2.7917,-.363,2.2394;-1.375,2.2142,2.8646;-.4788,2.1748,3.2142;-3.1777,-.2711,.3673;-4.0339,.0025,.0224;-2.9606,-1.0739,-.1181;-.4613,2.6133,-2.1891;-.6975,2.2896,-1.2996;-.2052,3.5295,-2.0506;1.2058,-1.3513,-3.2291;2.0207,-1.806,-2.9887;.649,-1.4696,-2.4499; 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 2208 GEPOL Volume 1386.0576 GEPOL Surface-area 1031.5764 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59883588 1063.62581372 -2074.22464960 -3519.23229746 1445.00764785 -0.08797286 -2014.92649799 1004.32766211 2.00624415 61.000022394635 61.000022394635 122.000044789270 -64.263393518413 -5.528377816888 -69.791771335301 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7773 -681.6729 -681.6433 -531.0773 -530.8685 -530.5573 -530.5321 -530.4340 -530.2333 -530.1995 -530.1413 -529.8761 -192.2891 -35.7184 -34.4227 -34.3771 -31.4462 -30.8742 -30.5576 -30.4679 -30.3366 -30.2655 -30.0588 -29.8247 -29.5723 -17.7712 -17.3531 -16.4648 -16.3211 -16.2842 -16.1657 -16.0421 -15.9635 -15.8874 -15.8079 -15.7830 -15.3600 -15.0250 -13.7250 -13.3595 -13.0181 -13.0102 -12.9917 -12.6554 -12.5435 -12.3993 -12.2727 -12.2146 -12.1021 -11.8440 -11.7072 -11.5598 -11.2499 -10.6421 -10.5827 -10.3342 -10.2256 -10.1396 -10.0214 -9.9907 -9.8356 2.7503 3.3345 4.1410 4.4109 4.7941 5.2252 5.7788 6.1109 6.4504 6.5653 7.0141 7.4479 7.6176 8.2079 8.6096 8.7085 8.9833 9.2492 9.4741 9.7568 10.2069 10.8422 11.7104 13.0742 13.8605 14.8610 21.4120 22.0721 22.8486 22.9617 23.1628 23.4523 24.1504 24.2430 24.5613 24.8601 25.0774 25.2741 25.3724 25.6347 26.2102 26.3791 26.5217 27.0760 27.3331 27.4358 27.6759 28.1101 28.3282 28.4357 28.8216 29.2031 29.5845 29.9283 30.2090 30.4957 30.8541 31.0888 31.3304 31.5378 31.7384 31.7993 32.1710 32.4591 32.4749 32.5421 32.8688 33.1469 33.4455 33.5795 34.1365 34.4492 34.7163 34.8849 34.9874 35.3812 35.7646 36.1068 36.4626 36.8097 37.4996 37.7428 38.5326 38.8028 40.3563 41.3336 41.8049 42.4283 45.1478 45.6631 46.1335 47.1388 47.3069 47.7328 47.8087 47.9633 48.0222 48.0632 48.1028 48.2074 48.2357 48.2935 48.3684 48.4474 48.5750 48.6352 48.7083 48.7187 48.8141 48.8961 48.9094 49.0645 49.1269 49.2471 49.3659 49.7168 50.2617 50.8650 51.4995 51.9472 52.1761 52.5493 52.8436 53.1354 53.6270 54.0209 54.7781 55.2442 55.5213 56.9542 60.8544 65.0682 65.9451 66.5578 66.9579 67.0172 68.2768 68.7339 68.9625 69.7376 70.1696 70.7727 71.1152 72.6224 72.8487 73.2929 73.9646 74.2885 75.2064 75.4835 76.0517 77.3137 80.9460 82.8338 88.1541 88.7682 89.0318 270.3788 686.6504 688.8318 691.2995 691.6360 691.8263 694.0801 696.4324 697.0655 699.0409 890.1892 891.2147 899.1989 -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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.710719 -0.396407 -0.391940 -0.408485 -0.817734 0.528629 0.529373 0.457649 0.456267 0.458796 -0.909710 0.476165 -0.927249 0.480495 0.474932 0.475390 -0.948222 0.454520 -0.906683 0.460709 -0.907306 0.462037 -0.850995 0.484434 0.482763 -0.907789 0.468514 0.461392 -0.884676 0.467194 0.467220 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2893 9.3964 9.3919 9.4085 8.8177 0.4714 0.4706 0.5424 0.5437 0.5412 8.9097 0.5238 8.9272 0.5195 0.5251 0.5246 8.9482 0.5455 8.9067 0.5393 8.9073 0.5380 8.8510 0.5156 0.5172 8.9078 0.5315 0.5386 8.8847 0.5328 0.5328 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7107 -0.3964 -0.3919 -0.4085 -0.8177 0.5286 0.5294 0.4576 0.4563 0.4588 -0.9097 0.4762 -0.9272 0.4805 0.4749 0.4754 -0.9482 0.4545 -0.9067 0.4607 -0.9073 0.4620 -0.8510 0.4844 0.4828 -0.9078 0.4685 0.4614 -0.8847 0.4672 0.4672 3.6533 1.0062 1.0075 0.9981 1.8099 0.7417 0.7390 0.7918 0.8184 0.8150 1.6617 0.8027 1.6852 0.7891 0.7608 0.8018 1.6013 0.8176 1.6399 0.8043 1.6421 0.7713 1.7470 0.7502 0.7530 1.6367 0.7982 0.7713 1.6629 0.7659 0.7887 3.6533 1.0062 1.0075 0.9981 1.8099 0.7417 0.7390 0.7918 0.8184 0.8150 1.6617 0.8027 1.6852 0.7891 0.7608 0.8018 1.6013 0.8176 1.6399 0.8043 1.6421 0.7713 1.7470 0.7502 0.7530 1.6367 0.7982 0.7713 1.6629 0.7659 0.7887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9341 0.9716 0.8940 0.7805 0.5058 0.4672 0.2271 0.2640 0.7500 0.6670 0.1520 0.1493 0.6653 0.5928 0.7574 0.2071 0.6541 0.6258 0.1108 0.1302 0.1739 0.6785 0.1389 0.7046 0.7719 0.7491 0.7464 0.6856 0.7729 0.7682 0.7262 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 18 9 20 10 11 10 14 11 16 12 13 12 15 12 26 13 22 15 20 16 17 17 28 18 19 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.012727261 -1010.508464091128 -6.30248 5.12070 -1.18178 17.55784 -16.84980 0.70804 -5.68324 5.33487 -0.34838 1.42102 3.61194 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.6269,-1.5011,.6065;-.0962,-1.8654,1.7438;1.8352,-2.1768,.5678;-.1383,-1.7943,-.5349;.9097,-.0409,.6817;.1043,.5768,.5083;1.7623,.3341,.1841;-1.6029,-.8496,3.0337;1.0339,1.7811,-2.6287;-1.7542,1.3317,3.0649;2.8801,.9033,-.4716;2.5518,1.0866,-1.4036;-1.0653,1.4928,.2987;-1.8426,.8991,.2108;3.5503,.2159,-.5615;-1.1711,1.9008,1.197;1.8761,1.3207,-2.8388;1.6179,.4008,-3.0514;-2.4075,-.3281,3.1257;-2.7974,-.3596,2.2359;-1.373,2.2147,2.8639;-.4772,2.1719,3.214;-3.1776,-.2702,.3638;-4.0342,.0045,.0198;-2.9603,-1.0751,-.1189;-.4602,2.6171,-2.1875;-.6939,2.2895,-1.2989;-.1993,3.5321,-2.0454;1.1956,-1.346,-3.2246;2.0176,-1.798,-3.0051;.6492,-1.4796,-2.4409; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1063.3951993060 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 1.912e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.6269,-1.5011,.6065;-.0962,-1.8654,1.7438;1.8352,-2.1768,.5678;-.1383,-1.7943,-.5349;.9097,-.0409,.6817;.1043,.5768,.5083;1.7623,.3341,.1841;-1.6029,-.8496,3.0337;1.0339,1.7811,-2.6287;-1.7542,1.3317,3.0649;2.8801,.9033,-.4716;2.5518,1.0866,-1.4036;-1.0653,1.4928,.2987;-1.8426,.8991,.2108;3.5503,.2159,-.5615;-1.1711,1.9008,1.197;1.8761,1.3207,-2.8388;1.6179,.4008,-3.0514;-2.4075,-.3281,3.1257;-2.7974,-.3596,2.2359;-1.373,2.2147,2.8639;-.4772,2.1719,3.214;-3.1776,-.2702,.3638;-4.0342,.0045,.0198;-2.9603,-1.0751,-.1189;-.4602,2.6171,-2.1875;-.6939,2.2895,-1.2989;-.1993,3.5321,-2.0454;1.1956,-1.346,-3.2246;2.0176,-1.798,-3.0051;.6492,-1.4796,-2.4409; 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 2206 GEPOL Volume 1385.4145 GEPOL Surface-area 1031.2852 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59889778 1063.39519931 -2073.99409709 -3518.77852173 1444.78442465 -0.08805463 -2014.92782173 1004.32892395 2.00624295 61.000030003310 61.000030003310 122.000060006621 -64.263640244884 -5.528425513754 -69.792065758637 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 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-16.0419 -15.9663 -15.8931 -15.8154 -15.7819 -15.3488 -15.0353 -13.7247 -13.3567 -13.0221 -12.9965 -12.9912 -12.6511 -12.5407 -12.4049 -12.2636 -12.2099 -12.1013 -11.8473 -11.7069 -11.5614 -11.2548 -10.6424 -10.5759 -10.3300 -10.2249 -10.1409 -10.0207 -9.9906 -9.8403 2.7487 3.3380 4.1395 4.4083 4.8008 5.2207 5.7752 6.1124 6.4648 6.5538 7.0134 7.4392 7.6339 8.2127 8.6119 8.7085 8.9911 9.2532 9.4819 9.7609 10.2251 10.8447 11.6848 13.0626 13.8868 14.8642 21.4033 22.0722 22.8505 22.9614 23.1689 23.4596 24.1531 24.2482 24.5645 24.8627 25.0856 25.2743 25.3628 25.6385 26.1998 26.3690 26.5219 27.0694 27.3249 27.4337 27.6675 28.1139 28.3306 28.4328 28.8165 29.2022 29.5821 29.9435 30.1897 30.5005 30.8622 31.0826 31.3241 31.5193 31.7401 31.8106 32.1703 32.4573 32.4818 32.5377 32.8874 33.1476 33.4484 33.5751 34.1405 34.4676 34.7109 34.8766 34.9757 35.3925 35.7635 36.1036 36.4679 36.7695 37.4940 37.7630 38.5283 38.8059 40.3927 41.3468 41.8188 42.4316 45.1082 45.7518 46.0667 47.1466 47.3163 47.7339 47.8267 47.9661 48.0206 48.0670 48.0983 48.2070 48.2373 48.2926 48.3784 48.4517 48.5658 48.6314 48.7080 48.7158 48.8097 48.8898 48.8989 49.0631 49.1242 49.2458 49.3689 49.7269 50.2743 50.8618 51.4892 51.9168 52.1958 52.5474 52.8403 53.1339 53.6263 54.0354 54.7758 55.2124 55.5274 56.9561 60.7932 65.0522 65.9621 66.5635 66.9542 67.0312 68.2665 68.7312 69.0046 69.7707 70.1498 70.7838 71.1139 72.6083 72.8983 73.2844 73.9722 74.2963 75.1715 75.4896 76.0979 77.3963 80.9923 82.7818 88.1717 88.8311 88.9998 270.3618 686.6429 688.8434 691.3057 691.6416 691.8399 694.0814 696.4453 697.0995 699.0623 890.2567 891.1681 899.1925 -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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.711617 -0.396199 -0.392324 -0.407685 -0.819472 0.528380 0.529166 0.457520 0.456206 0.458887 -0.909505 0.475975 -0.927535 0.480593 0.474884 0.475382 -0.948058 0.454732 -0.906522 0.460782 -0.907228 0.462081 -0.851005 0.484610 0.482979 -0.907789 0.468491 0.461415 -0.885009 0.467224 0.467407 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2884 9.3962 9.3923 9.4077 8.8195 0.4716 0.4708 0.5425 0.5438 0.5411 8.9095 0.5240 8.9275 0.5194 0.5251 0.5246 8.9481 0.5453 8.9065 0.5392 8.9072 0.5379 8.8510 0.5154 0.5170 8.9078 0.5315 0.5386 8.8850 0.5328 0.5326 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7116 -0.3962 -0.3923 -0.4077 -0.8195 0.5284 0.5292 0.4575 0.4562 0.4589 -0.9095 0.4760 -0.9275 0.4806 0.4749 0.4754 -0.9481 0.4547 -0.9065 0.4608 -0.9072 0.4621 -0.8510 0.4846 0.4830 -0.9078 0.4685 0.4614 -0.8850 0.4672 0.4674 3.6520 1.0063 1.0069 0.9995 1.8076 0.7419 0.7391 0.7917 0.8185 0.8149 1.6618 0.8030 1.6848 0.7890 0.7609 0.8018 1.6017 0.8174 1.6400 0.8043 1.6423 0.7713 1.7472 0.7501 0.7528 1.6366 0.7982 0.7712 1.6624 0.7659 0.7888 3.6520 1.0063 1.0069 0.9995 1.8076 0.7419 0.7391 0.7917 0.8185 0.8149 1.6618 0.8030 1.6848 0.7890 0.7609 0.8018 1.6017 0.8174 1.6400 0.8043 1.6423 0.7713 1.7472 0.7501 0.7528 1.6366 0.7982 0.7712 1.6624 0.7659 0.7888 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9349 0.9706 0.8954 0.7783 0.5055 0.4671 0.2275 0.2642 0.7506 0.6672 0.1520 0.1493 0.6652 0.5926 0.7574 0.2075 0.6538 0.6255 0.1106 0.1304 0.1742 0.6785 0.1387 0.7044 0.7718 0.7489 0.7462 0.6858 0.7728 0.7680 0.7258 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 18 9 20 10 11 10 14 11 16 12 13 12 15 12 26 13 22 15 20 16 17 17 28 18 19 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.012722410 -1010.508604504641 -6.37240 5.18543 -1.18698 17.57264 -16.88835 0.68429 -5.72349 5.36692 -0.35658 1.41574 3.59852 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.6433,-1.51,.6175;-.0781,-1.8746,1.7549;1.8676,-2.1574,.5743;-.1191,-1.8281,-.518;.9074,-.0427,.6869;.1,.5726,.5128;1.7568,.3339,.1826;-1.6188,-.8416,3.0326;1.0396,1.7915,-2.635;-1.759,1.3364,3.0629;2.8723,.8988,-.4736;2.5428,1.0906,-1.4035;-1.0625,1.4886,.2989;-1.8414,.8961,.2088;3.5338,.2042,-.5692;-1.1692,1.8972,1.1971;1.8761,1.3212,-2.8448;1.6054,.404,-3.0529;-2.4233,-.3191,3.1195;-2.8083,-.351,2.2273;-1.3693,2.2155,2.8615;-.4742,2.166,3.2125;-3.1759,-.2689,.3561;-4.0327,.0068,.0127;-2.9587,-1.0775,-.1211;-.4544,2.6256,-2.1833;-.6876,2.2906,-1.2976;-.1875,3.538,-2.0334;1.174,-1.3401,-3.2192;2.0096,-1.7851,-3.0368;.6513,-1.4924,-2.4222; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1062.7916141698 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 1.910e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.6433,-1.51,.6175;-.0781,-1.8746,1.7549;1.8676,-2.1574,.5743;-.1191,-1.8281,-.518;.9074,-.0427,.6869;.1,.5726,.5128;1.7568,.3339,.1826;-1.6188,-.8416,3.0326;1.0396,1.7915,-2.635;-1.759,1.3364,3.0629;2.8723,.8988,-.4736;2.5428,1.0906,-1.4035;-1.0625,1.4886,.2989;-1.8414,.8961,.2088;3.5338,.2042,-.5692;-1.1692,1.8972,1.1971;1.8761,1.3212,-2.8448;1.6054,.404,-3.0529;-2.4233,-.3191,3.1195;-2.8083,-.351,2.2273;-1.3693,2.2155,2.8615;-.4742,2.166,3.2125;-3.1759,-.2689,.3561;-4.0327,.0068,.0127;-2.9587,-1.0775,-.1211;-.4544,2.6256,-2.1833;-.6876,2.2906,-1.2976;-.1875,3.538,-2.0334;1.174,-1.3401,-3.2192;2.0096,-1.7851,-3.0368;.6513,-1.4924,-2.4222; 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 2207 GEPOL Volume 1384.4949 GEPOL Surface-area 1030.6452 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59885590 1062.79161417 -2073.39047007 -3517.58524296 1444.19477289 -0.08821971 -2014.92301916 1004.32416326 2.00624768 61.000032266190 61.000032266190 122.000064532379 -64.263084855676 -5.528419206542 -69.791504062218 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7739 -681.6743 -681.6443 -531.0474 -530.8766 -530.5544 -530.5330 -530.4330 -530.2379 -530.2003 -530.1437 -529.8787 -192.2905 -35.7189 -34.4266 -34.3831 -31.4125 -30.8709 -30.5613 -30.4558 -30.3318 -30.2591 -30.0545 -29.8201 -29.5821 -17.7416 -17.3201 -16.4818 -16.3259 -16.2850 -16.1846 -16.0408 -15.9667 -15.8985 -15.8206 -15.7742 -15.3353 -15.0482 -13.7265 -13.3546 -13.0272 -12.9932 -12.9775 -12.6441 -12.5366 -12.4102 -12.2536 -12.2021 -12.1024 -11.8529 -11.7037 -11.5652 -11.2503 -10.6448 -10.5653 -10.3246 -10.2235 -10.1428 -10.0195 -9.9905 -9.8396 2.7446 3.3384 4.1368 4.4025 4.8070 5.2065 5.7687 6.1169 6.4793 6.5298 7.0064 7.4176 7.6534 8.2185 8.6154 8.7147 9.0066 9.2611 9.4787 9.7576 10.2532 10.8617 11.6445 13.0534 13.9275 14.8616 21.3997 22.0756 22.8598 22.9564 23.1658 23.4745 24.1493 24.2643 24.5645 24.8744 25.0820 25.2665 25.3515 25.6371 26.1784 26.3564 26.5179 27.0374 27.3048 27.4323 27.6568 28.1045 28.3114 28.4345 28.8147 29.2018 29.5900 29.9589 30.1534 30.5047 30.8629 31.0747 31.3218 31.4867 31.7407 31.8151 32.1583 32.4431 32.4904 32.5436 32.9175 33.1490 33.4591 33.5710 34.1571 34.4916 34.7010 34.8602 34.9711 35.4353 35.7445 36.1032 36.4686 36.7177 37.4841 37.7763 38.5063 38.7932 40.4478 41.3340 41.8389 42.4495 45.0830 45.8000 45.9511 47.1526 47.3397 47.7353 47.8598 47.9666 48.0147 48.0687 48.0904 48.2019 48.2372 48.3002 48.3833 48.4508 48.5586 48.6197 48.7042 48.7142 48.8103 48.8828 48.8900 49.0860 49.1191 49.2460 49.3739 49.7394 50.2968 50.8517 51.4805 51.8632 52.2445 52.5319 52.8297 53.1270 53.6306 54.0652 54.7770 55.1562 55.5423 56.9428 60.6859 65.0434 65.9792 66.5658 66.9414 67.0763 68.2469 68.7230 68.9787 69.7938 70.1195 70.8232 71.0778 72.5942 72.9162 73.2688 73.9860 74.3044 75.2227 75.5049 76.0787 77.5010 81.0462 82.7104 88.2039 88.7670 89.0924 270.3317 686.6321 688.8540 691.3163 691.6506 691.8443 694.0813 696.4594 697.1153 699.1205 890.3314 891.1076 899.1935 -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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.713562 -0.395697 -0.393301 -0.406827 -0.822097 0.527781 0.528830 0.457237 0.456173 0.459004 -0.909388 0.475976 -0.927831 0.480779 0.474996 0.475393 -0.947907 0.454672 -0.906128 0.461017 -0.907128 0.462183 -0.850867 0.484877 0.483331 -0.907710 0.468292 0.461410 -0.885745 0.467325 0.467787 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2864 9.3957 9.3933 9.4068 8.8221 0.4722 0.4712 0.5428 0.5438 0.5410 8.9094 0.5240 8.9278 0.5192 0.5250 0.5246 8.9479 0.5453 8.9061 0.5390 8.9071 0.5378 8.8509 0.5151 0.5167 8.9077 0.5317 0.5386 8.8857 0.5327 0.5322 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7136 -0.3957 -0.3933 -0.4068 -0.8221 0.5278 0.5288 0.4572 0.4562 0.4590 -0.9094 0.4760 -0.9278 0.4808 0.4750 0.4754 -0.9479 0.4547 -0.9061 0.4610 -0.9071 0.4622 -0.8509 0.4849 0.4833 -0.9077 0.4683 0.4614 -0.8857 0.4673 0.4678 3.6494 1.0067 1.0057 1.0010 1.8042 0.7425 0.7389 0.7913 0.8185 0.8148 1.6618 0.8032 1.6844 0.7889 0.7609 0.8018 1.6021 0.8174 1.6403 0.8041 1.6426 0.7712 1.7478 0.7499 0.7524 1.6367 0.7985 0.7712 1.6613 0.7658 0.7888 3.6494 1.0067 1.0057 1.0010 1.8042 0.7425 0.7389 0.7913 0.8185 0.8148 1.6618 0.8032 1.6844 0.7889 0.7609 0.8018 1.6021 0.8174 1.6403 0.8041 1.6426 0.7712 1.7478 0.7499 0.7524 1.6367 0.7985 0.7712 1.6613 0.7658 0.7888 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9370 0.9687 0.8966 0.7753 0.5048 0.4671 0.2287 0.2642 0.7519 0.6676 0.1517 0.1492 0.6651 0.5926 0.7571 0.2078 0.6531 0.6250 0.1104 0.1309 0.1746 0.6785 0.1389 0.7037 0.1000 0.7717 0.7485 0.7460 0.6862 0.7728 0.7678 0.7248 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 18 9 20 10 11 10 14 11 16 12 13 12 15 12 26 13 22 15 20 16 17 17 28 18 19 19 22 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.012711128 -1010.508696117814 -6.55223 5.33309 -1.21914 17.63426 -16.95972 0.67454 -5.83204 5.45267 -0.37937 1.44404 3.67045 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.6499,-1.5116,.6232;-.0699,-1.8772,1.761;1.876,-2.1551,.5807;-.1107,-1.8317,-.5126;.9082,-.043,.6898;.0998,.5713,.5141;1.7574,.3342,.1849;-1.6249,-.8403,3.0318;1.0355,1.7904,-2.6345;-1.761,1.3375,3.0613;2.8692,.8978,-.4779;2.5415,1.0825,-1.4098;-1.0621,1.4867,.2988;-1.8411,.8945,.2082;3.5315,.203,-.5685;-1.1695,1.8962,1.1966;1.8726,1.3231,-2.8477;1.6033,.405,-3.0546;-2.4288,-.3165,3.1162;-2.8118,-.3484,2.223;-1.3691,2.2157,2.8601;-.474,2.164,3.2111;-3.1743,-.2697,.3531;-4.0305,.0062,.0089;-2.9572,-1.0787,-.1231;-.4525,2.6314,-2.1804;-.685,2.2937,-1.2956;-.1828,3.5422,-2.0275;1.1666,-1.3387,-3.219;2.0032,-1.783,-3.0444;.6506,-1.4922,-2.4182; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1062.6515234800 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 1.911e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.027 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.6499,-1.5116,.6232;-.0699,-1.8772,1.761;1.876,-2.1551,.5807;-.1107,-1.8317,-.5126;.9082,-.043,.6898;.0998,.5713,.5141;1.7574,.3342,.1849;-1.6249,-.8403,3.0318;1.0355,1.7904,-2.6345;-1.761,1.3375,3.0613;2.8692,.8978,-.4779;2.5415,1.0825,-1.4098;-1.0621,1.4867,.2988;-1.8411,.8945,.2082;3.5315,.203,-.5685;-1.1695,1.8962,1.1966;1.8726,1.3231,-2.8477;1.6033,.405,-3.0546;-2.4288,-.3165,3.1162;-2.8118,-.3484,2.223;-1.3691,2.2157,2.8601;-.474,2.164,3.2111;-3.1743,-.2697,.3531;-4.0305,.0062,.0089;-2.9572,-1.0787,-.1231;-.4525,2.6314,-2.1804;-.685,2.2937,-1.2956;-.1828,3.5422,-2.0275;1.1666,-1.3387,-3.219;2.0032,-1.783,-3.0444;.6506,-1.4922,-2.4182; 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 2209 GEPOL Volume 1384.3984 GEPOL Surface-area 1030.6334 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59884146 1062.65152348 -2073.25036494 -3517.30036198 1444.04999704 -0.08837683 -2014.92599649 1004.32715503 2.00624466 61.000029077540 61.000029077540 122.000058155080 -64.263569931783 -5.528498563314 -69.792068495097 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 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47.8593 47.9670 48.0122 48.0676 48.0870 48.2008 48.2373 48.2955 48.3835 48.4513 48.5577 48.6175 48.7061 48.7124 48.8074 48.8813 48.8897 49.0972 49.1189 49.2471 49.3817 49.7365 50.2979 50.8501 51.4757 51.8622 52.2465 52.5276 52.8399 53.1177 53.6267 54.0700 54.7791 55.1535 55.5394 56.9321 60.6809 65.0494 66.0147 66.5691 66.9456 67.0904 68.2425 68.7236 68.9997 69.8096 70.1286 70.8490 71.0983 72.5993 72.9539 73.2685 73.9773 74.3039 75.1663 75.5182 76.1140 77.5229 81.0650 82.7149 88.2264 88.7747 89.0831 270.3419 686.6298 688.8631 691.3244 691.6550 691.8539 694.0821 696.4704 697.1310 699.1338 890.3301 891.1112 899.2040 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.713186 -0.395506 -0.393214 -0.406725 -0.822047 0.527618 0.528737 0.457098 0.456154 0.459036 -0.909517 0.475894 -0.927883 0.480846 0.475029 0.475364 -0.947837 0.454714 -0.906019 0.461130 -0.907131 0.462220 -0.850846 0.484986 0.483457 -0.907644 0.468308 0.461422 -0.885854 0.467271 0.467752 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2868 9.3955 9.3932 9.4067 8.8220 0.4724 0.4713 0.5429 0.5438 0.5410 8.9095 0.5241 8.9279 0.5192 0.5250 0.5246 8.9478 0.5453 8.9060 0.5389 8.9071 0.5378 8.8508 0.5150 0.5165 8.9076 0.5317 0.5386 8.8859 0.5327 0.5322 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7132 -0.3955 -0.3932 -0.4067 -0.8220 0.5276 0.5287 0.4571 0.4562 0.4590 -0.9095 0.4759 -0.9279 0.4808 0.4750 0.4754 -0.9478 0.4547 -0.9060 0.4611 -0.9071 0.4622 -0.8508 0.4850 0.4835 -0.9076 0.4683 0.4614 -0.8859 0.4673 0.4678 3.6499 1.0068 1.0059 1.0010 1.8043 0.7426 0.7389 0.7912 0.8186 0.8148 1.6615 0.8033 1.6843 0.7888 0.7609 0.8018 1.6022 0.8173 1.6404 0.8041 1.6426 0.7712 1.7481 0.7498 0.7523 1.6368 0.7984 0.7712 1.6611 0.7658 0.7889 3.6499 1.0068 1.0059 1.0010 1.8043 0.7426 0.7389 0.7912 0.8186 0.8148 1.6615 0.8033 1.6843 0.7888 0.7609 0.8018 1.6022 0.8173 1.6404 0.8041 1.6426 0.7712 1.7481 0.7498 0.7523 1.6368 0.7984 0.7712 1.6611 0.7658 0.7889 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9377 0.9688 0.8966 0.7751 0.5046 0.4674 0.2289 0.2640 0.7524 0.6675 0.1518 0.1492 0.6651 0.5924 0.7570 0.2080 0.6529 0.6249 0.1104 0.1311 0.1747 0.6785 0.1388 0.7034 0.1003 0.7717 0.7484 0.7460 0.6861 0.7728 0.7679 0.7248 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 18 9 20 10 11 10 14 11 16 12 13 12 15 12 26 13 22 15 20 16 17 17 28 18 19 19 22 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.012707744 -1010.508700669660 -6.61390 5.39117 -1.22273 17.63540 -16.97439 0.66102 -5.88063 5.50008 -0.38055 1.44112 3.66304 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.6499,-1.5116,.6232;-.0699,-1.8772,1.761;1.876,-2.1551,.5807;-.1107,-1.8317,-.5126;.9082,-.043,.6898;.0998,.5713,.5141;1.7574,.3342,.1849;-1.6249,-.8403,3.0318;1.0355,1.7904,-2.6345;-1.761,1.3375,3.0613;2.8692,.8978,-.4779;2.5415,1.0825,-1.4098;-1.0621,1.4867,.2988;-1.8411,.8945,.2082;3.5315,.203,-.5685;-1.1695,1.8962,1.1966;1.8726,1.3231,-2.8477;1.6033,.405,-3.0546;-2.4288,-.3165,3.1162;-2.8118,-.3484,2.223;-1.3691,2.2157,2.8601;-.474,2.164,3.2111;-3.1743,-.2697,.3531;-4.0305,.0062,.0089;-2.9572,-1.0787,-.1231;-.4525,2.6314,-2.1804;-.685,2.2937,-1.2956;-.1828,3.5422,-2.0275;1.1666,-1.3387,-3.219;2.0032,-1.783,-3.0444;.6506,-1.4922,-2.4182; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1062.6515234800 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 1.911e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.027 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.6499,-1.5116,.6232;-.0699,-1.8772,1.761;1.876,-2.1551,.5807;-.1107,-1.8317,-.5126;.9082,-.043,.6898;.0998,.5713,.5141;1.7574,.3342,.1849;-1.6249,-.8403,3.0318;1.0355,1.7904,-2.6345;-1.761,1.3375,3.0613;2.8692,.8978,-.4779;2.5415,1.0825,-1.4098;-1.0621,1.4867,.2988;-1.8411,.8945,.2082;3.5315,.203,-.5685;-1.1695,1.8962,1.1966;1.8726,1.3231,-2.8477;1.6033,.405,-3.0546;-2.4288,-.3165,3.1162;-2.8118,-.3484,2.223;-1.3691,2.2157,2.8601;-.474,2.164,3.2111;-3.1743,-.2697,.3531;-4.0305,.0062,.0089;-2.9572,-1.0787,-.1231;-.4525,2.6314,-2.1804;-.685,2.2937,-1.2956;-.1828,3.5422,-2.0275;1.1666,-1.3387,-3.219;2.0032,-1.783,-3.0444;.6506,-1.4922,-2.4182; 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 2209 GEPOL Volume 1384.3984 GEPOL Surface-area 1030.6334 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59887104 1062.65152348 -2073.25039452 -3517.30069353 1444.05029901 -0.08837044 -2014.92598228 1004.32711124 2.00624474 61.000029090522 61.000029090522 122.000058181044 -64.263559388382 -5.528502901087 -69.792062289469 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 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47.8609 47.9670 48.0124 48.0684 48.0881 48.2013 48.2373 48.2954 48.3830 48.4523 48.5583 48.6175 48.7055 48.7131 48.8075 48.8813 48.8895 49.0963 49.1189 49.2467 49.3811 49.7374 50.2982 50.8501 51.4755 51.8626 52.2451 52.5270 52.8400 53.1179 53.6265 54.0699 54.7792 55.1534 55.5401 56.9315 60.6791 65.0505 66.0160 66.5693 66.9451 67.0903 68.2431 68.7236 69.0004 69.8098 70.1283 70.8492 71.0983 72.6002 72.9554 73.2682 73.9779 74.3041 75.1662 75.5184 76.1139 77.5209 81.0625 82.7129 88.2267 88.7753 89.0834 270.3426 686.6317 688.8655 691.3258 691.6583 691.8521 694.0818 696.4696 697.1315 699.1235 890.3313 891.1119 899.2051 -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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.713282 -0.395517 -0.393188 -0.406704 -0.822346 0.527662 0.528789 0.457102 0.456184 0.459044 -0.909438 0.475868 -0.927874 0.480854 0.474995 0.475359 -0.947878 0.454708 -0.906072 0.461158 -0.907102 0.462207 -0.850775 0.484968 0.483444 -0.907603 0.468296 0.461405 -0.885811 0.467281 0.467704 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2867 9.3955 9.3932 9.4067 8.8223 0.4723 0.4712 0.5429 0.5438 0.5410 8.9094 0.5241 8.9279 0.5191 0.5250 0.5246 8.9479 0.5453 8.9061 0.5388 8.9071 0.5378 8.8508 0.5150 0.5166 8.9076 0.5317 0.5386 8.8858 0.5327 0.5323 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7133 -0.3955 -0.3932 -0.4067 -0.8223 0.5277 0.5288 0.4571 0.4562 0.4590 -0.9094 0.4759 -0.9279 0.4809 0.4750 0.4754 -0.9479 0.4547 -0.9061 0.4612 -0.9071 0.4622 -0.8508 0.4850 0.4834 -0.9076 0.4683 0.4614 -0.8858 0.4673 0.4677 3.6498 1.0068 1.0059 1.0011 1.8039 0.7426 0.7389 0.7912 0.8185 0.8148 1.6616 0.8033 1.6844 0.7888 0.7609 0.8018 1.6021 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