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 B F F F O 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 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0162,-1.3559,-.7284;-2.3925,-1.2071,-.993;-.7717,-1.012,.6183;-.6829,-2.7109,-.9013;-.2187,-.4831,-1.5692;-.5054,-.5136,-2.4881;2.3655,2.0732,-.0796;-.0096,2.6118,.6209;2.6871,-1.8168,-.5734;-.56,2.3045,-1.0121;-1.5108,2.2313,-.7953;2.5879,-.5384,-1.7813;2.8333,.2114,-1.2032;-.3122,1.3834,-1.2038;1.6133,-.5204,-1.7726;.1649,2.7625,1.5782;.9058,2.1842,1.7825;3.0862,1.462,.1023;2.7311,.8752,.8037;2.6386,-2.434,.1914;1.7935,-2.8802,.0768;-2.0244,1.2832,2.3097;-1.7424,.3941,2.0703;-1.2288,1.8326,2.1361;-3.1896,1.7886,-.1558;-2.8624,1.6323,.7553;-3.2317,.9051,-.5368;2.0397,-.3669,1.9086;2.2623,-1.1509,1.3604;1.099,-.2376,1.7503; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1061.2568667055 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 2.113e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.031 sec -1 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0162,-1.3559,-.7284;-2.3925,-1.2071,-.993;-.7717,-1.012,.6183;-.6829,-2.7109,-.9013;-.2187,-.4831,-1.5692;-.5054,-.5136,-2.4881;2.3655,2.0732,-.0796;-.0096,2.6118,.6209;2.6871,-1.8168,-.5734;-.56,2.3045,-1.0121;-1.5108,2.2313,-.7953;2.5879,-.5384,-1.7813;2.8333,.2114,-1.2032;-.3122,1.3834,-1.2038;1.6133,-.5204,-1.7726;.1649,2.7625,1.5782;.9058,2.1842,1.7825;3.0862,1.462,.1023;2.7311,.8752,.8037;2.6386,-2.434,.1914;1.7935,-2.8802,.0768;-2.0244,1.2832,2.3097;-1.7424,.3941,2.0703;-1.2288,1.8326,2.1361;-3.1896,1.7886,-.1558;-2.8624,1.6323,.7553;-3.2317,.9051,-.5368;2.0397,-.3669,1.9086;2.2623,-1.1509,1.3604;1.099,-.2376,1.7503; 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 2158 GEPOL Volume 1390.6613 GEPOL Surface-area 1028.4585 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1010.14574144 1061.25686671 -2071.40260815 -3530.15915834 1458.75655019 -0.12845835 -2014.09012772 1003.94438628 2.00617699 60.999952794808 60.999952794808 121.999905589615 -64.219464853303 -5.520692211651 -69.740157064954 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4218 -681.2834 -681.1738 -530.0210 -530.0145 -530.0129 -530.0011 -530.0006 -529.9666 -529.9646 -529.8520 -529.7594 -191.6671 -35.2453 -33.9943 -33.8550 -30.3442 -30.2933 -29.9537 -29.9431 -29.8999 -29.8241 -29.6705 -29.4500 -29.3744 -17.0362 -15.9724 -15.8822 -15.7550 -15.7217 -15.6821 -15.6284 -15.5836 -15.5380 -15.4603 -14.8509 -14.7439 -13.1938 -12.7350 -12.6977 -12.6449 -12.4493 -12.3821 -12.3421 -12.2405 -12.1584 -12.1023 -12.0016 -11.6386 -11.6234 -11.1905 -10.7386 -9.9754 -9.9425 -9.9294 -9.9174 -9.8530 -9.8259 -9.7709 -9.7100 -9.6640 2.4090 3.9408 4.0117 4.3290 5.2092 5.9698 6.0623 6.4883 6.8070 7.5095 8.1236 8.2230 8.5228 8.6051 8.9398 9.0439 9.3914 9.5488 9.5929 9.7619 11.0032 12.8758 13.5182 14.2757 15.2929 22.0357 22.9181 23.2374 23.5061 23.8288 24.1197 24.2428 24.7189 25.0103 25.2466 25.3538 26.0328 26.1255 26.3130 26.4253 26.6252 26.9570 27.1993 27.3532 27.6470 28.0549 28.1351 28.5737 28.6831 29.0480 29.7571 30.0055 30.2618 30.6758 30.8883 31.1493 31.3925 31.5749 31.7050 31.8154 32.0828 32.3794 32.7509 32.8490 33.1067 33.2478 33.4277 33.6684 34.3139 34.9627 35.1335 35.6353 36.2578 36.3834 36.5828 37.1721 37.4875 38.5166 38.9479 39.0418 39.7639 40.4088 40.4424 41.7905 41.8803 42.2877 45.2319 46.4695 46.8517 47.4814 47.7385 48.1741 48.2108 48.3119 48.3273 48.3709 48.4857 48.5571 48.6298 48.7150 48.8087 48.8569 48.9632 49.0161 49.1159 49.1588 49.3055 49.3504 49.3913 49.4036 49.5029 49.6144 49.7318 49.9146 49.9733 50.1095 50.4833 50.5530 52.1312 52.6338 52.6819 53.6891 53.9838 54.2956 54.8225 55.1422 55.8771 56.6275 57.3168 63.2985 66.1035 66.9429 67.4184 67.4913 68.1514 68.5780 68.9613 69.2398 69.2995 70.1044 70.3917 72.0202 73.3989 73.5941 73.8678 74.3629 74.6358 74.7407 74.8139 74.8739 75.4051 85.1232 87.4823 89.1210 89.2634 271.0438 687.4524 688.1512 692.5646 692.9872 693.9384 694.2636 695.2761 696.2937 697.0732 890.4621 891.3925 899.0024 -1.0000000 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 B F F F O 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 0.682471 -0.420015 -0.417024 -0.415485 -0.757212 0.475557 0.453816 0.458571 0.452632 -0.939952 0.445020 -0.946591 0.446035 0.460672 0.457234 -0.920368 0.456335 -0.915728 0.456095 -0.915981 0.457683 -0.922594 0.450560 0.453341 -0.920392 0.449345 0.453208 -0.921559 0.452736 0.451590 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 B F F F O 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 4.3175 9.4200 9.4170 9.4155 8.7572 0.5244 0.5462 0.5414 0.5474 8.9400 0.5550 8.9466 0.5540 0.5393 0.5428 8.9204 0.5437 8.9157 0.5439 8.9160 0.5423 8.9226 0.5494 0.5467 8.9204 0.5507 0.5468 8.9216 0.5473 0.5484 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6825 -0.4200 -0.4170 -0.4155 -0.7572 0.4756 0.4538 0.4586 0.4526 -0.9400 0.4450 -0.9466 0.4460 0.4607 0.4572 -0.9204 0.4563 -0.9157 0.4561 -0.9160 0.4577 -0.9226 0.4506 0.4533 -0.9204 0.4493 0.4532 -0.9216 0.4527 0.4516 3.6901 0.9776 0.9845 0.9786 1.8980 0.7527 0.7862 0.8179 0.8245 1.6037 0.8283 1.5956 0.8279 0.8072 0.8114 1.6209 0.7860 1.6212 0.8189 1.6259 0.7822 1.6167 0.7982 0.8224 1.6159 0.8261 0.7946 1.6159 0.8241 0.7971 3.6901 0.9776 0.9845 0.9786 1.8980 0.7527 0.7862 0.8179 0.8245 1.6037 0.8283 1.5956 0.8279 0.8072 0.8114 1.6209 0.7860 1.6212 0.8189 1.6259 0.7822 1.6167 0.7982 0.8224 1.6159 0.8261 0.7946 1.6159 0.8241 0.7971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9043 0.8722 0.9317 0.8889 0.7440 0.1045 0.1144 0.7689 0.1595 0.6546 0.1650 0.6593 0.6873 0.6982 0.1417 0.6867 0.6925 0.1420 0.7631 0.1543 0.6687 0.1466 0.7658 0.1565 0.7557 0.6683 0.1521 0.6745 0.7560 0.6671 0.7547 0 1 0 2 0 3 0 4 4 5 4 13 4 14 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013130736 -1010.056969455235 11.12143 -11.42793 -0.30650 14.68444 -14.87783 -0.19339 4.52495 -5.19570 -0.67076 0.76240 1.93787 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 B F F F O 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 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0174,-1.3555,-.7285;-2.3937,-1.2052,-.9924;-.7721,-1.0125,.6182;-.6856,-2.7108,-.9024;-.2191,-.4828,-1.5688;-.5042,-.5141,-2.4883;2.3691,2.0734,-.0789;-.0122,2.6142,.6206;2.6861,-1.8154,-.574;-.5599,2.3036,-1.0133;-1.5103,2.2316,-.794;2.5894,-.5384,-1.7838;2.8377,.2081,-1.2022;-.3121,1.3821,-1.2026;1.615,-.5207,-1.7722;.163,2.7619,1.5784;.9057,2.1848,1.78;3.0891,1.4606,.1003;2.7359,.8748,.8033;2.6383,-2.4325,.191;1.7925,-2.8776,.0779;-2.0252,1.2797,2.312;-1.7416,.3917,2.0704;-1.2315,1.8317,2.1368;-3.1898,1.7877,-.1556;-2.8618,1.6327,.7557;-3.2314,.9038,-.5356;2.0384,-.3644,1.9073;2.259,-1.1512,1.3618;1.0974,-.2341,1.75; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1061.1845515731 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 2.112e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.023 sec -1 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0174,-1.3555,-.7285;-2.3937,-1.2052,-.9924;-.7721,-1.0125,.6182;-.6856,-2.7108,-.9024;-.2191,-.4828,-1.5688;-.5042,-.5141,-2.4883;2.3691,2.0734,-.0789;-.0122,2.6142,.6206;2.6861,-1.8154,-.574;-.5599,2.3036,-1.0133;-1.5103,2.2316,-.794;2.5894,-.5384,-1.7838;2.8377,.2081,-1.2022;-.3121,1.3821,-1.2026;1.615,-.5207,-1.7722;.163,2.7619,1.5784;.9057,2.1848,1.78;3.0891,1.4606,.1003;2.7359,.8748,.8033;2.6383,-2.4325,.191;1.7925,-2.8776,.0779;-2.0252,1.2797,2.312;-1.7416,.3917,2.0704;-1.2315,1.8317,2.1368;-3.1898,1.7877,-.1556;-2.8618,1.6327,.7557;-3.2314,.9038,-.5356;2.0384,-.3644,1.9073;2.259,-1.1512,1.3618;1.0974,-.2341,1.75; 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 2155 GEPOL Volume 1390.6864 GEPOL Surface-area 1028.4308 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14574039 1061.18455157 -2071.33029197 -3530.01293860 1458.68264663 -0.12839209 -2014.08683620 1003.94109580 2.00618029 60.999950205433 60.999950205433 121.999900410866 -64.219020834803 -5.520622541885 -69.739643376688 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4292 -681.2866 -681.1699 -530.0244 -530.0209 -530.0100 -530.0043 -529.9989 -529.9665 -529.9616 -529.8520 -529.7583 -191.6677 -35.2460 -33.9965 -33.8540 -30.3427 -30.2916 -29.9530 -29.9421 -29.8997 -29.8224 -29.6691 -29.4494 -29.3739 -17.0371 -15.9734 -15.8823 -15.7545 -15.7217 -15.6823 -15.6285 -15.5824 -15.5392 -15.4601 -14.8510 -14.7449 -13.1921 -12.7347 -12.6989 -12.6448 -12.4501 -12.3789 -12.3423 -12.2390 -12.1587 -12.1030 -12.0016 -11.6400 -11.6234 -11.1912 -10.7393 -9.9762 -9.9427 -9.9270 -9.9186 -9.8523 -9.8231 -9.7702 -9.7110 -9.6661 2.4073 3.9395 4.0101 4.3297 5.2091 5.9744 6.0601 6.4847 6.8079 7.5083 8.1208 8.2239 8.5193 8.6055 8.9359 9.0401 9.3887 9.5467 9.5913 9.7531 11.0059 12.8754 13.5188 14.2751 15.2921 22.0401 22.9213 23.2386 23.4992 23.8345 24.1204 24.2403 24.7200 25.0115 25.2517 25.3543 26.0317 26.1245 26.3111 26.4241 26.6244 26.9495 27.1956 27.3544 27.6431 28.0511 28.1376 28.5720 28.6812 29.0451 29.7587 30.0052 30.2509 30.6804 30.8876 31.1455 31.3908 31.5735 31.7034 31.8137 32.0807 32.3783 32.7480 32.8484 33.1046 33.2453 33.4250 33.6667 34.3137 34.9607 35.1325 35.6358 36.2529 36.3808 36.5833 37.1690 37.4869 38.5167 38.9432 39.0449 39.7633 40.4052 40.4416 41.7945 41.8994 42.2914 45.2275 46.4718 46.8517 47.4843 47.7362 48.1753 48.2117 48.3123 48.3299 48.3714 48.4853 48.5586 48.6291 48.7136 48.8097 48.8564 48.9615 49.0133 49.1128 49.1611 49.3036 49.3538 49.3938 49.4017 49.5027 49.6185 49.7329 49.9149 49.9676 50.1083 50.4794 50.5562 52.1331 52.6380 52.6837 53.6930 53.9862 54.3002 54.8204 55.1480 55.8694 56.6294 57.3134 63.2995 66.0986 66.9473 67.4058 67.4802 68.1397 68.5768 68.9479 69.2354 69.2878 70.0972 70.3883 72.0226 73.4008 73.5989 73.8670 74.3599 74.6425 74.7232 74.7874 74.8539 75.4086 85.1229 87.4788 89.1221 89.2604 271.0410 687.4458 688.1528 692.5624 692.9810 693.9361 694.2619 695.2667 696.2892 697.0578 890.4579 891.3923 899.0001 -1.0000000 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 B F F F O 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 0.682625 -0.420034 -0.417041 -0.415539 -0.757201 0.475547 0.453882 0.458486 0.452540 -0.940061 0.445015 -0.946616 0.446100 0.460709 0.457194 -0.920362 0.456376 -0.915714 0.456132 -0.915933 0.457707 -0.922655 0.450534 0.453333 -0.920361 0.449297 0.453200 -0.921515 0.452756 0.451598 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 B F F F O 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 4.3174 9.4200 9.4170 9.4155 8.7572 0.5245 0.5461 0.5415 0.5475 8.9401 0.5550 8.9466 0.5539 0.5393 0.5428 8.9204 0.5436 8.9157 0.5439 8.9159 0.5423 8.9227 0.5495 0.5467 8.9204 0.5507 0.5468 8.9215 0.5472 0.5484 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6826 -0.4200 -0.4170 -0.4155 -0.7572 0.4755 0.4539 0.4585 0.4525 -0.9401 0.4450 -0.9466 0.4461 0.4607 0.4572 -0.9204 0.4564 -0.9157 0.4561 -0.9159 0.4577 -0.9227 0.4505 0.4533 -0.9204 0.4493 0.4532 -0.9215 0.4528 0.4516 3.6899 0.9776 0.9845 0.9785 1.8980 0.7527 0.7861 0.8180 0.8246 1.6036 0.8283 1.5955 0.8279 0.8072 0.8114 1.6209 0.7860 1.6213 0.8189 1.6259 0.7821 1.6166 0.7983 0.8224 1.6159 0.8261 0.7947 1.6160 0.8240 0.7971 3.6899 0.9776 0.9845 0.9785 1.8980 0.7527 0.7861 0.8180 0.8246 1.6036 0.8283 1.5955 0.8279 0.8072 0.8114 1.6209 0.7860 1.6213 0.8189 1.6259 0.7821 1.6166 0.7983 0.8224 1.6159 0.8261 0.7947 1.6160 0.8240 0.7971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9042 0.8721 0.9317 0.8890 0.7440 0.1046 0.1142 0.7689 0.1595 0.6547 0.1651 0.6594 0.6873 0.6981 0.1417 0.6865 0.6926 0.1421 0.7631 0.1541 0.6687 0.1466 0.7658 0.1564 0.7556 0.6685 0.1519 0.6747 0.7558 0.6671 0.7546 0 1 0 2 0 3 0 4 4 5 4 13 4 14 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013129280 -1010.056974417838 11.13634 -11.43552 -0.29918 14.68394 -14.87306 -0.18912 4.53457 -5.19356 -0.65898 0.74802 1.90132 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 B F F F O 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 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0174,-1.3555,-.7285;-2.3937,-1.2052,-.9924;-.7721,-1.0125,.6182;-.6856,-2.7108,-.9024;-.2191,-.4828,-1.5688;-.5042,-.5141,-2.4883;2.3691,2.0734,-.0789;-.0122,2.6142,.6206;2.6861,-1.8154,-.574;-.5599,2.3036,-1.0133;-1.5103,2.2316,-.794;2.5894,-.5384,-1.7838;2.8377,.2081,-1.2022;-.3121,1.3821,-1.2026;1.615,-.5207,-1.7722;.163,2.7619,1.5784;.9057,2.1848,1.78;3.0891,1.4606,.1003;2.7359,.8748,.8033;2.6383,-2.4325,.191;1.7925,-2.8776,.0779;-2.0252,1.2797,2.312;-1.7416,.3917,2.0704;-1.2315,1.8317,2.1368;-3.1898,1.7877,-.1556;-2.8618,1.6327,.7557;-3.2314,.9038,-.5356;2.0384,-.3644,1.9073;2.259,-1.1512,1.3618;1.0974,-.2341,1.75; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1061.1845515731 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 2.112e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.050 sec -1 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0174,-1.3555,-.7285;-2.3937,-1.2052,-.9924;-.7721,-1.0125,.6182;-.6856,-2.7108,-.9024;-.2191,-.4828,-1.5688;-.5042,-.5141,-2.4883;2.3691,2.0734,-.0789;-.0122,2.6142,.6206;2.6861,-1.8154,-.574;-.5599,2.3036,-1.0133;-1.5103,2.2316,-.794;2.5894,-.5384,-1.7838;2.8377,.2081,-1.2022;-.3121,1.3821,-1.2026;1.615,-.5207,-1.7722;.163,2.7619,1.5784;.9057,2.1848,1.78;3.0891,1.4606,.1003;2.7359,.8748,.8033;2.6383,-2.4325,.191;1.7925,-2.8776,.0779;-2.0252,1.2797,2.312;-1.7416,.3917,2.0704;-1.2315,1.8317,2.1368;-3.1898,1.7877,-.1556;-2.8618,1.6327,.7557;-3.2314,.9038,-.5356;2.0384,-.3644,1.9073;2.259,-1.1512,1.3618;1.0974,-.2341,1.75; 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 2155 GEPOL Volume 1390.6864 GEPOL Surface-area 1028.4308 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14577187 1061.18455157 -2071.33032344 -3530.01316575 1458.68284231 -0.12840252 -2014.08707109 1003.94129922 2.00618011 60.999950226705 60.999950226705 121.999900453410 -64.218972401333 -5.520621405626 -69.739593806959 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4230 -681.2833 -681.1740 -530.0228 -530.0151 -530.0132 -530.0050 -530.0017 -529.9688 -529.9670 -529.8520 -529.7627 -191.6683 -35.2453 -33.9948 -33.8546 -30.3431 -30.2922 -29.9534 -29.9425 -29.8996 -29.8234 -29.6700 -29.4500 -29.3749 -17.0370 -15.9736 -15.8822 -15.7549 -15.7214 -15.6833 -15.6292 -15.5830 -15.5399 -15.4600 -14.8510 -14.7443 -13.1924 -12.7343 -12.6986 -12.6450 -12.4498 -12.3795 -12.3421 -12.2396 -12.1590 -12.1034 -12.0007 -11.6389 -11.6234 -11.1909 -10.7400 -9.9758 -9.9435 -9.9281 -9.9185 -9.8532 -9.8231 -9.7710 -9.7112 -9.6672 2.4072 3.9393 4.0099 4.3295 5.2088 5.9740 6.0599 6.4848 6.8077 7.5080 8.1207 8.2238 8.5191 8.6053 8.9356 9.0397 9.3883 9.5468 9.5911 9.7531 11.0058 12.8751 13.5186 14.2747 15.2920 22.0400 22.9211 23.2383 23.4993 23.8343 24.1201 24.2401 24.7197 25.0112 25.2511 25.3540 26.0317 26.1245 26.3109 26.4239 26.6241 26.9491 27.1955 27.3543 27.6431 28.0506 28.1374 28.5717 28.6809 29.0448 29.7584 30.0050 30.2513 30.6800 30.8872 31.1453 31.3903 31.5733 31.7035 31.8133 32.0802 32.3781 32.7478 32.8484 33.1046 33.2453 33.4248 33.6663 34.3140 34.9609 35.1329 35.6355 36.2534 36.3806 36.5833 37.1693 37.4867 38.5162 38.9430 39.0448 39.7629 40.4050 40.4415 41.7946 41.8995 42.2915 45.2275 46.4722 46.8516 47.4840 47.7361 48.1748 48.2114 48.3118 48.3289 48.3708 48.4853 48.5579 48.6296 48.7135 48.8098 48.8565 48.9609 49.0130 49.1121 49.1611 49.3039 49.3536 49.3933 49.4015 49.5021 49.6177 49.7322 49.9147 49.9671 50.1078 50.4793 50.5560 52.1328 52.6378 52.6841 53.6925 53.9856 54.3001 54.8200 55.1476 55.8699 56.6292 57.3132 63.2989 66.0984 66.9473 67.4059 67.4797 68.1392 68.5767 68.9477 69.2351 69.2873 70.0968 70.3879 72.0221 73.4003 73.5992 73.8669 74.3595 74.6426 74.7226 74.7872 74.8535 75.4076 85.1225 87.4788 89.1223 89.2603 271.0404 687.4450 688.1520 692.5608 692.9814 693.9357 694.2597 695.2643 696.2870 697.0578 890.4615 891.3916 899.0019 -1.0000000 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 B F F F O 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 0.682643 -0.420035 -0.417020 -0.415567 -0.757209 0.475555 0.453859 0.458457 0.452493 -0.940077 0.445010 -0.946606 0.446153 0.460740 0.457151 -0.920347 0.456365 -0.915668 0.456157 -0.915949 0.457733 -0.922676 0.450536 0.453343 -0.920365 0.449256 0.453226 -0.921525 0.452753 0.451613 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 B F F F O 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 4.3174 9.4200 9.4170 9.4156 8.7572 0.5244 0.5461 0.5415 0.5475 8.9401 0.5550 8.9466 0.5538 0.5393 0.5428 8.9203 0.5436 8.9157 0.5438 8.9159 0.5423 8.9227 0.5495 0.5467 8.9204 0.5507 0.5468 8.9215 0.5472 0.5484 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6826 -0.4200 -0.4170 -0.4156 -0.7572 0.4756 0.4539 0.4585 0.4525 -0.9401 0.4450 -0.9466 0.4462 0.4607 0.4572 -0.9203 0.4564 -0.9157 0.4562 -0.9159 0.4577 -0.9227 0.4505 0.4533 -0.9204 0.4493 0.4532 -0.9215 0.4528 0.4516 3.6898 0.9777 0.9845 0.9785 1.8980 0.7527 0.7862 0.8180 0.8246 1.6036 0.8283 1.5955 0.8279 0.8072 0.8114 1.6209 0.7860 1.6213 0.8188 1.6258 0.7821 1.6166 0.7983 0.8223 1.6159 0.8261 0.7947 1.6160 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