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:.5751,-1.5825,.4543;.0903,-2.0352,1.6943;1.7353,-2.253,.1145;-.4255,-1.7708,-.5129;.9073,-.1232,.5749;.1201,.5403,.4804;1.7219,.2179,-.0007;-1.3864,-1.0604,2.7859;.8396,1.9771,-2.6671;-1.452,1.2259,3.1854;2.7976,.7495,-.7632;2.3829,1.0568,-1.6286;-.9828,1.5264,.3639;-1.8005,.9705,.2903;3.3888,.0214,-1.0006;-1.0113,1.9001,1.2785;1.6033,1.4437,-2.9823;1.2384,.5525,-3.1566;-2.1377,-.5093,3.041;-2.5925,-.9964,3.7367;-1.0527,2.0999,3.0153;-.1265,1.9887,3.2554;-3.1251,-.1084,.4483;-2.8624,-.8893,-.0546;-2.9263,-.3404,1.3779;-.4699,2.9386,-1.996;-.6608,2.5008,-1.1382;-.0754,3.7927,-1.7537;.7951,-1.2133,-3.2269;.0682,-1.2979,-2.5906;1.5473,-1.6091,-2.7618; 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 1070.8907589342 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 0.026 sec Total time needed 0.042 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.5751,-1.5825,.4543;.0903,-2.0352,1.6943;1.7353,-2.253,.1145;-.4255,-1.7708,-.5129;.9073,-.1232,.5749;.1201,.5403,.4804;1.7219,.2179,-.0007;-1.3864,-1.0604,2.7859;.8396,1.9771,-2.6671;-1.452,1.2259,3.1854;2.7976,.7495,-.7632;2.3829,1.0568,-1.6286;-.9828,1.5264,.3639;-1.8005,.9705,.2903;3.3888,.0214,-1.0006;-1.0113,1.9001,1.2785;1.6033,1.4437,-2.9823;1.2384,.5525,-3.1566;-2.1377,-.5093,3.041;-2.5925,-.9964,3.7367;-1.0527,2.0999,3.0153;-.1265,1.9887,3.2554;-3.1251,-.1084,.4483;-2.8624,-.8893,-.0546;-2.9263,-.3404,1.3779;-.4699,2.9386,-1.996;-.6608,2.5008,-1.1382;-.0754,3.7927,-1.7537;.7951,-1.2133,-3.2269;.0682,-1.2979,-2.5906;1.5473,-1.6091,-2.7618; 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 2210 GEPOL Volume 1390.8762 GEPOL Surface-area 1030.1990 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60048057 1070.89075893 -2081.49123951 -3533.40694644 1451.91570693 -0.08422760 -2014.80955266 1004.20907209 2.00636462 61.000013625455 61.000013625455 122.000027250909 -64.246769773022 -5.527675084524 -69.774444857546 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 -681.7909 -681.7748 -681.7471 -531.0494 -530.7569 -530.5332 -530.5306 -530.4692 -530.3215 -530.2973 -530.1613 -529.8866 -192.3886 -35.7541 -34.5071 -34.4078 -31.3826 -30.7820 -30.5540 -30.4278 -30.2658 -30.2229 -30.0777 -29.8100 -29.5555 -17.7305 -17.2952 -16.5333 -16.2682 -16.2389 -16.0931 -16.0340 -15.9539 -15.9164 -15.8385 -15.7575 -15.3684 -15.1034 -13.5937 -13.2470 -13.0895 -13.0372 -12.9587 -12.7532 -12.5535 -12.4359 -12.3008 -12.1989 -12.1497 -11.9015 -11.7210 -11.6349 -11.2472 -10.5571 -10.5047 -10.3293 -10.2356 -10.1550 -10.0866 -9.9885 -9.8308 2.7147 3.2546 4.1983 4.3996 4.8267 5.0148 5.9072 6.0527 6.3030 6.7741 7.2136 7.4072 7.8954 8.1348 8.2390 8.7328 8.9877 9.2101 9.4257 9.7044 10.1579 10.9676 11.4642 12.9742 14.2102 14.8344 21.4585 22.1847 22.6327 22.8323 23.0829 23.5064 23.8781 24.4206 24.7310 24.9176 25.0178 25.3131 25.4555 25.7092 25.8953 26.2441 26.3908 26.9498 27.1442 27.6328 27.7446 27.9201 28.4168 28.5610 28.6723 29.3551 29.7594 29.8052 30.1391 30.2742 30.5393 30.9448 31.1835 31.4408 31.7408 32.0311 32.4167 32.5002 32.6451 32.6985 33.0159 33.3260 33.6141 33.8570 33.9747 34.2801 34.7755 34.8006 35.1763 35.5409 36.1329 36.2950 36.5019 36.9451 37.8882 38.1608 38.3672 38.7944 40.5065 40.8086 41.4113 42.3439 44.9503 45.4700 45.7687 47.0222 47.6004 47.6633 47.6994 47.9628 48.0143 48.0857 48.1832 48.2585 48.3086 48.3433 48.4923 48.5178 48.5739 48.6353 48.7306 48.7626 48.8244 48.8494 48.9448 49.0310 49.1127 49.3122 49.4554 49.6354 49.9398 50.9434 51.5264 51.6017 52.1654 52.5197 52.7223 53.3032 53.6863 54.0115 54.5609 55.1925 55.7033 56.9132 60.2868 65.1487 66.0315 66.5053 66.9826 67.5761 67.7461 68.0707 68.8606 69.8800 70.1327 70.7787 70.9711 72.3735 72.8737 73.1374 73.4421 73.8959 74.9944 75.4299 75.9821 77.4774 80.9011 82.6212 88.1086 88.6182 88.9556 270.0730 687.1562 688.4083 691.0112 691.3305 692.1908 693.6149 696.4261 697.2548 699.2553 890.2414 891.1501 899.2640 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 0.723536 -0.401892 -0.388375 -0.406585 -0.827446 0.525738 0.528561 0.476242 0.456615 0.463582 -0.910260 0.473931 -0.927585 0.475135 0.474383 0.473813 -0.946689 0.453992 -0.868798 0.481218 -0.898953 0.464114 -0.899264 0.463044 0.463504 -0.907687 0.467996 0.461165 -0.879963 0.467887 0.469039 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 4.2765 9.4019 9.3884 9.4066 8.8274 0.4743 0.4714 0.5238 0.5434 0.5364 8.9103 0.5261 8.9276 0.5249 0.5256 0.5262 8.9467 0.5460 8.8688 0.5188 8.8990 0.5359 8.8993 0.5370 0.5365 8.9077 0.5320 0.5388 8.8800 0.5321 0.5310 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 0.7235 -0.4019 -0.3884 -0.4066 -0.8274 0.5257 0.5286 0.4762 0.4566 0.4636 -0.9103 0.4739 -0.9276 0.4751 0.4744 0.4738 -0.9467 0.4540 -0.8688 0.4812 -0.8990 0.4641 -0.8993 0.4630 0.4635 -0.9077 0.4680 0.4612 -0.8800 0.4679 0.4690 3.6378 1.0047 1.0135 1.0013 1.7990 0.7455 0.7398 0.7780 0.8190 0.8034 1.6599 0.8056 1.6851 0.8006 0.7618 0.8015 1.6040 0.8167 1.7225 0.7544 1.6518 0.7695 1.6552 0.7763 0.8043 1.6373 0.7988 0.7718 1.6688 0.7822 0.7674 3.6378 1.0047 1.0135 1.0013 1.7990 0.7455 0.7398 0.7780 0.8190 0.8034 1.6599 0.8056 1.6851 0.8006 0.7618 0.8015 1.6040 0.8167 1.7225 0.7544 1.6518 0.7695 1.6552 0.7763 0.8043 1.6373 0.7988 0.7718 1.6688 0.7822 0.7674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9117 0.9702 0.9045 0.7683 0.4994 0.4727 0.2368 0.2598 0.7114 0.6645 0.1549 0.1100 0.6923 0.5933 0.7571 0.2089 0.6278 0.6380 0.1137 0.1703 0.1618 0.6825 0.1338 0.7530 0.1186 0.7701 0.7631 0.6851 0.6828 0.7729 0.7382 0.7609 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 18 24 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013058533 -1010.508531123895 -5.27198 4.95890 -0.31308 17.55622 -17.64803 -0.09181 -2.18566 4.65921 2.47355 2.49497 6.34171 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:.5728,-1.5811,.457;.1029,-2.0296,1.7002;1.7251,-2.26,.1058;-.4347,-1.7735,-.4979;.9087,-.127,.5732;.1213,.5375,.4812;1.7202,.2182,-.005;-1.3871,-1.0585,2.7875;.8398,1.9743,-2.6605;-1.4538,1.2286,3.1898;2.7985,.7531,-.7621;2.3884,1.0538,-1.629;-.9821,1.5259,.3625;-1.8003,.9713,.2899;3.3826,.0214,-.9948;-1.0137,1.8959,1.2783;1.6031,1.4422,-2.9781;1.2397,.5526,-3.1615;-2.1382,-.5068,3.0393;-2.5907,-.9928,3.7365;-1.0548,2.1003,3.0126;-.1299,1.9908,3.257;-3.1289,-.1082,.4476;-2.8557,-.8867,-.0495;-2.9307,-.3333,1.3771;-.471,2.9375,-1.9926;-.6693,2.5006,-1.1413;-.0729,3.7793,-1.7458;.791,-1.2152,-3.2383;.0879,-1.2995,-2.5834;1.5553,-1.5978,-2.7917; 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 1071.1266048350 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 1.905e-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 0.013 sec Total time needed 0.031 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:.5728,-1.5811,.457;.1029,-2.0296,1.7002;1.7251,-2.26,.1058;-.4347,-1.7735,-.4979;.9087,-.127,.5732;.1213,.5375,.4812;1.7202,.2182,-.005;-1.3871,-1.0585,2.7875;.8398,1.9743,-2.6605;-1.4538,1.2286,3.1898;2.7985,.7531,-.7621;2.3884,1.0538,-1.629;-.9821,1.5259,.3625;-1.8003,.9713,.2899;3.3826,.0214,-.9948;-1.0137,1.8959,1.2783;1.6031,1.4422,-2.9781;1.2397,.5526,-3.1615;-2.1382,-.5068,3.0393;-2.5907,-.9928,3.7365;-1.0548,2.1003,3.0126;-.1299,1.9908,3.257;-3.1289,-.1082,.4476;-2.8557,-.8867,-.0495;-2.9307,-.3333,1.3771;-.471,2.9375,-1.9926;-.6693,2.5006,-1.1413;-.0729,3.7793,-1.7458;.791,-1.2152,-3.2383;.0879,-1.2995,-2.5834;1.5553,-1.5978,-2.7917; 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 1389.7271 GEPOL Surface-area 1029.5978 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60082198 1071.12660484 -2081.72742681 -3533.81020424 1452.08277743 -0.08454560 -2014.89929348 1004.29847150 2.00627538 61.000001996338 61.000001996338 122.000003992676 -64.257764142684 -5.528519399240 -69.786283541925 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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0.462840 0.463482 -0.908111 0.468333 0.461372 -0.880085 0.467883 0.468794 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 4.2823 9.3997 9.3893 9.4049 8.8250 0.4741 0.4715 0.5239 0.5432 0.5363 8.9099 0.5257 8.9274 0.5253 0.5256 0.5262 8.9465 0.5461 8.8686 0.5190 8.8988 0.5358 8.8995 0.5372 0.5365 8.9081 0.5317 0.5386 8.8801 0.5321 0.5312 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 0.7177 -0.3997 -0.3893 -0.4049 -0.8250 0.5259 0.5285 0.4761 0.4568 0.4637 -0.9099 0.4743 -0.9274 0.4747 0.4744 0.4738 -0.9465 0.4539 -0.8686 0.4810 -0.8988 0.4642 -0.8995 0.4628 0.4635 -0.9081 0.4683 0.4614 -0.8801 0.4679 0.4688 3.6454 1.0068 1.0117 1.0029 1.8018 0.7454 0.7398 0.7779 0.8187 0.8032 1.6607 0.8053 1.6855 0.8010 0.7617 0.8015 1.6038 0.8167 1.7227 0.7545 1.6521 0.7694 1.6549 0.7767 0.8044 1.6370 0.7989 0.7714 1.6684 0.7823 0.7673 3.6454 1.0068 1.0117 1.0029 1.8018 0.7454 0.7398 0.7779 0.8187 0.8032 1.6607 0.8053 1.6855 0.8010 0.7617 0.8015 1.6038 0.8167 1.7227 0.7545 1.6521 0.7694 1.6549 0.7767 0.8044 1.6370 0.7989 0.7714 1.6684 0.7823 0.7673 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9152 0.9693 0.9065 0.7720 0.4993 0.4721 0.2368 0.2605 0.7120 0.6647 0.1544 0.1098 0.6924 0.5940 0.7572 0.2083 0.6289 0.6378 0.1134 0.1697 0.1621 0.6831 0.1332 0.7533 0.1182 0.7701 0.7629 0.6858 0.6834 0.7728 0.7386 0.7617 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 18 24 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013057984 -1010.509033934643 -5.23083 4.95357 -0.27726 17.56809 -17.63784 -0.06974 -2.20713 4.69167 2.48454 2.50094 6.35687 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:.5689,-1.5813,.4599;.1072,-2.0254,1.7049;1.7161,-2.2677,.1012;-.4417,-1.7722,-.489;.9093,-.1318,.5715;.1238,.5346,.4765;1.7232,.2173,-.0016;-1.3869,-1.0551,2.7894;.8405,1.974,-2.6575;-1.4564,1.2321,3.1917;2.7991,.7549,-.7607;2.3878,1.0561,-1.6255;-.9815,1.5241,.3633;-1.8007,.9721,.2914;3.3764,.0194,-.9957;-1.0143,1.8913,1.2804;1.6025,1.4418,-2.9771;1.2387,.5542,-3.1662;-2.1386,-.5037,3.0395;-2.5882,-.9897,3.7384;-1.0581,2.103,3.0113;-.1341,1.995,3.259;-3.1341,-.1084,.4477;-2.8475,-.8842,-.0453;-2.9367,-.328,1.3777;-.4739,2.9363,-1.9904;-.6752,2.4963,-1.1437;-.0683,3.7701,-1.7381;.7881,-1.2153,-3.2491;.1082,-1.3045,-2.5716;1.5693,-1.5914,-2.8285; 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 1071.0373292429 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 1.902e-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:.5689,-1.5813,.4599;.1072,-2.0254,1.7049;1.7161,-2.2677,.1012;-.4417,-1.7722,-.489;.9093,-.1318,.5715;.1238,.5346,.4765;1.7232,.2173,-.0016;-1.3869,-1.0551,2.7894;.8405,1.974,-2.6575;-1.4564,1.2321,3.1917;2.7991,.7549,-.7607;2.3878,1.0561,-1.6255;-.9815,1.5241,.3633;-1.8007,.9721,.2914;3.3764,.0194,-.9957;-1.0143,1.8913,1.2804;1.6025,1.4418,-2.9771;1.2387,.5542,-3.1662;-2.1386,-.5037,3.0395;-2.5882,-.9897,3.7384;-1.0581,2.103,3.0113;-.1341,1.995,3.259;-3.1341,-.1084,.4477;-2.8475,-.8842,-.0453;-2.9367,-.328,1.3777;-.4739,2.9363,-1.9904;-.6752,2.4963,-1.1437;-.0683,3.7701,-1.7381;.7881,-1.2153,-3.2491;.1082,-1.3045,-2.5716;1.5693,-1.5914,-2.8285; 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 1389.1335 GEPOL Surface-area 1029.2745 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60092801 1071.03732924 -2081.63825726 -3533.58313653 1451.94487927 -0.08483163 -2014.92230338 1004.32137537 2.00625253 61.000003762946 61.000003762946 122.000007525892 -64.260998699689 -5.528762860635 -69.789761560324 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 -681.7847 -681.7622 -681.6944 -531.0594 -530.7524 -530.5349 -530.5309 -530.4557 -530.3081 -530.2986 -530.1295 -529.8847 -192.3221 -35.7715 -34.4720 -34.4330 -31.4132 -30.7984 -30.5817 -30.4779 -30.3280 -30.2451 -30.1495 -29.8422 -29.5861 -17.7637 -17.2916 -16.5225 -16.2876 -16.2366 -16.1296 -16.0622 -15.9847 -15.9594 -15.8849 -15.7831 -15.3897 -15.0885 -13.6023 -13.2626 -13.0868 -13.0461 -12.9702 -12.7645 -12.5601 -12.4521 -12.3273 -12.2143 -12.1313 -11.9143 -11.7411 -11.6222 -11.2544 -10.5658 -10.5049 -10.3426 -10.2506 -10.1581 -10.0945 -10.0091 -9.8371 2.7263 3.2588 4.2566 4.4253 4.8488 5.0484 5.9226 6.1123 6.3466 6.7722 7.2381 7.4467 7.8927 8.1580 8.2908 8.7678 9.0453 9.2158 9.4627 9.7207 10.1394 11.0020 11.6026 13.1125 14.2567 14.9270 21.4564 22.1852 22.6520 22.8652 23.1071 23.5236 23.8705 24.4196 24.7794 24.9371 25.0225 25.3398 25.5020 25.7244 25.9262 26.2789 26.4123 27.0404 27.1915 27.6714 27.7989 27.9395 28.4442 28.5445 28.6787 29.3843 29.7604 29.8139 30.1607 30.2608 30.5463 30.9619 31.1977 31.4523 31.6698 32.0654 32.3346 32.4969 32.6178 32.6767 33.0075 33.3440 33.6661 33.8461 33.9744 34.2904 34.7900 34.8396 35.1673 35.5593 36.1269 36.3115 36.5269 37.0173 37.8854 38.2846 38.4725 38.8059 40.4667 40.9105 41.6048 42.3773 45.0171 45.7102 45.8909 47.0774 47.5737 47.6449 47.6854 47.9498 47.9871 48.0783 48.1522 48.2515 48.2764 48.3315 48.4809 48.5172 48.5933 48.6594 48.7157 48.8095 48.8425 48.8889 48.9603 49.0435 49.1157 49.3479 49.5009 49.6621 49.9559 50.9601 51.5425 51.5867 52.1283 52.5299 52.7225 53.2970 53.7135 53.9973 54.5781 55.2017 55.7353 56.9803 60.6139 65.3487 66.0324 66.5385 67.1157 67.5712 67.8082 68.3248 68.9568 69.9991 70.2703 70.8534 70.9593 72.6122 72.9415 73.2390 73.5145 74.2104 75.0197 75.4075 76.0467 77.4790 80.8855 82.8288 88.3081 88.7245 89.0953 270.3164 687.1734 688.5254 691.0821 691.3753 692.2185 693.6362 696.4284 697.2475 699.2211 890.3737 891.2161 899.3760 -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 0.714601 -0.397886 -0.390900 -0.403787 -0.822945 0.526108 0.528516 0.476066 0.456773 0.463825 -0.909333 0.474320 -0.927459 0.474228 0.474414 0.473780 -0.946394 0.453723 -0.868549 0.480862 -0.898540 0.464258 -0.899426 0.462576 0.463276 -0.907655 0.468223 0.461175 -0.880155 0.467946 0.468357 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 4.2854 9.3979 9.3909 9.4038 8.8229 0.4739 0.4715 0.5239 0.5432 0.5362 8.9093 0.5257 8.9275 0.5258 0.5256 0.5262 8.9464 0.5463 8.8685 0.5191 8.8985 0.5357 8.8994 0.5374 0.5367 8.9077 0.5318 0.5388 8.8802 0.5321 0.5316 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 0.7146 -0.3979 -0.3909 -0.4038 -0.8229 0.5261 0.5285 0.4761 0.4568 0.4638 -0.9093 0.4743 -0.9275 0.4742 0.4744 0.4738 -0.9464 0.4537 -0.8685 0.4809 -0.8985 0.4643 -0.8994 0.4626 0.4633 -0.9077 0.4682 0.4612 -0.8802 0.4679 0.4684 3.6492 1.0088 1.0091 1.0040 1.8042 0.7450 0.7399 0.7779 0.8188 0.8031 1.6617 0.8055 1.6853 0.8014 0.7616 0.8016 1.6037 0.8170 1.7226 0.7546 1.6527 0.7693 1.6548 0.7772 0.8047 1.6376 0.7991 0.7715 1.6680 0.7825 0.7673 3.6492 1.0088 1.0091 1.0040 1.8042 0.7450 0.7399 0.7779 0.8188 0.8031 1.6617 0.8055 1.6853 0.8014 0.7616 0.8016 1.6037 0.8170 1.7226 0.7546 1.6527 0.7693 1.6548 0.7772 0.8047 1.6376 0.7991 0.7715 1.6680 0.7825 0.7673 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9178 0.9676 0.9067 0.7749 0.4995 0.4717 0.2362 0.2610 0.7122 0.6648 0.1542 0.1098 0.6923 0.5948 0.7572 0.2077 0.6300 0.6373 0.1131 0.1692 0.1628 0.6836 0.1330 0.7535 0.1177 0.7701 0.7628 0.6866 0.6841 0.7730 0.7380 0.7625 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 18 24 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013053507 -1010.509178062271 -5.16428 4.94018 -0.22410 17.57714 -17.63583 -0.05869 -2.22542 4.71997 2.49455 2.50528 6.36792 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:.5653,-1.5832,.4605;.1087,-2.026,1.7068;1.71,-2.2736,.097;-.4485,-1.773,-.4848;.9086,-.1357,.5691;.1235,.531,.4765;1.7211,.2158,-.0045;-1.3869,-1.051,2.7914;.8377,1.9742,-2.6569;-1.4587,1.2354,3.1928;2.7984,.7555,-.7598;2.3875,1.0551,-1.6251;-.9805,1.5225,.3639;-1.8008,.9727,.2928;3.3741,.0183,-.9942;-1.0126,1.8892,1.2816;1.6011,1.4448,-2.9771;1.2395,.5571,-3.1685;-2.1388,-.5003,3.0423;-2.5859,-.9871,3.7424;-1.0611,2.1061,3.0097;-.1378,2.0006,3.2616;-3.1375,-.1087,.4492;-2.8425,-.8825,-.0422;-2.9406,-.3265,1.3796;-.4765,2.9371,-1.9889;-.6788,2.4933,-1.1444;-.064,3.7667,-1.732;.7913,-1.2142,-3.2556;.1254,-1.3089,-2.5649;1.5823,-1.5909,-2.8543; 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 1070.7265182762 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 1.897e-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 0.025 sec Total time needed 0.042 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.5653,-1.5832,.4605;.1087,-2.026,1.7068;1.71,-2.2736,.097;-.4485,-1.773,-.4848;.9086,-.1357,.5691;.1235,.531,.4765;1.7211,.2158,-.0045;-1.3869,-1.051,2.7914;.8377,1.9742,-2.6569;-1.4587,1.2354,3.1928;2.7984,.7555,-.7598;2.3875,1.0551,-1.6251;-.9805,1.5225,.3639;-1.8008,.9727,.2928;3.3741,.0183,-.9942;-1.0126,1.8892,1.2816;1.6011,1.4448,-2.9771;1.2395,.5571,-3.1685;-2.1388,-.5003,3.0423;-2.5859,-.9871,3.7424;-1.0611,2.1061,3.0097;-.1378,2.0006,3.2616;-3.1375,-.1087,.4492;-2.8425,-.8825,-.0422;-2.9406,-.3265,1.3796;-.4765,2.9371,-1.9889;-.6788,2.4933,-1.1444;-.064,3.7667,-1.732;.7913,-1.2142,-3.2556;.1254,-1.3089,-2.5649;1.5823,-1.5909,-2.8543; 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 2199 GEPOL Volume 1389.1347 GEPOL Surface-area 1029.1916 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60091934 1070.72651828 -2081.32743761 -3532.95199495 1451.62455733 -0.08512560 -2014.92547550 1004.32455617 2.00624934 61.000002406146 61.000002406146 122.000004812293 -64.261217918000 -5.528714368796 -69.789932286797 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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-16.0598 -15.9866 -15.9564 -15.8854 -15.7836 -15.3933 -15.0824 -13.6017 -13.2629 -13.0851 -13.0468 -12.9708 -12.7636 -12.5608 -12.4551 -12.3289 -12.2173 -12.1277 -11.9167 -11.7446 -11.6213 -11.2547 -10.5687 -10.5051 -10.3464 -10.2507 -10.1585 -10.0964 -10.0102 -9.8395 2.7242 3.2536 4.2543 4.4266 4.8472 5.0449 5.9168 6.1138 6.3525 6.7538 7.2363 7.4518 7.8796 8.1560 8.2978 8.7667 9.0518 9.2138 9.4583 9.7212 10.1394 11.0071 11.6256 13.1337 14.2559 14.9319 21.4585 22.1893 22.6554 22.8710 23.1070 23.5277 23.8656 24.4180 24.7919 24.9386 25.0217 25.3419 25.5038 25.7263 25.9293 26.2752 26.4138 27.0392 27.1987 27.6726 27.8066 27.9413 28.4484 28.5348 28.6785 29.3930 29.7577 29.8148 30.1607 30.2599 30.5509 30.9580 31.2020 31.4460 31.6363 32.0687 32.2978 32.4918 32.6103 32.6716 32.9997 33.3461 33.6679 33.8348 33.9733 34.2868 34.7869 34.8462 35.1511 35.5592 36.1153 36.3035 36.5232 37.0308 37.8664 38.3152 38.4976 38.8019 40.4624 40.9371 41.6537 42.3931 45.0233 45.7313 45.8905 47.0963 47.5685 47.6416 47.6893 47.9461 47.9836 48.0779 48.1467 48.2501 48.2760 48.3337 48.4813 48.5179 48.5991 48.6658 48.7166 48.8087 48.8417 48.8945 48.9618 49.0468 49.1189 49.3490 49.5039 49.6712 49.9660 50.9586 51.5392 51.5811 52.1138 52.5351 52.7105 53.2954 53.7214 53.9829 54.5767 55.2075 55.7353 56.9870 60.6618 65.3538 66.0135 66.5215 67.1322 67.5652 67.7924 68.3015 68.9427 69.9998 70.2878 70.8515 70.9594 72.6098 72.9333 73.2308 73.5104 74.2271 74.9916 75.3895 76.0427 77.4764 80.8990 82.8573 88.3291 88.7275 89.1042 270.3330 687.1701 688.5371 691.0848 691.3713 692.2213 693.6284 696.4275 697.2405 699.2217 890.3772 891.2169 899.3877 -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 0.714155 -0.397223 -0.391997 -0.403752 -0.822097 0.526251 0.528480 0.476001 0.456645 0.463928 -0.909010 0.474292 -0.927427 0.473959 0.474543 0.473860 -0.946332 0.453658 -0.868450 0.480812 -0.898472 0.464345 -0.899425 0.462415 0.463129 -0.907736 0.468308 0.461202 -0.880331 0.468064 0.468205 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 4.2858 9.3972 9.3920 9.4038 8.8221 0.4737 0.4715 0.5240 0.5434 0.5361 8.9090 0.5257 8.9274 0.5260 0.5255 0.5261 8.9463 0.5463 8.8684 0.5192 8.8985 0.5357 8.8994 0.5376 0.5369 8.9077 0.5317 0.5388 8.8803 0.5319 0.5318 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 0.7142 -0.3972 -0.3920 -0.4038 -0.8221 0.5263 0.5285 0.4760 0.4566 0.4639 -0.9090 0.4743 -0.9274 0.4740 0.4745 0.4739 -0.9463 0.4537 -0.8684 0.4808 -0.8985 0.4643 -0.8994 0.4624 0.4631 -0.9077 0.4683 0.4612 -0.8803 0.4681 0.4682 3.6497 1.0096 1.0076 1.0039 1.8050 0.7449 0.7399 0.7778 0.8189 0.8030 1.6623 0.8055 1.6853 0.8016 0.7615 0.8015 1.6036 0.8170 1.7227 0.7547 1.6529 0.7692 1.6546 0.7775 0.8048 1.6376 0.7991 0.7714 1.6675 0.7826 0.7673 3.6497 1.0096 1.0076 1.0039 1.8050 0.7449 0.7399 0.7778 0.8189 0.8030 1.6623 0.8055 1.6853 0.8016 0.7615 0.8015 1.6036 0.8170 1.7227 0.7547 1.6529 0.7692 1.6546 0.7775 0.8048 1.6376 0.7991 0.7714 1.6675 0.7826 0.7673 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9190 0.9665 0.9060 0.7763 0.4996 0.4713 0.2360 0.2615 0.7125 0.6650 0.1543 0.1100 0.6921 0.5953 0.7572 0.2073 0.6308 0.6367 0.1131 0.1687 0.1633 0.6839 0.1328 0.7535 0.1172 0.7700 0.7627 0.6872 0.6840 0.7730 0.7376 0.7630 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 18 24 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013047323 -1010.509230705513 -5.10859 4.92246 -0.18613 17.59176 -17.65246 -0.06070 -2.22671 4.72910 2.50240 2.51004 6.38002 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:.5536,-1.5911,.4574;.1038,-2.0304,1.7055;1.6931,-2.2915,.0871;-.4653,-1.7767,-.4835;.9047,-.148,.5615;.1224,.5215,.4721;1.7194,.2091,-.0064;-1.3864,-1.0375,2.7982;.8306,1.9772,-2.657;-1.4654,1.2461,3.1953;2.7949,.7541,-.7585;2.3828,1.0584,-1.6213;-.9793,1.5183,.3669;-1.8025,.9746,.2973;3.365,.0136,-.9986;-1.0096,1.8855,1.2853;1.5965,1.4526,-2.9782;1.2385,.5653,-3.1761;-2.1394,-.4895,3.0521;-2.5782,-.9775,3.757;-1.07,2.1166,3.0047;-.1492,2.0194,3.2698;-3.147,-.1121,.4534;-2.8247,-.8804,-.0309;-2.9522,-.3211,1.3862;-.4834,2.9401,-1.9829;-.6879,2.4862,-1.1436;-.0508,3.7574,-1.7135;.8016,-1.2125,-3.2695;.1818,-1.3237,-2.5354;1.6244,-1.59,-2.93; 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 1069.7945312639 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 1.883e-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 0.011 sec Total time needed 0.028 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:.5536,-1.5911,.4574;.1038,-2.0304,1.7055;1.6931,-2.2915,.0871;-.4653,-1.7767,-.4835;.9047,-.148,.5615;.1224,.5215,.4721;1.7194,.2091,-.0064;-1.3864,-1.0375,2.7982;.8306,1.9772,-2.657;-1.4654,1.2461,3.1953;2.7949,.7541,-.7585;2.3828,1.0584,-1.6213;-.9793,1.5183,.3669;-1.8025,.9746,.2973;3.365,.0136,-.9986;-1.0096,1.8855,1.2853;1.5965,1.4526,-2.9782;1.2385,.5653,-3.1761;-2.1394,-.4895,3.0521;-2.5782,-.9775,3.757;-1.07,2.1166,3.0047;-.1492,2.0194,3.2698;-3.147,-.1121,.4534;-2.8247,-.8804,-.0309;-2.9522,-.3211,1.3862;-.4834,2.9401,-1.9829;-.6879,2.4862,-1.1436;-.0508,3.7574,-1.7135;.8016,-1.2125,-3.2695;.1818,-1.3237,-2.5354;1.6244,-1.59,-2.93; 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 2198 GEPOL Volume 1389.0262 GEPOL Surface-area 1028.5340 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60087215 1069.79453126 -2080.39540342 -3531.06813436 1450.67273095 -0.08572482 -2014.89907041 1004.29819826 2.00627570 60.999987105952 60.999987105952 121.999974211904 -64.258035919250 -5.528324299152 -69.786360218402 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 -681.8128 -681.7714 -681.6465 -531.0741 -530.7514 -530.5597 -530.5372 -530.4322 -530.3064 -530.3022 -530.1329 -529.8895 -192.3163 -35.7695 -34.4591 -34.4329 -31.4349 -30.7968 -30.5828 -30.4551 -30.3050 -30.2425 -30.1402 -29.8447 -29.5896 -17.7939 -17.2951 -16.5075 -16.2860 -16.2316 -16.1262 -16.0395 -15.9767 -15.9357 -15.8795 -15.7725 -15.4019 -15.0686 -13.6003 -13.2605 -13.0853 -13.0448 -12.9704 -12.7556 -12.5599 -12.4534 -12.3249 -12.2201 -12.1206 -11.9181 -11.7492 -11.6217 -11.2580 -10.5752 -10.5030 -10.3507 -10.2350 -10.1567 -10.0974 -10.0040 -9.8420 2.7164 3.2361 4.2444 4.4297 4.8427 5.0362 5.8962 6.1116 6.3593 6.6881 7.2289 7.4628 7.8310 8.1474 8.3146 8.7613 9.0812 9.2094 9.4462 9.7145 10.1333 11.0235 11.6678 13.1898 14.2456 14.9474 21.4568 22.1955 22.6681 22.8773 23.1042 23.5317 23.8469 24.4140 24.8261 24.9322 25.0299 25.3425 25.5075 25.7297 25.9337 26.2566 26.4132 27.0173 27.2167 27.6671 27.8315 27.9593 28.4623 28.5093 28.6740 29.4124 29.7405 29.8146 30.1580 30.2565 30.5827 30.9434 31.2153 31.4331 31.5365 32.0717 32.2107 32.4809 32.6048 32.6632 32.9730 33.3410 33.6707 33.8066 33.9700 34.2818 34.7698 34.8557 35.1064 35.5564 36.0891 36.2798 36.5147 37.0592 37.7923 38.3924 38.5842 38.7885 40.4422 41.0003 41.7976 42.4186 45.0258 45.7531 45.8776 47.1550 47.5699 47.6356 47.7154 47.9382 47.9802 48.0791 48.1371 48.2469 48.2815 48.3405 48.4970 48.5217 48.6235 48.6740 48.7263 48.8065 48.8380 48.9017 48.9562 49.0524 49.1379 49.3523 49.5113 49.7100 50.0219 50.9474 51.5274 51.5752 52.0692 52.5411 52.6787 53.2823 53.7477 53.9605 54.5606 55.2289 55.7367 56.9921 60.7389 65.3058 65.9539 66.4652 67.1276 67.5374 67.7393 68.2362 68.8771 69.9683 70.3069 70.8337 70.9173 72.4910 72.9038 73.2037 73.4851 74.2522 74.9334 75.3404 75.9703 77.4774 80.9518 82.9094 88.3635 88.7350 89.1124 270.3424 687.1589 688.5927 691.1046 691.3527 692.2318 693.6045 696.4102 697.2107 699.1928 890.3599 891.2203 899.4176 -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 0.714839 -0.395847 -0.394052 -0.404470 -0.820913 0.526744 0.528611 0.475740 0.456343 0.464178 -0.908108 0.474105 -0.927385 0.473171 0.474862 0.474190 -0.946176 0.453351 -0.868089 0.480682 -0.898287 0.464580 -0.899193 0.461972 0.462526 -0.907474 0.468209 0.460906 -0.880781 0.468445 0.467320 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 4.2852 9.3958 9.3941 9.4045 8.8209 0.4733 0.4714 0.5243 0.5437 0.5358 8.9081 0.5259 8.9274 0.5268 0.5251 0.5258 8.9462 0.5466 8.8681 0.5193 8.8983 0.5354 8.8992 0.5380 0.5375 8.9075 0.5318 0.5391 8.8808 0.5316 0.5327 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 0.7148 -0.3958 -0.3941 -0.4045 -0.8209 0.5267 0.5286 0.4757 0.4563 0.4642 -0.9081 0.4741 -0.9274 0.4732 0.4749 0.4742 -0.9462 0.4534 -0.8681 0.4807 -0.8983 0.4646 -0.8992 0.4620 0.4625 -0.9075 0.4682 0.4609 -0.8808 0.4684 0.4673 3.6486 1.0113 1.0048 1.0030 1.8063 0.7443 0.7398 0.7778 0.8192 0.8028 1.6638 0.8058 1.6852 0.8023 0.7612 0.8013 1.6035 0.8173 1.7228 0.7548 1.6537 0.7690 1.6545 0.7784 0.8052 1.6380 0.7992 0.7717 1.6662 0.7831 0.7676 3.6486 1.0113 1.0048 1.0030 1.8063 0.7443 0.7398 0.7778 0.8192 0.8028 1.6638 0.8058 1.6852 0.8023 0.7612 0.8013 1.6035 0.8173 1.7228 0.7548 1.6537 0.7690 1.6545 0.7784 0.8052 1.6380 0.7992 0.7717 1.6662 0.7831 0.7676 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9219 0.9648 0.9014 0.7786 0.4998 0.4702 0.2353 0.2624 0.7135 0.6653 0.1543 0.1105 0.6913 0.5965 0.7569 0.2063 0.6329 0.6349 0.1133 0.1674 0.1649 0.6846 0.1325 0.7537 0.1159 0.7699 0.7621 0.6891 0.6840 0.7733 0.7351 0.7646 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 18 24 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013031162 -1010.509248161007 -4.92282 4.86332 -0.05949 17.66318 -17.71397 -0.05078 -2.18444 4.71721 2.53276 2.53397 6.44085 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:.5546,-1.5918,.4558;.1009,-2.0322,1.703;1.6957,-2.2893,.0886;-.4627,-1.7776,-.4876;.904,-.147,.5617;.1213,.5223,.4732;1.7183,.2084,-.0077;-1.3863,-1.0383,2.7982;.8307,1.9775,-2.6575;-1.4643,1.2456,3.1945;2.7939,.7528,-.7597;2.3823,1.0581,-1.6226;-.9798,1.5191,.3671;-1.8025,.9743,.297;3.3665,.0143,-.9999;-1.0102,1.8871,1.2851;1.5969,1.4529,-2.9786;1.2395,.5647,-3.1739;-2.1388,-.4899,3.0529;-2.5783,-.9773,3.7576;-1.069,2.1165,3.0054;-.1479,2.019,3.2688;-3.1444,-.1127,.454;-2.8276,-.8821,-.0312;-2.9496,-.3233,1.3865;-.4822,2.9401,-1.9824;-.6846,2.4885,-1.1412;-.0544,3.7606,-1.7165;.809,-1.2132,-3.267;.1736,-1.3207,-2.5516;1.6175,-1.5922,-2.9077; 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 1069.8855393352 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 1.888e-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:.5546,-1.5918,.4558;.1009,-2.0322,1.703;1.6957,-2.2893,.0886;-.4627,-1.7776,-.4876;.904,-.147,.5617;.1213,.5223,.4732;1.7183,.2084,-.0077;-1.3863,-1.0383,2.7982;.8307,1.9775,-2.6575;-1.4643,1.2456,3.1945;2.7939,.7528,-.7597;2.3823,1.0581,-1.6226;-.9798,1.5191,.3671;-1.8025,.9743,.297;3.3665,.0143,-.9999;-1.0102,1.8871,1.2851;1.5969,1.4529,-2.9786;1.2395,.5647,-3.1739;-2.1388,-.4899,3.0529;-2.5783,-.9773,3.7576;-1.069,2.1165,3.0054;-.1479,2.019,3.2688;-3.1444,-.1127,.454;-2.8276,-.8821,-.0312;-2.9496,-.3233,1.3865;-.4822,2.9401,-1.9824;-.6846,2.4885,-1.1412;-.0544,3.7606,-1.7165;.809,-1.2132,-3.267;.1736,-1.3207,-2.5516;1.6175,-1.5922,-2.9077; 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 2200 GEPOL Volume 1389.1204 GEPOL Surface-area 1028.8581 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60083300 1069.88553934 -2080.48637234 -3531.25285039 1450.76647806 -0.08551516 -2014.91470183 1004.31386883 2.00625996 60.999997437488 60.999997437488 121.999994874975 -64.260143196652 -5.528485904083 -69.788629100735 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 -681.8018 -681.7689 -681.6607 -531.0686 -530.7528 -530.5572 -530.5354 -530.4138 -530.3058 -530.3041 -530.1363 -529.8895 -192.3202 -35.7657 -34.4510 -34.4390 -31.4279 -30.7973 -30.5851 -30.4756 -30.3308 -30.2444 -30.1428 -29.8442 -29.5911 -17.7844 -17.2942 -16.5112 -16.2869 -16.2336 -16.1319 -16.0546 -15.9895 -15.9436 -15.8806 -15.7831 -15.3958 -15.0731 -13.5990 -13.2603 -13.0830 -13.0441 -12.9699 -12.7584 -12.5602 -12.4552 -12.3248 -12.2209 -12.1235 -11.9186 -11.7482 -11.6214 -11.2542 -10.5731 -10.5041 -10.3498 -10.2447 -10.1576 -10.0972 -10.0055 -9.8419 2.7218 3.2468 4.2495 4.4316 4.8456 5.0455 5.9034 6.1159 6.3648 6.7202 7.2297 7.4613 7.8457 8.1486 8.3169 8.7614 9.0734 9.2114 9.4453 9.7177 10.1352 11.0211 11.6480 13.1660 14.2528 14.9361 21.4563 22.1976 22.6661 22.8800 23.1041 23.5275 23.8506 24.4165 24.8245 24.9330 25.0290 25.3418 25.5049 25.7306 25.9308 26.2644 26.4213 27.0409 27.2190 27.6660 27.8263 27.9588 28.4618 28.5123 28.6741 29.4133 29.7407 29.8156 30.1632 30.2562 30.5764 30.9516 31.2149 31.4328 31.5689 32.0727 32.2385 32.4907 32.6073 32.6654 32.9780 33.3418 33.6687 33.8121 33.9724 34.2827 34.7753 34.8550 35.1185 35.5555 36.0970 36.2802 36.5150 37.0521 37.8226 38.3766 38.5695 38.7857 40.4527 40.9877 41.7419 42.4114 45.0189 45.7386 45.8751 47.1376 47.5640 47.6367 47.7015 47.9391 47.9804 48.0776 48.1400 48.2472 48.2802 48.3382 48.4785 48.5193 48.6110 48.6668 48.7253 48.8056 48.8368 48.8933 48.9527 49.0504 49.1307 49.3467 49.5035 49.7032 50.0047 50.9455 51.5325 51.5712 52.0815 52.5376 52.6837 53.2859 53.7377 53.9632 54.5605 55.2210 55.7317 56.9921 60.6961 65.4047 65.9613 66.4762 67.1317 67.5511 67.7488 68.2567 68.8909 69.9678 70.2888 70.8382 70.9377 72.6684 72.9026 73.2109 73.4919 74.2396 74.9508 75.3534 75.9843 77.4790 80.9470 82.8784 88.3481 88.7166 89.1008 270.3208 687.1584 688.5999 691.0989 691.3571 692.2307 693.6056 696.4140 697.2174 699.2003 890.3546 891.2172 899.4018 -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 0.715305 -0.396520 -0.393236 -0.404777 -0.821627 0.526604 0.528615 0.475763 0.456422 0.464156 -0.908333 0.474100 -0.927380 0.473377 0.474833 0.474177 -0.946240 0.453569 -0.868130 0.480738 -0.898389 0.464565 -0.899208 0.462069 0.462620 -0.907653 0.468259 0.460940 -0.880249 0.468139 0.467491 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 4.2847 9.3965 9.3932 9.4048 8.8216 0.4734 0.4714 0.5242 0.5436 0.5358 8.9083 0.5259 8.9274 0.5266 0.5252 0.5258 8.9462 0.5464 8.8681 0.5193 8.8984 0.5354 8.8992 0.5379 0.5374 8.9077 0.5317 0.5391 8.8802 0.5319 0.5325 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 0.7153 -0.3965 -0.3932 -0.4048 -0.8216 0.5266 0.5286 0.4758 0.4564 0.4642 -0.9083 0.4741 -0.9274 0.4734 0.4748 0.4742 -0.9462 0.4536 -0.8681 0.4807 -0.8984 0.4646 -0.8992 0.4621 0.4626 -0.9077 0.4683 0.4609 -0.8802 0.4681 0.4675 3.6481 1.0105 1.0060 1.0025 1.8054 0.7445 0.7397 0.7778 0.8191 0.8028 1.6634 0.8058 1.6852 0.8021 0.7612 0.8014 1.6036 0.8171 1.7228 0.7547 1.6535 0.7690 1.6545 0.7782 0.8051 1.6378 0.7991 0.7716 1.6670 0.7830 0.7676 3.6481 1.0105 1.0060 1.0025 1.8054 0.7445 0.7397 0.7778 0.8191 0.8028 1.6634 0.8058 1.6852 0.8021 0.7612 0.8014 1.6036 0.8171 1.7228 0.7547 1.6535 0.7690 1.6545 0.7782 0.8051 1.6378 0.7991 0.7716 1.6670 0.7830 0.7676 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9209 0.9657 0.9023 0.7775 0.4998 0.4704 0.2354 0.2622 0.7135 0.6652 0.1543 0.1105 0.6913 0.5962 0.7569 0.2066 0.6326 0.6351 0.1135 0.1675 0.1647 0.6844 0.1323 0.7536 0.1160 0.7699 0.7622 0.6888 0.6838 0.7732 0.7365 0.7643 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 18 24 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013032608 -1010.509284626035 -4.95143 4.86141 -0.09002 17.66838 -17.71829 -0.04990 -2.17281 4.70109 2.52828 2.53038 6.43171 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:.5511,-1.5961,.4503;.0934,-2.0374,1.6961;1.6924,-2.2935,.0854;-.4645,-1.7801,-.4964;.901,-.151,.5584;.1187,.5193,.4732;1.7152,.2044,-.0114;-1.3867,-1.0335,2.8012;.8278,1.9782,-2.6569;-1.4659,1.2499,3.1946;2.7911,.7501,-.7608;2.3806,1.0578,-1.6234;-.9803,1.5184,.3683;-1.8035,.9748,.2984;3.3648,.0131,-1.0025;-1.0098,1.8877,1.2859;1.5956,1.4564,-2.9789;1.2411,.567,-3.1747;-2.1386,-.4853,3.058;-2.5754,-.9719,3.7648;-1.072,2.1211,3.0039;-.1516,2.0272,3.2711;-3.1444,-.1156,.4562;-2.8229,-.8842,-.0267;-2.9508,-.3237,1.3895;-.4828,2.9415,-1.9787;-.6842,2.4894,-1.1372;-.0535,3.7607,-1.7125;.8157,-1.2126,-3.2665;.1902,-1.3258,-2.5432;1.6301,-1.5921,-2.9211; 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 1069.7477629380 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 1.883e-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 0.010 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:.5511,-1.5961,.4503;.0934,-2.0374,1.6961;1.6924,-2.2935,.0854;-.4645,-1.7801,-.4964;.901,-.151,.5584;.1187,.5193,.4732;1.7152,.2044,-.0114;-1.3867,-1.0335,2.8012;.8278,1.9782,-2.6569;-1.4659,1.2499,3.1946;2.7911,.7501,-.7608;2.3806,1.0578,-1.6234;-.9803,1.5184,.3683;-1.8035,.9748,.2984;3.3648,.0131,-1.0025;-1.0098,1.8877,1.2859;1.5956,1.4564,-2.9789;1.2411,.567,-3.1747;-2.1386,-.4853,3.058;-2.5754,-.9719,3.7648;-1.072,2.1211,3.0039;-.1516,2.0272,3.2711;-3.1444,-.1156,.4562;-2.8229,-.8842,-.0267;-2.9508,-.3237,1.3895;-.4828,2.9415,-1.9787;-.6842,2.4894,-1.1372;-.0535,3.7607,-1.7125;.8157,-1.2126,-3.2665;.1902,-1.3258,-2.5432;1.6301,-1.5921,-2.9211; 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 2196 GEPOL Volume 1388.9162 GEPOL Surface-area 1028.4656 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60086610 1069.74776294 -2080.34862904 -3530.98744305 1450.63881402 -0.08558459 -2014.91970804 1004.31884194 2.00625501 60.999992515640 60.999992515640 121.999985031279 -64.260476074584 -5.528495450197 -69.788971524781 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8007 -681.7659 -681.6723 -531.0620 -530.7542 -530.5599 -530.5351 -530.4458 -530.3090 -530.3066 -530.1379 -529.8864 -192.3238 -35.7656 -34.4541 -34.4393 -31.4239 -30.7983 -30.5866 -30.4789 -30.3341 -30.2466 -30.1450 -29.8447 -29.5899 -17.7814 -17.2937 -16.5123 -16.2890 -16.2356 -16.1353 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0.462133 0.462548 -0.907838 0.468304 0.460927 -0.881630 0.468747 0.467648 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 4.2838 9.3967 9.3928 9.4052 8.8219 0.4734 0.4714 0.5243 0.5436 0.5358 8.9083 0.5260 8.9274 0.5267 0.5251 0.5257 8.9461 0.5464 8.8680 0.5192 8.8984 0.5354 8.8992 0.5379 0.5375 8.9078 0.5317 0.5391 8.8816 0.5313 0.5324 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 0.7162 -0.3967 -0.3928 -0.4052 -0.8219 0.5266 0.5286 0.4757 0.4564 0.4642 -0.9083 0.4740 -0.9274 0.4733 0.4749 0.4743 -0.9461 0.4536 -0.8680 0.4808 -0.8984 0.4646 -0.8992 0.4621 0.4625 -0.9078 0.4683 0.4609 -0.8816 0.4687 0.4676 3.6469 1.0102 1.0066 1.0022 1.8051 0.7446 0.7396 0.7778 0.8191 0.8028 1.6633 0.8059 1.6853 0.8021 0.7611 0.8012 1.6038 0.8169 1.7230 0.7547 1.6535 0.7689 1.6544 0.7782 0.8051 1.6375 0.7991 0.7716 1.6655 0.7829 0.7674 3.6469 1.0102 1.0066 1.0022 1.8051 0.7446 0.7396 0.7778 0.8191 0.8028 1.6633 0.8059 1.6853 0.8021 0.7611 0.8012 1.6038 0.8169 1.7230 0.7547 1.6535 0.7689 1.6544 0.7782 0.8051 1.6375 0.7991 0.7716 1.6655 0.7829 0.7674 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9211 0.9664 0.9004 0.7771 0.4999 0.4703 0.2354 0.2621 0.7139 0.6653 0.1543 0.1107 0.6910 0.5962 0.7569 0.2067 0.6329 0.6347 0.1137 0.1672 0.1650 0.6845 0.1321 0.7535 0.1157 0.7698 0.7620 0.6892 0.6836 0.7732 0.7349 0.7643 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 18 24 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013031923 -1010.509304096212 -4.89906 4.83818 -0.06088 17.70462 -17.75117 -0.04655 -2.11705 4.66038 2.54333 2.54448 6.46757 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:.5511,-1.5961,.4503;.0934,-2.0374,1.6961;1.6924,-2.2935,.0854;-.4645,-1.7801,-.4964;.901,-.151,.5584;.1187,.5193,.4732;1.7152,.2044,-.0114;-1.3867,-1.0335,2.8012;.8278,1.9782,-2.6569;-1.4659,1.2499,3.1946;2.7911,.7501,-.7608;2.3806,1.0578,-1.6234;-.9803,1.5184,.3683;-1.8035,.9748,.2984;3.3648,.0131,-1.0025;-1.0098,1.8877,1.2859;1.5956,1.4564,-2.9789;1.2411,.567,-3.1747;-2.1386,-.4853,3.058;-2.5754,-.9719,3.7648;-1.072,2.1211,3.0039;-.1516,2.0272,3.2711;-3.1444,-.1156,.4562;-2.8229,-.8842,-.0267;-2.9508,-.3237,1.3895;-.4828,2.9415,-1.9787;-.6842,2.4894,-1.1372;-.0535,3.7607,-1.7125;.8157,-1.2126,-3.2665;.1902,-1.3258,-2.5432;1.6301,-1.5921,-2.9211; 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 1069.7477629380 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 1.883e-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 0.011 sec Total time needed 0.028 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:.5511,-1.5961,.4503;.0934,-2.0374,1.6961;1.6924,-2.2935,.0854;-.4645,-1.7801,-.4964;.901,-.151,.5584;.1187,.5193,.4732;1.7152,.2044,-.0114;-1.3867,-1.0335,2.8012;.8278,1.9782,-2.6569;-1.4659,1.2499,3.1946;2.7911,.7501,-.7608;2.3806,1.0578,-1.6234;-.9803,1.5184,.3683;-1.8035,.9748,.2984;3.3648,.0131,-1.0025;-1.0098,1.8877,1.2859;1.5956,1.4564,-2.9789;1.2411,.567,-3.1747;-2.1386,-.4853,3.058;-2.5754,-.9719,3.7648;-1.072,2.1211,3.0039;-.1516,2.0272,3.2711;-3.1444,-.1156,.4562;-2.8229,-.8842,-.0267;-2.9508,-.3237,1.3895;-.4828,2.9415,-1.9787;-.6842,2.4894,-1.1372;-.0535,3.7607,-1.7125;.8157,-1.2126,-3.2665;.1902,-1.3258,-2.5432;1.6301,-1.5921,-2.9211; 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 2196 GEPOL Volume 1388.9162 GEPOL Surface-area 1028.4656 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60083653 1069.74776294 -2080.34859947 -3530.98611313 1450.63751366 -0.08558377 -2014.91785819 1004.31702166 2.00625680 60.999992518562 60.999992518562 121.999985037125 -64.260422180281 -5.528493423569 -69.788915603850 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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47.7022 47.9371 47.9809 48.0764 48.1396 48.2457 48.2808 48.3390 48.4744 48.5173 48.6097 48.6599 48.7266 48.8038 48.8376 48.8869 48.9462 49.0479 49.1299 49.3403 49.4970 49.7184 50.0327 50.9423 51.5341 51.5688 52.0852 52.5330 52.6771 53.2860 53.7440 53.9602 54.5535 55.2212 55.7349 56.9909 60.6731 65.4239 65.9416 66.4758 67.1296 67.5566 67.7410 68.2714 68.8967 69.9549 70.2706 70.8364 70.9414 72.6756 72.8874 73.2115 73.4943 74.2483 74.9313 75.3561 75.9871 77.4809 80.9540 82.8707 88.3588 88.7133 89.0937 270.3010 687.1489 688.6225 691.1008 691.3503 692.2339 693.5988 696.4166 697.2168 699.2057 890.3418 891.2221 899.4117 -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 0.716237 -0.396725 -0.392782 -0.405223 -0.821992 0.526565 0.528650 0.475661 0.456395 0.464234 -0.908299 0.474030 -0.927367 0.473336 0.474900 0.474312 -0.946175 0.453635 -0.867963 0.480779 -0.898451 0.464621 -0.899206 0.462120 0.462527 -0.907810 0.468290 0.460916 -0.881473 0.468684 0.467573 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 4.2838 9.3967 9.3928 9.4052 8.8220 0.4734 0.4714 0.5243 0.5436 0.5358 8.9083 0.5260 8.9274 0.5267 0.5251 0.5257 8.9462 0.5464 8.8680 0.5192 8.8985 0.5354 8.8992 0.5379 0.5375 8.9078 0.5317 0.5391 8.8815 0.5313 0.5324 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 0.7162 -0.3967 -0.3928 -0.4052 -0.8220 0.5266 0.5286 0.4757 0.4564 0.4642 -0.9083 0.4740 -0.9274 0.4733 0.4749 0.4743 -0.9462 0.4536 -0.8680 0.4808 -0.8985 0.4646 -0.8992 0.4621 0.4625 -0.9078 0.4683 0.4609 -0.8815 0.4687 0.4676 3.6469 1.0102 1.0067 1.0022 1.8050 0.7445 0.7396 0.7778 0.8191 0.8028 1.6634 0.8059 1.6853 0.8021 0.7611 0.8013 1.6037 0.8169 1.7230 0.7547 1.6536 0.7689 1.6544 0.7782 0.8051 1.6376 0.7991 0.7716 1.6656 0.7830 0.7675 3.6469 1.0102 1.0067 1.0022 1.8050 0.7445 0.7396 0.7778 0.8191 0.8028 1.6634 0.8059 1.6853 0.8021 0.7611 0.8013 1.6037 0.8169 1.7230 0.7547 1.6536 0.7689 1.6544 0.7782 0.8051 1.6376 0.7991 0.7716 1.6656 0.7830 0.7675 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9211 0.9665 0.9004 0.7770 0.4999 0.4703 0.2354 0.2621 0.7140 0.6652 0.1543 0.1107 0.6910 0.5962 0.7569 0.2067 0.6329 0.6346 0.1137 0.1672 0.1651 0.6845 0.1321 0.7535 0.1156 0.7698 0.7620 0.6893 0.6836 0.7732 0.7350 0.7644 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 18 24 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013031923 -1010.509274528116 -4.89906 4.83825 -0.06081 17.70462 -17.75118 -0.04656 -2.11705 4.66031 2.54326 2.54441 6.46737