Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.7816,-.6374,.7119;1.8119,-2.6968,-3.0455;2.2023,1.2981,.9776;-.4734,1.3787,-.4759;-.9519,.6116,-.0752;.2708,.031,3.7735;.354,-.7313,3.1692;-.5989,2.1149,.1633;-.6216,.3794,3.5825;1.3382,-2.0759,-2.4825;1.6537,-1.1814,-2.7571;2.1922,.9285,.0738;1.2567,1.044,-.201;.271,-1.9992,1.8476;1.033,-1.9792,1.205;.1382,-2.924,2.0789;2.2716,-1.7829,.1546;2.3155,-.7987,.1465;1.95,-2.0078,-.7389;-.7208,3.1645,1.606;.1418,2.9094,1.983;-1.3498,2.5928,2.0765;-2.1749,1.0227,2.8287;-2.2026,.4064,2.0659;-2.996,.8859,3.3123;-1.309,-1.5065,-3.2578;-.4272,-1.827,-2.9916;-1.1999,-.5397,-3.2917;1.6595,1.9979,2.5982;2.248,2.4021,3.2431;1.2035,1.2572,3.0721;-2.9883,-2.0417,-1.2292;-2.3767,-1.8524,-1.9838;-2.815,-2.9646,-1.0023;-.5973,1.2171,-3.1219;-.6447,1.3883,-2.1509;-.9363,2.0083,-3.5519;2.0593,.455,-3.1519;2.3985,.7883,-2.3102;-1.0774,-1.2185,1.0772;1.1523,.8228,-3.2169;-2.2714,-1.1663,.0336; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1295.5786373556 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 2.979e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.7816,-.6374,.7119;1.8119,-2.6968,-3.0455;2.2023,1.2981,.9776;-.4734,1.3787,-.4759;-.9519,.6116,-.0752;.2708,.031,3.7735;.354,-.7313,3.1692;-.5989,2.1149,.1633;-.6216,.3794,3.5825;1.3382,-2.0759,-2.4825;1.6537,-1.1814,-2.7571;2.1922,.9285,.0738;1.2567,1.044,-.201;.271,-1.9992,1.8476;1.033,-1.9792,1.205;.1382,-2.924,2.0789;2.2716,-1.7829,.1546;2.3155,-.7987,.1465;1.95,-2.0078,-.7389;-.7208,3.1645,1.606;.1418,2.9094,1.983;-1.3498,2.5928,2.0765;-2.1749,1.0227,2.8287;-2.2026,.4064,2.0659;-2.996,.8859,3.3123;-1.309,-1.5065,-3.2578;-.4272,-1.827,-2.9916;-1.1999,-.5397,-3.2917;1.6595,1.9979,2.5982;2.248,2.4021,3.2431;1.2035,1.2572,3.0721;-2.9883,-2.0417,-1.2292;-2.3767,-1.8524,-1.9838;-2.815,-2.9646,-1.0023;-.5973,1.2171,-3.1219;-.6447,1.3883,-2.1509;-.9363,2.0083,-3.5519;2.0593,.455,-3.1519;2.3985,.7883,-2.3102;-1.0774,-1.2185,1.0772;1.1523,.8228,-3.2169;-2.2714,-1.1663,.0336; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2965 GEPOL Volume 1597.4710 GEPOL Surface-area 1221.3300 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.05481075 1295.57863736 -2363.63344811 -4056.66338520 1693.02993710 -0.08611002 -2129.30700162 1061.25219087 2.00640999 70.000102908211 70.000102908211 140.000205816422 -70.150122681738 -6.267875664054 -76.417998345792 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3285 -530.3039 -530.2853 -530.2306 -530.1867 -530.1610 -530.0276 -530.0154 -529.9769 -529.9259 -529.8865 -529.8767 -529.8307 -529.7826 -30.5955 -30.4600 -30.3190 -30.2505 -30.2078 -30.1178 -30.0424 -29.9014 -29.8251 -29.7519 -29.6120 -29.5529 -29.3563 -29.2955 -16.3865 -16.3298 -16.1458 -16.0846 -16.0629 -15.9413 -15.9258 -15.8174 -15.7736 -15.6824 -15.6513 -15.6251 -15.6070 -15.5164 -13.5375 -13.3684 -13.1287 -12.8763 -12.7446 -12.6742 -12.3782 -12.1940 -12.1475 -12.0152 -11.8157 -11.7060 -11.5220 -11.1862 -10.2033 -10.1882 -10.1614 -10.0843 -10.0753 -10.0426 -9.9464 -9.9377 -9.9047 -9.8621 -9.8026 -9.7866 -9.7763 -9.6880 2.6027 3.5011 4.0194 4.1811 4.5476 4.6617 5.0528 5.6098 6.3581 6.4232 6.5309 6.6185 7.2024 7.6402 8.3786 8.5590 8.6055 8.8030 9.0359 9.1376 9.2944 9.3709 9.6063 9.7981 9.8741 10.1116 10.2355 10.4466 21.9030 22.1723 22.3881 22.6381 22.9109 23.1396 23.3555 23.4948 23.7406 24.0473 24.2457 24.2908 24.4914 24.9945 25.0504 25.2200 25.5359 25.5748 25.6962 26.1308 26.2576 26.4855 26.6961 27.0485 27.1145 27.1852 27.3795 27.8770 28.0947 28.2417 28.4484 28.6886 28.8738 29.0235 29.4342 29.7307 30.0746 30.2324 30.3377 30.6921 30.9768 31.0892 31.1681 31.5112 31.7964 31.9679 32.1156 32.5724 32.8025 32.8769 32.9231 33.1064 33.2744 33.4218 33.6757 33.9255 34.2530 34.6347 35.2197 35.7344 36.6421 37.1403 37.8874 38.1352 38.5409 38.8767 39.0384 39.6298 40.4302 40.9349 46.7442 46.9415 47.8315 48.0850 48.1038 48.1579 48.2310 48.2677 48.3277 48.3841 48.3945 48.4379 48.4713 48.4979 48.5266 48.5560 48.6033 48.6210 48.6574 48.6962 48.7445 48.8097 48.8525 48.8679 48.8976 48.9124 48.9639 48.9821 49.0098 49.0922 49.1130 49.2973 49.3447 49.4425 49.6612 49.9878 50.5586 50.7152 50.9069 51.2382 51.5637 52.0221 52.6716 53.0684 53.4029 53.6198 53.7162 53.9832 54.0911 54.3206 54.5864 54.7959 55.3481 55.4351 55.8687 56.1930 67.8730 68.0860 68.5303 68.9712 69.2330 69.4338 69.5597 69.7786 69.9319 70.1164 70.3458 71.0475 72.0142 72.8644 73.5282 73.7671 74.0471 74.3714 74.4786 74.7091 74.9862 75.1404 75.3083 75.5313 75.8735 76.2754 76.6069 76.6802 686.9174 687.3206 690.6477 691.0656 692.2553 692.6661 693.7452 693.8577 695.2528 695.8234 696.0132 696.6203 696.7390 697.4535 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 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.946913 0.467996 0.454346 -0.940711 0.468445 -0.941662 0.456304 0.457929 0.452355 -0.895264 0.465906 -0.946109 0.454387 -0.904258 0.473040 0.467527 -0.950978 0.455217 0.452469 -0.931727 0.450550 0.451132 -0.896925 0.472567 0.469343 -0.939362 0.452890 0.454583 -0.903377 0.465632 0.465887 -0.918327 0.463229 0.457432 -0.900428 0.478231 0.469707 -0.912718 0.454581 0.467541 0.461001 0.468533 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9469 0.5320 0.5457 8.9407 0.5316 8.9417 0.5437 0.5421 0.5476 8.8953 0.5341 8.9461 0.5456 8.9043 0.5270 0.5325 8.9510 0.5448 0.5475 8.9317 0.5495 0.5489 8.8969 0.5274 0.5307 8.9394 0.5471 0.5454 8.9034 0.5344 0.5341 8.9183 0.5368 0.5426 8.9004 0.5218 0.5303 8.9127 0.5454 0.5325 0.5390 0.5315 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9469 0.4680 0.4543 -0.9407 0.4684 -0.9417 0.4563 0.4579 0.4524 -0.8953 0.4659 -0.9461 0.4544 -0.9043 0.4730 0.4675 -0.9510 0.4552 0.4525 -0.9317 0.4505 0.4511 -0.8969 0.4726 0.4693 -0.9394 0.4529 0.4546 -0.9034 0.4656 0.4659 -0.9183 0.4632 0.4574 -0.9004 0.4782 0.4697 -0.9127 0.4546 0.4675 0.4610 0.4685 1.6401 0.7656 0.8161 1.6467 0.8063 1.6041 0.8141 0.8187 0.8180 1.6902 0.8082 1.6053 0.8180 1.6818 0.8032 0.7661 1.5954 0.8198 0.8181 1.6118 0.8197 0.8150 1.6833 0.7962 0.7655 1.6042 0.8173 0.8145 1.6762 0.7683 0.8096 1.6268 0.8129 0.7749 1.6869 0.7913 0.7652 1.6332 0.7916 0.8038 0.8115 0.8111 1.6401 0.7656 0.8161 1.6467 0.8063 1.6041 0.8141 0.8187 0.8180 1.6902 0.8082 1.6053 0.8180 1.6818 0.8032 0.7661 1.5954 0.8198 0.8181 1.6118 0.8197 0.8150 1.6833 0.7962 0.7655 1.6042 0.8173 0.8145 1.6762 0.7683 0.8096 1.6268 0.8129 0.7749 1.6869 0.7913 0.7652 1.6332 0.7916 0.8038 0.8115 0.8111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1679 0.1342 0.6495 0.6317 0.7651 0.6925 0.1221 0.6337 0.6567 0.1444 0.1507 0.6907 0.6904 0.1777 0.1232 0.1600 0.1277 0.6367 0.1251 0.1254 0.1667 0.6681 0.1609 0.6064 0.7639 0.1481 0.1936 0.6594 0.6931 0.6976 0.7119 0.1216 0.1029 0.6558 0.7630 0.6927 0.6979 0.1680 0.1170 0.7662 0.6282 0.6439 0.7754 0.1757 0.6350 0.7622 0.1371 0.7558 0.6735 0 4 0 23 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 21 22 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018789957 -1067.935638218143 -0.53634 -0.16780 -0.70414 -1.06671 -0.08226 -1.14897 0.93188 -0.11255 0.81933 1.57710 4.00867 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.7818,-.6386,.7114;1.8088,-2.6978,-3.0417;2.2021,1.297,.9782;-.4735,1.38,-.4758;-.951,.6128,-.0746;.2716,.0288,3.7739;.3526,-.7314,3.1669;-.6005,2.1161,.1629;-.6199,.3791,3.5839;1.3369,-2.0744,-2.4801;1.6547,-1.182,-2.7584;2.193,.9302,.0743;1.2578,1.0446,-.1991;.2701,-1.9998,1.8464;1.0345,-1.9782,1.2069;.1385,-2.9242,2.0788;2.2738,-1.7821,.1551;2.3175,-.7977,.148;1.9476,-2.0054,-.737;-.7204,3.1662,1.6085;.1418,2.9084,1.9847;-1.3492,2.5923,2.0767;-2.1779,1.0227,2.8304;-2.2029,.4033,2.07;-3.0009,.8881,3.31;-1.3105,-1.5065,-3.2604;-.4292,-1.8263,-2.9909;-1.2011,-.5392,-3.2915;1.6602,1.997,2.5972;2.249,2.4026,3.2409;1.2035,1.2581,3.073;-2.9857,-2.0431,-1.2281;-2.3772,-1.8537,-1.9843;-2.8142,-2.9637,-1.0051;-.5955,1.218,-3.1224;-.6405,1.3887,-2.1514;-.9358,2.0088,-3.5519;2.0593,.4532,-3.1543;2.3955,.7896,-2.316;-1.0766,-1.219,1.0744;1.1529,.819,-3.2183;-2.27,-1.168,.0336; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1295.4263199785 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 2.981e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.7818,-.6386,.7114;1.8088,-2.6978,-3.0417;2.2021,1.297,.9782;-.4735,1.38,-.4758;-.951,.6128,-.0746;.2716,.0288,3.7739;.3526,-.7314,3.1669;-.6005,2.1161,.1629;-.6199,.3791,3.5839;1.3369,-2.0744,-2.4801;1.6547,-1.182,-2.7584;2.193,.9302,.0743;1.2578,1.0446,-.1991;.2701,-1.9998,1.8464;1.0345,-1.9782,1.2069;.1385,-2.9242,2.0788;2.2738,-1.7821,.1551;2.3175,-.7977,.148;1.9476,-2.0054,-.737;-.7204,3.1662,1.6085;.1418,2.9084,1.9847;-1.3492,2.5923,2.0767;-2.1779,1.0227,2.8304;-2.2029,.4033,2.07;-3.0009,.8881,3.31;-1.3105,-1.5065,-3.2604;-.4292,-1.8263,-2.9909;-1.2011,-.5392,-3.2915;1.6602,1.997,2.5972;2.249,2.4026,3.2409;1.2035,1.2581,3.073;-2.9857,-2.0431,-1.2281;-2.3772,-1.8537,-1.9843;-2.8142,-2.9637,-1.0051;-.5955,1.218,-3.1224;-.6405,1.3887,-2.1514;-.9358,2.0088,-3.5519;2.0593,.4532,-3.1543;2.3955,.7896,-2.316;-1.0766,-1.219,1.0744;1.1529,.819,-3.2183;-2.27,-1.168,.0336; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2966 GEPOL Volume 1597.4280 GEPOL Surface-area 1221.6341 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05471557 1295.42631998 -2363.48103555 -4056.32985754 1692.84882199 -0.08620412 -2129.33329772 1061.27858215 2.00638488 70.000099276904 70.000099276904 140.000198553808 -70.153347852763 -6.267958171552 -76.421306024315 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3283 -530.3015 -530.2846 -530.2320 -530.1921 -530.1604 -530.0239 -530.0198 -529.9758 -529.9255 -529.8902 -529.8802 -529.8235 -529.7846 -30.6014 -30.4677 -30.3212 -30.2610 -30.2115 -30.1311 -30.0465 -29.9210 -29.8302 -29.7571 -29.6178 -29.5619 -29.3625 -29.3036 -16.3879 -16.3348 -16.1474 -16.0879 -16.0654 -15.9457 -15.9346 -15.8335 -15.7770 -15.6802 -15.6499 -15.6230 -15.6077 -15.5224 -13.5388 -13.3733 -13.1309 -12.8800 -12.7516 -12.6762 -12.3874 -12.1970 -12.1531 -12.0196 -11.8177 -11.7101 -11.5277 -11.1925 -10.2051 -10.1908 -10.1629 -10.0890 -10.0779 -10.0494 -9.9487 -9.9413 -9.9091 -9.8652 -9.8034 -9.7883 -9.7773 -9.6887 2.6033 3.5011 4.0285 4.1813 4.5503 4.6705 5.0616 5.6120 6.3596 6.4293 6.5287 6.6189 7.2077 7.6503 8.3885 8.5632 8.6002 8.8004 9.0373 9.1394 9.2941 9.3722 9.6049 9.7973 9.8757 10.1116 10.2347 10.4521 21.9078 22.1671 22.3951 22.6351 22.9113 23.1399 23.3510 23.4956 23.7421 24.0478 24.2490 24.2960 24.4940 25.0005 25.0598 25.2249 25.5418 25.5863 25.7116 26.1341 26.2718 26.4964 26.7060 27.0513 27.1239 27.1967 27.3785 27.8807 28.1109 28.2432 28.4532 28.6906 28.8819 29.0242 29.4333 29.7277 30.0744 30.2356 30.3405 30.6853 30.9659 31.0896 31.1669 31.4996 31.7998 31.9629 32.1239 32.5799 32.8063 32.8746 32.9265 33.1238 33.2763 33.4182 33.6815 33.9263 34.2449 34.6331 35.2171 35.7347 36.6535 37.1436 37.8832 38.1251 38.5552 38.8777 39.0480 39.6396 40.4351 40.9458 46.7474 46.9426 47.8295 48.0808 48.0893 48.1558 48.2277 48.2638 48.3190 48.3819 48.3888 48.4319 48.4692 48.4928 48.5196 48.5530 48.5979 48.6169 48.6535 48.6893 48.7399 48.8018 48.8457 48.8601 48.8949 48.9146 48.9619 48.9791 49.0068 49.0899 49.1046 49.2887 49.3427 49.4387 49.6569 49.9831 50.5604 50.7090 50.9032 51.2367 51.5638 52.0189 52.6735 53.0682 53.4111 53.6237 53.7151 53.9846 54.0972 54.3279 54.5932 54.8020 55.3569 55.4434 55.8796 56.1980 67.9398 68.1033 68.5640 68.9734 69.2631 69.4555 69.5730 69.7891 69.9385 70.1269 70.3508 71.0533 72.0047 72.8932 73.5277 73.8459 74.0402 74.3747 74.4997 74.7067 74.9732 75.1286 75.3277 75.5444 75.8869 76.2762 76.5776 76.7125 686.9266 687.3315 690.6521 691.0704 692.2582 692.6564 693.7509 693.8619 695.2614 695.8132 696.0069 696.6232 696.7315 697.4456 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 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.947117 0.467961 0.454366 -0.940435 0.468362 -0.941418 0.456322 0.457839 0.452241 -0.895242 0.466076 -0.946118 0.454295 -0.904169 0.473014 0.467629 -0.951006 0.455129 0.452462 -0.931760 0.450465 0.450956 -0.896946 0.472386 0.469261 -0.939196 0.452797 0.454477 -0.903219 0.465728 0.465928 -0.918399 0.463232 0.457476 -0.900533 0.478253 0.469736 -0.912637 0.454582 0.467516 0.461070 0.468637 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9471 0.5320 0.5456 8.9404 0.5316 8.9414 0.5437 0.5422 0.5478 8.8952 0.5339 8.9461 0.5457 8.9042 0.5270 0.5324 8.9510 0.5449 0.5475 8.9318 0.5495 0.5490 8.8969 0.5276 0.5307 8.9392 0.5472 0.5455 8.9032 0.5343 0.5341 8.9184 0.5368 0.5425 8.9005 0.5217 0.5303 8.9126 0.5454 0.5325 0.5389 0.5314 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9471 0.4680 0.4544 -0.9404 0.4684 -0.9414 0.4563 0.4578 0.4522 -0.8952 0.4661 -0.9461 0.4543 -0.9042 0.4730 0.4676 -0.9510 0.4551 0.4525 -0.9318 0.4505 0.4510 -0.8969 0.4724 0.4693 -0.9392 0.4528 0.4545 -0.9032 0.4657 0.4659 -0.9184 0.4632 0.4575 -0.9005 0.4783 0.4697 -0.9126 0.4546 0.4675 0.4611 0.4686 1.6398 0.7657 0.8161 1.6469 0.8065 1.6043 0.8141 0.8187 0.8180 1.6902 0.8080 1.6051 0.8181 1.6820 0.8032 0.7661 1.5954 0.8198 0.8181 1.6115 0.8198 0.8151 1.6829 0.7964 0.7655 1.6044 0.8173 0.8145 1.6765 0.7683 0.8096 1.6266 0.8130 0.7748 1.6867 0.7913 0.7652 1.6333 0.7914 0.8038 0.8115 0.8110 1.6398 0.7657 0.8161 1.6469 0.8065 1.6043 0.8141 0.8187 0.8180 1.6902 0.8080 1.6051 0.8181 1.6820 0.8032 0.7661 1.5954 0.8198 0.8181 1.6115 0.8198 0.8151 1.6829 0.7964 0.7655 1.6044 0.8173 0.8145 1.6765 0.7683 0.8096 1.6266 0.8130 0.7748 1.6867 0.7913 0.7652 1.6333 0.7914 0.8038 0.8115 0.8110 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.1677 0.1338 0.6497 0.6320 0.7652 0.6925 0.1223 0.6341 0.6572 0.1440 0.1506 0.6906 0.6911 0.1774 0.1233 0.1596 0.1270 0.6367 0.1252 0.1253 0.1665 0.6686 0.1607 0.6067 0.7638 0.1480 0.1935 0.6596 0.6931 0.6977 0.7122 0.1216 0.1027 0.6563 0.7631 0.6929 0.6981 0.1680 0.1169 0.7661 0.6284 0.6442 0.7753 0.1755 0.6351 0.7622 0.1371 0.7562 0.6736 0 4 0 23 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 21 22 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018785681 -1067.935674163572 -0.54234 -0.16472 -0.70705 -1.06669 -0.08337 -1.15006 0.92921 -0.11274 0.81647 1.57772 4.01024 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.7823,-.6396,.7113;1.8043,-2.6982,-3.0355;2.2024,1.2999,.9789;-.4731,1.3812,-.4761;-.9513,.6151,-.0743;.2736,.0268,3.7743;.3522,-.7337,3.1672;-.599,2.1173,.1622;-.6188,.375,3.5878;1.3329,-2.0737,-2.4746;1.6533,-1.1827,-2.7541;2.1955,.9313,.0762;1.262,1.0479,-.1996;.2701,-1.9999,1.8465;1.0311,-1.9777,1.2037;.1388,-2.9241,2.0791;2.2771,-1.7804,.1579;2.3211,-.7961,.1499;1.9525,-2.0038,-.7347;-.7213,3.1671,1.6121;.1412,2.9092,1.9877;-1.3489,2.5931,2.0818;-2.1821,1.0219,2.8334;-2.208,.407,2.0698;-3.0077,.8887,3.3085;-1.313,-1.5054,-3.2637;-.4313,-1.8248,-2.9945;-1.2021,-.5382,-3.2953;1.6598,1.9981,2.5967;2.2496,2.4022,3.2403;1.2071,1.2552,3.0697;-2.9836,-2.0458,-1.2278;-2.3767,-1.8554,-1.9841;-2.8124,-2.9652,-1.0063;-.5932,1.2197,-3.1232;-.6398,1.388,-2.1521;-.934,2.0103,-3.5524;2.059,.4491,-3.1613;2.3947,.7891,-2.3259;-1.0784,-1.2202,1.0759;1.1538,.8162,-3.2241;-2.2682,-1.1704,.0336; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1295.0061782171 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 2.982e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.7823,-.6396,.7113;1.8043,-2.6982,-3.0355;2.2024,1.2999,.9789;-.4731,1.3812,-.4761;-.9513,.6151,-.0743;.2736,.0268,3.7743;.3522,-.7337,3.1672;-.599,2.1173,.1622;-.6188,.375,3.5878;1.3329,-2.0737,-2.4746;1.6533,-1.1827,-2.7541;2.1955,.9313,.0762;1.262,1.0479,-.1996;.2701,-1.9999,1.8465;1.0311,-1.9777,1.2037;.1388,-2.9241,2.0791;2.2771,-1.7804,.1579;2.3211,-.7961,.1499;1.9525,-2.0038,-.7347;-.7213,3.1671,1.6121;.1412,2.9092,1.9877;-1.3489,2.5931,2.0818;-2.1821,1.0219,2.8334;-2.208,.407,2.0698;-3.0077,.8887,3.3085;-1.313,-1.5054,-3.2637;-.4313,-1.8248,-2.9945;-1.2021,-.5382,-3.2953;1.6598,1.9981,2.5967;2.2496,2.4022,3.2403;1.2071,1.2552,3.0697;-2.9836,-2.0458,-1.2278;-2.3767,-1.8554,-1.9841;-2.8124,-2.9652,-1.0063;-.5932,1.2197,-3.1232;-.6398,1.388,-2.1521;-.934,2.0103,-3.5524;2.059,.4491,-3.1613;2.3947,.7891,-2.3259;-1.0784,-1.2202,1.0759;1.1538,.8162,-3.2241;-2.2682,-1.1704,.0336; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2966 GEPOL Volume 1597.8118 GEPOL Surface-area 1222.5914 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05453343 1295.00617822 -2363.06071164 -4055.48490766 1692.42419601 -0.08625283 -2129.34419896 1061.28966553 2.00637420 70.000104337933 70.000104337933 140.000208675865 -70.154793824071 -6.267840670565 -76.422634494637 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3280 -530.2987 -530.2825 -530.2330 -530.1961 -530.1556 -530.0223 -530.0161 -529.9677 -529.9236 -529.8923 -529.8827 -529.8211 -529.7822 -30.6027 -30.4702 -30.3222 -30.2658 -30.2128 -30.1370 -30.0483 -29.9290 -29.8328 -29.7583 -29.6223 -29.5663 -29.3648 -29.3091 -16.3824 -16.3361 -16.1481 -16.0875 -16.0669 -15.9457 -15.9332 -15.8402 -15.7793 -15.6766 -15.6491 -15.6180 -15.6062 -15.5236 -13.5378 -13.3734 -13.1320 -12.8819 -12.7564 -12.6739 -12.3940 -12.2005 -12.1537 -12.0212 -11.8192 -11.7135 -11.5302 -11.1943 -10.2054 -10.1893 -10.1629 -10.0919 -10.0782 -10.0519 -9.9472 -9.9416 -9.9093 -9.8671 -9.8057 -9.7894 -9.7796 -9.6885 2.6032 3.4993 4.0323 4.1814 4.5511 4.6754 5.0624 5.6093 6.3597 6.4306 6.5244 6.6154 7.2065 7.6552 8.3904 8.5595 8.5932 8.7968 9.0325 9.1355 9.2929 9.3746 9.5947 9.7977 9.8741 10.1130 10.2299 10.4566 21.9071 22.1683 22.3928 22.6335 22.9147 23.1412 23.3460 23.4999 23.7390 24.0503 24.2528 24.2985 24.4928 25.0101 25.0676 25.2274 25.5468 25.5915 25.7240 26.1330 26.2830 26.5009 26.7159 27.0549 27.1406 27.2011 27.3832 27.8814 28.1151 28.2487 28.4458 28.6895 28.8789 29.0256 29.4321 29.7079 30.0683 30.2334 30.3353 30.6834 30.9650 31.0855 31.1679 31.4886 31.7978 31.9677 32.1259 32.5803 32.8100 32.8715 32.9225 33.1295 33.2665 33.4107 33.6717 33.9273 34.2424 34.6197 35.2173 35.7289 36.6515 37.1229 37.8702 38.0984 38.5543 38.8848 39.0562 39.6429 40.4363 40.9413 46.7482 46.9421 47.8289 48.0753 48.0793 48.1506 48.2241 48.2603 48.3166 48.3784 48.3867 48.4267 48.4674 48.4913 48.5153 48.5526 48.5981 48.6108 48.6482 48.6866 48.7390 48.7994 48.8440 48.8596 48.8933 48.9171 48.9626 48.9798 49.0045 49.0895 49.0993 49.2884 49.3417 49.4375 49.6477 49.9759 50.5603 50.7100 50.8980 51.2378 51.5659 52.0139 52.6736 53.0775 53.4097 53.6314 53.7162 53.9879 54.0925 54.3348 54.6027 54.8082 55.3757 55.4462 55.8888 56.1973 67.9675 68.1045 68.5732 68.9572 69.2645 69.4523 69.5718 69.7747 69.9376 70.1227 70.3364 71.0606 71.9781 72.9004 73.5143 73.8691 74.0338 74.3782 74.5146 74.6850 74.9662 75.1033 75.3438 75.5457 75.8795 76.2784 76.5770 76.7162 686.9280 687.3352 690.6422 691.0718 692.2553 692.6252 693.7440 693.8566 695.2693 695.7985 695.9972 696.6128 696.7304 697.4257 -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 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.947147 0.467884 0.454382 -0.940116 0.468187 -0.941082 0.456452 0.457760 0.452004 -0.895170 0.466068 -0.946033 0.454153 -0.904088 0.472928 0.467714 -0.951010 0.455075 0.452414 -0.931833 0.450486 0.450683 -0.896880 0.472092 0.469156 -0.938998 0.452671 0.454331 -0.902981 0.465869 0.465970 -0.918302 0.463151 0.457566 -0.900566 0.478201 0.469725 -0.912179 0.454590 0.467323 0.461080 0.468470 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9471 0.5321 0.5456 8.9401 0.5318 8.9411 0.5435 0.5422 0.5480 8.8952 0.5339 8.9460 0.5458 8.9041 0.5271 0.5323 8.9510 0.5449 0.5476 8.9318 0.5495 0.5493 8.8969 0.5279 0.5308 8.9390 0.5473 0.5457 8.9030 0.5341 0.5340 8.9183 0.5368 0.5424 8.9006 0.5218 0.5303 8.9122 0.5454 0.5327 0.5389 0.5315 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9471 0.4679 0.4544 -0.9401 0.4682 -0.9411 0.4565 0.4578 0.4520 -0.8952 0.4661 -0.9460 0.4542 -0.9041 0.4729 0.4677 -0.9510 0.4551 0.4524 -0.9318 0.4505 0.4507 -0.8969 0.4721 0.4692 -0.9390 0.4527 0.4543 -0.9030 0.4659 0.4660 -0.9183 0.4632 0.4576 -0.9006 0.4782 0.4697 -0.9122 0.4546 0.4673 0.4611 0.4685 1.6394 0.7657 0.8162 1.6471 0.8067 1.6047 0.8140 0.8188 0.8181 1.6904 0.8080 1.6048 0.8181 1.6820 0.8035 0.7660 1.5955 0.8199 0.8181 1.6112 0.8197 0.8153 1.6825 0.7966 0.7656 1.6046 0.8174 0.8146 1.6770 0.7681 0.8095 1.6267 0.8132 0.7747 1.6865 0.7914 0.7652 1.6340 0.7911 0.8040 0.8115 0.8111 1.6394 0.7657 0.8162 1.6471 0.8067 1.6047 0.8140 0.8188 0.8181 1.6904 0.8080 1.6048 0.8181 1.6820 0.8035 0.7660 1.5955 0.8199 0.8181 1.6112 0.8197 0.8153 1.6825 0.7966 0.7656 1.6046 0.8174 0.8146 1.6770 0.7681 0.8095 1.6267 0.8132 0.7747 1.6865 0.7914 0.7652 1.6340 0.7911 0.8040 0.8115 0.8111 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.1673 0.1331 0.6502 0.6324 0.7653 0.6925 0.1225 0.6347 0.6579 0.1434 0.1504 0.6904 0.6924 0.1770 0.1236 0.1589 0.1258 0.6368 0.1252 0.1252 0.1665 0.6695 0.1607 0.6069 0.7638 0.1478 0.1934 0.6598 0.6931 0.6977 0.7127 0.1217 0.1025 0.6573 0.7632 0.6931 0.6985 0.1677 0.1166 0.7659 0.6288 0.6446 0.7753 0.1753 0.6353 0.7622 0.1370 0.7569 0.6739 0 4 0 23 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 21 22 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018769660 -1067.935690878763 -0.54219 -0.15980 -0.70199 -1.06278 -0.08330 -1.14608 0.91503 -0.11237 0.80266 1.56542 3.97899 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.7823,-.6396,.7113;1.8043,-2.6982,-3.0355;2.2024,1.2999,.9789;-.4731,1.3812,-.4761;-.9513,.6151,-.0743;.2736,.0268,3.7743;.3522,-.7337,3.1672;-.599,2.1173,.1622;-.6188,.375,3.5878;1.3329,-2.0737,-2.4746;1.6533,-1.1827,-2.7541;2.1955,.9313,.0762;1.262,1.0479,-.1996;.2701,-1.9999,1.8465;1.0311,-1.9777,1.2037;.1388,-2.9241,2.0791;2.2771,-1.7804,.1579;2.3211,-.7961,.1499;1.9525,-2.0038,-.7347;-.7213,3.1671,1.6121;.1412,2.9092,1.9877;-1.3489,2.5931,2.0818;-2.1821,1.0219,2.8334;-2.208,.407,2.0698;-3.0077,.8887,3.3085;-1.313,-1.5054,-3.2637;-.4313,-1.8248,-2.9945;-1.2021,-.5382,-3.2953;1.6598,1.9981,2.5967;2.2496,2.4022,3.2403;1.2071,1.2552,3.0697;-2.9836,-2.0458,-1.2278;-2.3767,-1.8554,-1.9841;-2.8124,-2.9652,-1.0063;-.5932,1.2197,-3.1232;-.6398,1.388,-2.1521;-.934,2.0103,-3.5524;2.059,.4491,-3.1613;2.3947,.7891,-2.3259;-1.0784,-1.2202,1.0759;1.1538,.8162,-3.2241;-2.2682,-1.1704,.0336; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1295.0061782171 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 2.982e-02 Time for diagonalization 0.013 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 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.7823,-.6396,.7113;1.8043,-2.6982,-3.0355;2.2024,1.2999,.9789;-.4731,1.3812,-.4761;-.9513,.6151,-.0743;.2736,.0268,3.7743;.3522,-.7337,3.1672;-.599,2.1173,.1622;-.6188,.375,3.5878;1.3329,-2.0737,-2.4746;1.6533,-1.1827,-2.7541;2.1955,.9313,.0762;1.262,1.0479,-.1996;.2701,-1.9999,1.8465;1.0311,-1.9777,1.2037;.1388,-2.9241,2.0791;2.2771,-1.7804,.1579;2.3211,-.7961,.1499;1.9525,-2.0038,-.7347;-.7213,3.1671,1.6121;.1412,2.9092,1.9877;-1.3489,2.5931,2.0818;-2.1821,1.0219,2.8334;-2.208,.407,2.0698;-3.0077,.8887,3.3085;-1.313,-1.5054,-3.2637;-.4313,-1.8248,-2.9945;-1.2021,-.5382,-3.2953;1.6598,1.9981,2.5967;2.2496,2.4022,3.2403;1.2071,1.2552,3.0697;-2.9836,-2.0458,-1.2278;-2.3767,-1.8554,-1.9841;-2.8124,-2.9652,-1.0063;-.5932,1.2197,-3.1232;-.6398,1.388,-2.1521;-.934,2.0103,-3.5524;2.059,.4491,-3.1613;2.3947,.7891,-2.3259;-1.0784,-1.2202,1.0759;1.1538,.8162,-3.2241;-2.2682,-1.1704,.0336; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2966 GEPOL Volume 1597.8118 GEPOL Surface-area 1222.5914 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05450894 1295.00617822 -2363.06068716 -4055.48338997 1692.42270281 -0.08625360 -2129.34237547 1061.28786653 2.00637588 70.000104338990 70.000104338990 140.000208677980 -70.154744856369 -6.267838741841 -76.422583598210 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3291 -530.2976 -530.2811 -530.2309 -530.1947 -530.1519 -530.0201 -530.0102 -529.9665 -529.9236 -529.8930 -529.8817 -529.8187 -529.7830 -30.6018 -30.4695 -30.3218 -30.2646 -30.2120 -30.1357 -30.0477 -29.9276 -29.8320 -29.7577 -29.6218 -29.5655 -29.3641 -29.3081 -16.3815 -16.3353 -16.1476 -16.0872 -16.0667 -15.9447 -15.9321 -15.8385 -15.7784 -15.6763 -15.6487 -15.6174 -15.6061 -15.5228 -13.5372 -13.3731 -13.1316 -12.8813 -12.7561 -12.6735 -12.3936 -12.2003 -12.1527 -12.0206 -11.8187 -11.7132 -11.5298 -11.1939 -10.2048 -10.1889 -10.1626 -10.0911 -10.0778 -10.0509 -9.9465 -9.9409 -9.9079 -9.8669 -9.8054 -9.7889 -9.7789 -9.6881 2.6036 3.4996 4.0332 4.1818 4.5514 4.6761 5.0631 5.6099 6.3600 6.4311 6.5248 6.6157 7.2070 7.6558 8.3910 8.5600 8.5933 8.7971 9.0331 9.1363 9.2934 9.3749 9.5953 9.7979 9.8745 10.1137 10.2306 10.4575 21.9074 22.1687 22.3932 22.6338 22.9152 23.1416 23.3465 23.5004 23.7393 24.0509 24.2531 24.2993 24.4932 25.0104 25.0682 25.2276 25.5473 25.5922 25.7247 26.1335 26.2835 26.5014 26.7165 27.0557 27.1412 27.2017 27.3835 27.8821 28.1158 28.2490 28.4462 28.6902 28.8792 29.0260 29.4328 29.7086 30.0688 30.2338 30.3360 30.6840 30.9651 31.0863 31.1683 31.4892 31.7984 31.9683 32.1268 32.5809 32.8106 32.8720 32.9230 33.1306 33.2667 33.4113 33.6725 33.9278 34.2426 34.6202 35.2178 35.7298 36.6521 37.1237 37.8708 38.0988 38.5547 38.8852 39.0566 39.6435 40.4369 40.9421 46.7488 46.9428 47.8294 48.0760 48.0795 48.1509 48.2245 48.2607 48.3176 48.3792 48.3874 48.4273 48.4679 48.4919 48.5158 48.5532 48.5987 48.6113 48.6487 48.6872 48.7396 48.8002 48.8450 48.8601 48.8939 48.9171 48.9633 48.9802 49.0050 49.0896 49.0998 49.2889 49.3424 49.4383 49.6485 49.9765 50.5606 50.7105 50.8985 51.2385 51.5664 52.0145 52.6741 53.0781 53.4102 53.6318 53.7164 53.9885 54.0929 54.3351 54.6030 54.8085 55.3763 55.4471 55.8892 56.1977 67.9684 68.1051 68.5740 68.9575 69.2650 69.4529 69.5723 69.7752 69.9381 70.1232 70.3367 71.0607 71.9789 72.9014 73.5151 73.8700 74.0341 74.3782 74.5151 74.6852 74.9665 75.1035 75.3452 75.5463 75.8798 76.2793 76.5775 76.7173 686.9291 687.3363 690.6435 691.0745 692.2562 692.6264 693.7444 693.8579 695.2717 695.7993 695.9981 696.6148 696.7305 697.4273 -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 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.947137 0.467888 0.454380 -0.940075 0.468160 -0.941047 0.456444 0.457745 0.451981 -0.895178 0.466054 -0.946001 0.454137 -0.904057 0.472914 0.467707 -0.951021 0.455070 0.452416 -0.931833 0.450480 0.450667 -0.896850 0.472067 0.469144 -0.939004 0.452662 0.454320 -0.902956 0.465871 0.465959 -0.918240 0.463122 0.457569 -0.900549 0.478194 0.469715 -0.912128 0.454584 0.467312 0.461069 0.468444 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9471 0.5321 0.5456 8.9401 0.5318 8.9410 0.5436 0.5423 0.5480 8.8952 0.5339 8.9460 0.5459 8.9041 0.5271 0.5323 8.9510 0.5449 0.5476 8.9318 0.5495 0.5493 8.8968 0.5279 0.5309 8.9390 0.5473 0.5457 8.9030 0.5341 0.5340 8.9182 0.5369 0.5424 8.9005 0.5218 0.5303 8.9121 0.5454 0.5327 0.5389 0.5316 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9471 0.4679 0.4544 -0.9401 0.4682 -0.9410 0.4564 0.4577 0.4520 -0.8952 0.4661 -0.9460 0.4541 -0.9041 0.4729 0.4677 -0.9510 0.4551 0.4524 -0.9318 0.4505 0.4507 -0.8968 0.4721 0.4691 -0.9390 0.4527 0.4543 -0.9030 0.4659 0.4660 -0.9182 0.4631 0.4576 -0.9005 0.4782 0.4697 -0.9121 0.4546 0.4673 0.4611 0.4684 1.6394 0.7657 0.8162 1.6472 0.8067 1.6047 0.8140 0.8188 0.8181 1.6903 0.8080 1.6049 0.8182 1.6820 0.8035 0.7660 1.5954 0.8199 0.8181 1.6112 0.8197 0.8154 1.6825 0.7967 0.7656 1.6046 0.8174 0.8146 1.6770 0.7681 0.8096 1.6268 0.8132 0.7747 1.6865 0.7914 0.7653 1.6341 0.7911 0.8040 0.8115 0.8112 1.6394 0.7657 0.8162 1.6472 0.8067 1.6047 0.8140 0.8188 0.8181 1.6903 0.8080 1.6049 0.8182 1.6820 0.8035 0.7660 1.5954 0.8199 0.8181 1.6112 0.8197 0.8154 1.6825 0.7967 0.7656 1.6046 0.8174 0.8146 1.6770 0.7681 0.8096 1.6268 0.8132 0.7747 1.6865 0.7914 0.7653 1.6341 0.7911 0.8040 0.8115 0.8112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1673 0.1331 0.6502 0.6324 0.7653 0.6925 0.1225 0.6347 0.6580 0.1433 0.1504 0.6904 0.6924 0.1770 0.1236 0.1589 0.1258 0.6367 0.1252 0.1252 0.1665 0.6696 0.1607 0.6069 0.7638 0.1478 0.1934 0.6598 0.6931 0.6977 0.7127 0.1217 0.1025 0.6574 0.7632 0.6931 0.6985 0.1677 0.1166 0.7659 0.6288 0.6447 0.7753 0.1753 0.6353 0.7622 0.1370 0.7569 0.6739 0 4 0 23 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 21 22 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018769660 -1067.935666394463 -0.54219 -0.15964 -0.70183 -1.06278 -0.08334 -1.14612 0.91503 -0.11224 0.80279 1.56545 3.97905