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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.3043,2.9797,.1501;-1.4981,3.3491,.3039;-.0492,3.7117,1.8601;3.5248,-.7862,-.2068;4.4534,-.9209,-.4044;2.4893,.9358,-1.8717;2.4765,1.771,-1.3783;3.175,-.1532,-.9005;1.5534,.6452,-1.8785;-2.3807,2.97,.0592;-2.9903,3.7095,.0306;-.0952,3.9667,.9359;.7549,3.6599,.549;-2.4179,.8989,-1.8708;-2.4504,1.7041,-1.3277;-2.9321,.24,-1.3729;-2.0006,-3.1303,-.1679;-1.4182,-3.0934,-.9466;-1.3819,-3.1311,.5825;-2.4856,.7506,1.8199;-2.572,1.583,1.3268;-2.9668,.0993,1.2788;-3.5179,-1.0106,-.0965;-4.4223,-1.328,-.1138;-2.9377,-1.8251,-.1247;2.0078,-3.1259,-.1322;2.5785,-2.3338,-.162;1.465,-3.0899,-.9382;-.0081,-.0631,-1.426;-.88,.344,-1.6845;.0023,-.0502,-.44;.1472,-2.7843,1.6377;.3354,-3.239,2.4603;.9119,-2.9696,1.0137;-.0161,-.078,1.3091;.0063,-1.0264,1.5518;-.9063,.2647,1.5874;.0199,-2.6049,-2.0542;.0094,-1.623,-1.8837;.0122,-2.7228,-3.0055;2.4441,.9743,1.7673;2.962,.3094,1.2836;2.4053,2.2316,.8172;1.5262,.6259,1.7418;3.03,3.5875,.3059; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1467.8498130858 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.900e-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 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.3043,2.9797,.1501;-1.4981,3.3491,.3039;-.0492,3.7117,1.8601;3.5248,-.7862,-.2068;4.4534,-.9209,-.4044;2.4893,.9358,-1.8717;2.4765,1.771,-1.3783;3.175,-.1532,-.9005;1.5534,.6452,-1.8785;-2.3807,2.97,.0592;-2.9903,3.7095,.0306;-.0952,3.9667,.9359;.7549,3.6599,.549;-2.4179,.8989,-1.8708;-2.4504,1.7041,-1.3277;-2.9321,.24,-1.3729;-2.0006,-3.1303,-.1679;-1.4182,-3.0934,-.9466;-1.3819,-3.1311,.5825;-2.4856,.7506,1.8199;-2.572,1.583,1.3268;-2.9668,.0993,1.2788;-3.5179,-1.0106,-.0965;-4.4223,-1.328,-.1138;-2.9377,-1.8251,-.1247;2.0078,-3.1259,-.1322;2.5785,-2.3338,-.162;1.465,-3.0899,-.9382;-.0081,-.0631,-1.426;-.88,.344,-1.6845;.0023,-.0502,-.44;.1472,-2.7843,1.6377;.3354,-3.239,2.4603;.9119,-2.9696,1.0137;-.0161,-.078,1.3091;.0063,-1.0264,1.5518;-.9063,.2647,1.5874;.0199,-2.6049,-2.0542;.0094,-1.623,-1.8837;.0122,-2.7228,-3.0055;2.4441,.9743,1.7673;2.962,.3094,1.2836;2.4053,2.2316,.8172;1.5262,.6259,1.7418;3.03,3.5875,.3059; -1144.28822360 1467.84981309 -2612.13803668 -4506.86615477 1894.72811809 -2281.54789587 1137.25967228 2.00618025 74.999678545416 74.999678545416 149.999357090831 -75.168583174191 -6.718304125960 -81.886887300151 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4971 -530.4936 -530.3748 -530.3684 -530.3504 -530.3260 -530.2881 -529.9617 -529.9403 -529.8496 -529.8293 -529.7704 -529.7386 -529.6763 -529.6694 -30.7603 -30.6114 -30.5458 -30.3616 -30.3602 -30.3080 -30.1725 -30.0172 -29.9114 -29.7316 -29.7166 -29.5257 -29.4806 -29.3765 -29.2478 -16.5301 -16.5065 -16.4642 -16.3921 -16.3287 -16.2590 -16.2041 -15.9722 -15.8811 -15.7473 -15.7280 -15.6949 -15.6564 -15.5618 -15.5408 -13.6638 -13.4663 -13.3757 -13.2298 -12.9945 -12.7360 -12.3279 -12.1302 -12.0679 -11.9928 -11.9191 -11.5562 -11.4766 -11.3480 -10.8530 -10.3453 -10.3036 -10.2459 -10.2318 -10.1546 -10.1356 -10.1196 -9.9540 -9.8324 -9.7333 -9.7107 -9.6646 -9.6344 -9.5182 -9.4421 2.3445 3.1111 3.2509 3.8258 3.8689 3.9196 4.4355 5.0439 5.7447 5.9814 6.0894 6.3770 6.5713 6.9370 7.5950 7.9173 8.2979 8.4849 8.8215 9.0989 9.2145 9.3559 9.4767 9.6808 9.8268 9.9309 10.1127 10.2468 10.4194 10.4343 21.3602 21.6910 22.3386 22.4060 22.7307 22.8449 23.2517 23.4128 23.6601 23.8238 23.9599 24.1048 24.3773 24.5472 24.7540 24.8288 24.9400 25.0399 25.3237 25.5953 25.6816 25.8865 26.0885 26.4635 26.8123 26.8812 27.1882 27.2986 27.6173 27.8035 27.9643 28.0196 28.5206 28.6613 28.9769 29.1359 29.4848 29.6733 29.7584 29.8391 29.9381 30.4351 30.6668 30.9932 31.1513 31.3549 31.5688 31.7187 31.8131 32.0829 32.4052 32.5081 32.6682 32.8408 33.0345 33.2804 33.4282 33.7232 33.8327 34.0145 34.3688 34.6171 35.5104 35.6392 36.0779 36.3860 36.7890 37.1771 37.7307 37.8954 38.2271 39.2772 39.4314 39.8408 40.0457 46.4500 47.2777 47.5008 47.7149 47.9441 48.1703 48.1925 48.2406 48.2985 48.3226 48.3669 48.3887 48.3936 48.4504 48.5175 48.5279 48.5689 48.5788 48.6294 48.6610 48.7243 48.7647 48.7753 48.8319 48.8616 48.8933 48.9001 48.9467 49.0783 49.0820 49.1275 49.1489 49.2388 49.3249 49.3776 49.4476 49.4752 49.8526 50.3362 50.5951 50.9877 51.0584 51.7617 52.3893 52.6000 53.0934 53.1867 53.4820 53.6681 53.7883 53.8576 54.1655 54.2521 54.3472 54.4368 54.5202 54.7031 55.0970 55.6706 55.9230 67.8445 68.1890 68.5615 68.6449 69.0307 69.2055 69.3959 69.5227 69.9081 69.9682 70.1313 70.3630 70.4485 71.7422 73.3569 74.2223 74.3576 74.5321 74.5750 74.6775 74.9352 75.1951 75.9447 76.1276 76.2176 76.5647 76.8519 77.0202 77.1810 77.2602 687.0499 688.5449 689.1391 689.8828 691.1748 692.5868 693.8044 694.2288 695.2059 695.3420 696.0536 696.4408 696.5856 696.9023 697.8776 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 42 43 44 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 O H H H H -0.886777 0.472886 0.423301 -0.886659 0.426973 -0.899241 0.440793 0.461033 0.459902 -0.883259 0.429149 -0.875034 0.466642 -0.895377 0.446697 0.442603 -0.900643 0.448825 0.450076 -0.897079 0.438612 0.444760 -0.889968 0.427353 0.470643 -0.903519 0.452184 0.447026 -0.943455 0.467455 0.453965 -0.889362 0.431199 0.468913 -0.938390 0.459929 0.462030 -0.887081 0.467769 0.428411 -0.904350 0.442813 0.461468 0.460152 0.426633 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 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 O H H H H 8.8868 0.5271 0.5767 8.8867 0.5730 8.8992 0.5592 0.5390 0.5401 8.8833 0.5709 8.8750 0.5334 8.8954 0.5533 0.5574 8.9006 0.5512 0.5499 8.8971 0.5614 0.5552 8.8900 0.5726 0.5294 8.9035 0.5478 0.5530 8.9435 0.5325 0.5460 8.8894 0.5688 0.5311 8.9384 0.5401 0.5380 8.8871 0.5322 0.5716 8.9044 0.5572 0.5385 0.5398 0.5734 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 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8868 0.4729 0.4233 -0.8867 0.4270 -0.8992 0.4408 0.4610 0.4599 -0.8833 0.4291 -0.8750 0.4666 -0.8954 0.4467 0.4426 -0.9006 0.4488 0.4501 -0.8971 0.4386 0.4448 -0.8900 0.4274 0.4706 -0.9035 0.4522 0.4470 -0.9435 0.4675 0.4540 -0.8894 0.4312 0.4689 -0.9384 0.4599 0.4620 -0.8871 0.4678 0.4284 -0.9044 0.4428 0.4615 0.4602 0.4266 1.6731 0.8008 0.8018 1.6707 0.7988 1.6598 0.8214 0.8159 0.8076 1.6783 0.7971 1.6630 0.8065 1.6591 0.8175 0.8227 1.6550 0.8175 0.8152 1.6542 0.8257 0.8218 1.6702 0.7985 0.8060 1.6501 0.8173 0.8175 1.6446 0.8123 0.8210 1.6748 0.7965 0.8052 1.6492 0.8097 0.8187 1.6724 0.8048 0.7991 1.6548 0.8212 0.8137 0.8100 0.7993 1.6731 0.8008 0.8018 1.6707 0.7988 1.6598 0.8214 0.8159 0.8076 1.6783 0.7971 1.6630 0.8065 1.6591 0.8175 0.8227 1.6550 0.8175 0.8152 1.6542 0.8257 0.8218 1.6702 0.7985 0.8060 1.6501 0.8173 0.8175 1.6446 0.8123 0.8210 1.6748 0.7965 0.8052 1.6492 0.8097 0.8187 1.6724 0.8048 0.7991 1.6548 0.8212 0.8137 0.8100 0.7993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1467 0.5880 0.7964 0.6284 0.1701 0.7997 0.7962 0.6006 0.1279 0.1067 0.7210 0.2104 0.6790 0.1295 0.7950 0.1060 0.1116 0.6594 0.7096 0.7075 0.1961 0.1125 0.7030 0.7056 0.1987 0.1148 0.1098 0.7128 0.7024 0.1936 0.1178 0.7961 0.6045 0.6878 0.7060 0.2085 0.1109 0.6147 0.6499 0.1834 0.1619 0.7924 0.5940 0.1396 0.6648 0.6224 0.1390 0.6141 0.7954 0.7143 0.2183 0.6715 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 8 28 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 42 40 43 -0.020691012 -1144.160685421628 0.18457 -0.01882 0.16575 0.45253 0.03866 0.49119 0.35418 -0.05411 0.30007 0.59898 1.52250 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.3061,2.9824,.1503;-1.4983,3.3523,.3028;-.0481,3.7226,1.8614;3.5244,-.7854,-.2063;4.4534,-.9197,-.4021;2.4889,.936,-1.8714;2.476,1.7704,-1.3766;3.176,-.1509,-.8994;1.5532,.6451,-1.8786;-2.3806,2.971,.0609;-2.9911,3.7095,.0307;-.0956,3.9648,.9342;.7532,3.6533,.5491;-2.4174,.8988,-1.8705;-2.4492,1.7043,-1.3279;-2.9324,.2406,-1.3727;-2.0014,-3.1304,-.1693;-1.4188,-3.0921,-.9477;-1.3829,-3.133,.5813;-2.485,.7502,1.8193;-2.5725,1.5831,1.3275;-2.9685,.0999,1.279;-3.5185,-1.0111,-.0964;-4.4233,-1.3276,-.1138;-2.9392,-1.8263,-.123;2.0086,-3.1269,-.132;2.5793,-2.3348,-.1614;1.4672,-3.0914,-.939;-.0082,-.0644,-1.4263;-.88,.3437,-1.6842;.0028,-.0518,-.4404;.1472,-2.7851,1.6364;.3349,-3.2392,2.4595;.9132,-2.9691,1.0136;-.0162,-.0787,1.3086;.0104,-1.0267,1.5527;-.9066,.2613,1.5891;.023,-2.606,-2.0553;-.0002,-1.6244,-1.8843;.0131,-2.7238,-3.0065;2.4431,.9751,1.7672;2.9614,.3096,1.2847;2.4086,2.2314,.8138;1.5254,.6259,1.7419;3.0325,3.5893,.3063; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1467.7488178416 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.899e-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 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.3061,2.9824,.1503;-1.4983,3.3523,.3028;-.0481,3.7226,1.8614;3.5244,-.7854,-.2063;4.4534,-.9197,-.4021;2.4889,.936,-1.8714;2.476,1.7704,-1.3766;3.176,-.1509,-.8994;1.5532,.6451,-1.8786;-2.3806,2.971,.0609;-2.9911,3.7095,.0307;-.0956,3.9648,.9342;.7532,3.6533,.5491;-2.4174,.8988,-1.8705;-2.4492,1.7043,-1.3279;-2.9324,.2406,-1.3727;-2.0014,-3.1304,-.1693;-1.4188,-3.0921,-.9477;-1.3829,-3.133,.5813;-2.485,.7502,1.8193;-2.5725,1.5831,1.3275;-2.9685,.0999,1.279;-3.5185,-1.0111,-.0964;-4.4233,-1.3276,-.1138;-2.9392,-1.8263,-.123;2.0086,-3.1269,-.132;2.5793,-2.3348,-.1614;1.4672,-3.0914,-.939;-.0082,-.0644,-1.4263;-.88,.3437,-1.6842;.0028,-.0518,-.4404;.1472,-2.7851,1.6364;.3349,-3.2392,2.4595;.9132,-2.9691,1.0136;-.0162,-.0787,1.3086;.0104,-1.0267,1.5527;-.9066,.2613,1.5891;.023,-2.606,-2.0553;-.0002,-1.6244,-1.8843;.0131,-2.7238,-3.0065;2.4431,.9751,1.7672;2.9614,.3096,1.2847;2.4086,2.2314,.8138;1.5254,.6259,1.7419;3.0325,3.5893,.3063; -1144.28817522 1467.74881784 -2612.03699306 -4506.67859629 1894.64160323 -2281.54977236 1137.26159714 2.00617851 74.999681396207 74.999681396207 149.999362792414 -75.168866269178 -6.718297387561 -81.887163656740 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4971 -530.4845 -530.3709 -530.3638 -530.3467 -530.3192 -530.2856 -529.9562 -529.9341 -529.8466 -529.8335 -529.7667 -529.7387 -529.6722 -529.6716 -30.7582 -30.6077 -30.5424 -30.3582 -30.3566 -30.3045 -30.1692 -30.0138 -29.9090 -29.7315 -29.7146 -29.5254 -29.4780 -29.3738 -29.2445 -16.5274 -16.5025 -16.4631 -16.3872 -16.3249 -16.2570 -16.2100 -15.9690 -15.8770 -15.7448 -15.7276 -15.6927 -15.6542 -15.5602 -15.5389 -13.6611 -13.4603 -13.3713 -13.2258 -12.9921 -12.7330 -12.3234 -12.1251 -12.0629 -11.9905 -11.9162 -11.5524 -11.4746 -11.3459 -10.8504 -10.3416 -10.3043 -10.2424 -10.2257 -10.1487 -10.1331 -10.1139 -9.9505 -9.8306 -9.7346 -9.7096 -9.6623 -9.6340 -9.5148 -9.4406 2.3499 3.1157 3.2526 3.8280 3.8706 3.9228 4.4404 5.0458 5.7447 5.9813 6.0897 6.3779 6.5713 6.9376 7.6054 7.9184 8.2991 8.4875 8.8209 9.0981 9.2120 9.3610 9.4798 9.6889 9.8329 9.9346 10.1163 10.2523 10.4226 10.4388 21.3621 21.7052 22.3427 22.4119 22.7350 22.8530 23.2658 23.4205 23.6601 23.8259 23.9672 24.1121 24.3787 24.5481 24.7569 24.8275 24.9402 25.0391 25.3243 25.5944 25.6825 25.8904 26.0887 26.4678 26.8113 26.8804 27.1911 27.3034 27.6186 27.8038 27.9672 28.0111 28.5157 28.6573 28.9747 29.1361 29.4833 29.6713 29.7666 29.8485 29.9376 30.4366 30.6626 30.9890 31.1581 31.3561 31.5796 31.7296 31.8142 32.0932 32.4034 32.5106 32.6718 32.8361 33.0316 33.2849 33.4407 33.7250 33.8407 34.0139 34.3694 34.6083 35.5007 35.6396 36.0800 36.3884 36.7952 37.1799 37.7331 37.8880 38.2309 39.2826 39.4257 39.8349 40.0386 46.4535 47.2796 47.5036 47.7187 47.9525 48.1760 48.1959 48.2429 48.3039 48.3268 48.3715 48.3937 48.3987 48.4525 48.5210 48.5331 48.5705 48.5819 48.6284 48.6613 48.7266 48.7688 48.7789 48.8341 48.8642 48.8973 48.9012 48.9489 49.0824 49.0861 49.1307 49.1498 49.2448 49.3301 49.3775 49.4485 49.4764 49.8529 50.3388 50.5959 50.9879 51.0636 51.7600 52.3988 52.5999 53.0976 53.1983 53.4928 53.6719 53.7881 53.8640 54.1654 54.2525 54.3543 54.4379 54.5196 54.7058 55.0894 55.6658 55.9238 67.8740 68.1817 68.5585 68.6535 69.0202 69.2053 69.4056 69.5276 69.9131 69.9731 70.1389 70.3697 70.4560 71.7502 73.3680 74.2154 74.3450 74.5241 74.5699 74.6845 74.9392 75.1966 75.9879 76.1457 76.2005 76.5630 76.8638 77.0152 77.1918 77.2710 687.0535 688.5449 689.1409 689.8835 691.1788 692.5898 693.8035 694.2374 695.2110 695.3399 696.0506 696.4409 696.5882 696.8985 697.8831 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 42 43 44 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 O H H H H -0.886809 0.473192 0.423512 -0.886700 0.426864 -0.899104 0.440599 0.461027 0.460013 -0.883318 0.428873 -0.875485 0.466917 -0.895329 0.446661 0.442636 -0.900497 0.448576 0.450212 -0.897227 0.438801 0.444700 -0.889918 0.427225 0.470637 -0.903578 0.452217 0.447337 -0.943313 0.467367 0.454044 -0.889322 0.431054 0.468917 -0.938381 0.459730 0.462322 -0.887033 0.467657 0.428315 -0.904330 0.442621 0.461462 0.460095 0.426763 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 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 O H H H H 8.8868 0.5268 0.5765 8.8867 0.5731 8.8991 0.5594 0.5390 0.5400 8.8833 0.5711 8.8755 0.5331 8.8953 0.5533 0.5574 8.9005 0.5514 0.5498 8.8972 0.5612 0.5553 8.8899 0.5728 0.5294 8.9036 0.5478 0.5527 8.9433 0.5326 0.5460 8.8893 0.5689 0.5311 8.9384 0.5403 0.5377 8.8870 0.5323 0.5717 8.9043 0.5574 0.5385 0.5399 0.5732 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 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8868 0.4732 0.4235 -0.8867 0.4269 -0.8991 0.4406 0.4610 0.4600 -0.8833 0.4289 -0.8755 0.4669 -0.8953 0.4467 0.4426 -0.9005 0.4486 0.4502 -0.8972 0.4388 0.4447 -0.8899 0.4272 0.4706 -0.9036 0.4522 0.4473 -0.9433 0.4674 0.4540 -0.8893 0.4311 0.4689 -0.9384 0.4597 0.4623 -0.8870 0.4677 0.4283 -0.9043 0.4426 0.4615 0.4601 0.4268 1.6730 0.8004 0.8017 1.6705 0.7989 1.6599 0.8216 0.8159 0.8075 1.6781 0.7973 1.6624 0.8062 1.6591 0.8176 0.8227 1.6550 0.8178 0.8151 1.6540 0.8256 0.8218 1.6701 0.7986 0.8060 1.6502 0.8172 0.8172 1.6449 0.8123 0.8209 1.6748 0.7966 0.8052 1.6492 0.8099 0.8183 1.6723 0.8050 0.7991 1.6548 0.8213 0.8137 0.8101 0.7993 1.6730 0.8004 0.8017 1.6705 0.7989 1.6599 0.8216 0.8159 0.8075 1.6781 0.7973 1.6624 0.8062 1.6591 0.8176 0.8227 1.6550 0.8178 0.8151 1.6540 0.8256 0.8218 1.6701 0.7986 0.8060 1.6502 0.8172 0.8172 1.6449 0.8123 0.8209 1.6748 0.7966 0.8052 1.6492 0.8099 0.8183 1.6723 0.8050 0.7991 1.6548 0.8213 0.8137 0.8101 0.7993 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1466 0.5881 0.7963 0.6283 0.1699 0.7996 0.7963 0.6005 0.1277 0.1067 0.7210 0.2105 0.6790 0.1295 0.7952 0.1060 0.1115 0.6592 0.7096 0.7076 0.1961 0.1125 0.7032 0.7056 0.1986 0.1148 0.1097 0.7127 0.7025 0.1933 0.1177 0.7962 0.6046 0.6880 0.7059 0.2086 0.1107 0.6148 0.6500 0.1836 0.1618 0.7925 0.5939 0.1397 0.6649 0.6224 0.1392 0.6140 0.7954 0.7144 0.2182 0.6715 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 8 28 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 42 40 43 -0.020684481 -1144.160685078300 0.17693 -0.01727 0.15966 0.45850 0.03888 0.49738 0.36339 -0.05536 0.30803 0.60643 1.54143 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.3073,2.9824,.1498;-1.4981,3.3513,.3037;-.0473,3.7312,1.8614;3.5247,-.7846,-.2052;4.4537,-.9183,-.4014;2.4886,.9358,-1.8707;2.4753,1.7703,-1.3764;3.1748,-.1519,-.8994;1.553,.6444,-1.8784;-2.381,2.9714,.0616;-2.9906,3.7107,.0313;-.0958,3.9642,.9319;.7542,3.6535,.5491;-2.4179,.8988,-1.8703;-2.4489,1.7043,-1.3279;-2.9329,.2408,-1.3723;-2.0025,-3.1303,-.1692;-1.4202,-3.0934,-.9479;-1.3837,-3.133,.581;-2.4846,.7495,1.8197;-2.5715,1.5828,1.3284;-2.9685,.0998,1.2791;-3.5197,-1.0113,-.0958;-4.4244,-1.3281,-.1138;-2.94,-1.8262,-.1244;2.009,-3.1274,-.1326;2.5794,-2.3351,-.1613;1.4676,-3.0912,-.9394;-.0093,-.065,-1.4262;-.8814,.3423,-1.6844;.0016,-.0524,-.4403;.148,-2.7857,1.6359;.3357,-3.2399,2.4589;.9129,-2.9713,1.0121;-.0157,-.0794,1.3089;.0098,-1.0276,1.5524;-.906,.2617,1.5887;.0208,-2.6065,-2.0559;.0087,-1.6249,-1.8848;.013,-2.7242,-3.0072;2.4431,.9752,1.7675;2.9611,.3097,1.2848;2.4068,2.2336,.816;1.5253,.6264,1.7418;3.0336,3.5893,.3059; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1467.6471736788 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.900e-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 0.014 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.3073,2.9824,.1498;-1.4981,3.3513,.3037;-.0473,3.7312,1.8614;3.5247,-.7846,-.2052;4.4537,-.9183,-.4014;2.4886,.9358,-1.8707;2.4753,1.7703,-1.3764;3.1748,-.1519,-.8994;1.553,.6444,-1.8784;-2.381,2.9714,.0616;-2.9906,3.7107,.0313;-.0958,3.9642,.9319;.7542,3.6535,.5491;-2.4179,.8988,-1.8703;-2.4489,1.7043,-1.3279;-2.9329,.2408,-1.3723;-2.0025,-3.1303,-.1692;-1.4202,-3.0934,-.9479;-1.3837,-3.133,.581;-2.4846,.7495,1.8197;-2.5715,1.5828,1.3284;-2.9685,.0998,1.2791;-3.5197,-1.0113,-.0958;-4.4244,-1.3281,-.1138;-2.94,-1.8262,-.1244;2.009,-3.1274,-.1326;2.5794,-2.3351,-.1613;1.4676,-3.0912,-.9394;-.0093,-.065,-1.4262;-.8814,.3423,-1.6844;.0016,-.0524,-.4403;.148,-2.7857,1.6359;.3357,-3.2399,2.4589;.9129,-2.9713,1.0121;-.0157,-.0794,1.3089;.0098,-1.0276,1.5524;-.906,.2617,1.5887;.0208,-2.6065,-2.0559;.0087,-1.6249,-1.8848;.013,-2.7242,-3.0072;2.4431,.9752,1.7675;2.9611,.3097,1.2848;2.4068,2.2336,.816;1.5253,.6264,1.7418;3.0336,3.5893,.3059; -1144.28815616 1467.64717368 -2611.93532983 -4506.48201999 1894.54669015 -2281.54932795 1137.26117179 2.00617887 74.999681752552 74.999681752552 149.999363505103 -75.168913518134 -6.718271803959 -81.887185322094 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4975 -530.4809 -530.3691 -530.3638 -530.3477 -530.3192 -530.2821 -529.9536 -529.9304 -529.8410 -529.8300 -529.7726 -529.7385 -529.6700 -529.6683 -30.7585 -30.6067 -30.5404 -30.3568 -30.3550 -30.3023 -30.1677 -30.0130 -29.9069 -29.7318 -29.7118 -29.5234 -29.4802 -29.3712 -29.2417 -16.5294 -16.5023 -16.4640 -16.3872 -16.3251 -16.2537 -16.2151 -15.9666 -15.8755 -15.7433 -15.7254 -15.6910 -15.6528 -15.5601 -15.5367 -13.6595 -13.4599 -13.3694 -13.2245 -12.9910 -12.7314 -12.3226 -12.1223 -12.0624 -11.9877 -11.9133 -11.5498 -11.4721 -11.3446 -10.8479 -10.3392 -10.3055 -10.2413 -10.2264 -10.1516 -10.1306 -10.1155 -9.9464 -9.8261 -9.7327 -9.7045 -9.6647 -9.6335 -9.5125 -9.4389 2.3516 3.1149 3.2544 3.8284 3.8725 3.9238 4.4394 5.0461 5.7452 5.9837 6.0887 6.3727 6.5741 6.9418 7.6072 7.9208 8.2992 8.4897 8.8174 9.0999 9.2170 9.3600 9.4795 9.6904 9.8384 9.9368 10.1175 10.2549 10.4231 10.4417 21.3673 21.7124 22.3444 22.4136 22.7363 22.8561 23.2608 23.4175 23.6613 23.8290 23.9673 24.1127 24.3777 24.5477 24.7583 24.8291 24.9426 25.0397 25.3259 25.5977 25.6823 25.8890 26.0936 26.4678 26.8117 26.8827 27.1902 27.3024 27.6171 27.8062 27.9682 28.0160 28.5141 28.6554 28.9728 29.1426 29.4824 29.6700 29.7631 29.8410 29.9389 30.4379 30.6649 30.9926 31.1548 31.3554 31.5833 31.7260 31.8103 32.0897 32.4075 32.5152 32.6734 32.8448 33.0348 33.2842 33.4347 33.7250 33.8386 34.0153 34.3706 34.6184 35.4971 35.6406 36.0772 36.3844 36.7958 37.1765 37.7293 37.8960 38.2312 39.2723 39.4280 39.8385 40.0415 46.4543 47.2796 47.5005 47.7182 47.9535 48.1754 48.1951 48.2450 48.3043 48.3296 48.3735 48.3944 48.3998 48.4571 48.5210 48.5381 48.5750 48.5856 48.6272 48.6627 48.7283 48.7701 48.7793 48.8353 48.8652 48.8980 48.9032 48.9508 49.0816 49.0854 49.1322 49.1521 49.2456 49.3280 49.3797 49.4488 49.4780 49.8546 50.3430 50.5970 50.9894 51.0645 51.7642 52.4012 52.6036 53.0974 53.2034 53.4946 53.6720 53.7918 53.8663 54.1684 54.2570 54.3564 54.4436 54.5217 54.7050 55.1029 55.6706 55.9237 67.8881 68.1801 68.5585 68.6513 69.0182 69.2105 69.4024 69.5249 69.9135 69.9754 70.1344 70.3692 70.4544 71.7528 73.3681 74.2160 74.3468 74.5326 74.5694 74.6964 74.9265 75.2046 76.0140 76.1437 76.2240 76.5716 76.8517 77.0033 77.1946 77.2747 687.0559 688.5463 689.1452 689.8867 691.1766 692.5927 693.8015 694.2338 695.2142 695.3386 696.0518 696.4374 696.5867 696.9005 697.8842 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 42 43 44 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 O H H H H -0.886724 0.473332 0.423557 -0.886696 0.426882 -0.899190 0.440799 0.461026 0.459890 -0.883438 0.428834 -0.875614 0.466918 -0.895224 0.446638 0.442640 -0.900478 0.448775 0.450119 -0.897189 0.438786 0.444741 -0.889955 0.427209 0.470701 -0.903301 0.452153 0.447064 -0.943521 0.467445 0.453994 -0.889360 0.431050 0.468939 -0.938374 0.459805 0.462303 -0.887099 0.467724 0.428300 -0.904524 0.442685 0.461516 0.460108 0.426756 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 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 O H H H H 8.8867 0.5267 0.5764 8.8867 0.5731 8.8992 0.5592 0.5390 0.5401 8.8834 0.5712 8.8756 0.5331 8.8952 0.5534 0.5574 8.9005 0.5512 0.5499 8.8972 0.5612 0.5553 8.8900 0.5728 0.5293 8.9033 0.5478 0.5529 8.9435 0.5326 0.5460 8.8894 0.5690 0.5311 8.9384 0.5402 0.5377 8.8871 0.5323 0.5717 8.9045 0.5573 0.5385 0.5399 0.5732 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 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8867 0.4733 0.4236 -0.8867 0.4269 -0.8992 0.4408 0.4610 0.4599 -0.8834 0.4288 -0.8756 0.4669 -0.8952 0.4466 0.4426 -0.9005 0.4488 0.4501 -0.8972 0.4388 0.4447 -0.8900 0.4272 0.4707 -0.9033 0.4522 0.4471 -0.9435 0.4674 0.4540 -0.8894 0.4310 0.4689 -0.9384 0.4598 0.4623 -0.8871 0.4677 0.4283 -0.9045 0.4427 0.4615 0.4601 0.4268 1.6732 0.8002 0.8016 1.6706 0.7989 1.6598 0.8215 0.8158 0.8076 1.6780 0.7973 1.6621 0.8063 1.6593 0.8176 0.8227 1.6551 0.8176 0.8152 1.6540 0.8256 0.8218 1.6701 0.7986 0.8059 1.6503 0.8173 0.8174 1.6445 0.8123 0.8209 1.6747 0.7966 0.8051 1.6493 0.8098 0.8183 1.6722 0.8049 0.7991 1.6546 0.8213 0.8137 0.8101 0.7993 1.6732 0.8002 0.8016 1.6706 0.7989 1.6598 0.8215 0.8158 0.8076 1.6780 0.7973 1.6621 0.8063 1.6593 0.8176 0.8227 1.6551 0.8176 0.8152 1.6540 0.8256 0.8218 1.6701 0.7986 0.8059 1.6503 0.8173 0.8174 1.6445 0.8123 0.8209 1.6747 0.7966 0.8051 1.6493 0.8098 0.8183 1.6722 0.8049 0.7991 1.6546 0.8213 0.8137 0.8101 0.7993 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1467 0.5882 0.7963 0.6282 0.1698 0.7995 0.7963 0.6005 0.1277 0.1068 0.7209 0.2104 0.6791 0.1295 0.7952 0.1059 0.1115 0.6590 0.7097 0.7076 0.1962 0.1124 0.7032 0.7058 0.1985 0.1146 0.1095 0.7128 0.7025 0.1933 0.1177 0.7962 0.6046 0.6880 0.7061 0.2085 0.1107 0.6146 0.6500 0.1834 0.1619 0.7925 0.5940 0.1397 0.6648 0.6224 0.1392 0.6142 0.7955 0.7143 0.2181 0.6715 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 8 28 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 42 40 43 -0.020680253 -1144.160696313821 0.18557 -0.01844 0.16713 0.46656 0.03821 0.50477 0.36341 -0.05519 0.30822 0.61459 1.56217 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.3064,2.9812,.1504;-1.4975,3.348,.3065;-.0471,3.7355,1.8601;3.5247,-.7847,-.2044;4.4539,-.9174,-.4002;2.4883,.9354,-1.87;2.4757,1.7708,-1.377;3.1748,-.1517,-.8983;1.5525,.6449,-1.8774;-2.3812,2.9712,.0614;-2.9892,3.7118,.0319;-.0954,3.9674,.9304;.756,3.6594,.5483;-2.4178,.8987,-1.8699;-2.4502,1.7041,-1.3273;-2.9329,.2403,-1.3726;-2.003,-3.1306,-.1697;-1.4207,-3.0935,-.9484;-1.3843,-3.1319,.5805;-2.4846,.7488,1.8205;-2.5704,1.582,1.3286;-2.9668,.0987,1.279;-3.5208,-1.0114,-.0962;-4.4253,-1.3285,-.1138;-2.9407,-1.826,-.1246;2.0099,-3.1279,-.1329;2.5797,-2.3353,-.162;1.4679,-3.0922,-.9394;-.0093,-.0658,-1.426;-.8812,.3424,-1.6838;.0018,-.0533,-.4401;.1485,-2.7869,1.6355;.3367,-3.241,2.4585;.9137,-2.9715,1.0118;-.0152,-.0803,1.3094;.0065,-1.029,1.5511;-.9053,.2633,1.5869;.0218,-2.6072,-2.0562;.0062,-1.6256,-1.885;.0131,-2.7248,-3.0075;2.443,.9752,1.7686;2.9607,.3101,1.2848;2.4073,2.2333,.8171;1.5248,.6272,1.7419;3.0329,3.5885,.3045; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1467.5264856632 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.900e-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 0.015 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.3064,2.9812,.1504;-1.4975,3.348,.3065;-.0471,3.7355,1.8601;3.5247,-.7847,-.2044;4.4539,-.9174,-.4002;2.4883,.9354,-1.87;2.4757,1.7708,-1.377;3.1748,-.1517,-.8983;1.5525,.6449,-1.8774;-2.3812,2.9712,.0614;-2.9892,3.7118,.0319;-.0954,3.9674,.9304;.756,3.6594,.5483;-2.4178,.8987,-1.8699;-2.4502,1.7041,-1.3273;-2.9329,.2403,-1.3726;-2.003,-3.1306,-.1697;-1.4207,-3.0935,-.9484;-1.3843,-3.1319,.5805;-2.4846,.7488,1.8205;-2.5704,1.582,1.3286;-2.9668,.0987,1.279;-3.5208,-1.0114,-.0962;-4.4253,-1.3285,-.1138;-2.9407,-1.826,-.1246;2.0099,-3.1279,-.1329;2.5797,-2.3353,-.162;1.4679,-3.0922,-.9394;-.0093,-.0658,-1.426;-.8812,.3424,-1.6838;.0018,-.0533,-.4401;.1485,-2.7869,1.6355;.3367,-3.241,2.4585;.9137,-2.9715,1.0118;-.0152,-.0803,1.3094;.0065,-1.029,1.5511;-.9053,.2633,1.5869;.0218,-2.6072,-2.0562;.0062,-1.6256,-1.885;.0131,-2.7248,-3.0075;2.443,.9752,1.7686;2.9607,.3101,1.2848;2.4073,2.2333,.8171;1.5248,.6272,1.7419;3.0329,3.5885,.3045; -1144.28814477 1467.52648566 -2611.81463044 -4506.23567811 1894.42104768 -2281.54855825 1137.26041348 2.00617953 74.999682760604 74.999682760604 149.999365521207 -75.168768794889 -6.718234196349 -81.887002991237 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4999 -530.4831 -530.3670 -530.3625 -530.3514 -530.3196 -530.2852 -529.9567 -529.9330 -529.8399 -529.8337 -529.7700 -529.7385 -529.6734 -529.6711 -30.7598 -30.6064 -30.5413 -30.3571 -30.3541 -30.3036 -30.1694 -30.0148 -29.9080 -29.7328 -29.7129 -29.5249 -29.4795 -29.3730 -29.2435 -16.5310 -16.5019 -16.4651 -16.3866 -16.3243 -16.2573 -16.2193 -15.9663 -15.8773 -15.7419 -15.7262 -15.6922 -15.6539 -15.5614 -15.5395 -13.6606 -13.4601 -13.3696 -13.2237 -12.9930 -12.7321 -12.3231 -12.1234 -12.0642 -11.9877 -11.9149 -11.5498 -11.4731 -11.3449 -10.8502 -10.3391 -10.3056 -10.2402 -10.2260 -10.1574 -10.1324 -10.1155 -9.9478 -9.8290 -9.7345 -9.7039 -9.6639 -9.6335 -9.5157 -9.4411 2.3500 3.1128 3.2529 3.8283 3.8706 3.9241 4.4377 5.0441 5.7445 5.9827 6.0877 6.3725 6.5729 6.9404 7.6038 7.9177 8.2973 8.4855 8.8176 9.0981 9.2175 9.3603 9.4794 9.6883 9.8353 9.9348 10.1156 10.2513 10.4222 10.4398 21.3660 21.7076 22.3423 22.4138 22.7385 22.8575 23.2610 23.4164 23.6636 23.8274 23.9645 24.1122 24.3768 24.5491 24.7554 24.8293 24.9414 25.0390 25.3244 25.5986 25.6828 25.8888 26.0905 26.4677 26.8097 26.8822 27.1880 27.2986 27.6162 27.8048 27.9653 28.0148 28.5149 28.6546 28.9728 29.1395 29.4841 29.6700 29.7612 29.8389 29.9385 30.4383 30.6626 30.9965 31.1511 31.3542 31.5846 31.7221 31.8088 32.0860 32.4066 32.5087 32.6729 32.8467 33.0318 33.2833 33.4272 33.7211 33.8351 34.0129 34.3722 34.6301 35.4981 35.6339 36.0740 36.3792 36.7910 37.1778 37.7318 37.9003 38.2324 39.2772 39.4325 39.8438 40.0508 46.4526 47.2795 47.5024 47.7175 47.9508 48.1744 48.1955 48.2474 48.3046 48.3297 48.3705 48.3958 48.4000 48.4567 48.5208 48.5348 48.5731 48.5847 48.6247 48.6632 48.7258 48.7692 48.7786 48.8348 48.8642 48.8968 48.9031 48.9500 49.0812 49.0853 49.1310 49.1499 49.2424 49.3274 49.3798 49.4490 49.4757 49.8538 50.3412 50.5957 50.9892 51.0620 51.7622 52.3972 52.6039 53.0990 53.1965 53.4925 53.6713 53.7931 53.8636 54.1714 54.2538 54.3502 54.4451 54.5227 54.7051 55.0971 55.6734 55.9258 67.8850 68.1741 68.5500 68.6495 69.0181 69.2110 69.3975 69.5203 69.9125 69.9742 70.1351 70.3688 70.4544 71.7505 73.3557 74.2131 74.3452 74.5365 74.5691 74.6974 74.9259 75.2121 76.0078 76.1399 76.2194 76.5692 76.8557 77.0143 77.1919 77.2570 687.0526 688.5448 689.1426 689.8854 691.1705 692.5961 693.7999 694.2332 695.2118 695.3392 696.0493 696.4382 696.5877 696.9008 697.8828 -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 42 43 44 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 O H H H H -0.886727 0.473207 0.423525 -0.886653 0.426861 -0.899198 0.440781 0.461053 0.459936 -0.883530 0.428966 -0.875553 0.466927 -0.895258 0.446713 0.442617 -0.900350 0.448675 0.450107 -0.897021 0.438691 0.444719 -0.889952 0.427314 0.470601 -0.903311 0.452187 0.447124 -0.943436 0.467407 0.453876 -0.889444 0.431103 0.468929 -0.938315 0.459887 0.462087 -0.887092 0.467694 0.428305 -0.904522 0.442670 0.461531 0.460211 0.426659 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 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 O H H H H 8.8867 0.5268 0.5765 8.8867 0.5731 8.8992 0.5592 0.5389 0.5401 8.8835 0.5710 8.8756 0.5331 8.8953 0.5533 0.5574 8.9003 0.5513 0.5499 8.8970 0.5613 0.5553 8.8900 0.5727 0.5294 8.9033 0.5478 0.5529 8.9434 0.5326 0.5461 8.8894 0.5689 0.5311 8.9383 0.5401 0.5379 8.8871 0.5323 0.5717 8.9045 0.5573 0.5385 0.5398 0.5733 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 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8867 0.4732 0.4235 -0.8867 0.4269 -0.8992 0.4408 0.4611 0.4599 -0.8835 0.4290 -0.8756 0.4669 -0.8953 0.4467 0.4426 -0.9003 0.4487 0.4501 -0.8970 0.4387 0.4447 -0.8900 0.4273 0.4706 -0.9033 0.4522 0.4471 -0.9434 0.4674 0.4539 -0.8894 0.4311 0.4689 -0.9383 0.4599 0.4621 -0.8871 0.4677 0.4283 -0.9045 0.4427 0.4615 0.4602 0.4267 1.6732 0.8004 0.8016 1.6706 0.7989 1.6598 0.8214 0.8158 0.8076 1.6778 0.7972 1.6622 0.8063 1.6592 0.8175 0.8227 1.6552 0.8177 0.8152 1.6543 0.8257 0.8219 1.6701 0.7986 0.8060 1.6504 0.8173 0.8174 1.6446 0.8123 0.8211 1.6745 0.7965 0.8052 1.6493 0.8098 0.8186 1.6722 0.8049 0.7991 1.6546 0.8214 0.8137 0.8099 0.7993 1.6732 0.8004 0.8016 1.6706 0.7989 1.6598 0.8214 0.8158 0.8076 1.6778 0.7972 1.6622 0.8063 1.6592 0.8175 0.8227 1.6552 0.8177 0.8152 1.6543 0.8257 0.8219 1.6701 0.7986 0.8060 1.6504 0.8173 0.8174 1.6446 0.8123 0.8211 1.6745 0.7965 0.8052 1.6493 0.8098 0.8186 1.6722 0.8049 0.7991 1.6546 0.8214 0.8137 0.8099 0.7993 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1468 0.5881 0.7963 0.6281 0.1700 0.7996 0.7963 0.6005 0.1276 0.1069 0.7210 0.2104 0.6790 0.1295 0.7951 0.1059 0.1114 0.6590 0.7097 0.7076 0.1961 0.1124 0.7033 0.7058 0.1985 0.1146 0.1095 0.7129 0.7025 0.1934 0.1177 0.7962 0.6047 0.6880 0.7061 0.2086 0.1107 0.6147 0.6500 0.1833 0.1620 0.7925 0.5940 0.1396 0.6648 0.6224 0.1390 0.6142 0.7955 0.7143 0.2183 0.6715 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 8 28 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 42 40 43 -0.020677701 -1144.160696733818 0.18504 -0.01851 0.16653 0.47618 0.03623 0.51241 0.36010 -0.05477 0.30534 0.61930 1.57413 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.3064,2.9812,.1504;-1.4975,3.348,.3065;-.0471,3.7355,1.8601;3.5247,-.7847,-.2044;4.4539,-.9174,-.4002;2.4883,.9354,-1.87;2.4757,1.7708,-1.377;3.1748,-.1517,-.8983;1.5525,.6449,-1.8774;-2.3812,2.9712,.0614;-2.9892,3.7118,.0319;-.0954,3.9674,.9304;.756,3.6594,.5483;-2.4178,.8987,-1.8699;-2.4502,1.7041,-1.3273;-2.9329,.2403,-1.3726;-2.003,-3.1306,-.1697;-1.4207,-3.0935,-.9484;-1.3843,-3.1319,.5805;-2.4846,.7488,1.8205;-2.5704,1.582,1.3286;-2.9668,.0987,1.279;-3.5208,-1.0114,-.0962;-4.4253,-1.3285,-.1138;-2.9407,-1.826,-.1246;2.0099,-3.1279,-.1329;2.5797,-2.3353,-.162;1.4679,-3.0922,-.9394;-.0093,-.0658,-1.426;-.8812,.3424,-1.6838;.0018,-.0533,-.4401;.1485,-2.7869,1.6355;.3367,-3.241,2.4585;.9137,-2.9715,1.0118;-.0152,-.0803,1.3094;.0065,-1.029,1.5511;-.9053,.2633,1.5869;.0218,-2.6072,-2.0562;.0062,-1.6256,-1.885;.0131,-2.7248,-3.0075;2.443,.9752,1.7686;2.9607,.3101,1.2848;2.4073,2.2333,.8171;1.5248,.6272,1.7419;3.0329,3.5885,.3045; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1467.5264856632 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.900e-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 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.3064,2.9812,.1504;-1.4975,3.348,.3065;-.0471,3.7355,1.8601;3.5247,-.7847,-.2044;4.4539,-.9174,-.4002;2.4883,.9354,-1.87;2.4757,1.7708,-1.377;3.1748,-.1517,-.8983;1.5525,.6449,-1.8774;-2.3812,2.9712,.0614;-2.9892,3.7118,.0319;-.0954,3.9674,.9304;.756,3.6594,.5483;-2.4178,.8987,-1.8699;-2.4502,1.7041,-1.3273;-2.9329,.2403,-1.3726;-2.003,-3.1306,-.1697;-1.4207,-3.0935,-.9484;-1.3843,-3.1319,.5805;-2.4846,.7488,1.8205;-2.5704,1.582,1.3286;-2.9668,.0987,1.279;-3.5208,-1.0114,-.0962;-4.4253,-1.3285,-.1138;-2.9407,-1.826,-.1246;2.0099,-3.1279,-.1329;2.5797,-2.3353,-.162;1.4679,-3.0922,-.9394;-.0093,-.0658,-1.426;-.8812,.3424,-1.6838;.0018,-.0533,-.4401;.1485,-2.7869,1.6355;.3367,-3.241,2.4585;.9137,-2.9715,1.0118;-.0152,-.0803,1.3094;.0065,-1.029,1.5511;-.9053,.2633,1.5869;.0218,-2.6072,-2.0562;.0062,-1.6256,-1.885;.0131,-2.7248,-3.0075;2.443,.9752,1.7686;2.9607,.3101,1.2848;2.4073,2.2333,.8171;1.5248,.6272,1.7419;3.0329,3.5885,.3045; -1144.28814143 1467.52648566 -2611.81462709 -4506.23565128 1894.42102419 -2281.54835448 1137.26021306 2.00617970 74.999682759214 74.999682759214 149.999365518428 -75.168762922348 -6.718234016734 -81.886996939083 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5001 -530.4828 -530.3674 -530.3622 -530.3510 -530.3194 -530.2859 -529.9571 -529.9335 -529.8387 -529.8338 -529.7697 -529.7388 -529.6728 -529.6712 -30.7597 -30.6064 -30.5413 -30.3571 -30.3541 -30.3038 -30.1695 -30.0149 -29.9081 -29.7329 -29.7127 -29.5249 -29.4795 -29.3731 -29.2438 -16.5309 -16.5020 -16.4651 -16.3867 -16.3241 -16.2576 -16.2192 -15.9665 -15.8776 -15.7418 -15.7264 -15.6922 -15.6540 -15.5615 -15.5396 -13.6607 -13.4601 -13.3696 -13.2239 -12.9931 -12.7321 -12.3231 -12.1234 -12.0642 -11.9878 -11.9149 -11.5499 -11.4732 -11.3450 -10.8503 -10.3391 -10.3057 -10.2402 -10.2260 -10.1573 -10.1326 -10.1155 -9.9480 -9.8291 -9.7346 -9.7036 -9.6639 -9.6335 -9.5157 -9.4412 2.3499 3.1128 3.2528 3.8283 3.8705 3.9242 4.4377 5.0440 5.7444 5.9827 6.0876 6.3725 6.5728 6.9403 7.6038 7.9177 8.2972 8.4854 8.8176 9.0980 9.2176 9.3603 9.4793 9.6883 9.8352 9.9346 10.1155 10.2512 10.4221 10.4396 21.3659 21.7075 22.3423 22.4136 22.7384 22.8575 23.2610 23.4164 23.6637 23.8273 23.9645 24.1122 24.3767 24.5491 24.7555 24.8293 24.9413 25.0390 25.3243 25.5985 25.6828 25.8887 26.0905 26.4677 26.8098 26.8822 27.1879 27.2986 27.6162 27.8048 27.9652 28.0147 28.5149 28.6545 28.9728 29.1394 29.4840 29.6699 29.7610 29.8389 29.9385 30.4383 30.6624 30.9964 31.1510 31.3541 31.5846 31.7220 31.8088 32.0860 32.4066 32.5086 32.6728 32.8467 33.0318 33.2833 33.4272 33.7210 33.8351 34.0128 34.3721 34.6300 35.4980 35.6337 36.0738 36.3792 36.7910 37.1778 37.7318 37.9004 38.2324 39.2771 39.4325 39.8437 40.0506 46.4526 47.2794 47.5023 47.7174 47.9508 48.1744 48.1954 48.2473 48.3047 48.3296 48.3705 48.3958 48.4000 48.4566 48.5208 48.5347 48.5728 48.5846 48.6247 48.6632 48.7257 48.7692 48.7785 48.8348 48.8641 48.8967 48.9031 48.9500 49.0811 49.0853 49.1310 49.1497 49.2423 49.3274 49.3798 49.4489 49.4756 49.8537 50.3413 50.5957 50.9891 51.0620 51.7622 52.3972 52.6038 53.0990 53.1964 53.4924 53.6713 53.7930 53.8635 54.1714 54.2537 54.3501 54.4451 54.5226 54.7050 55.0971 55.6733 55.9256 67.8850 68.1739 68.5499 68.6495 69.0180 69.2112 69.3975 69.5203 69.9125 69.9741 70.1351 70.3688 70.4544 71.7503 73.3555 74.2130 74.3451 74.5365 74.5690 74.6974 74.9260 75.2123 76.0078 76.1397 76.2194 76.5692 76.8556 77.0143 77.1917 77.2566 687.0528 688.5447 689.1426 689.8853 691.1705 692.5962 693.8000 694.2333 695.2119 695.3393 696.0492 696.4382 696.5876 696.9010 697.8826 -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 42 43 44 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 O H H H H -0.886730 0.473203 0.423521 -0.886650 0.426859 -0.899202 0.440782 0.461053 0.459939 -0.883528 0.428966 -0.875545 0.466925 -0.895255 0.446711 0.442616 -0.900346 0.448673 0.450107 -0.897007 0.438684 0.444716 -0.889962 0.427320 0.470601 -0.903309 0.452186 0.447123 -0.943436 0.467406 0.453875 -0.889450 0.431106 0.468931 -0.938319 0.459891 0.462083 -0.887090 0.467693 0.428304 -0.904508 0.442665 0.461530 0.460209 0.426659 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 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 O H H H H 8.8867 0.5268 0.5765 8.8866 0.5731 8.8992 0.5592 0.5389 0.5401 8.8835 0.5710 8.8755 0.5331 8.8953 0.5533 0.5574 8.9003 0.5513 0.5499 8.8970 0.5613 0.5553 8.8900 0.5727 0.5294 8.9033 0.5478 0.5529 8.9434 0.5326 0.5461 8.8895 0.5689 0.5311 8.9383 0.5401 0.5379 8.8871 0.5323 0.5717 8.9045 0.5573 0.5385 0.5398 0.5733 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 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8867 0.4732 0.4235 -0.8866 0.4269 -0.8992 0.4408 0.4611 0.4599 -0.8835 0.4290 -0.8755 0.4669 -0.8953 0.4467 0.4426 -0.9003 0.4487 0.4501 -0.8970 0.4387 0.4447 -0.8900 0.4273 0.4706 -0.9033 0.4522 0.4471 -0.9434 0.4674 0.4539 -0.8895 0.4311 0.4689 -0.9383 0.4599 0.4621 -0.8871 0.4677 0.4283 -0.9045 0.4427 0.4615 0.4602 0.4267 1.6732 0.8004 0.8016 1.6706 0.7989 1.6598 0.8214 0.8158 0.8076 1.6778 0.7972 1.6622 0.8063 1.6592 0.8175 0.8227 1.6552 0.8177 0.8152 1.6543 0.8257 0.8219 1.6701 0.7986 0.8060 1.6504 0.8173 0.8174 1.6446 0.8123 0.8211 1.6745 0.7965 0.8052 1.6493 0.8098 0.8186 1.6722 0.8049 0.7991 1.6546 0.8214 0.8137 0.8099 0.7993 1.6732 0.8004 0.8016 1.6706 0.7989 1.6598 0.8214 0.8158 0.8076 1.6778 0.7972 1.6622 0.8063 1.6592 0.8175 0.8227 1.6552 0.8177 0.8152 1.6543 0.8257 0.8219 1.6701 0.7986 0.8060 1.6504 0.8173 0.8174 1.6446 0.8123 0.8211 1.6745 0.7965 0.8052 1.6493 0.8098 0.8186 1.6722 0.8049 0.7991 1.6546 0.8214 0.8137 0.8099 0.7993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1468 0.5881 0.7963 0.6281 0.1700 0.7996 0.7963 0.6005 0.1276 0.1069 0.7210 0.2104 0.6790 0.1295 0.7951 0.1059 0.1114 0.6590 0.7097 0.7076 0.1961 0.1124 0.7033 0.7058 0.1985 0.1146 0.1095 0.7129 0.7025 0.1934 0.1177 0.7962 0.6047 0.6880 0.7061 0.2086 0.1107 0.6147 0.6500 0.1833 0.1620 0.7925 0.5940 0.1396 0.6648 0.6224 0.1390 0.6142 0.7955 0.7143 0.2183 0.6715 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 8 28 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 42 40 43 -0.020677701 -1144.160693387515 0.18504 -0.01852 0.16652 0.47618 0.03616 0.51234 0.36010 -0.05473 0.30537 0.61925 1.57402