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:.0618,-.6012,-1.0129;1.4639,-1.8929,1.285;1.7475,-.8751,-1.7901;-3.136,-2.9479,-1.1245;-4.0192,-3.3102,-1.0425;1.0186,.7851,2.7625;1.1799,.8547,3.7051;-2.7805,-2.8947,-.2069;1.8957,.9634,2.3092;.5461,-1.6288,1.4706;.6271,-.8405,2.0416;2.7202,-.8259,-1.7978;2.9067,.1248,-1.7617;3.291,1.0318,1.5306;3.4697,.1032,1.2997;3.2069,1.4907,.6759;-2.6016,-.3621,-1.5855;-2.9131,-1.2957,-1.6152;-2.8276,-.053,-.6858;3.2378,-1.6434,.6341;3.1004,-1.3992,-.324;3.9283,-2.3076,.6549;-2.9174,.3361,1.0767;-3.7339,.6825,1.4404;-2.2093,1.0203,1.2766;-1.8448,1.9962,-2.8663;-2.178,1.1165,-2.6115;-2.5887,2.5893,-2.7568;-1.0865,2.1186,1.506;-.3732,1.741,2.0522;-.6674,2.2835,.6392;-2.2517,-2.4454,1.3752;-1.2902,-2.4377,1.4809;-2.5102,-1.5123,1.4422;2.8207,2.0107,-1.075;3.2527,2.7608,-1.4868;1.8471,2.1793,-1.1129;.17,2.0534,-.9858;.1535,1.0633,-.9388;-.8726,-.6819,-1.3028;-.4594,2.2415,-1.7134;.1313,-1.0006,-.1185; 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 1302.0632454285 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 2.907e-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 0.047 sec Total time needed 0.065 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 4 223.99160000000003 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:.0618,-.6012,-1.0129;1.4639,-1.8929,1.285;1.7475,-.8751,-1.7901;-3.136,-2.9479,-1.1245;-4.0192,-3.3102,-1.0425;1.0186,.7851,2.7625;1.1799,.8547,3.7051;-2.7805,-2.8947,-.2069;1.8957,.9634,2.3092;.5461,-1.6288,1.4706;.6271,-.8405,2.0416;2.7202,-.8259,-1.7978;2.9067,.1248,-1.7617;3.291,1.0318,1.5306;3.4697,.1032,1.2997;3.2069,1.4907,.6759;-2.6016,-.3621,-1.5855;-2.9131,-1.2957,-1.6152;-2.8276,-.053,-.6858;3.2378,-1.6434,.6341;3.1004,-1.3992,-.324;3.9283,-2.3076,.6549;-2.9174,.3361,1.0767;-3.7339,.6825,1.4404;-2.2093,1.0203,1.2766;-1.8448,1.9962,-2.8663;-2.178,1.1165,-2.6115;-2.5887,2.5893,-2.7568;-1.0865,2.1186,1.506;-.3732,1.741,2.0522;-.6674,2.2835,.6392;-2.2517,-2.4454,1.3752;-1.2902,-2.4377,1.4809;-2.5102,-1.5123,1.4422;2.8207,2.0107,-1.075;3.2527,2.7608,-1.4868;1.8471,2.1793,-1.1129;.17,2.0534,-.9858;.1535,1.0633,-.9388;-.8726,-.6819,-1.3028;-.4594,2.2415,-1.7134;.1313,-1.0006,-.1185; -1067.99675128 1302.06324543 -2370.05999671 -4070.35663763 1700.29664092 -2129.41398241 1061.41723113 2.00619881 70.000044801234 70.000044801234 140.000089602468 -70.151740236969 -6.266671040922 -76.418411277891 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 -530.5499 -530.5426 -530.4375 -530.3676 -530.1849 -530.1441 -530.1146 -530.0635 -529.9910 -529.9850 -529.9676 -529.8081 -529.8025 -529.7109 -30.7852 -30.5783 -30.5173 -30.4709 -30.3128 -30.1752 -30.0929 -29.9866 -29.8668 -29.8438 -29.7244 -29.5647 -29.4472 -29.3773 -16.6951 -16.5417 -16.4905 -16.3585 -16.2577 -16.1189 -16.0099 -15.9215 -15.8653 -15.8298 -15.7735 -15.7370 -15.5962 -15.5164 -13.7641 -13.4877 -13.4173 -12.9708 -12.7925 -12.5302 -12.3168 -12.2800 -12.1595 -11.9285 -11.6447 -11.5918 -11.3599 -10.9557 -10.4271 -10.3342 -10.3072 -10.2279 -10.0937 -10.0564 -9.9953 -9.9219 -9.8908 -9.8470 -9.7504 -9.6900 -9.6711 -9.5036 2.3275 3.1763 3.4722 3.7158 3.9223 4.1720 4.8334 5.2961 5.6558 5.9179 6.2270 6.6518 6.9845 7.3887 8.0943 8.3205 8.3746 8.5788 8.8039 8.8806 9.2760 9.3491 9.4459 9.4799 9.6713 9.7669 9.9065 10.3214 21.2150 21.9756 22.2120 22.5928 22.8612 22.9321 23.3420 23.4430 23.6391 23.7796 24.0148 24.3481 24.5573 24.8365 24.9747 25.0739 25.3137 25.3192 25.6657 25.9188 26.1952 26.2790 26.5376 26.7826 26.9872 27.2082 27.5603 27.7684 27.9423 28.0809 28.3173 28.7747 28.9817 29.1373 29.3512 29.6198 29.7756 29.9565 30.0996 30.3927 30.6592 31.0287 31.3991 31.6625 31.8360 31.9523 32.2813 32.4417 32.5612 32.6284 32.8762 33.0914 33.3441 33.7371 33.8160 34.2110 34.3945 34.6202 35.1086 35.2314 36.3565 36.4847 37.2496 37.9564 37.9932 38.0842 38.3436 39.2026 39.9471 40.3110 45.8018 46.8724 47.6214 47.8882 47.9617 48.1478 48.1793 48.2268 48.2796 48.3589 48.4149 48.4562 48.4682 48.4954 48.5023 48.5799 48.6168 48.6285 48.6695 48.6967 48.7424 48.8277 48.8802 48.9283 48.9892 48.9972 49.0408 49.1095 49.1506 49.1645 49.2940 49.3069 49.5178 49.6329 49.8226 50.2861 50.5367 50.9067 51.1346 51.6382 51.8956 52.5713 52.8032 53.0309 53.2086 53.4912 53.7220 53.7984 53.9817 54.1908 54.4592 54.5801 54.7039 55.4387 55.6957 56.1564 67.1831 67.5738 67.7650 68.3341 68.7417 69.3003 69.3588 69.5243 69.8072 70.0156 70.1282 70.5811 70.9874 71.8813 73.3131 73.5683 73.9564 74.1348 74.2046 74.6111 74.8175 74.9872 75.1809 75.8110 75.8280 76.4370 76.6046 77.4803 686.4022 688.2012 689.2323 690.7796 691.5181 692.1217 692.7445 694.4049 694.8274 695.0839 695.9623 696.2269 696.5487 697.4801 -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 -0.928732 0.454620 0.458259 -0.874055 0.415828 -0.888116 0.431120 0.453422 0.469938 -0.906362 0.453106 -0.884045 0.440761 -0.901045 0.445444 0.450912 -0.926073 0.465642 0.446369 -0.889422 0.461510 0.429380 -0.891609 0.426097 0.469126 -0.861640 0.459709 0.417726 -0.908732 0.452739 0.449035 -0.892563 0.450178 0.439981 -0.882638 0.430564 0.469177 -0.927402 0.453239 0.458160 0.458349 0.452043 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 8.9287 0.5454 0.5417 8.8741 0.5842 8.8881 0.5689 0.5466 0.5301 8.9064 0.5469 8.8840 0.5592 8.9010 0.5546 0.5491 8.9261 0.5344 0.5536 8.8894 0.5385 0.5706 8.8916 0.5739 0.5309 8.8616 0.5403 0.5823 8.9087 0.5473 0.5510 8.8926 0.5498 0.5600 8.8826 0.5694 0.5308 8.9274 0.5468 0.5418 0.5417 0.5480 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 -0.9287 0.4546 0.4583 -0.8741 0.4158 -0.8881 0.4311 0.4534 0.4699 -0.9064 0.4531 -0.8840 0.4408 -0.9010 0.4454 0.4509 -0.9261 0.4656 0.4464 -0.8894 0.4615 0.4294 -0.8916 0.4261 0.4691 -0.8616 0.4597 0.4177 -0.9087 0.4527 0.4490 -0.8926 0.4502 0.4400 -0.8826 0.4306 0.4692 -0.9274 0.4532 0.4582 0.4583 0.4520 1.6525 0.8116 0.8051 1.6533 0.8076 1.6782 0.7957 0.8205 0.8057 1.6712 0.8165 1.6747 0.8198 1.6527 0.8209 0.8172 1.6579 0.8108 0.8233 1.6680 0.8140 0.7981 1.6649 0.7993 0.8082 1.6663 0.8057 0.8058 1.6494 0.8139 0.8197 1.6518 0.8083 0.8224 1.6734 0.7973 0.8009 1.6595 0.8190 0.8186 0.8148 0.8235 1.6525 0.8116 0.8051 1.6533 0.8076 1.6782 0.7957 0.8205 0.8057 1.6712 0.8165 1.6747 0.8198 1.6527 0.8209 0.8172 1.6579 0.8108 0.8233 1.6680 0.8140 0.7981 1.6649 0.7993 0.8082 1.6663 0.8057 0.8058 1.6494 0.8139 0.8197 1.6518 0.8083 0.8224 1.6734 0.7973 0.8009 1.6595 0.8190 0.8186 0.8148 0.8235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1033 0.1793 0.6550 0.6552 0.6996 0.1095 0.7025 0.8070 0.6581 0.1556 0.7929 0.5979 0.1292 0.1170 0.1603 0.2043 0.6842 0.1594 0.7269 0.2002 0.7029 0.6988 0.1165 0.1179 0.6523 0.6832 0.1073 0.1577 0.1316 0.6098 0.7947 0.7971 0.5946 0.1023 0.2113 0.6951 0.8063 0.1372 0.6965 0.6911 0.1285 0.7303 0.7177 0.7939 0.6360 0.1615 0.6321 0.6780 0 2 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 13 14 13 15 14 19 15 34 16 17 16 18 16 26 16 39 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.019085935 -1067.876593164256 -0.47287 0.29557 -0.17730 0.79780 -0.02375 0.77406 0.84866 -0.13918 0.70948 1.06488 2.70671 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:.0613,-.6012,-1.0138;1.4645,-1.8918,1.282;1.7494,-.8745,-1.7893;-3.1361,-2.9491,-1.1239;-4.0197,-3.3095,-1.0422;1.019,.785,2.763;1.1798,.8544,3.7059;-2.7817,-2.8959,-.206;1.8964,.963,2.3105;.5462,-1.6295,1.4706;.6272,-.8401,2.04;2.7221,-.8244,-1.798;2.9087,.1259,-1.7599;3.2914,1.0337,1.531;3.4698,.1052,1.3013;3.2051,1.4913,.6756;-2.6026,-.3624,-1.5857;-2.9135,-1.2967,-1.6149;-2.8263,-.0537,-.6855;3.2433,-1.6397,.6347;3.0889,-1.4114,-.3254;3.9306,-2.3078,.6537;-2.9178,.3366,1.0772;-3.7341,.6833,1.4411;-2.2097,1.0208,1.2759;-1.8446,1.9955,-2.8688;-2.1785,1.1171,-2.6096;-2.587,2.5912,-2.7585;-1.0863,2.1183,1.5059;-.3721,1.7418,2.0513;-.6684,2.2845,.6392;-2.252,-2.4453,1.3757;-1.2905,-2.4392,1.4815;-2.5091,-1.5117,1.4422;2.8193,2.01,-1.0769;3.2507,2.7605,-1.4876;1.846,2.1826,-1.1052;.1687,2.0533,-.9855;.1576,1.0631,-.9403;-.8729,-.6814,-1.3035;-.4589,2.2415,-1.7149;.1314,-1.0022,-.12; 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 1301.8718088100 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 2.905e-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 0.014 sec Total time needed 0.029 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 4 223.99160000000003 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:.0613,-.6012,-1.0138;1.4645,-1.8918,1.282;1.7494,-.8745,-1.7893;-3.1361,-2.9491,-1.1239;-4.0197,-3.3095,-1.0422;1.019,.785,2.763;1.1798,.8544,3.7059;-2.7817,-2.8959,-.206;1.8964,.963,2.3105;.5462,-1.6295,1.4706;.6272,-.8401,2.04;2.7221,-.8244,-1.798;2.9087,.1259,-1.7599;3.2914,1.0337,1.531;3.4698,.1052,1.3013;3.2051,1.4913,.6756;-2.6026,-.3624,-1.5857;-2.9135,-1.2967,-1.6149;-2.8263,-.0537,-.6855;3.2433,-1.6397,.6347;3.0889,-1.4114,-.3254;3.9306,-2.3078,.6537;-2.9178,.3366,1.0772;-3.7341,.6833,1.4411;-2.2097,1.0208,1.2759;-1.8446,1.9955,-2.8688;-2.1785,1.1171,-2.6096;-2.587,2.5912,-2.7585;-1.0863,2.1183,1.5059;-.3721,1.7418,2.0513;-.6684,2.2845,.6392;-2.252,-2.4453,1.3757;-1.2905,-2.4392,1.4815;-2.5091,-1.5117,1.4422;2.8193,2.01,-1.0769;3.2507,2.7605,-1.4876;1.846,2.1826,-1.1052;.1687,2.0533,-.9855;.1576,1.0631,-.9403;-.8729,-.6814,-1.3035;-.4589,2.2415,-1.7149;.1314,-1.0022,-.12; -1067.99668759 1301.87180881 -2369.86849640 -4069.96291547 1700.09441907 -2129.41104024 1061.41435265 2.00620148 70.000043647319 70.000043647319 140.000087294638 -70.151423713153 -6.266578508294 -76.418002221447 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 -530.5518 -530.5444 -530.4392 -530.3673 -530.1947 -530.1416 -530.1168 -530.0723 -529.9912 -529.9815 -529.9699 -529.8121 -529.8047 -529.7151 -30.7866 -30.5804 -30.5171 -30.4713 -30.3140 -30.1744 -30.0961 -29.9892 -29.8674 -29.8459 -29.7247 -29.5686 -29.4512 -29.3816 -16.7014 -16.5435 -16.4899 -16.3600 -16.2595 -16.1206 -16.0108 -15.9236 -15.8657 -15.8337 -15.7771 -15.7407 -15.6028 -15.5205 -13.7656 -13.4895 -13.4178 -12.9677 -12.7936 -12.5346 -12.3176 -12.2787 -12.1607 -11.9328 -11.6476 -11.5952 -11.3588 -10.9592 -10.4306 -10.3378 -10.3069 -10.2289 -10.0974 -10.0622 -9.9990 -9.9228 -9.8891 -9.8452 -9.7531 -9.6929 -9.6737 -9.5077 2.3233 3.1757 3.4699 3.7111 3.9197 4.1711 4.8266 5.2919 5.6533 5.9210 6.2284 6.6455 6.9802 7.3839 8.0910 8.3186 8.3723 8.5809 8.7996 8.8752 9.2709 9.3406 9.4437 9.4697 9.6666 9.7583 9.9037 10.3224 21.2234 21.9766 22.2139 22.5902 22.8612 22.9344 23.3453 23.4335 23.6426 23.7828 24.0223 24.3498 24.5542 24.8433 24.9687 25.0723 25.3118 25.3193 25.6657 25.9219 26.1922 26.2827 26.5340 26.7916 26.9879 27.2018 27.5574 27.7655 27.9403 28.0762 28.3149 28.7673 28.9759 29.1309 29.3366 29.6085 29.7656 29.9580 30.0894 30.3812 30.6540 31.0304 31.3997 31.6625 31.8299 31.9526 32.2782 32.4391 32.5643 32.6197 32.8793 33.0925 33.3408 33.7291 33.8148 34.1949 34.3851 34.6132 35.1061 35.2330 36.3422 36.4915 37.2594 37.9437 37.9826 38.0873 38.3303 39.2032 39.9467 40.2935 45.7938 46.8688 47.6172 47.8863 47.9585 48.1467 48.1699 48.2304 48.2764 48.3595 48.4131 48.4565 48.4676 48.4971 48.5020 48.5810 48.6136 48.6286 48.6675 48.6941 48.7397 48.8294 48.8793 48.9268 48.9759 48.9940 49.0358 49.1102 49.1462 49.1584 49.2939 49.3113 49.5147 49.6301 49.8224 50.2838 50.5353 50.9073 51.1321 51.6438 51.8929 52.5696 52.8061 53.0302 53.2086 53.4962 53.7164 53.7981 53.9800 54.2029 54.4548 54.5729 54.7065 55.4442 55.7026 56.1595 67.1865 67.5818 67.7585 68.3369 68.7278 69.2992 69.3609 69.5237 69.8100 70.0134 70.1013 70.5858 70.9513 71.8575 73.3345 73.5819 73.9745 74.1366 74.1960 74.6086 74.8252 74.9685 75.1794 75.7478 75.8060 76.4315 76.6017 77.4910 686.3951 688.2001 689.2360 690.7842 691.5227 692.1181 692.7453 694.3972 694.8156 695.0738 695.9602 696.2219 696.5452 697.4629 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 -0.928814 0.453940 0.457966 -0.873981 0.415881 -0.888129 0.431163 0.453395 0.469769 -0.906095 0.453211 -0.884317 0.441294 -0.901140 0.446015 0.450643 -0.926000 0.465630 0.446373 -0.889270 0.461368 0.429454 -0.891633 0.426128 0.469206 -0.861482 0.459685 0.417593 -0.908845 0.452721 0.449116 -0.892518 0.450167 0.440032 -0.882615 0.430695 0.469149 -0.927602 0.453498 0.458243 0.458342 0.451764 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 8.9288 0.5461 0.5420 8.8740 0.5841 8.8881 0.5688 0.5466 0.5302 8.9061 0.5468 8.8843 0.5587 8.9011 0.5540 0.5494 8.9260 0.5344 0.5536 8.8893 0.5386 0.5705 8.8916 0.5739 0.5308 8.8615 0.5403 0.5824 8.9088 0.5473 0.5509 8.8925 0.5498 0.5600 8.8826 0.5693 0.5309 8.9276 0.5465 0.5418 0.5417 0.5482 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 -0.9288 0.4539 0.4580 -0.8740 0.4159 -0.8881 0.4312 0.4534 0.4698 -0.9061 0.4532 -0.8843 0.4413 -0.9011 0.4460 0.4506 -0.9260 0.4656 0.4464 -0.8893 0.4614 0.4295 -0.8916 0.4261 0.4692 -0.8615 0.4597 0.4176 -0.9088 0.4527 0.4491 -0.8925 0.4502 0.4400 -0.8826 0.4307 0.4691 -0.9276 0.4535 0.4582 0.4583 0.4518 1.6521 0.8122 0.8052 1.6535 0.8076 1.6781 0.7957 0.8205 0.8059 1.6712 0.8165 1.6744 0.8195 1.6528 0.8204 0.8174 1.6580 0.8108 0.8233 1.6682 0.8140 0.7980 1.6648 0.7993 0.8081 1.6665 0.8057 0.8060 1.6491 0.8139 0.8196 1.6518 0.8083 0.8223 1.6736 0.7972 0.8009 1.6593 0.8187 0.8186 0.8148 0.8237 1.6521 0.8122 0.8052 1.6535 0.8076 1.6781 0.7957 0.8205 0.8059 1.6712 0.8165 1.6744 0.8195 1.6528 0.8204 0.8174 1.6580 0.8108 0.8233 1.6682 0.8140 0.7980 1.6648 0.7993 0.8081 1.6665 0.8057 0.8060 1.6491 0.8139 0.8196 1.6518 0.8083 0.8223 1.6736 0.7972 0.8009 1.6593 0.8187 0.8186 0.8148 0.8237 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1030 0.1789 0.6548 0.6555 0.7000 0.1097 0.7028 0.8070 0.6583 0.1556 0.7928 0.5979 0.1292 0.1169 0.1602 0.2045 0.6841 0.1593 0.7264 0.2000 0.7026 0.6990 0.1163 0.1178 0.6523 0.6832 0.1073 0.1578 0.1315 0.6102 0.7946 0.7970 0.5947 0.1023 0.2111 0.6951 0.8064 0.1373 0.6966 0.6911 0.1284 0.7305 0.7176 0.7938 0.6361 0.1613 0.6321 0.6779 0 2 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 13 14 13 15 14 19 15 34 16 17 16 18 16 26 16 39 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.019081937 -1067.876568017568 -0.48289 0.29710 -0.18579 0.78989 -0.02116 0.76873 0.85451 -0.14067 0.71384 1.06538 2.70798 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:.0613,-.6012,-1.0138;1.4641,-1.8926,1.2831;1.7487,-.8746,-1.7896;-3.1362,-2.9493,-1.1239;-4.0199,-3.3093,-1.042;1.0189,.7849,2.7631;1.1798,.8542,3.706;-2.7817,-2.8959,-.206;1.8962,.9628,2.3105;.5459,-1.6295,1.4704;.627,-.8403,2.0401;2.7214,-.8247,-1.7983;2.9083,.1256,-1.7607;3.2913,1.0328,1.5312;3.4696,.1044,1.3008;3.2057,1.4911,.6761;-2.6026,-.3625,-1.5856;-2.9135,-1.2968,-1.6149;-2.8265,-.0538,-.6855;3.2412,-1.6418,.6342;3.0965,-1.4049,-.3251;3.9304,-2.3079,.6543;-2.9178,.3368,1.0773;-3.7341,.6835,1.4413;-2.2097,1.0209,1.276;-1.8444,1.9954,-2.8688;-2.1785,1.1171,-2.6097;-2.5867,2.5913,-2.7591;-1.0863,2.1185,1.5059;-.3722,1.7419,2.0514;-.6684,2.2844,.6392;-2.2522,-2.4453,1.3758;-1.2908,-2.4394,1.4817;-2.5092,-1.5117,1.4424;2.8193,2.0103,-1.076;3.2508,2.7603,-1.4876;1.8459,2.1811,-1.108;.1689,2.0532,-.9855;.1563,1.0631,-.9396;-.8729,-.6813,-1.3039;-.4591,2.242,-1.7144;.1309,-1.002,-.1199; 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 1301.8764285497 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 2.905e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.051 sec Total time needed 0.066 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 4 223.99160000000003 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:.0613,-.6012,-1.0138;1.4641,-1.8926,1.2831;1.7487,-.8746,-1.7896;-3.1362,-2.9493,-1.1239;-4.0199,-3.3093,-1.042;1.0189,.7849,2.7631;1.1798,.8542,3.706;-2.7817,-2.8959,-.206;1.8962,.9628,2.3105;.5459,-1.6295,1.4704;.627,-.8403,2.0401;2.7214,-.8247,-1.7983;2.9083,.1256,-1.7607;3.2913,1.0328,1.5312;3.4696,.1044,1.3008;3.2057,1.4911,.6761;-2.6026,-.3625,-1.5856;-2.9135,-1.2968,-1.6149;-2.8265,-.0538,-.6855;3.2412,-1.6418,.6342;3.0965,-1.4049,-.3251;3.9304,-2.3079,.6543;-2.9178,.3368,1.0773;-3.7341,.6835,1.4413;-2.2097,1.0209,1.276;-1.8444,1.9954,-2.8688;-2.1785,1.1171,-2.6097;-2.5867,2.5913,-2.7591;-1.0863,2.1185,1.5059;-.3722,1.7419,2.0514;-.6684,2.2844,.6392;-2.2522,-2.4453,1.3758;-1.2908,-2.4394,1.4817;-2.5092,-1.5117,1.4424;2.8193,2.0103,-1.076;3.2508,2.7603,-1.4876;1.8459,2.1811,-1.108;.1689,2.0532,-.9855;.1563,1.0631,-.9396;-.8729,-.6813,-1.3039;-.4591,2.242,-1.7144;.1309,-1.002,-.1199; -1067.99670196 1301.87642855 -2369.87313051 -4069.97665815 1700.10352764 -2129.41215264 1061.41545068 2.00620045 70.000044855997 70.000044855997 140.000089711994 -70.151547189909 -6.266579464322 -76.418126654231 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 -530.5507 -530.5436 -530.4389 -530.3663 -530.1906 -530.1438 -530.1165 -530.0683 -529.9904 -529.9846 -529.9695 -529.8101 -529.8030 -529.7130 -30.7860 -30.5799 -30.5168 -30.4709 -30.3130 -30.1733 -30.0953 -29.9872 -29.8671 -29.8460 -29.7249 -29.5678 -29.4499 -29.3803 -16.7008 -16.5419 -16.4886 -16.3595 -16.2589 -16.1198 -16.0094 -15.9234 -15.8658 -15.8331 -15.7760 -15.7404 -15.6023 -15.5191 -13.7641 -13.4882 -13.4163 -12.9689 -12.7919 -12.5325 -12.3174 -12.2787 -12.1597 -11.9312 -11.6461 -11.5931 -11.3599 -10.9579 -10.4294 -10.3362 -10.3070 -10.2281 -10.0953 -10.0597 -9.9972 -9.9227 -9.8907 -9.8465 -9.7520 -9.6920 -9.6730 -9.5058 2.3246 3.1756 3.4703 3.7122 3.9195 4.1721 4.8294 5.2933 5.6542 5.9181 6.2265 6.6477 6.9811 7.3849 8.0918 8.3190 8.3730 8.5794 8.8005 8.8779 9.2728 9.3430 9.4441 9.4741 9.6676 9.7617 9.9036 10.3234 21.2219 21.9780 22.2154 22.5918 22.8629 22.9332 23.3442 23.4398 23.6421 23.7813 24.0188 24.3493 24.5570 24.8420 24.9716 25.0729 25.3125 25.3186 25.6677 25.9219 26.1914 26.2821 26.5353 26.7886 26.9885 27.2038 27.5583 27.7649 27.9412 28.0768 28.3141 28.7688 28.9765 29.1325 29.3407 29.6103 29.7672 29.9543 30.0924 30.3841 30.6549 31.0290 31.3989 31.6615 31.8303 31.9534 32.2794 32.4393 32.5628 32.6222 32.8791 33.0917 33.3427 33.7292 33.8162 34.2002 34.3873 34.6148 35.1068 35.2308 36.3466 36.4884 37.2549 37.9464 37.9880 38.0873 38.3364 39.2031 39.9480 40.3029 45.7960 46.8709 47.6179 47.8868 47.9596 48.1473 48.1755 48.2289 48.2770 48.3603 48.4140 48.4570 48.4688 48.4967 48.5020 48.5815 48.6159 48.6295 48.6687 48.6953 48.7408 48.8291 48.8784 48.9264 48.9835 48.9941 49.0370 49.1086 49.1470 49.1597 49.2947 49.3073 49.5148 49.6313 49.8224 50.2837 50.5372 50.9075 51.1334 51.6396 51.8935 52.5689 52.8060 53.0306 53.2091 53.4941 53.7187 53.7987 53.9825 54.1996 54.4576 54.5763 54.7051 55.4431 55.7004 56.1606 67.1850 67.5809 67.7601 68.3331 68.7295 69.2997 69.3602 69.5233 69.8113 70.0155 70.1129 70.5849 70.9539 71.8595 73.3286 73.5777 73.9692 74.1362 74.1970 74.6097 74.8257 74.9759 75.1816 75.7731 75.8061 76.4335 76.6034 77.4918 686.3975 688.2006 689.2348 690.7827 691.5213 692.1195 692.7445 694.3979 694.8195 695.0761 695.9593 696.2220 696.5467 697.4664 -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 -0.928742 0.454249 0.458113 -0.873938 0.415855 -0.888095 0.431136 0.453398 0.469828 -0.906200 0.453136 -0.884215 0.441045 -0.901023 0.445700 0.450729 -0.926024 0.465623 0.446370 -0.889343 0.461407 0.429395 -0.891620 0.426116 0.469179 -0.861550 0.459703 0.417612 -0.908798 0.452717 0.449104 -0.892534 0.450177 0.440016 -0.882666 0.430650 0.469153 -0.927529 0.453450 0.458217 0.458307 0.451892 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 8.9287 0.5458 0.5419 8.8739 0.5841 8.8881 0.5689 0.5466 0.5302 8.9062 0.5469 8.8842 0.5590 8.9010 0.5543 0.5493 8.9260 0.5344 0.5536 8.8893 0.5386 0.5706 8.8916 0.5739 0.5308 8.8615 0.5403 0.5824 8.9088 0.5473 0.5509 8.8925 0.5498 0.5600 8.8827 0.5694 0.5308 8.9275 0.5466 0.5418 0.5417 0.5481 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 -0.9287 0.4542 0.4581 -0.8739 0.4159 -0.8881 0.4311 0.4534 0.4698 -0.9062 0.4531 -0.8842 0.4410 -0.9010 0.4457 0.4507 -0.9260 0.4656 0.4464 -0.8893 0.4614 0.4294 -0.8916 0.4261 0.4692 -0.8615 0.4597 0.4176 -0.9088 0.4527 0.4491 -0.8925 0.4502 0.4400 -0.8827 0.4306 0.4692 -0.9275 0.4534 0.4582 0.4583 0.4519 1.6523 0.8119 0.8051 1.6536 0.8076 1.6782 0.7957 0.8205 0.8058 1.6712 0.8165 1.6745 0.8197 1.6528 0.8207 0.8173 1.6579 0.8108 0.8233 1.6680 0.8140 0.7981 1.6648 0.7993 0.8082 1.6664 0.8057 0.8059 1.6492 0.8139 0.8196 1.6518 0.8083 0.8223 1.6735 0.7972 0.8009 1.6594 0.8188 0.8186 0.8148 0.8236 1.6523 0.8119 0.8051 1.6536 0.8076 1.6782 0.7957 0.8205 0.8058 1.6712 0.8165 1.6745 0.8197 1.6528 0.8207 0.8173 1.6579 0.8108 0.8233 1.6680 0.8140 0.7981 1.6648 0.7993 0.8082 1.6664 0.8057 0.8059 1.6492 0.8139 0.8196 1.6518 0.8083 0.8223 1.6735 0.7972 0.8009 1.6594 0.8188 0.8186 0.8148 0.8236 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1031 0.1791 0.6549 0.6554 0.6999 0.1096 0.7027 0.8070 0.6583 0.1556 0.7929 0.5981 0.1291 0.1169 0.1601 0.2043 0.6842 0.1593 0.7266 0.2001 0.7028 0.6990 0.1163 0.1178 0.6523 0.6833 0.1073 0.1578 0.1315 0.6101 0.7947 0.7971 0.5947 0.1023 0.2111 0.6950 0.8064 0.1373 0.6966 0.6912 0.1284 0.7305 0.7176 0.7938 0.6360 0.1615 0.6320 0.6780 0 2 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 13 14 13 15 14 19 15 34 16 17 16 18 16 26 16 39 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.019081027 -1067.876593016534 -0.47476 0.29492 -0.17984 0.79759 -0.02328 0.77431 0.85311 -0.14025 0.71285 1.06773 2.71396 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:.0619,-.6016,-1.0141;1.4647,-1.8934,1.2842;1.7486,-.8746,-1.7912;-3.1366,-2.9489,-1.1239;-4.0207,-3.3083,-1.0412;1.0186,.7844,2.7632;1.1794,.8534,3.7061;-2.7813,-2.8956,-.2063;1.8957,.963,2.3106;.5465,-1.6299,1.4698;.6271,-.8414,2.0406;2.7212,-.8245,-1.7982;2.9077,.126,-1.7607;3.2915,1.0325,1.5319;3.4712,.1044,1.3008;3.207,1.4913,.6771;-2.6023,-.3623,-1.5853;-2.9132,-1.2965,-1.615;-2.8279,-.0536,-.6857;3.241,-1.6421,.6339;3.0999,-1.4019,-.3249;3.9306,-2.3078,.6541;-2.9176,.337,1.0774;-3.7339,.6835,1.4415;-2.2094,1.0209,1.2769;-1.8441,1.9953,-2.8683;-2.1788,1.1167,-2.6112;-2.5868,2.5909,-2.7611;-1.0863,2.1194,1.5062;-.3732,1.7418,2.0523;-.6678,2.284,.6394;-2.253,-2.4453,1.3762;-1.2916,-2.4392,1.4822;-2.5102,-1.5118,1.4428;2.8195,2.0112,-1.0741;3.2511,2.7603,-1.4874;1.8458,2.1786,-1.1131;.1691,2.0529,-.9859;.1519,1.063,-.9375;-.8722,-.6817,-1.3046;-.459,2.2426,-1.7142;.1309,-1.0019,-.1201; 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 1301.8354985184 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 2.907e-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 0.055 sec Total time needed 0.070 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 4 223.99160000000003 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:.0619,-.6016,-1.0141;1.4647,-1.8934,1.2842;1.7486,-.8746,-1.7912;-3.1366,-2.9489,-1.1239;-4.0207,-3.3083,-1.0412;1.0186,.7844,2.7632;1.1794,.8534,3.7061;-2.7813,-2.8956,-.2063;1.8957,.963,2.3106;.5465,-1.6299,1.4698;.6271,-.8414,2.0406;2.7212,-.8245,-1.7982;2.9077,.126,-1.7607;3.2915,1.0325,1.5319;3.4712,.1044,1.3008;3.207,1.4913,.6771;-2.6023,-.3623,-1.5853;-2.9132,-1.2965,-1.615;-2.8279,-.0536,-.6857;3.241,-1.6421,.6339;3.0999,-1.4019,-.3249;3.9306,-2.3078,.6541;-2.9176,.337,1.0774;-3.7339,.6835,1.4415;-2.2094,1.0209,1.2769;-1.8441,1.9953,-2.8683;-2.1788,1.1167,-2.6112;-2.5868,2.5909,-2.7611;-1.0863,2.1194,1.5062;-.3732,1.7418,2.0523;-.6678,2.284,.6394;-2.253,-2.4453,1.3762;-1.2916,-2.4392,1.4822;-2.5102,-1.5118,1.4428;2.8195,2.0112,-1.0741;3.2511,2.7603,-1.4874;1.8458,2.1786,-1.1131;.1691,2.0529,-.9859;.1519,1.063,-.9375;-.8722,-.6817,-1.3046;-.459,2.2426,-1.7142;.1309,-1.0019,-.1201; -1067.99667753 1301.83549852 -2369.83217604 -4069.90227912 1700.07010308 -2129.41317877 1061.41650124 2.00619943 70.000047221459 70.000047221459 140.000094442919 -70.151653413997 -6.266560529027 -76.418213943023 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 -530.5468 -530.5411 -530.4353 -530.3669 -530.1865 -530.1428 -530.1145 -530.0662 -529.9883 -529.9811 -529.9692 -529.8112 -529.8037 -529.7139 -30.7832 -30.5771 -30.5159 -30.4684 -30.3125 -30.1729 -30.0947 -29.9858 -29.8661 -29.8441 -29.7237 -29.5669 -29.4493 -29.3800 -16.6945 -16.5389 -16.4853 -16.3590 -16.2586 -16.1195 -16.0079 -15.9230 -15.8645 -15.8313 -15.7756 -15.7397 -15.6003 -15.5193 -13.7609 -13.4863 -13.4140 -12.9686 -12.7906 -12.5296 -12.3175 -12.2784 -12.1588 -11.9277 -11.6446 -11.5917 -11.3593 -10.9574 -10.4248 -10.3336 -10.3047 -10.2285 -10.0944 -10.0564 -9.9970 -9.9214 -9.8887 -9.8454 -9.7504 -9.6922 -9.6733 -9.5060 2.3270 3.1764 3.4726 3.7148 3.9206 4.1710 4.8310 5.2929 5.6547 5.9188 6.2263 6.6475 6.9831 7.3854 8.0926 8.3168 8.3725 8.5795 8.8002 8.8765 9.2726 9.3448 9.4441 9.4791 9.6666 9.7632 9.9041 10.3218 21.2189 21.9787 22.2177 22.5942 22.8642 22.9329 23.3460 23.4431 23.6420 23.7795 24.0180 24.3510 24.5582 24.8394 24.9738 25.0752 25.3135 25.3195 25.6671 25.9205 26.1939 26.2819 26.5362 26.7863 26.9887 27.2069 27.5570 27.7654 27.9414 28.0787 28.3165 28.7681 28.9768 29.1339 29.3452 29.6153 29.7678 29.9532 30.0959 30.3854 30.6549 31.0289 31.3949 31.6582 31.8342 31.9516 32.2828 32.4384 32.5599 32.6233 32.8775 33.0912 33.3450 33.7315 33.8147 34.2053 34.3919 34.6168 35.1041 35.2241 36.3463 36.4825 37.2500 37.9529 37.9881 38.0832 38.3392 39.2007 39.9453 40.3058 45.8006 46.8702 47.6194 47.8878 47.9640 48.1492 48.1800 48.2289 48.2814 48.3604 48.4161 48.4591 48.4702 48.4974 48.5042 48.5819 48.6169 48.6298 48.6705 48.6960 48.7426 48.8278 48.8774 48.9295 48.9858 48.9958 49.0393 49.1089 49.1473 49.1624 49.2930 49.3064 49.5137 49.6308 49.8231 50.2866 50.5382 50.9066 51.1347 51.6367 51.8937 52.5684 52.8036 53.0299 53.2114 53.4957 53.7187 53.8004 53.9821 54.1949 54.4597 54.5782 54.7056 55.4366 55.6976 56.1576 67.1811 67.5769 67.7557 68.3296 68.7283 69.2919 69.3573 69.5213 69.8115 70.0157 70.1205 70.5773 70.9700 71.8588 73.3141 73.5723 73.9575 74.1287 74.1954 74.6186 74.8194 74.9811 75.1758 75.7886 75.8038 76.4356 76.6051 77.4840 686.4011 688.1968 689.2303 690.7770 691.5213 692.1158 692.7397 694.3923 694.8208 695.0750 695.9557 696.2190 696.5446 697.4717 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 -0.928611 0.454376 0.458191 -0.873903 0.415845 -0.888071 0.431085 0.453383 0.469907 -0.906197 0.453062 -0.884145 0.440830 -0.901058 0.445553 0.450909 -0.926028 0.465576 0.446361 -0.889338 0.461451 0.429291 -0.891600 0.426103 0.469104 -0.861652 0.459684 0.417674 -0.908709 0.452707 0.449088 -0.892472 0.450116 0.439994 -0.882681 0.430534 0.469161 -0.927331 0.453315 0.458162 0.458337 0.451997 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 8.9286 0.5456 0.5418 8.8739 0.5842 8.8881 0.5689 0.5466 0.5301 8.9062 0.5469 8.8841 0.5592 8.9011 0.5544 0.5491 8.9260 0.5344 0.5536 8.8893 0.5385 0.5707 8.8916 0.5739 0.5309 8.8617 0.5403 0.5823 8.9087 0.5473 0.5509 8.8925 0.5499 0.5600 8.8827 0.5695 0.5308 8.9273 0.5467 0.5418 0.5417 0.5480 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 -0.9286 0.4544 0.4582 -0.8739 0.4158 -0.8881 0.4311 0.4534 0.4699 -0.9062 0.4531 -0.8841 0.4408 -0.9011 0.4456 0.4509 -0.9260 0.4656 0.4464 -0.8893 0.4615 0.4293 -0.8916 0.4261 0.4691 -0.8617 0.4597 0.4177 -0.9087 0.4527 0.4491 -0.8925 0.4501 0.4400 -0.8827 0.4305 0.4692 -0.9273 0.4533 0.4582 0.4583 0.4520 1.6526 0.8118 0.8051 1.6536 0.8076 1.6782 0.7957 0.8205 0.8057 1.6712 0.8165 1.6745 0.8198 1.6527 0.8208 0.8172 1.6579 0.8109 0.8233 1.6680 0.8140 0.7982 1.6648 0.7993 0.8083 1.6662 0.8057 0.8059 1.6493 0.8139 0.8196 1.6518 0.8083 0.8224 1.6733 0.7973 0.8010 1.6596 0.8190 0.8185 0.8148 0.8235 1.6526 0.8118 0.8051 1.6536 0.8076 1.6782 0.7957 0.8205 0.8057 1.6712 0.8165 1.6745 0.8198 1.6527 0.8208 0.8172 1.6579 0.8109 0.8233 1.6680 0.8140 0.7982 1.6648 0.7993 0.8083 1.6662 0.8057 0.8059 1.6493 0.8139 0.8196 1.6518 0.8083 0.8224 1.6733 0.7973 0.8010 1.6596 0.8190 0.8185 0.8148 0.8235 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1031 0.1792 0.6551 0.6554 0.6999 0.1094 0.7027 0.8071 0.6583 0.1556 0.7929 0.5982 0.1291 0.1169 0.1601 0.2041 0.6843 0.1592 0.7267 0.2000 0.7030 0.6989 0.1163 0.1177 0.6524 0.6834 0.1073 0.1575 0.1314 0.6101 0.7948 0.7971 0.5947 0.1023 0.2112 0.6951 0.8063 0.1371 0.6966 0.6912 0.1284 0.7305 0.7177 0.7939 0.6359 0.1616 0.6320 0.6781 0 2 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 13 14 13 15 14 19 15 34 16 17 16 18 16 26 16 39 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.019077800 -1067.876593907768 -0.47708 0.29406 -0.18302 0.79609 -0.02331 0.77278 0.84637 -0.13916 0.70722 1.06341 2.70298 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:.0619,-.6016,-1.0141;1.4647,-1.8934,1.2842;1.7486,-.8746,-1.7912;-3.1366,-2.9489,-1.1239;-4.0207,-3.3083,-1.0412;1.0186,.7844,2.7632;1.1794,.8534,3.7061;-2.7813,-2.8956,-.2063;1.8957,.963,2.3106;.5465,-1.6299,1.4698;.6271,-.8414,2.0406;2.7212,-.8245,-1.7982;2.9077,.126,-1.7607;3.2915,1.0325,1.5319;3.4712,.1044,1.3008;3.207,1.4913,.6771;-2.6023,-.3623,-1.5853;-2.9132,-1.2965,-1.615;-2.8279,-.0536,-.6857;3.241,-1.6421,.6339;3.0999,-1.4019,-.3249;3.9306,-2.3078,.6541;-2.9176,.337,1.0774;-3.7339,.6835,1.4415;-2.2094,1.0209,1.2769;-1.8441,1.9953,-2.8683;-2.1788,1.1167,-2.6112;-2.5868,2.5909,-2.7611;-1.0863,2.1194,1.5062;-.3732,1.7418,2.0523;-.6678,2.284,.6394;-2.253,-2.4453,1.3762;-1.2916,-2.4392,1.4822;-2.5102,-1.5118,1.4428;2.8195,2.0112,-1.0741;3.2511,2.7603,-1.4874;1.8458,2.1786,-1.1131;.1691,2.0529,-.9859;.1519,1.063,-.9375;-.8722,-.6817,-1.3046;-.459,2.2426,-1.7142;.1309,-1.0019,-.1201; 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 1301.8354985184 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 2.907e-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 0.027 sec Total time needed 0.041 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 4 223.99160000000003 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:.0619,-.6016,-1.0141;1.4647,-1.8934,1.2842;1.7486,-.8746,-1.7912;-3.1366,-2.9489,-1.1239;-4.0207,-3.3083,-1.0412;1.0186,.7844,2.7632;1.1794,.8534,3.7061;-2.7813,-2.8956,-.2063;1.8957,.963,2.3106;.5465,-1.6299,1.4698;.6271,-.8414,2.0406;2.7212,-.8245,-1.7982;2.9077,.126,-1.7607;3.2915,1.0325,1.5319;3.4712,.1044,1.3008;3.207,1.4913,.6771;-2.6023,-.3623,-1.5853;-2.9132,-1.2965,-1.615;-2.8279,-.0536,-.6857;3.241,-1.6421,.6339;3.0999,-1.4019,-.3249;3.9306,-2.3078,.6541;-2.9176,.337,1.0774;-3.7339,.6835,1.4415;-2.2094,1.0209,1.2769;-1.8441,1.9953,-2.8683;-2.1788,1.1167,-2.6112;-2.5868,2.5909,-2.7611;-1.0863,2.1194,1.5062;-.3732,1.7418,2.0523;-.6678,2.284,.6394;-2.253,-2.4453,1.3762;-1.2916,-2.4392,1.4822;-2.5102,-1.5118,1.4428;2.8195,2.0112,-1.0741;3.2511,2.7603,-1.4874;1.8458,2.1786,-1.1131;.1691,2.0529,-.9859;.1519,1.063,-.9375;-.8722,-.6817,-1.3046;-.459,2.2426,-1.7142;.1309,-1.0019,-.1201; -1067.99667971 1301.83549852 -2369.83217823 -4069.90214304 1700.06996481 -2129.41330884 1061.41662913 2.00619931 70.000047220284 70.000047220284 140.000094440567 -70.151657188956 -6.266560611862 -76.418217800817 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 -530.5453 -530.5411 -530.4354 -530.3670 -530.1879 -530.1456 -530.1146 -530.0638 -529.9888 -529.9809 -529.9704 -529.8101 -529.8022 -529.7140 -30.7830 -30.5769 -30.5159 -30.4681 -30.3125 -30.1733 -30.0946 -29.9859 -29.8661 -29.8439 -29.7237 -29.5666 -29.4491 -29.3799 -16.6940 -16.5388 -16.4852 -16.3590 -16.2586 -16.1195 -16.0079 -15.9229 -15.8645 -15.8311 -15.7756 -15.7393 -15.6000 -15.5194 -13.7606 -13.4862 -13.4140 -12.9684 -12.7906 -12.5294 -12.3173 -12.2783 -12.1589 -11.9275 -11.6445 -11.5919 -11.3592 -10.9573 -10.4244 -10.3335 -10.3046 -10.2286 -10.0945 -10.0563 -9.9967 -9.9217 -9.8887 -9.8454 -9.7504 -9.6919 -9.6731 -9.5059 2.3271 3.1764 3.4726 3.7148 3.9204 4.1711 4.8312 5.2930 5.6548 5.9189 6.2264 6.6475 6.9832 7.3855 8.0926 8.3168 8.3725 8.5797 8.8002 8.8767 9.2728 9.3450 9.4443 9.4794 9.6666 9.7634 9.9045 10.3220 21.2191 21.9788 22.2177 22.5943 22.8642 22.9330 23.3461 23.4432 23.6422 23.7796 24.0182 24.3511 24.5583 24.8395 24.9739 25.0753 25.3135 25.3197 25.6671 25.9203 26.1937 26.2819 26.5362 26.7863 26.9888 27.2070 27.5571 27.7655 27.9416 28.0788 28.3166 28.7683 28.9767 29.1342 29.3454 29.6154 29.7679 29.9534 30.0961 30.3854 30.6550 31.0289 31.3950 31.6583 31.8342 31.9518 32.2830 32.4385 32.5599 32.6234 32.8773 33.0914 33.3449 33.7316 33.8148 34.2055 34.3920 34.6170 35.1042 35.2241 36.3466 36.4827 37.2501 37.9531 37.9882 38.0833 38.3392 39.2007 39.9455 40.3060 45.8008 46.8703 47.6191 47.8879 47.9642 48.1495 48.1801 48.2291 48.2817 48.3606 48.4164 48.4594 48.4702 48.4974 48.5044 48.5819 48.6170 48.6298 48.6705 48.6961 48.7428 48.8277 48.8775 48.9296 48.9856 48.9958 49.0396 49.1090 49.1473 49.1626 49.2929 49.3065 49.5137 49.6309 49.8232 50.2867 50.5384 50.9069 51.1348 51.6364 51.8937 52.5685 52.8037 53.0300 53.2116 53.4959 53.7188 53.8006 53.9822 54.1948 54.4599 54.5783 54.7058 55.4367 55.6977 56.1575 67.1812 67.5762 67.7557 68.3297 68.7283 69.2920 69.3576 69.5213 69.8117 70.0159 70.1206 70.5772 70.9702 71.8591 73.3140 73.5722 73.9577 74.1286 74.1954 74.6189 74.8197 74.9814 75.1762 75.7888 75.8039 76.4359 76.6053 77.4841 686.4012 688.1970 689.2298 690.7765 691.5218 692.1157 692.7395 694.3918 694.8213 695.0748 695.9557 696.2189 696.5452 697.4726 -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 -0.928576 0.454388 0.458197 -0.873889 0.415838 -0.888072 0.431084 0.453380 0.469911 -0.906222 0.453067 -0.884156 0.440829 -0.901059 0.445551 0.450910 -0.926046 0.465579 0.446367 -0.889340 0.461456 0.429290 -0.891601 0.426103 0.469101 -0.861687 0.459698 0.417692 -0.908690 0.452700 0.449083 -0.892472 0.450116 0.439994 -0.882662 0.430522 0.469158 -0.927335 0.453313 0.458150 0.458339 0.451992 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 8.9286 0.5456 0.5418 8.8739 0.5842 8.8881 0.5689 0.5466 0.5301 8.9062 0.5469 8.8842 0.5592 8.9011 0.5544 0.5491 8.9260 0.5344 0.5536 8.8893 0.5385 0.5707 8.8916 0.5739 0.5309 8.8617 0.5403 0.5823 8.9087 0.5473 0.5509 8.8925 0.5499 0.5600 8.8827 0.5695 0.5308 8.9273 0.5467 0.5418 0.5417 0.5480 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 -0.9286 0.4544 0.4582 -0.8739 0.4158 -0.8881 0.4311 0.4534 0.4699 -0.9062 0.4531 -0.8842 0.4408 -0.9011 0.4456 0.4509 -0.9260 0.4656 0.4464 -0.8893 0.4615 0.4293 -0.8916 0.4261 0.4691 -0.8617 0.4597 0.4177 -0.9087 0.4527 0.4491 -0.8925 0.4501 0.4400 -0.8827 0.4305 0.4692 -0.9273 0.4533 0.4582 0.4583 0.4520 1.6526 0.8118 0.8051 1.6536 0.8076 1.6782 0.7957 0.8205 0.8057 1.6711 0.8165 1.6744 0.8198 1.6527 0.8208 0.8172 1.6578 0.8109 0.8233 1.6680 0.8140 0.7982 1.6648 0.7993 0.8083 1.6662 0.8057 0.8059 1.6494 0.8139 0.8196 1.6518 0.8083 0.8224 1.6733 0.7973 0.8010 1.6596 0.8190 0.8186 0.8148 0.8235 1.6526 0.8118 0.8051 1.6536 0.8076 1.6782 0.7957 0.8205 0.8057 1.6711 0.8165 1.6744 0.8198 1.6527 0.8208 0.8172 1.6578 0.8109 0.8233 1.6680 0.8140 0.7982 1.6648 0.7993 0.8083 1.6662 0.8057 0.8059 1.6494 0.8139 0.8196 1.6518 0.8083 0.8224 1.6733 0.7973 0.8010 1.6596 0.8190 0.8186 0.8148 0.8235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1031 0.1792 0.6551 0.6554 0.6999 0.1094 0.7027 0.8071 0.6583 0.1556 0.7929 0.5981 0.1291 0.1169 0.1601 0.2041 0.6843 0.1592 0.7267 0.2000 0.7030 0.6989 0.1163 0.1177 0.6524 0.6834 0.1073 0.1575 0.1314 0.6101 0.7948 0.7971 0.5947 0.1023 0.2112 0.6951 0.8063 0.1371 0.6966 0.6912 0.1284 0.7305 0.7177 0.7939 0.6359 0.1616 0.6320 0.6781 0 2 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 13 14 13 15 14 19 15 34 16 17 16 18 16 26 16 39 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.019077800 -1067.876596092217 -0.47708 0.29404 -0.18304 0.79609 -0.02330 0.77279 0.84637 -0.13909 0.70728 1.06346 2.70310