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:-.4845,-1.7868,-.6403;-.0601,-1.0913,.492;.3205,-2.8871,-.881;-1.8154,-2.1675,-.4695;-.4293,-.9024,-1.8554;.5217,-.6743,-2.2017;-.9682,-.016,-1.7506;2.9845,-1.1562,-.0682;1.4805,2.0551,.6332;.6021,-.2964,2.8828;-1.7211,1.2158,-1.5343;-1.0986,1.797,-1.0376;1.8648,-.3206,-2.696;2.1909,-1.0437,-3.2447;-2.3846,.9591,-.8662;2.4517,-.3141,-1.8946;2.2632,1.6413,1.0637;2.8645,2.3698,1.2546;3.3119,-.353,-.4815;2.9576,.3741,.0735;.8051,.5836,3.2122;1.3979,.9571,2.5315;-3.1828,.312,.7198;-2.8752,-.6001,.6477;-4.1412,.2476,.7894;-1.4189,1.9712,2.2806;-.704,1.4368,2.6843;-2.0306,1.3295,1.8836;-.061,2.6339,.0768;-.0644,3.5877,-.0562;-.5875,2.4741,.904; 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 1085.3156767418 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.055e-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 0.009 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:-.4845,-1.7868,-.6403;-.0601,-1.0913,.492;.3205,-2.8871,-.881;-1.8154,-2.1675,-.4695;-.4293,-.9024,-1.8554;.5217,-.6743,-2.2017;-.9682,-.016,-1.7506;2.9845,-1.1562,-.0682;1.4805,2.0551,.6332;.6021,-.2964,2.8828;-1.7211,1.2158,-1.5343;-1.0986,1.797,-1.0376;1.8648,-.3206,-2.696;2.1909,-1.0437,-3.2447;-2.3846,.9591,-.8662;2.4517,-.3141,-1.8946;2.2632,1.6413,1.0637;2.8645,2.3698,1.2546;3.3119,-.353,-.4815;2.9576,.3741,.0735;.8051,.5836,3.2122;1.3979,.9571,2.5315;-3.1828,.312,.7198;-2.8752,-.6001,.6477;-4.1412,.2476,.7894;-1.4189,1.9712,2.2806;-.704,1.4368,2.6843;-2.0306,1.3295,1.8836;-.061,2.6339,.0768;-.0644,3.5877,-.0562;-.5875,2.4741,.904; 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 2190 GEPOL Volume 1380.7457 GEPOL Surface-area 1018.7179 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1010.60647766 1085.31567674 -2095.92215440 -3563.56853788 1467.64638348 -0.08012841 -2014.93212646 1004.32564880 2.00625378 61.000110098358 61.000110098358 122.000220196717 -64.262757416855 -5.530904348873 -69.793661765728 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 -681.6860 -681.6276 -681.5996 -531.0473 -530.6930 -530.5306 -530.4996 -530.4984 -530.4132 -530.2210 -530.1225 -529.9762 -192.2229 -35.6864 -34.4124 -34.3199 -31.3840 -30.7670 -30.6536 -30.5308 -30.2646 -30.1851 -30.0470 -29.9066 -29.6410 -17.6234 -17.2675 -16.4280 -16.4093 -16.2540 -16.1466 -16.0553 -16.0233 -15.9616 -15.9040 -15.7949 -15.2824 -15.0269 -13.5689 -13.3459 -13.2578 -12.9274 -12.8505 -12.6579 -12.5598 -12.4710 -12.2708 -12.1343 -12.0732 -11.8462 -11.6275 -11.5339 -11.2744 -10.4985 -10.4516 -10.3903 -10.2626 -10.1884 -10.1128 -10.0450 -9.8976 2.7212 3.5216 3.9976 4.3978 4.9711 5.2008 5.8029 6.1782 6.4810 7.0429 7.3843 7.7046 7.7775 8.3563 8.7180 8.7565 9.1958 9.2207 9.3806 9.7091 10.3457 10.5147 11.4182 12.9567 14.1043 15.0579 21.6420 22.3530 22.6953 22.9416 23.1264 23.5396 23.8618 24.0556 24.6199 24.7801 25.1319 25.1962 25.5822 25.8215 26.0718 26.4676 26.6706 26.9802 27.0579 27.4582 27.7194 28.0782 28.5805 29.0835 29.0923 29.5710 29.7792 30.2277 30.4903 30.6229 31.1076 31.4743 31.6355 31.8401 32.0015 32.1016 32.4059 32.7116 32.7709 33.0812 33.2432 33.4414 33.5440 33.8986 34.0005 34.3997 34.6124 34.8735 35.1308 35.3159 35.6561 36.3685 36.5371 37.0039 37.3539 37.7074 37.9447 38.6519 39.2035 40.4148 41.1687 42.1923 45.1266 45.8621 46.1626 46.5613 47.5437 47.7116 47.8604 47.9227 47.9650 48.0751 48.1055 48.1819 48.2040 48.2797 48.3420 48.3941 48.4579 48.5466 48.6303 48.7223 48.7606 48.7954 48.8586 48.9829 49.1132 49.1725 49.3770 49.7655 50.1146 51.2881 51.9419 52.4327 52.5658 52.6259 53.2073 53.5962 53.7332 54.2237 54.2986 55.2512 56.0062 57.1677 60.3398 65.6973 66.9990 67.3239 67.5390 68.2382 68.7070 69.0366 69.3927 69.6409 69.8041 70.0645 70.0946 72.8932 73.4701 73.8847 74.5448 74.6546 74.8777 75.2021 75.7536 76.9895 80.3918 82.8076 88.0271 88.8035 89.1058 270.2038 686.1491 689.5370 690.6211 692.8163 693.5504 694.7114 696.0284 696.6993 698.8027 890.6066 891.5577 899.5231 -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 0.701800 -0.403185 -0.390562 -0.402221 -0.820975 0.525707 0.524619 0.465600 0.478476 0.455159 -0.926896 0.473974 -0.908453 0.473371 0.465963 0.478127 -0.891154 0.473188 -0.909786 0.470304 -0.908052 0.458594 -0.866391 0.477393 0.479143 -0.935107 0.452869 0.455536 -0.894336 0.474934 0.472362 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 4.2982 9.4032 9.3906 9.4022 8.8210 0.4743 0.4754 0.5344 0.5215 0.5448 8.9269 0.5260 8.9085 0.5266 0.5340 0.5219 8.8912 0.5268 8.9098 0.5297 8.9081 0.5414 8.8664 0.5226 0.5209 8.9351 0.5471 0.5445 8.8943 0.5251 0.5276 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 0.7018 -0.4032 -0.3906 -0.4022 -0.8210 0.5257 0.5246 0.4656 0.4785 0.4552 -0.9269 0.4740 -0.9085 0.4734 0.4660 0.4781 -0.8912 0.4732 -0.9098 0.4703 -0.9081 0.4586 -0.8664 0.4774 0.4791 -0.9351 0.4529 0.4555 -0.8943 0.4749 0.4724 3.6713 0.9998 1.0100 0.9992 1.8102 0.7446 0.7451 0.7692 0.7917 0.7829 1.6482 0.7994 1.6619 0.7611 0.8027 0.7980 1.7055 0.7610 1.6454 0.8019 1.6330 0.8119 1.7194 0.7714 0.7561 1.6102 0.8214 0.8098 1.7049 0.7595 0.8028 3.6713 0.9998 1.0100 0.9992 1.8102 0.7446 0.7451 0.7692 0.7917 0.7829 1.6482 0.7994 1.6619 0.7611 0.8027 0.7980 1.7055 0.7610 1.6454 0.8019 1.6330 0.8119 1.7194 0.7714 0.7561 1.6102 0.8214 0.8098 1.7049 0.7595 0.8028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9410 0.9746 0.9200 0.7599 0.5010 0.4927 0.2380 0.2485 0.7654 0.6416 0.1459 0.7704 0.6515 0.6867 0.1462 0.7603 0.6180 0.1145 0.1786 0.7595 0.1388 0.1260 0.6625 0.6858 0.1469 0.7213 0.7549 0.1005 0.6749 0.7079 0.1856 0.7581 0.6120 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 16 19 16 21 18 19 20 21 20 26 22 23 22 24 22 27 25 26 25 27 25 30 28 29 28 30 -0.013052708 -1010.513123290505 4.80717 -4.64311 0.16406 20.61870 -18.41719 2.20151 4.69838 -4.62228 0.07609 2.20893 5.61465 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:-.4848,-1.786,-.6384;-.0509,-1.0952,.493;.3157,-2.8899,-.8778;-1.8165,-2.166,-.4618;-.4292,-.9014,-1.8528;.5216,-.6763,-2.2035;-.9653,-.0122,-1.749;2.9906,-1.1546,-.0581;1.4795,2.0536,.6301;.6092,-.3031,2.8798;-1.7237,1.2174,-1.534;-1.0984,1.7969,-1.0395;1.8642,-.3188,-2.6965;2.1883,-1.0431,-3.2436;-2.3842,.963,-.8613;2.4502,-.3145,-1.8927;2.2623,1.6415,1.0622;2.8622,2.3696,1.2558;3.3132,-.3518,-.48;2.956,.3782,.0707;.8024,.5808,3.2072;1.3966,.9567,2.5291;-3.1803,.3078,.7202;-2.887,-.6071,.6413;-4.1395,.2568,.7873;-1.4169,1.9689,2.2754;-.7022,1.4345,2.6797;-2.0307,1.3275,1.8813;-.0615,2.6368,.076;-.0665,3.5913,-.054;-.5847,2.4745,.9054; 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 1085.4375683842 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.064e-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 0.027 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:-.4848,-1.786,-.6384;-.0509,-1.0952,.493;.3157,-2.8899,-.8778;-1.8165,-2.166,-.4618;-.4292,-.9014,-1.8528;.5216,-.6763,-2.2035;-.9653,-.0122,-1.749;2.9906,-1.1546,-.0581;1.4795,2.0536,.6301;.6092,-.3031,2.8798;-1.7237,1.2174,-1.534;-1.0984,1.7969,-1.0395;1.8642,-.3188,-2.6965;2.1883,-1.0431,-3.2436;-2.3842,.963,-.8613;2.4502,-.3145,-1.8927;2.2623,1.6415,1.0622;2.8622,2.3696,1.2558;3.3132,-.3518,-.48;2.956,.3782,.0707;.8024,.5808,3.2072;1.3966,.9567,2.5291;-3.1803,.3078,.7202;-2.887,-.6071,.6413;-4.1395,.2568,.7873;-1.4169,1.9689,2.2754;-.7022,1.4345,2.6797;-2.0307,1.3275,1.8813;-.0615,2.6368,.076;-.0665,3.5913,-.054;-.5847,2.4745,.9054; 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 2188 GEPOL Volume 1380.2104 GEPOL Surface-area 1018.4536 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60663973 1085.43756838 -2096.04420811 -3563.83757508 1467.79336697 -0.08006829 -2014.92436813 1004.31772840 2.00626187 61.000108696321 61.000108696321 122.000217392642 -64.261711578635 -5.530899836572 -69.792611415207 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 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-16.0450 -16.0230 -15.9584 -15.9118 -15.7902 -15.2802 -15.0189 -13.5704 -13.3502 -13.2568 -12.9277 -12.8458 -12.6616 -12.5631 -12.4705 -12.2697 -12.1355 -12.0656 -11.8427 -11.6228 -11.5286 -11.2766 -10.5018 -10.4525 -10.3895 -10.2629 -10.1856 -10.1143 -10.0431 -9.8950 2.7243 3.5237 3.9996 4.3960 4.9742 5.1993 5.8087 6.1832 6.4824 7.0497 7.3832 7.7046 7.7777 8.3635 8.7112 8.7311 9.2020 9.2157 9.3838 9.7142 10.3230 10.4947 11.4287 12.9407 14.0798 15.0387 21.6450 22.3582 22.6934 22.9443 23.1340 23.5391 23.8616 24.0498 24.6233 24.7686 25.1268 25.2016 25.5784 25.8212 26.0808 26.4550 26.6730 26.9768 27.0590 27.4574 27.7219 28.0796 28.5928 29.0847 29.1046 29.5748 29.7917 30.2448 30.5003 30.6373 31.1010 31.4789 31.6216 31.8384 31.9996 32.1066 32.4192 32.7168 32.7543 33.0734 33.2387 33.4323 33.5442 33.8902 34.0062 34.4027 34.6189 34.8798 35.1184 35.3128 35.6457 36.3655 36.5432 37.0382 37.3474 37.7069 37.9470 38.6324 39.1864 40.4431 41.1643 42.1836 45.0962 45.9353 46.1806 46.5765 47.5382 47.7106 47.8514 47.9209 47.9633 48.0723 48.1082 48.1796 48.2014 48.2867 48.3440 48.3892 48.4573 48.5462 48.6251 48.7131 48.7490 48.7949 48.8435 48.9993 49.1125 49.1696 49.3681 49.7642 50.1276 51.2869 51.9393 52.4279 52.5398 52.6331 53.2092 53.5926 53.7407 54.1830 54.2999 55.2513 55.9887 57.1358 60.3727 65.7503 66.9745 67.2664 67.5178 68.2140 68.6910 69.0128 69.3904 69.6541 69.8115 70.0663 70.1192 72.9379 73.4922 73.9052 74.5362 74.6404 74.9061 75.2098 75.6869 76.9419 80.3339 82.8072 87.9860 88.8382 89.0687 270.1940 686.1525 689.5350 690.6214 692.8338 693.5503 694.7253 696.0250 696.7108 698.7739 890.5894 891.5375 899.4779 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 0.702049 -0.402964 -0.390711 -0.402939 -0.820794 0.525765 0.524578 0.465550 0.478484 0.455269 -0.926770 0.473881 -0.908343 0.473395 0.465962 0.478131 -0.891069 0.473282 -0.909978 0.470461 -0.908014 0.458728 -0.866184 0.477346 0.479063 -0.935464 0.453175 0.455733 -0.894797 0.474715 0.472459 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 4.2980 9.4030 9.3907 9.4029 8.8208 0.4742 0.4754 0.5344 0.5215 0.5447 8.9268 0.5261 8.9083 0.5266 0.5340 0.5219 8.8911 0.5267 8.9100 0.5295 8.9080 0.5413 8.8662 0.5227 0.5209 8.9355 0.5468 0.5443 8.8948 0.5253 0.5275 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 0.7020 -0.4030 -0.3907 -0.4029 -0.8208 0.5258 0.5246 0.4656 0.4785 0.4553 -0.9268 0.4739 -0.9083 0.4734 0.4660 0.4781 -0.8911 0.4733 -0.9100 0.4705 -0.9080 0.4587 -0.8662 0.4773 0.4791 -0.9355 0.4532 0.4557 -0.8948 0.4747 0.4725 3.6708 1.0000 1.0095 0.9986 1.8104 0.7445 0.7450 0.7693 0.7918 0.7829 1.6485 0.7994 1.6624 0.7610 0.8028 0.7979 1.7057 0.7609 1.6452 0.8017 1.6333 0.8118 1.7198 0.7716 0.7561 1.6101 0.8212 0.8097 1.7043 0.7597 0.8026 3.6708 1.0000 1.0095 0.9986 1.8104 0.7445 0.7450 0.7693 0.7918 0.7829 1.6485 0.7994 1.6624 0.7610 0.8028 0.7979 1.7057 0.7609 1.6452 0.8017 1.6333 0.8118 1.7198 0.7716 0.7561 1.6101 0.8212 0.8097 1.7043 0.7597 0.8026 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9415 0.9745 0.9185 0.7608 0.5004 0.4923 0.2386 0.2488 0.7655 0.6415 0.1461 0.7703 0.6518 0.6864 0.1460 0.7602 0.6178 0.1148 0.1786 0.7594 0.1392 0.1260 0.6619 0.6855 0.1475 0.7210 0.7550 0.1007 0.6741 0.7076 0.1863 0.7583 0.6111 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 16 19 16 21 18 19 20 21 20 26 22 23 22 24 22 27 25 26 25 27 25 30 28 29 28 30 -0.013054546 -1010.513237134402 4.80095 -4.63847 0.16248 20.63265 -18.41936 2.21329 4.67355 -4.59408 0.07947 2.22067 5.64450 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:-.4852,-1.7876,-.6349;-.0445,-1.1022,.497;.3114,-2.8944,-.8755;-1.8184,-2.1667,-.4568;-.4293,-.9013,-1.8465;.5219,-.6757,-2.1979;-.9674,-.0121,-1.7454;3.0008,-1.1503,-.0467;1.4786,2.056,.6272;.618,-.3114,2.8752;-1.724,1.2192,-1.5328;-1.0991,1.8005,-1.0405;1.8617,-.3164,-2.6947;2.1832,-1.0422,-3.2411;-2.3811,.9651,-.8557;2.4476,-.315,-1.8895;2.2612,1.6431,1.0586;2.8607,2.3696,1.2575;3.3143,-.3479,-.4787;2.9563,.3836,.0706;.8017,.5763,3.1997;1.3959,.9542,2.5228;-3.1782,.3054,.7191;-2.9032,-.6143,.6337;-4.1386,.2726,.7833;-1.4116,1.9638,2.2683;-.6975,1.4276,2.6717;-2.0278,1.3242,1.8747;-.0608,2.6418,.0756;-.0694,3.597,-.0496;-.5872,2.4736,.9028; 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 1085.6830535763 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.068e-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:-.4852,-1.7876,-.6349;-.0445,-1.1022,.497;.3114,-2.8944,-.8755;-1.8184,-2.1667,-.4568;-.4293,-.9013,-1.8465;.5219,-.6757,-2.1979;-.9674,-.0121,-1.7454;3.0008,-1.1503,-.0467;1.4786,2.056,.6272;.618,-.3114,2.8752;-1.724,1.2192,-1.5328;-1.0991,1.8005,-1.0405;1.8617,-.3164,-2.6947;2.1832,-1.0422,-3.2411;-2.3811,.9651,-.8557;2.4476,-.315,-1.8895;2.2612,1.6431,1.0586;2.8607,2.3696,1.2575;3.3143,-.3479,-.4787;2.9563,.3836,.0706;.8017,.5763,3.1997;1.3959,.9542,2.5228;-3.1782,.3054,.7191;-2.9032,-.6143,.6337;-4.1386,.2726,.7833;-1.4116,1.9638,2.2683;-.6975,1.4276,2.6717;-2.0278,1.3242,1.8747;-.0608,2.6418,.0756;-.0694,3.597,-.0496;-.5872,2.4736,.9028; 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 2189 GEPOL Volume 1379.5051 GEPOL Surface-area 1017.9075 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60679387 1085.68305358 -2096.28984745 -3564.36038295 1468.07053550 -0.08006606 -2014.91827602 1004.31148215 2.00626829 61.000105084467 61.000105084467 122.000210168935 -64.260964800113 -5.531024218462 -69.791989018574 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 -681.6906 -681.6050 -681.5932 -531.0713 -530.6974 -530.5165 -530.5018 -530.4952 -530.4099 -530.2411 -530.1308 -529.9666 -192.2234 -35.6747 -34.3896 -34.3133 -31.3840 -30.7670 -30.6557 -30.5295 -30.2605 -30.1837 -30.0437 -29.8959 -29.6306 -17.6271 -17.2565 -16.4297 -16.4111 -16.2456 -16.1412 -16.0331 -16.0190 -15.9535 -15.9195 -15.7867 -15.2767 -15.0090 -13.5734 -13.3532 -13.2581 -12.9272 -12.8395 -12.6638 -12.5648 -12.4724 -12.2690 -12.1356 -12.0578 -11.8387 -11.6163 -11.5238 -11.2756 -10.5052 -10.4539 -10.3883 -10.2612 -10.1836 -10.1121 -10.0422 -9.8932 2.7283 3.5234 4.0037 4.3951 4.9772 5.1998 5.8135 6.1849 6.4877 7.0590 7.3873 7.7050 7.7796 8.3763 8.6899 8.7239 9.2068 9.2218 9.3970 9.7312 10.3116 10.4800 11.4501 12.9330 14.0515 15.0186 21.6321 22.3551 22.6960 22.9413 23.1291 23.5393 23.8584 24.0438 24.6231 24.7601 25.1251 25.2042 25.5728 25.8201 26.0751 26.4474 26.6771 26.9735 27.0622 27.4584 27.7158 28.0815 28.6019 29.0837 29.1211 29.5814 29.8077 30.2669 30.5151 30.6551 31.0986 31.4936 31.6200 31.8465 32.0079 32.1112 32.4309 32.7070 32.7539 33.0833 33.2337 33.4238 33.5452 33.8761 34.0200 34.4042 34.6280 34.8797 35.1013 35.3196 35.6364 36.3638 36.5473 37.0589 37.3365 37.7076 37.9492 38.6267 39.1936 40.4585 41.1640 42.1904 45.0861 45.9651 46.2059 46.5820 47.5294 47.7087 47.8558 47.9266 47.9667 48.0728 48.1126 48.1787 48.2008 48.2927 48.3469 48.3839 48.4556 48.5501 48.6219 48.7020 48.7415 48.7958 48.8337 48.9986 49.1096 49.1668 49.3608 49.7648 50.1356 51.2862 51.9431 52.4213 52.5279 52.6326 53.2037 53.5873 53.7471 54.1525 54.3055 55.2552 55.9564 57.1189 60.4174 65.7682 66.9479 67.2425 67.5222 68.2148 68.6968 69.0099 69.3997 69.6832 69.8435 70.0698 70.1601 72.9548 73.4979 73.9248 74.5602 74.6450 74.9159 75.2580 75.6839 76.9215 80.3136 82.8108 87.9570 88.8579 89.0368 270.1978 686.1557 689.5326 690.6342 692.8707 693.5595 694.7610 696.0406 696.7415 698.7645 890.5694 891.5159 899.4416 -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 0.702059 -0.402606 -0.390997 -0.403991 -0.820449 0.525864 0.524544 0.465335 0.478641 0.455405 -0.926687 0.473642 -0.908199 0.473451 0.466070 0.478227 -0.891153 0.473415 -0.910160 0.470684 -0.907919 0.458903 -0.865881 0.477401 0.479163 -0.935949 0.453500 0.456051 -0.895434 0.474436 0.472634 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 4.2979 9.4026 9.3910 9.4040 8.8204 0.4741 0.4755 0.5347 0.5214 0.5446 8.9267 0.5264 8.9082 0.5265 0.5339 0.5218 8.8912 0.5266 8.9102 0.5293 8.9079 0.5411 8.8659 0.5226 0.5208 8.9359 0.5465 0.5439 8.8954 0.5256 0.5274 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 0.7021 -0.4026 -0.3910 -0.4040 -0.8204 0.5259 0.5245 0.4653 0.4786 0.4554 -0.9267 0.4736 -0.9082 0.4735 0.4661 0.4782 -0.8912 0.4734 -0.9102 0.4707 -0.9079 0.4589 -0.8659 0.4774 0.4792 -0.9359 0.4535 0.4561 -0.8954 0.4744 0.4726 3.6707 1.0005 1.0089 0.9973 1.8107 0.7443 0.7451 0.7694 0.7918 0.7829 1.6488 0.7997 1.6628 0.7610 0.8027 0.7978 1.7058 0.7608 1.6450 0.8014 1.6338 0.8116 1.7205 0.7716 0.7560 1.6099 0.8210 0.8095 1.7034 0.7599 0.8024 3.6707 1.0005 1.0089 0.9973 1.8107 0.7443 0.7451 0.7694 0.7918 0.7829 1.6488 0.7997 1.6628 0.7610 0.8027 0.7978 1.7058 0.7608 1.6450 0.8014 1.6338 0.8116 1.7205 0.7716 0.7560 1.6099 0.8210 0.8095 1.7034 0.7599 0.8024 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9423 0.9742 0.9166 0.7624 0.4994 0.4918 0.2394 0.2493 0.7659 0.6409 0.1466 0.7701 0.6523 0.6857 0.1459 0.7602 0.6174 0.1155 0.1787 0.7592 0.1397 0.1262 0.6610 0.6851 0.1484 0.7208 0.7549 0.1009 0.6729 0.7071 0.1876 0.7585 0.6096 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 16 19 16 21 18 19 20 21 20 26 22 23 22 24 22 27 25 26 25 27 25 30 28 29 28 30 -0.013059363 -1010.513292882683 4.79357 -4.64328 0.15029 20.66729 -18.43804 2.22925 4.64883 -4.55728 0.09154 2.23619 5.68393 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:-.4861,-1.7915,-.6297;-.0377,-1.1153,.5044;.3044,-2.9018,-.8768;-1.8216,-2.1664,-.4504;-.43,-.9008,-1.8361;.5213,-.6751,-2.1898;-.9685,-.011,-1.7364;3.0141,-1.1423,-.0345;1.477,2.0623,.6226;.6284,-.3215,2.8678;-1.7258,1.2196,-1.5299;-1.1019,1.8065,-1.0434;1.8581,-.3151,-2.6877;2.1772,-1.0418,-3.2343;-2.3779,.9664,-.847;2.4451,-.3152,-1.8828;2.2592,1.6468,1.0525;2.8588,2.371,1.259;3.3171,-.341,-.4766;2.9567,.3915,.0709;.8027,.5695,3.1887;1.3966,.9492,2.5124;-3.1776,.3041,.716;-2.9253,-.622,.6226;-4.1391,.2952,.7766;-1.4053,1.9544,2.2573;-.6907,1.4174,2.6601;-2.0217,1.3156,1.8629;-.0612,2.6489,.0738;-.0736,3.6051,-.0442;-.583,2.4732,.9038; 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 1086.0969148981 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.067e-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 0.010 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:-.4861,-1.7915,-.6297;-.0377,-1.1153,.5044;.3044,-2.9018,-.8768;-1.8216,-2.1664,-.4504;-.43,-.9008,-1.8361;.5213,-.6751,-2.1898;-.9685,-.011,-1.7364;3.0141,-1.1423,-.0345;1.477,2.0623,.6226;.6284,-.3215,2.8678;-1.7258,1.2196,-1.5299;-1.1019,1.8065,-1.0434;1.8581,-.3151,-2.6877;2.1772,-1.0418,-3.2343;-2.3779,.9664,-.847;2.4451,-.3152,-1.8828;2.2592,1.6468,1.0525;2.8588,2.371,1.259;3.3171,-.341,-.4766;2.9567,.3915,.0709;.8027,.5695,3.1887;1.3966,.9492,2.5124;-3.1776,.3041,.716;-2.9253,-.622,.6226;-4.1391,.2952,.7766;-1.4053,1.9544,2.2573;-.6907,1.4174,2.6601;-2.0217,1.3156,1.8629;-.0612,2.6489,.0738;-.0736,3.6051,-.0442;-.583,2.4732,.9038; 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 2192 GEPOL Volume 1378.5266 GEPOL Surface-area 1016.8670 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60700673 1086.09691490 -2096.70392162 -3565.22556643 1468.52164481 -0.08013227 -2014.91461339 1004.30760667 2.00627238 61.000095439442 61.000095439442 122.000190878884 -64.260627020180 -5.531320009518 -69.791947029698 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 -681.6844 -681.5964 -681.5926 -531.0661 -530.7095 -530.5049 -530.5039 -530.4980 -530.4088 -530.2365 -530.1332 -529.9645 -192.2200 -35.6660 -34.3773 -34.3107 -31.3812 -30.7661 -30.6581 -30.5270 -30.2565 -30.1848 -30.0420 -29.8910 -29.6229 -17.6302 -17.2515 -16.4329 -16.4109 -16.2465 -16.1343 -16.0277 -16.0153 -15.9491 -15.9271 -15.7850 -15.2716 -14.9998 -13.5779 -13.3577 -13.2587 -12.9247 -12.8343 -12.6644 -12.5657 -12.4735 -12.2665 -12.1353 -12.0500 -11.8326 -11.6088 -11.5194 -11.2724 -10.5100 -10.4540 -10.3859 -10.2581 -10.1810 -10.1093 -10.0395 -9.8913 2.7341 3.5232 4.0102 4.3967 4.9801 5.2042 5.8215 6.1883 6.4977 7.0706 7.3960 7.7075 7.7830 8.3953 8.6611 8.7266 9.2092 9.2411 9.4184 9.7550 10.3111 10.4715 11.4798 12.9275 14.0200 14.9946 21.6184 22.3486 22.7021 22.9418 23.1271 23.5305 23.8519 24.0367 24.6185 24.7535 25.1223 25.1999 25.5669 25.8183 26.0647 26.4408 26.6750 26.9667 27.0694 27.4610 27.7038 28.0818 28.6102 29.0720 29.1539 29.5930 29.8176 30.2853 30.5404 30.6814 31.1030 31.5059 31.6172 31.8542 32.0227 32.1224 32.4488 32.6930 32.7653 33.0949 33.2288 33.4215 33.5551 33.8600 34.0420 34.4116 34.6363 34.8752 35.0946 35.3249 35.6299 36.3646 36.5516 37.0708 37.3319 37.7245 37.9717 38.6350 39.1864 40.4873 41.1669 42.2097 45.0839 45.9756 46.2267 46.5942 47.5206 47.7101 47.8687 47.9300 47.9734 48.0739 48.1169 48.1753 48.2022 48.2993 48.3494 48.3835 48.4557 48.5525 48.6213 48.6946 48.7343 48.8009 48.8353 48.9921 49.1126 49.1731 49.3532 49.7735 50.1435 51.2780 51.9553 52.4091 52.5297 52.6323 53.1986 53.5773 53.7498 54.1246 54.3075 55.2746 55.9014 57.1016 60.4688 65.7658 66.9162 67.2291 67.5472 68.2405 68.7112 69.0231 69.4246 69.7073 69.8862 70.0851 70.2234 72.9468 73.5246 73.9462 74.5647 74.6919 74.9494 75.3153 75.7168 76.9570 80.3460 82.8216 87.9272 88.8643 89.0195 270.2108 686.1591 689.5307 690.6606 692.9327 693.5865 694.8055 696.0755 696.7829 698.7769 890.5516 891.4831 899.4010 -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 0.701951 -0.402137 -0.391494 -0.405001 -0.820020 0.525998 0.524447 0.465069 0.478795 0.455546 -0.926921 0.473402 -0.908190 0.473527 0.466342 0.478412 -0.891270 0.473610 -0.910376 0.471000 -0.907873 0.459129 -0.865421 0.477564 0.479459 -0.936625 0.453902 0.456490 -0.896229 0.474051 0.472861 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 4.2980 9.4021 9.3915 9.4050 8.8200 0.4740 0.4756 0.5349 0.5212 0.5445 8.9269 0.5266 8.9082 0.5265 0.5337 0.5216 8.8913 0.5264 8.9104 0.5290 8.9079 0.5409 8.8654 0.5224 0.5205 8.9366 0.5461 0.5435 8.8962 0.5259 0.5271 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 0.7020 -0.4021 -0.3915 -0.4050 -0.8200 0.5260 0.5244 0.4651 0.4788 0.4555 -0.9269 0.4734 -0.9082 0.4735 0.4663 0.4784 -0.8913 0.4736 -0.9104 0.4710 -0.9079 0.4591 -0.8654 0.4776 0.4795 -0.9366 0.4539 0.4565 -0.8962 0.4741 0.4729 3.6707 1.0013 1.0081 0.9960 1.8108 0.7439 0.7451 0.7696 0.7918 0.7829 1.6488 0.7999 1.6630 0.7609 0.8026 0.7976 1.7059 0.7607 1.6448 0.8010 1.6344 0.8113 1.7218 0.7715 0.7557 1.6096 0.8207 0.8092 1.7023 0.7603 0.8020 3.6707 1.0013 1.0081 0.9960 1.8108 0.7439 0.7451 0.7696 0.7918 0.7829 1.6488 0.7999 1.6630 0.7609 0.8026 0.7976 1.7059 0.7607 1.6448 0.8010 1.6344 0.8113 1.7218 0.7715 0.7557 1.6096 0.8207 0.8092 1.7023 0.7603 0.8020 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9431 0.9736 0.9147 0.7644 0.4983 0.4909 0.2401 0.2502 0.7663 0.6400 0.1474 0.7698 0.6530 0.6842 0.1455 0.7601 0.6168 0.1168 0.1791 0.7590 0.1405 0.1263 0.6600 0.6846 0.1496 0.7205 0.7546 0.1014 0.6714 0.7062 0.1892 0.7588 0.6076 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 16 19 16 21 18 19 20 21 20 26 22 23 22 24 22 27 25 26 25 27 25 30 28 29 28 30 -0.013068265 -1010.513331175066 4.80151 -4.65496 0.14655 20.73043 -18.47322 2.25721 4.62017 -4.50924 0.11093 2.26468 5.75636 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:-.4871,-1.7964,-.626;-.0342,-1.1288,.5113;.2995,-2.9078,-.8822;-1.8239,-2.1681,-.4454;-.4312,-.9001,-1.8267;.5202,-.6735,-2.1808;-.9702,-.0105,-1.7267;3.0239,-1.1346,-.0277;1.4763,2.0692,.6185;.6362,-.3289,2.86;-1.7269,1.2195,-1.5257;-1.1027,1.8098,-1.0438;1.8548,-.3158,-2.6786;2.1728,-1.0431,-3.2254;-2.3768,.9676,-.8398;2.4438,-.3144,-1.8753;2.2579,1.6512,1.0477;2.8576,2.374,1.2595;3.3205,-.3343,-.4744;2.9575,.3987,.0712;.8069,.5627,3.1798;1.3989,.9446,2.5028;-3.1803,.3063,.7111;-2.942,-.6232,.6141;-4.1417,.3131,.7699;-1.3983,1.9449,2.2488;-.684,1.4054,2.6501;-2.0158,1.3081,1.8523;-.0603,2.6558,.0725;-.0765,3.6127,-.0394;-.5852,2.4722,.8999; 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 1086.3991543158 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.060e-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 0.012 sec Total time needed 0.029 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:-.4871,-1.7964,-.626;-.0342,-1.1288,.5113;.2995,-2.9078,-.8822;-1.8239,-2.1681,-.4454;-.4312,-.9001,-1.8267;.5202,-.6735,-2.1808;-.9702,-.0105,-1.7267;3.0239,-1.1346,-.0277;1.4763,2.0692,.6185;.6362,-.3289,2.86;-1.7269,1.2195,-1.5257;-1.1027,1.8098,-1.0438;1.8548,-.3158,-2.6786;2.1728,-1.0431,-3.2254;-2.3768,.9676,-.8398;2.4438,-.3144,-1.8753;2.2579,1.6512,1.0477;2.8576,2.374,1.2595;3.3205,-.3343,-.4744;2.9575,.3987,.0712;.8069,.5627,3.1798;1.3989,.9446,2.5028;-3.1803,.3063,.7111;-2.942,-.6232,.6141;-4.1417,.3131,.7699;-1.3983,1.9449,2.2488;-.684,1.4054,2.6501;-2.0158,1.3081,1.8523;-.0603,2.6558,.0725;-.0765,3.6127,-.0394;-.5852,2.4722,.8999; 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 2192 GEPOL Volume 1377.7173 GEPOL Surface-area 1015.7881 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s -1010.60716654 1086.39915432 -2097.00632086 -3565.83952148 1468.83320063 -0.08023810 -2014.91769177 1004.31052523 2.00626962 61.000086103628 61.000086103628 122.000172207256 -64.261275562588 -5.531655270633 -69.792930833221 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 -681.6783 -681.5927 -681.5899 -531.0552 -530.7157 -530.5022 -530.5008 -530.4946 -530.4055 -530.2292 -530.1329 -529.9655 -192.2146 -35.6602 -34.3705 -34.3082 -31.3786 -30.7678 -30.6630 -30.5288 -30.2533 -30.1862 -30.0410 -29.8894 -29.6175 -17.6317 -17.2501 -16.4351 -16.4183 -16.2504 -16.1367 -16.0285 -16.0179 -15.9457 -15.9307 -15.7870 -15.2675 -14.9954 -13.5813 -13.3597 -13.2602 -12.9212 -12.8320 -12.6605 -12.5639 -12.4745 -12.2636 -12.1330 -12.0463 -11.8287 -11.6031 -11.5164 -11.2679 -10.5153 -10.4532 -10.3850 -10.2548 -10.1766 -10.1073 -10.0384 -9.8904 2.7391 3.5241 4.0176 4.3998 4.9834 5.2116 5.8290 6.1931 6.5066 7.0783 7.4051 7.7145 7.7869 8.4110 8.6521 8.7368 9.2153 9.2552 9.4375 9.7736 10.3232 10.4779 11.5027 12.9259 14.0063 14.9837 21.6079 22.3429 22.7093 22.9398 23.1187 23.5254 23.8531 24.0311 24.6115 24.7516 25.1252 25.1917 25.5657 25.8149 26.0518 26.4384 26.6765 26.9632 27.0745 27.4658 27.6938 28.0812 28.6131 29.0595 29.1852 29.5984 29.8206 30.2947 30.5521 30.6962 31.1119 31.5232 31.6228 31.8562 32.0413 32.1284 32.4567 32.6818 32.7742 33.1062 33.2217 33.4193 33.5640 33.8518 34.0653 34.4234 34.6438 34.8683 35.0943 35.3339 35.6298 36.3698 36.5571 37.0719 37.3332 37.7445 37.9952 38.6463 39.2090 40.5147 41.1792 42.2306 45.0927 45.9803 46.2325 46.6073 47.5146 47.7147 47.8824 47.9365 47.9785 48.0748 48.1197 48.1719 48.2031 48.3024 48.3519 48.3805 48.4568 48.5539 48.6214 48.6935 48.7313 48.8040 48.8381 48.9871 49.1114 49.1836 49.3544 49.7869 50.1430 51.2748 51.9660 52.3981 52.5431 52.6245 53.1935 53.5692 53.7440 54.1175 54.3153 55.2876 55.8617 57.0959 60.5037 65.7608 66.9077 67.2279 67.5852 68.2741 68.7393 69.0495 69.4485 69.7282 69.9204 70.1079 70.2609 72.9493 73.5276 73.9686 74.5850 74.7457 74.9674 75.3861 75.7675 77.0242 80.4189 82.8351 87.9134 88.8652 89.0220 270.2282 686.1636 689.5385 690.6864 692.9891 693.6127 694.8423 696.1127 696.8204 698.8053 890.5496 891.4596 899.3809 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 0.701635 -0.401835 -0.391948 -0.405399 -0.819890 0.526170 0.524372 0.464898 0.478954 0.455611 -0.927338 0.473202 -0.908295 0.473591 0.466717 0.478592 -0.891418 0.473736 -0.910519 0.471248 -0.907973 0.459313 -0.864923 0.477684 0.479788 -0.936997 0.454076 0.456820 -0.896729 0.473799 0.473056 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 4.2984 9.4018 9.3919 9.4054 8.8199 0.4738 0.4756 0.5351 0.5210 0.5444 8.9273 0.5268 8.9083 0.5264 0.5333 0.5214 8.8914 0.5263 8.9105 0.5288 8.9080 0.5407 8.8649 0.5223 0.5202 8.9370 0.5459 0.5432 8.8967 0.5262 0.5269 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 0.7016 -0.4018 -0.3919 -0.4054 -0.8199 0.5262 0.5244 0.4649 0.4790 0.4556 -0.9273 0.4732 -0.9083 0.4736 0.4667 0.4786 -0.8914 0.4737 -0.9105 0.4712 -0.9080 0.4593 -0.8649 0.4777 0.4798 -0.9370 0.4541 0.4568 -0.8967 0.4738 0.4731 3.6710 1.0018 1.0073 0.9954 1.8105 0.7435 0.7452 0.7697 0.7917 0.7830 1.6484 0.8002 1.6628 0.7609 0.8024 0.7974 1.7059 0.7605 1.6447 0.8007 1.6346 0.8111 1.7230 0.7713 0.7554 1.6094 0.8206 0.8089 1.7016 0.7606 0.8017 3.6710 1.0018 1.0073 0.9954 1.8105 0.7435 0.7452 0.7697 0.7917 0.7830 1.6484 0.8002 1.6628 0.7609 0.8024 0.7974 1.7059 0.7605 1.6447 0.8007 1.6346 0.8111 1.7230 0.7713 0.7554 1.6094 0.8206 0.8089 1.7016 0.7606 0.8017 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9436 0.9730 0.9141 0.7659 0.4975 0.4900 0.2406 0.2510 0.7665 0.6393 0.1481 0.7695 0.6534 0.6826 0.1453 0.7600 0.6161 0.1182 0.1797 0.7588 0.1410 0.1266 0.6592 0.6841 0.1505 0.7205 0.7542 0.1016 0.6705 0.7055 0.1902 0.7590 0.6061 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 16 19 16 21 18 19 20 21 20 26 22 23 22 24 22 27 25 26 25 27 25 30 28 29 28 30 -0.013076541 -1010.513365650467 4.80370 -4.67194 0.13176 20.79683 -18.51383 2.28299 4.59903 -4.47839 0.12064 2.28997 5.82064 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:-.4921,-1.8198,-.6122;-.0237,-1.1904,.5409;.2822,-2.9325,-.9076;-1.8323,-2.1811,-.4284;-.436,-.8971,-1.7884;.5168,-.6666,-2.1415;-.9787,-.0093,-1.686;3.0625,-1.1054,-.0007;1.4726,2.1002,.6016;.6709,-.3595,2.8276;-1.7308,1.2195,-1.506;-1.107,1.8247,-1.0422;1.8419,-.3209,-2.6417;2.1546,-1.0511,-3.1884;-2.3754,.9747,-.8107;2.4393,-.3134,-1.8446;2.2516,1.6714,1.0278;2.8516,2.3883,1.2602;3.3334,-.3074,-.4649;2.9608,.4268,.0739;.8253,.5356,3.1434;1.4102,.9273,2.4648;-3.1957,.3165,.6886;-3.0093,-.6251,.5809;-4.1566,.3824,.7406;-1.3722,1.9027,2.2114;-.6583,1.3584,2.6102;-1.9922,1.2707,1.8096;-.057,2.691,.0648;-.0891,3.6503,-.0216;-.5774,2.4749,.8915; 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 1087.0787422334 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.036e-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:-.4921,-1.8198,-.6122;-.0237,-1.1904,.5409;.2822,-2.9325,-.9076;-1.8323,-2.1811,-.4284;-.436,-.8971,-1.7884;.5168,-.6666,-2.1415;-.9787,-.0093,-1.686;3.0625,-1.1054,-.0007;1.4726,2.1002,.6016;.6709,-.3595,2.8276;-1.7308,1.2195,-1.506;-1.107,1.8247,-1.0422;1.8419,-.3209,-2.6417;2.1546,-1.0511,-3.1884;-2.3754,.9747,-.8107;2.4393,-.3134,-1.8446;2.2516,1.6714,1.0278;2.8516,2.3883,1.2602;3.3334,-.3074,-.4649;2.9608,.4268,.0739;.8253,.5356,3.1434;1.4102,.9273,2.4648;-3.1957,.3165,.6886;-3.0093,-.6251,.5809;-4.1566,.3824,.7406;-1.3722,1.9027,2.2114;-.6583,1.3584,2.6102;-1.9922,1.2707,1.8096;-.057,2.691,.0648;-.0891,3.6503,-.0216;-.5774,2.4749,.8915; 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 2179 GEPOL Volume 1375.7960 GEPOL Surface-area 1012.4579 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60749685 1087.07874223 -2097.68623908 -3567.25915285 1469.57291377 -0.08079676 -2014.91254996 1004.30505311 2.00627543 61.000035793875 61.000035793875 122.000071587749 -64.261743337689 -5.532709869097 -69.794453206786 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 -681.6497 -681.5865 -681.5643 -531.0061 -530.7543 -530.5112 -530.5089 -530.4433 -530.3873 -530.2139 -530.1376 -529.9659 -192.2017 -35.6339 -34.3435 -34.2913 -31.3630 -30.7698 -30.6745 -30.5274 -30.2352 -30.1871 -30.0294 -29.8810 -29.5944 -17.6304 -17.2443 -16.4528 -16.4309 -16.2696 -16.1368 -16.0341 -16.0274 -15.9424 -15.9285 -15.7911 -15.2459 -14.9777 -13.5945 -13.3632 -13.2617 -12.9032 -12.8229 -12.6363 -12.5532 -12.4755 -12.2463 -12.1201 -12.0287 -11.8104 -11.5785 -11.5024 -11.2485 -10.5368 -10.4498 -10.3800 -10.2389 -10.1590 -10.1033 -10.0316 -9.8857 2.7525 3.5159 4.0400 4.4069 4.9898 5.2365 5.8414 6.2055 6.5290 7.0953 7.4366 7.7276 7.8009 8.4482 8.6204 8.7808 9.2357 9.3088 9.5051 9.8330 10.3706 10.5079 11.5690 12.9131 13.9565 14.9394 21.5670 22.3251 22.7429 22.9369 23.0987 23.4970 23.8558 24.0009 24.5692 24.7379 25.1264 25.1562 25.5639 25.7970 26.0119 26.4111 26.6587 26.9546 27.0914 27.4746 27.6448 28.0705 28.6080 29.0087 29.2934 29.6265 29.8283 30.3145 30.5941 30.7465 31.1440 31.5767 31.6372 31.8425 32.1109 32.1587 32.4677 32.6370 32.8068 33.1088 33.2028 33.3924 33.6064 33.8186 34.1601 34.4691 34.6632 34.8129 35.1160 35.3516 35.6356 36.3874 36.5775 37.0683 37.3351 37.8088 38.1341 38.6866 39.2406 40.5869 41.2260 42.2919 45.0966 45.9949 46.2542 46.6449 47.4953 47.7302 47.9315 47.9640 48.0036 48.0832 48.1330 48.1519 48.2140 48.3058 48.3532 48.3900 48.4703 48.5524 48.6173 48.6906 48.7210 48.8124 48.8523 48.9706 49.1124 49.2199 49.3575 49.8484 50.1641 51.2534 51.9854 52.3623 52.5756 52.6005 53.1672 53.5289 53.7114 54.1110 54.3306 55.3404 55.7148 57.0558 60.6040 65.6421 66.8545 67.1969 67.7036 68.3734 68.8259 69.1664 69.5321 69.7902 70.0197 70.2045 70.4159 72.8725 73.5576 74.0581 74.6313 74.9406 75.0347 75.5883 75.9680 77.2843 80.7009 82.8485 87.8365 88.8469 89.0414 270.2652 686.1642 689.5403 690.7707 693.1900 693.7098 694.9591 696.2399 696.9521 698.9198 890.5418 891.3673 899.2898 -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 0.700967 -0.401448 -0.394089 -0.406199 -0.819915 0.526877 0.524049 0.464486 0.479265 0.455863 -0.929356 0.472290 -0.909096 0.473937 0.468382 0.479448 -0.891782 0.474142 -0.911167 0.472327 -0.908678 0.460089 -0.862968 0.478338 0.481335 -0.938507 0.454814 0.457974 -0.897974 0.472833 0.473764 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 4.2990 9.4014 9.3941 9.4062 8.8199 0.4731 0.4760 0.5355 0.5207 0.5441 8.9294 0.5277 8.9091 0.5261 0.5316 0.5206 8.8918 0.5259 8.9112 0.5277 8.9087 0.5399 8.8630 0.5217 0.5187 8.9385 0.5452 0.5420 8.8980 0.5272 0.5262 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 0.7010 -0.4014 -0.3941 -0.4062 -0.8199 0.5269 0.5240 0.4645 0.4793 0.4559 -0.9294 0.4723 -0.9091 0.4739 0.4684 0.4794 -0.8918 0.4741 -0.9112 0.4723 -0.9087 0.4601 -0.8630 0.4783 0.4813 -0.9385 0.4548 0.4580 -0.8980 0.4728 0.4738 3.6714 1.0027 1.0040 0.9937 1.8089 0.7419 0.7456 0.7698 0.7918 0.7835 1.6463 0.8013 1.6615 0.7607 0.8016 0.7967 1.7060 0.7601 1.6442 0.7996 1.6350 0.8104 1.7278 0.7702 0.7540 1.6082 0.8203 0.8078 1.7001 0.7616 0.8003 3.6714 1.0027 1.0040 0.9937 1.8089 0.7419 0.7456 0.7698 0.7918 0.7835 1.6463 0.8013 1.6615 0.7607 0.8016 0.7967 1.7060 0.7601 1.6442 0.7996 1.6350 0.8104 1.7278 0.7702 0.7540 1.6082 0.8203 0.8078 1.7001 0.7616 0.8003 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9442 0.9701 0.9139 0.7708 0.4942 0.4868 0.2422 0.2543 0.7672 0.6365 0.1510 0.7684 0.6552 0.6759 0.1444 0.7596 0.6129 0.1236 0.1820 0.7583 0.1427 0.1276 0.6563 0.6822 0.1534 0.7213 0.7525 0.1020 0.6669 0.7035 0.1931 0.7598 0.6016 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 16 19 16 21 18 19 20 21 20 26 22 23 22 24 22 27 25 26 25 27 25 30 28 29 28 30 -0.013097743 -1010.513322282615 4.82818 -4.74156 0.08661 21.10172 -18.70882 2.39290 4.54180 -4.36154 0.18025 2.40124 6.10347 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:-.49,-1.8105,-.6214;-.0304,-1.1628,.5244;.2922,-2.9204,-.8995;-1.8273,-2.1775,-.4392;-.4341,-.8984,-1.8085;.5182,-.6705,-2.1614;-.9743,-.0097,-1.7053;3.0407,-1.1207,-.0167;1.4748,2.0865,.6109;.6539,-.3431,2.8425;-1.7286,1.2195,-1.5142;-1.1053,1.8171,-1.0406;1.849,-.3207,-2.6587;2.1648,-1.0498,-3.2048;-2.3788,.9719,-.8263;2.4426,-.3145,-1.8589;2.2551,1.6632,1.0387;2.8549,2.3837,1.2587;3.327,-.3213,-.469;2.9599,.4122,.0733;.819,.5489,3.1622;1.4067,.9366,2.4842;-3.1927,.3145,.6973;-2.9708,-.6176,.6011;-4.1522,.3414,.7542;-1.3866,1.9241,2.2324;-.6719,1.3821,2.6308;-2.0052,1.2903,1.8323;-.0587,2.6741,.0691;-.082,3.6316,-.0317;-.5801,2.4758,.8962; 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 1086.5020527829 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.045e-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 0.029 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:-.49,-1.8105,-.6214;-.0304,-1.1628,.5244;.2922,-2.9204,-.8995;-1.8273,-2.1775,-.4392;-.4341,-.8984,-1.8085;.5182,-.6705,-2.1614;-.9743,-.0097,-1.7053;3.0407,-1.1207,-.0167;1.4748,2.0865,.6109;.6539,-.3431,2.8425;-1.7286,1.2195,-1.5142;-1.1053,1.8171,-1.0406;1.849,-.3207,-2.6587;2.1648,-1.0498,-3.2048;-2.3788,.9719,-.8263;2.4426,-.3145,-1.8589;2.2551,1.6632,1.0387;2.8549,2.3837,1.2587;3.327,-.3213,-.469;2.9599,.4122,.0733;.819,.5489,3.1622;1.4067,.9366,2.4842;-3.1927,.3145,.6973;-2.9708,-.6176,.6011;-4.1522,.3414,.7542;-1.3866,1.9241,2.2324;-.6719,1.3821,2.6308;-2.0052,1.2903,1.8323;-.0587,2.6741,.0691;-.082,3.6316,-.0317;-.5801,2.4758,.8962; 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 2186 GEPOL Volume 1376.5315 GEPOL Surface-area 1014.0501 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60727944 1086.50205278 -2097.10933222 -3566.05272358 1468.94339136 -0.08054670 -2014.93087518 1004.32359575 2.00625663 61.000063141766 61.000063141766 122.000126283531 -64.263663979166 -5.532274985524 -69.795938964690 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 -681.6626 -681.5875 -681.5781 -531.0254 -530.7210 -530.5048 -530.5043 -530.4658 -530.3926 -530.2207 -530.1330 -529.9685 -192.2007 -35.6511 -34.3617 -34.2995 -31.3678 -30.7788 -30.6770 -30.5389 -30.2475 -30.1860 -30.0368 -29.8888 -29.6109 -17.6275 -17.2484 -16.4636 -16.4336 -16.2612 -16.1435 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0.477844 0.480660 -0.937454 0.454261 0.457274 -0.897128 0.473425 0.473449 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 4.2994 9.4016 9.3927 9.4052 8.8203 0.4735 0.4758 0.5352 0.5209 0.5444 8.9285 0.5272 8.9088 0.5263 0.5323 0.5210 8.8916 0.5261 8.9107 0.5282 8.9085 0.5403 8.8639 0.5222 0.5193 8.9375 0.5457 0.5427 8.8971 0.5266 0.5266 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 0.7006 -0.4016 -0.3927 -0.4052 -0.8203 0.5265 0.5242 0.4648 0.4791 0.4556 -0.9285 0.4728 -0.9088 0.4737 0.4677 0.4790 -0.8916 0.4739 -0.9107 0.4718 -0.9085 0.4597 -0.8639 0.4778 0.4807 -0.9375 0.4543 0.4573 -0.8971 0.4734 0.4734 3.6722 1.0021 1.0060 0.9953 1.8092 0.7428 0.7454 0.7696 0.7917 0.7833 1.6471 0.8007 1.6620 0.7608 0.8019 0.7971 1.7059 0.7604 1.6447 0.8002 1.6344 0.8108 1.7254 0.7708 0.7546 1.6090 0.8206 0.8084 1.7011 0.7610 0.8011 3.6722 1.0021 1.0060 0.9953 1.8092 0.7428 0.7454 0.7696 0.7917 0.7833 1.6471 0.8007 1.6620 0.7608 0.8019 0.7971 1.7059 0.7604 1.6447 0.8002 1.6344 0.8108 1.7254 0.7708 0.7546 1.6090 0.8206 0.8084 1.7011 0.7610 0.8011 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9440 0.9719 0.9153 0.7678 0.4960 0.4884 0.2413 0.2527 0.7667 0.6380 0.1494 0.7691 0.6543 0.6791 0.1448 0.7598 0.6143 0.1210 0.1810 0.7586 0.1416 0.1272 0.6581 0.6831 0.1516 0.7214 0.7534 0.1013 0.6692 0.7050 0.1911 0.7594 0.6046 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 16 19 16 21 18 19 20 21 20 26 22 23 22 24 22 27 25 26 25 27 25 30 28 29 28 30 -0.013080611 -1010.513391157583 4.81901 -4.70718 0.11184 20.96749 -18.62816 2.33933 4.59232 -4.44197 0.15035 2.34682 5.96515 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:-.4909,-1.8154,-.6211;-.0266,-1.1756,.5275;.2888,-2.9253,-.9067;-1.8284,-2.1805,-.4375;-.4349,-.8973,-1.8032;.5177,-.6704,-2.1567;-.9745,-.0081,-1.6984;3.0481,-1.1167,-.01;1.4746,2.0928,.6087;.6628,-.3484,2.8365;-1.7297,1.22,-1.5101;-1.1065,1.8204,-1.0403;1.8478,-.3232,-2.6535;2.162,-1.0538,-3.1982;-2.3791,.9738,-.8205;2.4422,-.3158,-1.8541;2.2545,1.6681,1.0359;2.8538,2.3878,1.2596;3.3286,-.3174,-.4672;2.9602,.417,.073;.8231,.5447,3.1562;1.4089,.9359,2.4784;-3.194,.3139,.6949;-2.9864,-.6224,.5948;-4.1545,.3568,.7477;-1.3833,1.9189,2.2293;-.6684,1.3757,2.6255;-2.0027,1.2868,1.8279;-.0584,2.6798,.0682;-.0849,3.6378,-.0285;-.5799,2.476,.894; 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 1086.3673162039 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.043e-02 Time for diagonalization 0.011 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 0.022 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:-.4909,-1.8154,-.6211;-.0266,-1.1756,.5275;.2888,-2.9253,-.9067;-1.8284,-2.1805,-.4375;-.4349,-.8973,-1.8032;.5177,-.6704,-2.1567;-.9745,-.0081,-1.6984;3.0481,-1.1167,-.01;1.4746,2.0928,.6087;.6628,-.3484,2.8365;-1.7297,1.22,-1.5101;-1.1065,1.8204,-1.0403;1.8478,-.3232,-2.6535;2.162,-1.0538,-3.1982;-2.3791,.9738,-.8205;2.4422,-.3158,-1.8541;2.2545,1.6681,1.0359;2.8538,2.3878,1.2596;3.3286,-.3174,-.4672;2.9602,.417,.073;.8231,.5447,3.1562;1.4089,.9359,2.4784;-3.194,.3139,.6949;-2.9864,-.6224,.5948;-4.1545,.3568,.7477;-1.3833,1.9189,2.2293;-.6684,1.3757,2.6255;-2.0027,1.2868,1.8279;-.0584,2.6798,.0682;-.0849,3.6378,-.0285;-.5799,2.476,.894; 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 2183 GEPOL Volume 1376.6366 GEPOL Surface-area 1014.0003 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60730002 1086.36731620 -2096.97461623 -3565.81154722 1468.83693100 -0.08069784 -2014.92810176 1004.32080174 2.00625945 61.000053529103 61.000053529103 122.000107058206 -64.263223630856 -5.532322704956 -69.795546335813 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 -681.6663 -681.5823 -681.5758 -531.0211 -530.7366 -530.5044 -530.5005 -530.4797 -530.3910 -530.2249 -530.1284 -529.9643 -192.1984 -35.6489 -34.3610 -34.2957 -31.3639 -30.7757 -30.6750 -30.5342 -30.2464 -30.1829 -30.0333 -29.8857 -29.6091 -17.6264 -17.2475 -16.4560 -16.4338 -16.2617 -16.1465 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47.9136 47.9485 47.9934 48.0810 48.1289 48.1569 48.2096 48.3019 48.3535 48.3812 48.4619 48.5532 48.6161 48.6941 48.7296 48.8078 48.8485 49.0037 49.1121 49.2103 49.3634 49.8320 50.1561 51.2605 51.9763 52.3760 52.5846 52.5907 53.1770 53.5485 53.7137 54.1177 54.3234 55.3234 55.7791 57.0763 60.5545 65.6976 66.9196 67.2074 67.6619 68.3323 68.8040 69.1369 69.4987 69.7734 69.9654 70.1768 70.3356 72.9401 73.5551 74.0276 74.6092 74.8599 75.0039 75.4858 75.8896 77.2072 80.6115 82.8482 87.8801 88.8778 89.0520 270.2698 686.1604 689.5347 690.7312 693.1001 693.6745 694.8918 696.1864 696.8746 698.8836 890.5647 891.4116 899.3416 -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 0.700464 -0.401616 -0.393032 -0.405004 -0.820528 0.526573 0.524194 0.464843 0.479169 0.455577 -0.928849 0.472803 -0.908808 0.473707 0.467849 0.479155 -0.891584 0.473910 -0.910741 0.471896 -0.908622 0.459712 -0.863569 0.478081 0.480774 -0.937505 0.454263 0.457302 -0.897419 0.473527 0.473481 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 4.2995 9.4016 9.3930 9.4050 8.8205 0.4734 0.4758 0.5352 0.5208 0.5444 8.9288 0.5272 8.9088 0.5263 0.5322 0.5208 8.8916 0.5261 8.9107 0.5281 8.9086 0.5403 8.8636 0.5219 0.5192 8.9375 0.5457 0.5427 8.8974 0.5265 0.5265 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 0.7005 -0.4016 -0.3930 -0.4050 -0.8205 0.5266 0.5242 0.4648 0.4792 0.4556 -0.9288 0.4728 -0.9088 0.4737 0.4678 0.4792 -0.8916 0.4739 -0.9107 0.4719 -0.9086 0.4597 -0.8636 0.4781 0.4808 -0.9375 0.4543 0.4573 -0.8974 0.4735 0.4735 3.6723 1.0021 1.0055 0.9954 1.8087 0.7426 0.7454 0.7696 0.7916 0.7835 1.6467 0.8007 1.6620 0.7608 0.8019 0.7969 1.7060 0.7603 1.6446 0.8001 1.6343 0.8108 1.7261 0.7705 0.7545 1.6089 0.8206 0.8083 1.7007 0.7609 0.8010 3.6723 1.0021 1.0055 0.9954 1.8087 0.7426 0.7454 0.7696 0.7916 0.7835 1.6467 0.8007 1.6620 0.7608 0.8019 0.7969 1.7060 0.7603 1.6446 0.8001 1.6343 0.8108 1.7261 0.7705 0.7545 1.6089 0.8206 0.8083 1.7007 0.7609 0.8010 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9441 0.9715 0.9158 0.7681 0.4956 0.4880 0.2415 0.2530 0.7668 0.6378 0.1496 0.7690 0.6545 0.6782 0.1445 0.7598 0.6139 0.1218 0.1813 0.7586 0.1416 0.1274 0.6578 0.6829 0.1517 0.7216 0.7532 0.1013 0.6691 0.7050 0.1910 0.7593 0.6045 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 16 19 16 21 18 19 20 21 20 26 22 23 22 24 22 27 25 26 25 27 25 30 28 29 28 30 -0.013076289 -1010.513396000166 4.81574 -4.71653 0.09921 21.03234 -18.66860 2.36374 4.59676 -4.44074 0.15602 2.37096 6.02651 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:-.4909,-1.8154,-.6211;-.0266,-1.1756,.5275;.2888,-2.9253,-.9067;-1.8284,-2.1805,-.4375;-.4349,-.8973,-1.8032;.5177,-.6704,-2.1567;-.9745,-.0081,-1.6984;3.0481,-1.1167,-.01;1.4746,2.0928,.6087;.6628,-.3484,2.8365;-1.7297,1.22,-1.5101;-1.1065,1.8204,-1.0403;1.8478,-.3232,-2.6535;2.162,-1.0538,-3.1982;-2.3791,.9738,-.8205;2.4422,-.3158,-1.8541;2.2545,1.6681,1.0359;2.8538,2.3878,1.2596;3.3286,-.3174,-.4672;2.9602,.417,.073;.8231,.5447,3.1562;1.4089,.9359,2.4784;-3.194,.3139,.6949;-2.9864,-.6224,.5948;-4.1545,.3568,.7477;-1.3833,1.9189,2.2293;-.6684,1.3757,2.6255;-2.0027,1.2868,1.8279;-.0584,2.6798,.0682;-.0849,3.6378,-.0285;-.5799,2.476,.894; 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 1086.3673162039 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.043e-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 0.016 sec Total time needed 0.033 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:-.4909,-1.8154,-.6211;-.0266,-1.1756,.5275;.2888,-2.9253,-.9067;-1.8284,-2.1805,-.4375;-.4349,-.8973,-1.8032;.5177,-.6704,-2.1567;-.9745,-.0081,-1.6984;3.0481,-1.1167,-.01;1.4746,2.0928,.6087;.6628,-.3484,2.8365;-1.7297,1.22,-1.5101;-1.1065,1.8204,-1.0403;1.8478,-.3232,-2.6535;2.162,-1.0538,-3.1982;-2.3791,.9738,-.8205;2.4422,-.3158,-1.8541;2.2545,1.6681,1.0359;2.8538,2.3878,1.2596;3.3286,-.3174,-.4672;2.9602,.417,.073;.8231,.5447,3.1562;1.4089,.9359,2.4784;-3.194,.3139,.6949;-2.9864,-.6224,.5948;-4.1545,.3568,.7477;-1.3833,1.9189,2.2293;-.6684,1.3757,2.6255;-2.0027,1.2868,1.8279;-.0584,2.6798,.0682;-.0849,3.6378,-.0285;-.5799,2.476,.894; 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 2183 GEPOL Volume 1376.6366 GEPOL Surface-area 1014.0003 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60731204 1086.36731620 -2096.97462825 -3565.81232640 1468.83769815 -0.08069753 -2014.92885397 1004.32154192 2.00625872 61.000053528178 61.000053528178 122.000107056356 -64.263245272083 -5.532323509685 -69.795568781768 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 -681.6651 -681.5833 -681.5754 -531.0220 -530.7437 -530.5043 -530.5014 -530.4761 -530.3908 -530.2263 -530.1303 -529.9644 -192.1984 -35.6487 -34.3606 -34.2958 -31.3639 -30.7770 -30.6762 -30.5356 -30.2463 -30.1832 -30.0335 -29.8862 -29.6092 -17.6263 -17.2475 -16.4578 -16.4344 -16.2622 -16.1465 -16.0358 -16.0296 -15.9425 -15.9380 -15.7887 -15.2561 -14.9901 -13.5893 -13.3592 -13.2619 -12.9103 -12.8284 -12.6468 -12.5543 -12.4741 -12.2495 -12.1233 -12.0381 -11.8186 -11.5895 -11.5067 -11.2501 -10.5334 -10.4494 -10.3833 -10.2465 -10.1686 -10.1080 -10.0330 -9.8893 2.7476 3.5196 4.0323 4.4044 4.9887 5.2292 5.8386 6.2031 6.5140 7.0851 7.4252 7.7273 7.7936 8.4392 8.6362 8.7673 9.2338 9.2807 9.4722 9.8018 10.3626 10.5044 11.5402 12.9222 13.9904 14.9738 21.5860 22.3380 22.7343 22.9464 23.1047 23.5101 23.8626 24.0099 24.5950 24.7434 25.1301 25.1696 25.5646 25.7990 26.0325 26.4182 26.6714 26.9629 27.0898 27.4771 27.6667 28.0699 28.6080 29.0187 29.2563 29.6084 29.8173 30.2976 30.5680 30.7230 31.1406 31.5595 31.6218 31.8425 32.0820 32.1388 32.4513 32.6509 32.7847 33.1024 33.2018 33.3916 33.5813 33.8258 34.1183 34.4640 34.6487 34.8338 35.1064 35.3404 35.6277 36.3782 36.5724 37.0705 37.3463 37.7948 38.0725 38.6812 39.2362 40.5526 41.2116 42.2650 45.1062 46.0126 46.2465 46.6347 47.5055 47.7261 47.9133 47.9487 47.9928 48.0802 48.1288 48.1560 48.2094 48.3014 48.3527 48.3810 48.4622 48.5528 48.6158 48.6939 48.7293 48.8076 48.8482 49.0037 49.1120 49.2100 49.3630 49.8319 50.1560 51.2605 51.9762 52.3758 52.5843 52.5908 53.1766 53.5482 53.7135 54.1176 54.3233 55.3225 55.7792 57.0761 60.5547 65.6949 66.9198 67.2074 67.6616 68.3319 68.8041 69.1370 69.4986 69.7734 69.9656 70.1769 70.3358 72.9376 73.5547 74.0275 74.6090 74.8595 75.0043 75.4864 75.8892 77.2071 80.6114 82.8484 87.8802 88.8781 89.0521 270.2699 686.1596 689.5309 690.7301 693.1001 693.6737 694.8916 696.1858 696.8754 698.8831 890.5646 891.4122 899.3417 -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 0.700456 -0.401629 -0.393035 -0.404985 -0.820552 0.526589 0.524186 0.464845 0.479163 0.455580 -0.928858 0.472795 -0.908823 0.473712 0.467880 0.479165 -0.891586 0.473911 -0.910755 0.471911 -0.908659 0.459735 -0.863652 0.478095 0.480820 -0.937504 0.454264 0.457317 -0.897365 0.473502 0.473477 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 4.2995 9.4016 9.3930 9.4050 8.8206 0.4734 0.4758 0.5352 0.5208 0.5444 8.9289 0.5272 8.9088 0.5263 0.5321 0.5208 8.8916 0.5261 8.9108 0.5281 8.9087 0.5403 8.8637 0.5219 0.5192 8.9375 0.5457 0.5427 8.8974 0.5265 0.5265 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 0.7005 -0.4016 -0.3930 -0.4050 -0.8206 0.5266 0.5242 0.4648 0.4792 0.4556 -0.9289 0.4728 -0.9088 0.4737 0.4679 0.4792 -0.8916 0.4739 -0.9108 0.4719 -0.9087 0.4597 -0.8637 0.4781 0.4808 -0.9375 0.4543 0.4573 -0.8974 0.4735 0.4735 3.6723 1.0020 1.0055 0.9955 1.8086 0.7426 0.7454 0.7696 0.7916 0.7835 1.6467 0.8007 1.6619 0.7608 0.8019 0.7969 1.7060 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