Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.8714,-.7,.8338;1.9995,-2.6122,-3.1506;2.2513,1.3558,.7291;-.5929,1.318,-.4466;-1.0733,.561,-.0375;.4467,.1005,3.6491;.4773,-.7086,3.1081;-.7304,2.081,.1729;-.4816,.3811,3.6126;1.4996,-2.0363,-2.5689;1.8201,-1.1106,-2.7562;2.0684,.8621,-.0867;1.1041,.9935,-.2239;.2329,-2.0766,1.8579;.9898,-2.0452,1.1874;.2193,-2.9631,2.2224;2.1393,-1.8546,.1738;2.2572,-.8808,.1345;1.9153,-2.1016,-.7407;-.8058,3.0958,1.5191;.0815,2.9563,1.8921;-1.396,2.5905,2.0976;-2.1877,.9485,2.9034;-2.2445,.328,2.1402;-3.0193,.8889,3.3755;-1.2414,-1.5175,-3.157;-.3485,-1.8433,-2.953;-1.1196,-.5641,-3.2938;1.6956,2.084,2.454;2.2832,2.5117,3.0792;1.2894,1.3107,2.9321;-3.0045,-1.8677,-1.2184;-2.3619,-1.751,-1.9662;-3.2505,-2.7934,-1.2202;-.5108,1.2373,-3.0706;-.6345,1.3591,-2.0957;-.9361,1.9791,-3.5034;2.2118,.4722,-2.9409;2.4413,.7864,-2.0531;-1.1745,-1.3102,1.155;1.3534,.8851,-3.1383;-2.3853,-1.1755,.1286; 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 1301.8278039778 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 2.765e-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 0.039 sec Total time needed 0.054 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:-1.8714,-.7,.8338;1.9995,-2.6122,-3.1506;2.2513,1.3558,.7291;-.5929,1.318,-.4466;-1.0733,.561,-.0375;.4467,.1005,3.6491;.4773,-.7086,3.1081;-.7304,2.081,.1729;-.4816,.3811,3.6126;1.4996,-2.0363,-2.5689;1.8201,-1.1106,-2.7562;2.0684,.8621,-.0867;1.1041,.9935,-.2239;.2329,-2.0766,1.8579;.9898,-2.0452,1.1874;.2193,-2.9631,2.2224;2.1393,-1.8546,.1738;2.2572,-.8808,.1345;1.9153,-2.1016,-.7407;-.8058,3.0958,1.5191;.0815,2.9563,1.8921;-1.396,2.5905,2.0976;-2.1877,.9485,2.9034;-2.2445,.328,2.1402;-3.0193,.8889,3.3755;-1.2414,-1.5175,-3.157;-.3485,-1.8433,-2.953;-1.1196,-.5641,-3.2938;1.6956,2.084,2.454;2.2832,2.5117,3.0792;1.2894,1.3107,2.9321;-3.0045,-1.8677,-1.2184;-2.3619,-1.751,-1.9662;-3.2505,-2.7934,-1.2202;-.5108,1.2373,-3.0706;-.6345,1.3591,-2.0957;-.9361,1.9791,-3.5034;2.2118,.4722,-2.9409;2.4413,.7864,-2.0531;-1.1745,-1.3102,1.155;1.3534,.8851,-3.1383;-2.3853,-1.1755,.1286; -1068.00002524 1301.82780398 -2369.82782921 -4070.04560441 1700.21777519 -2129.42838698 1061.42836174 2.00619134 70.000032069001 70.000032069001 140.000064138001 -70.156546243968 -6.268681821515 -76.425228065483 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 -530.5327 -530.4279 -530.4065 -530.3899 -530.2567 -530.1074 -530.0879 -529.9683 -529.9213 -529.9160 -529.8846 -529.8305 -529.7318 -529.6791 -30.7305 -30.5643 -30.4801 -30.3906 -30.3435 -30.1717 -30.1172 -29.9051 -29.8383 -29.7421 -29.6875 -29.5070 -29.3804 -29.3481 -16.7534 -16.5677 -16.5056 -16.3187 -16.2806 -16.1981 -15.9832 -15.9327 -15.9241 -15.7528 -15.6647 -15.5999 -15.5790 -15.5463 -13.7206 -13.5209 -13.1253 -12.9153 -12.8168 -12.7238 -12.1957 -12.1290 -12.0862 -11.9662 -11.7272 -11.5199 -11.3570 -10.9500 -10.3746 -10.3148 -10.2606 -10.1453 -10.1044 -10.0455 -9.9884 -9.8413 -9.8208 -9.7918 -9.7707 -9.6017 -9.5817 -9.5383 2.4118 3.1435 3.6027 3.6538 3.8840 4.0818 4.9051 5.3970 5.9676 6.0407 6.2094 6.4319 6.9235 7.3971 8.1589 8.3911 8.4858 8.6163 8.9644 9.1219 9.1933 9.3828 9.6340 9.7197 9.9537 10.0165 10.3516 10.6268 21.5250 22.2267 22.3598 22.7266 22.8470 23.0988 23.2643 23.3835 23.5758 23.9460 24.1103 24.2202 24.4822 24.6209 24.6794 24.9713 25.1935 25.4699 25.5392 25.9510 26.1043 26.4976 26.5933 27.0474 27.1097 27.1945 27.4965 27.7019 27.8505 28.2846 28.4159 28.6675 28.9491 29.0658 29.3700 29.5578 29.8280 30.0069 30.2397 30.3588 30.7956 30.9631 31.2294 31.5854 31.6822 32.1784 32.2641 32.2781 32.6060 32.7071 32.8976 33.0935 33.4386 33.5266 33.5858 34.0983 34.3221 34.4988 35.3692 35.4660 36.7776 37.0315 37.4963 37.7637 37.9806 38.2407 38.7808 38.8460 39.7570 40.2442 46.5555 46.7527 47.7878 48.1078 48.1744 48.1886 48.2258 48.2870 48.3001 48.3506 48.3919 48.4289 48.4792 48.5016 48.5734 48.6002 48.6332 48.6557 48.6955 48.7155 48.7897 48.8028 48.8496 48.9681 48.9904 49.0259 49.0532 49.0981 49.1671 49.1897 49.2668 49.2813 49.4545 49.7788 49.9501 50.3443 50.6050 50.7741 50.9378 51.0480 51.7876 52.2902 53.0376 53.2974 53.5794 53.6585 53.7462 53.8981 54.0890 54.1999 54.6342 54.7553 54.8666 55.1539 55.5466 56.0485 67.4387 67.4953 68.3039 68.5721 69.2539 69.7251 69.7738 69.8829 69.9241 70.0523 70.2179 70.3768 71.9570 72.9483 73.5616 73.6484 73.9558 74.2928 74.5252 74.9872 75.1364 75.5759 75.6941 75.8488 76.1425 76.5996 77.4619 77.9167 686.9102 687.2680 690.5424 690.9581 691.7443 692.1361 693.4023 694.3869 694.9972 695.6564 695.9633 696.5547 696.7921 697.4873 -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 -0.943264 0.428359 0.453329 -0.941367 0.461351 -0.898554 0.448528 0.464671 0.441532 -0.882052 0.460174 -0.917188 0.448685 -0.894040 0.475923 0.428120 -0.911605 0.453637 0.448057 -0.881990 0.441630 0.439109 -0.880583 0.467744 0.428802 -0.902282 0.445198 0.445619 -0.887922 0.425920 0.462164 -0.883286 0.465379 0.417180 -0.883013 0.474091 0.429586 -0.884362 0.450296 0.460829 0.448178 0.477417 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 8.9433 0.5716 0.5467 8.9414 0.5386 8.8986 0.5515 0.5353 0.5585 8.8821 0.5398 8.9172 0.5513 8.8940 0.5241 0.5719 8.9116 0.5464 0.5519 8.8820 0.5584 0.5609 8.8806 0.5323 0.5712 8.9023 0.5548 0.5544 8.8879 0.5741 0.5378 8.8833 0.5346 0.5828 8.8830 0.5259 0.5704 8.8844 0.5497 0.5392 0.5518 0.5226 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 -0.9433 0.4284 0.4533 -0.9414 0.4614 -0.8986 0.4485 0.4647 0.4415 -0.8821 0.4602 -0.9172 0.4487 -0.8940 0.4759 0.4281 -0.9116 0.4536 0.4481 -0.8820 0.4416 0.4391 -0.8806 0.4677 0.4288 -0.9023 0.4452 0.4456 -0.8879 0.4259 0.4622 -0.8833 0.4654 0.4172 -0.8830 0.4741 0.4296 -0.8844 0.4503 0.4608 0.4482 0.4774 1.6446 0.7978 0.8118 1.6465 0.8138 1.6501 0.8187 0.8140 0.8218 1.6775 0.8154 1.6551 0.8232 1.6698 0.7985 0.7984 1.6449 0.8177 0.8189 1.6697 0.8236 0.8203 1.6708 0.8013 0.7987 1.6439 0.8203 0.8184 1.6652 0.8004 0.8132 1.6475 0.8097 0.8065 1.6775 0.7947 0.7980 1.6719 0.8091 0.8093 0.8168 0.8021 1.6446 0.7978 0.8118 1.6465 0.8138 1.6501 0.8187 0.8140 0.8218 1.6775 0.8154 1.6551 0.8232 1.6698 0.7985 0.7984 1.6449 0.8177 0.8189 1.6697 0.8236 0.8203 1.6708 0.8013 0.7987 1.6439 0.8203 0.8184 1.6652 0.8004 0.8132 1.6475 0.8097 0.8065 1.6775 0.7947 0.7980 1.6719 0.8091 0.8093 0.8168 0.8021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1640 0.1466 0.6601 0.6168 0.7960 0.7110 0.6440 0.6278 0.1549 0.1561 0.7001 0.7161 0.1886 0.1182 0.1851 0.1051 0.6142 0.1165 0.1121 0.1966 0.6608 0.1463 0.5750 0.7946 0.1419 0.2207 0.6712 0.7025 0.7110 0.7295 0.1114 0.6481 0.7955 0.7088 0.7122 0.1780 0.1064 0.7979 0.6202 0.6300 0.8050 0.1807 0.6319 0.7945 0.1107 0.7239 0.7056 0 4 0 23 0 39 0 41 1 9 2 11 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018785397 -1067.880434195921 -0.69335 0.06938 -0.62397 -0.85129 0.10813 -0.74316 0.85798 -0.20109 0.65689 1.17180 2.97848 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.871,-.7003,.8337;1.9995,-2.6123,-3.1505;2.2515,1.357,.7289;-.5925,1.3176,-.4465;-1.0748,.5616,-.0379;.447,.1006,3.6492;.4774,-.7086,3.1082;-.7301,2.0813,.1719;-.4816,.3805,3.6137;1.4994,-2.0366,-2.5688;1.8194,-1.1107,-2.7562;2.0689,.8619,-.0861;1.1048,.9935,-.2241;.233,-2.077,1.859;.9881,-2.0454,1.1864;.2199,-2.9638,2.2231;2.1391,-1.8547,.1745;2.2573,-.881,.135;1.916,-2.1019,-.7402;-.8068,3.0951,1.5192;.0808,2.9564,1.8915;-1.3965,2.5906,2.099;-2.1874,.9484,2.9035;-2.2446,.3276,2.1405;-3.0189,.8893,3.3758;-1.2418,-1.5174,-3.1575;-.349,-1.8425,-2.9523;-1.1204,-.5641,-3.2952;1.6953,2.0843,2.4544;2.2837,2.5118,3.0786;1.2895,1.3114,2.9334;-3.0048,-1.8678,-1.2186;-2.3621,-1.751,-1.9662;-3.2509,-2.7932,-1.2206;-.511,1.2371,-3.0709;-.6338,1.3593,-2.0959;-.9363,1.9789,-3.5036;2.2121,.472,-2.9409;2.4417,.7863,-2.0531;-1.1723,-1.3096,1.1524;1.3538,.8852,-3.1384;-2.3851,-1.1754,.1283; 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 1301.7758095876 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 2.765e-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 0.058 sec Total time needed 0.077 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:-1.871,-.7003,.8337;1.9995,-2.6123,-3.1505;2.2515,1.357,.7289;-.5925,1.3176,-.4465;-1.0748,.5616,-.0379;.447,.1006,3.6492;.4774,-.7086,3.1082;-.7301,2.0813,.1719;-.4816,.3805,3.6137;1.4994,-2.0366,-2.5688;1.8194,-1.1107,-2.7562;2.0689,.8619,-.0861;1.1048,.9935,-.2241;.233,-2.077,1.859;.9881,-2.0454,1.1864;.2199,-2.9638,2.2231;2.1391,-1.8547,.1745;2.2573,-.881,.135;1.916,-2.1019,-.7402;-.8068,3.0951,1.5192;.0808,2.9564,1.8915;-1.3965,2.5906,2.099;-2.1874,.9484,2.9035;-2.2446,.3276,2.1405;-3.0189,.8893,3.3758;-1.2418,-1.5174,-3.1575;-.349,-1.8425,-2.9523;-1.1204,-.5641,-3.2952;1.6953,2.0843,2.4544;2.2837,2.5118,3.0786;1.2895,1.3114,2.9334;-3.0048,-1.8678,-1.2186;-2.3621,-1.751,-1.9662;-3.2509,-2.7932,-1.2206;-.511,1.2371,-3.0709;-.6338,1.3593,-2.0959;-.9363,1.9789,-3.5036;2.2121,.472,-2.9409;2.4417,.7863,-2.0531;-1.1723,-1.3096,1.1524;1.3538,.8852,-3.1384;-2.3851,-1.1754,.1283; -1068.00001479 1301.77580959 -2369.77582438 -4069.94421229 1700.16838791 -2129.42843044 1061.42841565 2.00619128 70.000034157155 70.000034157155 140.000068314311 -70.156542567015 -6.268657411503 -76.425199978518 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 -530.5328 -530.4250 -530.4079 -530.3910 -530.2537 -530.1065 -530.0871 -529.9700 -529.9208 -529.9161 -529.8823 -529.8285 -529.7328 -529.6800 -30.7294 -30.5642 -30.4788 -30.3903 -30.3424 -30.1719 -30.1168 -29.9047 -29.8389 -29.7418 -29.6856 -29.5071 -29.3809 -29.3480 -16.7514 -16.5678 -16.5053 -16.3193 -16.2791 -16.1965 -15.9840 -15.9327 -15.9250 -15.7508 -15.6632 -15.6007 -15.5789 -15.5469 -13.7186 -13.5206 -13.1243 -12.9154 -12.8170 -12.7226 -12.1954 -12.1283 -12.0853 -11.9668 -11.7265 -11.5193 -11.3559 -10.9496 -10.3740 -10.3128 -10.2612 -10.1444 -10.1037 -10.0452 -9.9883 -9.8412 -9.8219 -9.7917 -9.7687 -9.6009 -9.5812 -9.5391 2.4128 3.1436 3.6038 3.6554 3.8841 4.0832 4.9047 5.3970 5.9691 6.0410 6.2087 6.4308 6.9228 7.3960 8.1583 8.3905 8.4847 8.6148 8.9634 9.1206 9.1945 9.3822 9.6339 9.7200 9.9509 10.0165 10.3505 10.6259 21.5250 22.2262 22.3604 22.7277 22.8483 23.1005 23.2652 23.3846 23.5782 23.9464 24.1100 24.2193 24.4836 24.6237 24.6787 24.9737 25.1933 25.4716 25.5386 25.9518 26.1039 26.4975 26.5936 27.0471 27.1092 27.1968 27.4968 27.7023 27.8529 28.2851 28.4154 28.6678 28.9487 29.0653 29.3709 29.5562 29.8279 30.0065 30.2386 30.3579 30.7952 30.9634 31.2251 31.5820 31.6803 32.1758 32.2636 32.2785 32.6130 32.7091 32.8976 33.0937 33.4385 33.5257 33.5861 34.0981 34.3222 34.4991 35.3691 35.4624 36.7746 37.0263 37.4946 37.7605 37.9818 38.2390 38.7789 38.8455 39.7466 40.2423 46.5549 46.7536 47.7871 48.1083 48.1748 48.1873 48.2242 48.2870 48.3018 48.3508 48.3928 48.4307 48.4804 48.5013 48.5746 48.5995 48.6326 48.6575 48.6967 48.7154 48.7882 48.8029 48.8501 48.9684 48.9904 49.0255 49.0542 49.0984 49.1670 49.1896 49.2658 49.2825 49.4548 49.7778 49.9495 50.3446 50.6054 50.7732 50.9381 51.0508 51.7903 52.2912 53.0383 53.2982 53.5810 53.6582 53.7445 53.8986 54.0882 54.2001 54.6344 54.7568 54.8652 55.1540 55.5459 56.0477 67.4350 67.4895 68.3046 68.5679 69.2510 69.7229 69.7768 69.8829 69.9255 70.0590 70.2215 70.3752 71.9588 72.9437 73.5564 73.6433 73.9590 74.2932 74.5210 74.9844 75.1334 75.5724 75.6936 75.8455 76.1496 76.5970 77.4579 77.9077 686.9111 687.2657 690.5397 690.9567 691.7413 692.1315 693.3989 694.3830 694.9948 695.6558 695.9621 696.5529 696.7911 697.4838 -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 -0.943220 0.428377 0.453309 -0.941352 0.461351 -0.898619 0.448613 0.464711 0.441536 -0.882044 0.460140 -0.917176 0.448702 -0.894029 0.475857 0.428159 -0.911517 0.453695 0.447990 -0.882103 0.441623 0.439175 -0.880522 0.467778 0.428758 -0.902223 0.445170 0.445629 -0.887961 0.425861 0.462233 -0.883305 0.465330 0.417215 -0.883031 0.474021 0.429566 -0.884293 0.450248 0.460811 0.448150 0.477385 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 8.9432 0.5716 0.5467 8.9414 0.5386 8.8986 0.5514 0.5353 0.5585 8.8820 0.5399 8.9172 0.5513 8.8940 0.5241 0.5718 8.9115 0.5463 0.5520 8.8821 0.5584 0.5608 8.8805 0.5322 0.5712 8.9022 0.5548 0.5544 8.8880 0.5741 0.5378 8.8833 0.5347 0.5828 8.8830 0.5260 0.5704 8.8843 0.5498 0.5392 0.5518 0.5226 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 -0.9432 0.4284 0.4533 -0.9414 0.4614 -0.8986 0.4486 0.4647 0.4415 -0.8820 0.4601 -0.9172 0.4487 -0.8940 0.4759 0.4282 -0.9115 0.4537 0.4480 -0.8821 0.4416 0.4392 -0.8805 0.4678 0.4288 -0.9022 0.4452 0.4456 -0.8880 0.4259 0.4622 -0.8833 0.4653 0.4172 -0.8830 0.4740 0.4296 -0.8843 0.4502 0.4608 0.4482 0.4774 1.6446 0.7978 0.8118 1.6465 0.8138 1.6500 0.8187 0.8140 0.8218 1.6775 0.8154 1.6551 0.8232 1.6698 0.7986 0.7984 1.6450 0.8177 0.8189 1.6695 0.8236 0.8203 1.6709 0.8013 0.7987 1.6440 0.8204 0.8184 1.6651 0.8005 0.8132 1.6475 0.8098 0.8065 1.6774 0.7948 0.7981 1.6720 0.8091 0.8093 0.8169 0.8021 1.6446 0.7978 0.8118 1.6465 0.8138 1.6500 0.8187 0.8140 0.8218 1.6775 0.8154 1.6551 0.8232 1.6698 0.7986 0.7984 1.6450 0.8177 0.8189 1.6695 0.8236 0.8203 1.6709 0.8013 0.7987 1.6440 0.8204 0.8184 1.6651 0.8005 0.8132 1.6475 0.8098 0.8065 1.6774 0.7948 0.7981 1.6720 0.8091 0.8093 0.8169 0.8021 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1641 0.1464 0.6601 0.6169 0.7960 0.7110 0.6440 0.6280 0.1548 0.1561 0.7000 0.7162 0.1886 0.1182 0.1850 0.1050 0.6142 0.1164 0.1120 0.1965 0.6608 0.1462 0.5749 0.7946 0.1419 0.2207 0.6712 0.7026 0.7111 0.7294 0.1113 0.6482 0.7956 0.7088 0.7123 0.1780 0.1063 0.7979 0.6202 0.6300 0.8049 0.1807 0.6319 0.7945 0.1106 0.7240 0.7057 0 4 0 23 0 39 0 41 1 9 2 11 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018783262 -1067.880443346517 -0.69236 0.06909 -0.62327 -0.84477 0.10637 -0.73840 0.85266 -0.19966 0.65300 1.16624 2.96434 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.8706,-.6999,.8331;1.9992,-2.6123,-3.1505;2.2518,1.3565,.7293;-.5924,1.3179,-.4468;-1.0737,.5612,-.0382;.4472,.1005,3.6492;.4774,-.7087,3.1081;-.7306,2.0812,.1718;-.4814,.3806,3.6138;1.499,-2.0366,-2.5689;1.8196,-1.1108,-2.7559;2.0691,.8623,-.0863;1.1048,.9933,-.2234;.2329,-2.0773,1.8586;.9902,-2.0453,1.1885;.2198,-2.9637,2.2235;2.1391,-1.8546,.1744;2.2573,-.8809,.135;1.9152,-2.1017,-.7401;-.8071,3.0952,1.5193;.0804,2.9564,1.8917;-1.3969,2.5903,2.0985;-2.1875,.9484,2.9037;-2.2444,.3277,2.1407;-3.019,.8891,3.376;-1.2422,-1.5173,-3.1578;-.3494,-1.8425,-2.9527;-1.1207,-.564,-3.2955;1.6953,2.0846,2.4545;2.2837,2.5116,3.0789;1.2896,1.3112,2.9329;-3.005,-1.8677,-1.2187;-2.3624,-1.7508,-1.9665;-3.2512,-2.7931,-1.2208;-.5108,1.2373,-3.0712;-.6343,1.3589,-2.0962;-.9364,1.979,-3.5038;2.2123,.472,-2.941;2.442,.7863,-2.0532;-1.173,-1.3096,1.1533;1.3541,.8852,-3.1386;-2.3849,-1.1756,.1282; 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 1301.7343310835 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 2.765e-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 0.036 sec Total time needed 0.051 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:-1.8706,-.6999,.8331;1.9992,-2.6123,-3.1505;2.2518,1.3565,.7293;-.5924,1.3179,-.4468;-1.0737,.5612,-.0382;.4472,.1005,3.6492;.4774,-.7087,3.1081;-.7306,2.0812,.1718;-.4814,.3806,3.6138;1.499,-2.0366,-2.5689;1.8196,-1.1108,-2.7559;2.0691,.8623,-.0863;1.1048,.9933,-.2234;.2329,-2.0773,1.8586;.9902,-2.0453,1.1885;.2198,-2.9637,2.2235;2.1391,-1.8546,.1744;2.2573,-.8809,.135;1.9152,-2.1017,-.7401;-.8071,3.0952,1.5193;.0804,2.9564,1.8917;-1.3969,2.5903,2.0985;-2.1875,.9484,2.9037;-2.2444,.3277,2.1407;-3.019,.8891,3.376;-1.2422,-1.5173,-3.1578;-.3494,-1.8425,-2.9527;-1.1207,-.564,-3.2955;1.6953,2.0846,2.4545;2.2837,2.5116,3.0789;1.2896,1.3112,2.9329;-3.005,-1.8677,-1.2187;-2.3624,-1.7508,-1.9665;-3.2512,-2.7931,-1.2208;-.5108,1.2373,-3.0712;-.6343,1.3589,-2.0962;-.9364,1.979,-3.5038;2.2123,.472,-2.941;2.442,.7863,-2.0532;-1.173,-1.3096,1.1533;1.3541,.8852,-3.1386;-2.3849,-1.1756,.1282; -1068.00001159 1301.73433108 -2369.73434268 -4069.86048769 1700.12614501 -2129.42885499 1061.42884339 2.00619087 70.000032254757 70.000032254757 140.000064509513 -70.156539528688 -6.268636905185 -76.425176433873 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 -530.5350 -530.4257 -530.4059 -530.3905 -530.2557 -530.1078 -530.0861 -529.9683 -529.9217 -529.9162 -529.8861 -529.8279 -529.7352 -529.6793 -30.7300 -30.5638 -30.4792 -30.3903 -30.3437 -30.1721 -30.1168 -29.9044 -29.8390 -29.7414 -29.6879 -29.5076 -29.3814 -29.3481 -16.7530 -16.5661 -16.5063 -16.3186 -16.2810 -16.1980 -15.9831 -15.9332 -15.9239 -15.7529 -15.6631 -15.6015 -15.5788 -15.5462 -13.7197 -13.5196 -13.1249 -12.9156 -12.8161 -12.7236 -12.1951 -12.1290 -12.0858 -11.9656 -11.7264 -11.5201 -11.3565 -10.9501 -10.3756 -10.3142 -10.2599 -10.1450 -10.1043 -10.0456 -9.9879 -9.8416 -9.8209 -9.7921 -9.7712 -9.6010 -9.5813 -9.5384 2.4120 3.1436 3.6029 3.6548 3.8845 4.0836 4.9051 5.3971 5.9662 6.0414 6.2086 6.4306 6.9225 7.3957 8.1584 8.3898 8.4834 8.6146 8.9626 9.1189 9.1933 9.3821 9.6327 9.7185 9.9520 10.0169 10.3499 10.6253 21.5269 22.2265 22.3604 22.7281 22.8485 23.1009 23.2647 23.3831 23.5792 23.9470 24.1105 24.2201 24.4836 24.6229 24.6801 24.9733 25.1946 25.4716 25.5396 25.9510 26.1047 26.4983 26.5930 27.0472 27.1084 27.1962 27.4970 27.7018 27.8532 28.2847 28.4157 28.6665 28.9477 29.0660 29.3702 29.5555 29.8276 30.0050 30.2379 30.3579 30.7940 30.9618 31.2253 31.5813 31.6801 32.1757 32.2647 32.2766 32.6092 32.7080 32.8971 33.0930 33.4384 33.5241 33.5848 34.0991 34.3213 34.4976 35.3663 35.4637 36.7760 37.0278 37.4944 37.7620 37.9809 38.2374 38.7792 38.8430 39.7504 40.2412 46.5550 46.7515 47.7867 48.1077 48.1739 48.1886 48.2254 48.2874 48.3000 48.3509 48.3919 48.4296 48.4795 48.5023 48.5746 48.6000 48.6322 48.6565 48.6959 48.7156 48.7892 48.8030 48.8499 48.9681 48.9905 49.0255 49.0529 49.0981 49.1666 49.1891 49.2665 49.2813 49.4539 49.7778 49.9493 50.3435 50.6043 50.7735 50.9383 51.0495 51.7884 52.2906 53.0383 53.2983 53.5799 53.6588 53.7457 53.8976 54.0884 54.2002 54.6335 54.7566 54.8659 55.1541 55.5449 56.0488 67.4375 67.4903 68.2991 68.5672 69.2499 69.7201 69.7785 69.8811 69.9258 70.0586 70.2213 70.3747 71.9599 72.9446 73.5587 73.6441 73.9543 74.2868 74.5218 74.9830 75.1346 75.5694 75.6913 75.8442 76.1428 76.5966 77.4562 77.9130 686.9100 687.2657 690.5384 690.9552 691.7406 692.1286 693.3996 694.3823 694.9948 695.6523 695.9606 696.5507 696.7884 697.4845 -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 -0.943226 0.428374 0.453285 -0.941339 0.461363 -0.898569 0.448545 0.464696 0.441542 -0.882046 0.460140 -0.917150 0.448701 -0.894049 0.475907 0.428144 -0.911562 0.453665 0.448033 -0.882112 0.441632 0.439159 -0.880507 0.467746 0.428781 -0.902214 0.445184 0.445614 -0.887970 0.425886 0.462202 -0.883327 0.465342 0.417220 -0.883038 0.474023 0.429557 -0.884311 0.450268 0.460840 0.448171 0.477398 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 8.9432 0.5716 0.5467 8.9413 0.5386 8.8986 0.5515 0.5353 0.5585 8.8820 0.5399 8.9171 0.5513 8.8940 0.5241 0.5719 8.9116 0.5463 0.5520 8.8821 0.5584 0.5608 8.8805 0.5323 0.5712 8.9022 0.5548 0.5544 8.8880 0.5741 0.5378 8.8833 0.5347 0.5828 8.8830 0.5260 0.5704 8.8843 0.5497 0.5392 0.5518 0.5226 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 -0.9432 0.4284 0.4533 -0.9413 0.4614 -0.8986 0.4485 0.4647 0.4415 -0.8820 0.4601 -0.9171 0.4487 -0.8940 0.4759 0.4281 -0.9116 0.4537 0.4480 -0.8821 0.4416 0.4392 -0.8805 0.4677 0.4288 -0.9022 0.4452 0.4456 -0.8880 0.4259 0.4622 -0.8833 0.4653 0.4172 -0.8830 0.4740 0.4296 -0.8843 0.4503 0.4608 0.4482 0.4774 1.6446 0.7978 0.8119 1.6465 0.8138 1.6500 0.8187 0.8140 0.8218 1.6775 0.8154 1.6552 0.8232 1.6698 0.7985 0.7984 1.6449 0.8177 0.8189 1.6695 0.8236 0.8203 1.6709 0.8013 0.7987 1.6440 0.8203 0.8184 1.6651 0.8005 0.8132 1.6475 0.8098 0.8065 1.6774 0.7948 0.7981 1.6720 0.8091 0.8093 0.8168 0.8021 1.6446 0.7978 0.8119 1.6465 0.8138 1.6500 0.8187 0.8140 0.8218 1.6775 0.8154 1.6552 0.8232 1.6698 0.7985 0.7984 1.6449 0.8177 0.8189 1.6695 0.8236 0.8203 1.6709 0.8013 0.7987 1.6440 0.8203 0.8184 1.6651 0.8005 0.8132 1.6475 0.8098 0.8065 1.6774 0.7948 0.7981 1.6720 0.8091 0.8093 0.8168 0.8021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1641 0.1464 0.6602 0.6169 0.7960 0.7111 0.6439 0.6280 0.1548 0.1561 0.7001 0.7162 0.1885 0.1183 0.1849 0.1050 0.6143 0.1164 0.1120 0.1965 0.6609 0.1462 0.5750 0.7946 0.1419 0.2207 0.6712 0.7025 0.7111 0.7294 0.1113 0.6483 0.7955 0.7088 0.7123 0.1780 0.1063 0.7979 0.6203 0.6300 0.8049 0.1807 0.6319 0.7945 0.1106 0.7240 0.7057 0 4 0 23 0 39 0 41 1 9 2 11 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018782120 -1067.880454823251 -0.69240 0.06897 -0.62343 -0.84885 0.10653 -0.74232 0.85771 -0.20005 0.65766 1.17142 2.97751 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.8706,-.6999,.8331;1.9986,-2.6123,-3.1504;2.2516,1.3565,.7293;-.5924,1.3179,-.447;-1.0731,.5609,-.0382;.4475,.1005,3.6497;.4781,-.7086,3.1086;-.7304,2.0809,.172;-.481,.3807,3.6134;1.499,-2.0364,-2.5684;1.8194,-1.1106,-2.7562;2.0691,.8619,-.0861;1.105,.9935,-.2239;.2335,-2.0768,1.8593;.9887,-2.0454,1.1869;.2199,-2.9636,2.2231;2.1392,-1.8547,.1747;2.2575,-.881,.1355;1.9164,-2.1017,-.7401;-.8071,3.0955,1.5193;.0803,2.9565,1.8922;-1.3971,2.5898,2.0978;-2.1876,.9481,2.9042;-2.2443,.328,2.1406;-3.0194,.8888,3.376;-1.2423,-1.5174,-3.1579;-.3495,-1.8429,-2.9534;-1.1207,-.5641,-3.2953;1.6956,2.0845,2.4544;2.2834,2.5122,3.079;1.2895,1.3114,2.933;-3.005,-1.8676,-1.2189;-2.3626,-1.7508,-1.9667;-3.2514,-2.793,-1.2209;-.5111,1.2372,-3.0714;-.6339,1.3592,-2.0964;-.9362,1.9792,-3.504;2.2123,.472,-2.941;2.442,.7863,-2.0532;-1.1737,-1.3099,1.1545;1.3542,.8852,-3.1386;-2.3847,-1.1757,.1282; 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 1301.7055889491 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 2.765e-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 0.015 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:-1.8706,-.6999,.8331;1.9986,-2.6123,-3.1504;2.2516,1.3565,.7293;-.5924,1.3179,-.447;-1.0731,.5609,-.0382;.4475,.1005,3.6497;.4781,-.7086,3.1086;-.7304,2.0809,.172;-.481,.3807,3.6134;1.499,-2.0364,-2.5684;1.8194,-1.1106,-2.7562;2.0691,.8619,-.0861;1.105,.9935,-.2239;.2335,-2.0768,1.8593;.9887,-2.0454,1.1869;.2199,-2.9636,2.2231;2.1392,-1.8547,.1747;2.2575,-.881,.1355;1.9164,-2.1017,-.7401;-.8071,3.0955,1.5193;.0803,2.9565,1.8922;-1.3971,2.5898,2.0978;-2.1876,.9481,2.9042;-2.2443,.328,2.1406;-3.0194,.8888,3.376;-1.2423,-1.5174,-3.1579;-.3495,-1.8429,-2.9534;-1.1207,-.5641,-3.2953;1.6956,2.0845,2.4544;2.2834,2.5122,3.079;1.2895,1.3114,2.933;-3.005,-1.8676,-1.2189;-2.3626,-1.7508,-1.9667;-3.2514,-2.793,-1.2209;-.5111,1.2372,-3.0714;-.6339,1.3592,-2.0964;-.9362,1.9792,-3.504;2.2123,.472,-2.941;2.442,.7863,-2.0532;-1.1737,-1.3099,1.1545;1.3542,.8852,-3.1386;-2.3847,-1.1757,.1282; -1067.99997940 1301.70558895 -2369.70556835 -4069.80149817 1700.09592982 -2129.42829328 1061.42831389 2.00619134 70.000033571800 70.000033571800 140.000067143600 -70.156557623357 -6.268625340761 -76.425182964118 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 -530.5363 -530.4261 -530.4071 -530.3910 -530.2526 -530.1085 -530.0879 -529.9704 -529.9195 -529.9162 -529.8829 -529.8299 -529.7302 -529.6802 -30.7304 -30.5650 -30.4792 -30.3913 -30.3421 -30.1722 -30.1168 -29.9053 -29.8396 -29.7429 -29.6859 -29.5070 -29.3813 -29.3487 -16.7544 -16.5674 -16.5054 -16.3193 -16.2792 -16.1983 -15.9841 -15.9331 -15.9245 -15.7506 -15.6647 -15.6001 -15.5790 -15.5468 -13.7193 -13.5199 -13.1244 -12.9158 -12.8168 -12.7238 -12.1955 -12.1285 -12.0854 -11.9663 -11.7271 -11.5199 -11.3565 -10.9501 -10.3763 -10.3133 -10.2609 -10.1447 -10.1037 -10.0466 -9.9885 -9.8410 -9.8222 -9.7921 -9.7692 -9.6016 -9.5815 -9.5390 2.4116 3.1426 3.6034 3.6546 3.8837 4.0827 4.9046 5.3956 5.9686 6.0401 6.2081 6.4299 6.9225 7.3954 8.1568 8.3897 8.4844 8.6135 8.9627 9.1187 9.1913 9.3819 9.6332 9.7192 9.9513 10.0164 10.3509 10.6257 21.5256 22.2280 22.3618 22.7280 22.8483 23.1019 23.2658 23.3851 23.5782 23.9479 24.1100 24.2192 24.4831 24.6225 24.6796 24.9734 25.1940 25.4711 25.5396 25.9521 26.1043 26.4982 26.5934 27.0480 27.1086 27.1965 27.4968 27.7026 27.8514 28.2835 28.4150 28.6668 28.9483 29.0644 29.3699 29.5551 29.8255 30.0059 30.2376 30.3574 30.7941 30.9606 31.2246 31.5821 31.6801 32.1778 32.2648 32.2769 32.6074 32.7062 32.8973 33.0923 33.4378 33.5249 33.5819 34.0983 34.3223 34.4972 35.3656 35.4629 36.7757 37.0290 37.4939 37.7628 37.9785 38.2408 38.7785 38.8470 39.7536 40.2407 46.5546 46.7520 47.7872 48.1084 48.1737 48.1880 48.2250 48.2866 48.2985 48.3506 48.3928 48.4300 48.4795 48.5011 48.5733 48.5995 48.6325 48.6569 48.6956 48.7159 48.7886 48.8027 48.8489 48.9676 48.9896 49.0253 49.0535 49.0974 49.1669 49.1897 49.2660 49.2812 49.4550 49.7779 49.9499 50.3444 50.6053 50.7732 50.9387 51.0489 51.7888 52.2907 53.0385 53.2975 53.5801 53.6579 53.7449 53.8994 54.0905 54.2008 54.6352 54.7567 54.8659 55.1544 55.5457 56.0476 67.4361 67.4871 68.3046 68.5665 69.2520 69.7189 69.7762 69.8830 69.9250 70.0560 70.2194 70.3755 71.9524 72.9412 73.5559 73.6440 73.9493 74.2938 74.5190 74.9837 75.1330 75.5724 75.6885 75.8434 76.1440 76.5978 77.4552 77.9184 686.9091 687.2657 690.5397 690.9575 691.7400 692.1290 693.3991 694.3830 694.9930 695.6560 695.9601 696.5510 696.7913 697.4830 -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 -0.943185 0.428355 0.453303 -0.941334 0.461387 -0.898572 0.448572 0.464659 0.441517 -0.882026 0.460142 -0.917154 0.448670 -0.894052 0.475901 0.428132 -0.911551 0.453668 0.448026 -0.882047 0.441600 0.439129 -0.880512 0.467712 0.428824 -0.902221 0.445161 0.445632 -0.887950 0.425894 0.462174 -0.883302 0.465352 0.417203 -0.883037 0.474040 0.429558 -0.884283 0.450272 0.460797 0.448152 0.477393 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 8.9432 0.5716 0.5467 8.9413 0.5386 8.8986 0.5514 0.5353 0.5585 8.8820 0.5399 8.9172 0.5513 8.8941 0.5241 0.5719 8.9116 0.5463 0.5520 8.8820 0.5584 0.5609 8.8805 0.5323 0.5712 8.9022 0.5548 0.5544 8.8879 0.5741 0.5378 8.8833 0.5346 0.5828 8.8830 0.5260 0.5704 8.8843 0.5497 0.5392 0.5518 0.5226 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 -0.9432 0.4284 0.4533 -0.9413 0.4614 -0.8986 0.4486 0.4647 0.4415 -0.8820 0.4601 -0.9172 0.4487 -0.8941 0.4759 0.4281 -0.9116 0.4537 0.4480 -0.8820 0.4416 0.4391 -0.8805 0.4677 0.4288 -0.9022 0.4452 0.4456 -0.8879 0.4259 0.4622 -0.8833 0.4654 0.4172 -0.8830 0.4740 0.4296 -0.8843 0.4503 0.4608 0.4482 0.4774 1.6446 0.7978 0.8118 1.6465 0.8137 1.6501 0.8187 0.8140 0.8218 1.6775 0.8154 1.6551 0.8232 1.6698 0.7985 0.7984 1.6449 0.8177 0.8189 1.6695 0.8236 0.8203 1.6709 0.8013 0.7987 1.6440 0.8204 0.8184 1.6651 0.8005 0.8132 1.6475 0.8098 0.8065 1.6774 0.7948 0.7981 1.6720 0.8091 0.8093 0.8169 0.8021 1.6446 0.7978 0.8118 1.6465 0.8137 1.6501 0.8187 0.8140 0.8218 1.6775 0.8154 1.6551 0.8232 1.6698 0.7985 0.7984 1.6449 0.8177 0.8189 1.6695 0.8236 0.8203 1.6709 0.8013 0.7987 1.6440 0.8204 0.8184 1.6651 0.8005 0.8132 1.6475 0.8098 0.8065 1.6774 0.7948 0.7981 1.6720 0.8091 0.8093 0.8169 0.8021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1641 0.1464 0.6602 0.6169 0.7961 0.7110 0.6439 0.6281 0.1548 0.1561 0.7000 0.7162 0.1886 0.1183 0.1849 0.1050 0.6143 0.1164 0.1120 0.1965 0.6609 0.1462 0.5749 0.7946 0.1418 0.2207 0.6712 0.7025 0.7112 0.7295 0.1113 0.6483 0.7955 0.7089 0.7123 0.1780 0.1063 0.7979 0.6203 0.6300 0.8049 0.1807 0.6319 0.7945 0.1106 0.7240 0.7057 0 4 0 23 0 39 0 41 1 9 2 11 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018781305 -1067.880429446697 -0.69411 0.06909 -0.62502 -0.84901 0.10695 -0.74206 0.85318 -0.20026 0.65292 1.16945 2.97250 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.8708,-.7002,.8332;1.9988,-2.6122,-3.1502;2.2516,1.3566,.7294;-.5923,1.3175,-.447;-1.0743,.5613,-.0383;.4477,.1004,3.6496;.4779,-.7087,3.1085;-.73,2.0809,.1716;-.4809,.3805,3.6141;1.4988,-2.0364,-2.5686;1.8195,-1.1107,-2.7558;2.0692,.8618,-.0858;1.1051,.9933,-.2238;.2334,-2.0769,1.8592;.9897,-2.0454,1.188;.22,-2.9634,2.2237;2.1393,-1.8548,.1747;2.2576,-.8811,.1354;1.9155,-2.1018,-.7399;-.8075,3.0951,1.5191;.0801,2.9569,1.8917;-1.397,2.5901,2.0986;-2.1875,.9481,2.9041;-2.2444,.3272,2.1412;-3.0191,.889,3.3763;-1.2424,-1.5174,-3.1583;-.3497,-1.8426,-2.9529;-1.1209,-.5641,-3.2958;1.6952,2.0847,2.4544;2.2838,2.5121,3.0787;1.2895,1.3115,2.933;-3.0052,-1.8675,-1.2191;-2.3627,-1.7507,-1.9669;-3.2516,-2.7929,-1.2211;-.5109,1.2372,-3.0715;-.634,1.359,-2.0965;-.9363,1.9792,-3.504;2.2125,.472,-2.9409;2.4421,.7863,-2.0532;-1.1726,-1.3097,1.1525;1.3544,.8852,-3.1387;-2.3851,-1.1753,.128; 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 1301.6916263179 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 2.765e-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 0.022 sec Total time needed 0.037 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:-1.8708,-.7002,.8332;1.9988,-2.6122,-3.1502;2.2516,1.3566,.7294;-.5923,1.3175,-.447;-1.0743,.5613,-.0383;.4477,.1004,3.6496;.4779,-.7087,3.1085;-.73,2.0809,.1716;-.4809,.3805,3.6141;1.4988,-2.0364,-2.5686;1.8195,-1.1107,-2.7558;2.0692,.8618,-.0858;1.1051,.9933,-.2238;.2334,-2.0769,1.8592;.9897,-2.0454,1.188;.22,-2.9634,2.2237;2.1393,-1.8548,.1747;2.2576,-.8811,.1354;1.9155,-2.1018,-.7399;-.8075,3.0951,1.5191;.0801,2.9569,1.8917;-1.397,2.5901,2.0986;-2.1875,.9481,2.9041;-2.2444,.3272,2.1412;-3.0191,.889,3.3763;-1.2424,-1.5174,-3.1583;-.3497,-1.8426,-2.9529;-1.1209,-.5641,-3.2958;1.6952,2.0847,2.4544;2.2838,2.5121,3.0787;1.2895,1.3115,2.933;-3.0052,-1.8675,-1.2191;-2.3627,-1.7507,-1.9669;-3.2516,-2.7929,-1.2211;-.5109,1.2372,-3.0715;-.634,1.359,-2.0965;-.9363,1.9792,-3.504;2.2125,.472,-2.9409;2.4421,.7863,-2.0532;-1.1726,-1.3097,1.1525;1.3544,.8852,-3.1387;-2.3851,-1.1753,.128; -1068.00000075 1301.69162632 -2369.69162707 -4069.77547707 1700.08385001 -2129.42863768 1061.42863693 2.00619106 70.000033694057 70.000033694057 140.000067388114 -70.156496508336 -6.268613315197 -76.425109823533 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 -530.5321 -530.4233 -530.4075 -530.3915 -530.2553 -530.1066 -530.0875 -529.9699 -529.9229 -529.9158 -529.8842 -529.8290 -529.7347 -529.6796 -30.7291 -30.5640 -30.4788 -30.3903 -30.3422 -30.1720 -30.1168 -29.9047 -29.8394 -29.7420 -29.6864 -29.5075 -29.3812 -29.3484 -16.7514 -16.5674 -16.5049 -16.3188 -16.2795 -16.1969 -15.9839 -15.9332 -15.9243 -15.7512 -15.6628 -15.6016 -15.5790 -15.5467 -13.7177 -13.5199 -13.1243 -12.9155 -12.8169 -12.7224 -12.1952 -12.1285 -12.0854 -11.9663 -11.7266 -11.5197 -11.3563 -10.9502 -10.3739 -10.3128 -10.2609 -10.1445 -10.1040 -10.0452 -9.9883 -9.8414 -9.8221 -9.7922 -9.7698 -9.6012 -9.5815 -9.5390 2.4123 3.1433 3.6036 3.6545 3.8842 4.0825 4.9043 5.3963 5.9679 6.0405 6.2079 6.4300 6.9224 7.3954 8.1572 8.3895 8.4838 8.6136 8.9628 9.1193 9.1928 9.3818 9.6329 9.7189 9.9506 10.0157 10.3506 10.6255 21.5260 22.2280 22.3611 22.7285 22.8486 23.1014 23.2663 23.3845 23.5792 23.9482 24.1108 24.2193 24.4834 24.6244 24.6801 24.9727 25.1944 25.4720 25.5395 25.9516 26.1050 26.4981 26.5938 27.0472 27.1086 27.1963 27.4969 27.7020 27.8530 28.2844 28.4155 28.6672 28.9478 29.0652 29.3704 29.5548 29.8264 30.0071 30.2370 30.3572 30.7940 30.9610 31.2239 31.5811 31.6794 32.1761 32.2643 32.2767 32.6096 32.7079 32.8966 33.0934 33.4377 33.5240 33.5833 34.0978 34.3215 34.4965 35.3663 35.4622 36.7751 37.0270 37.4938 37.7620 37.9806 38.2394 38.7783 38.8427 39.7485 40.2418 46.5543 46.7523 47.7870 48.1081 48.1748 48.1878 48.2249 48.2876 48.3017 48.3509 48.3928 48.4303 48.4803 48.5016 48.5747 48.5996 48.6323 48.6574 48.6963 48.7154 48.7885 48.8029 48.8497 48.9681 48.9900 49.0249 49.0534 49.0981 49.1665 49.1891 49.2658 49.2818 49.4540 49.7773 49.9496 50.3439 50.6046 50.7730 50.9378 51.0499 51.7899 52.2906 53.0396 53.2983 53.5811 53.6585 53.7448 53.8990 54.0890 54.2001 54.6349 54.7574 54.8658 55.1539 55.5459 56.0477 67.4342 67.4869 68.3023 68.5651 69.2498 69.7208 69.7742 69.8817 69.9243 70.0561 70.2193 70.3741 71.9548 72.9410 73.5557 73.6410 73.9570 74.2914 74.5202 74.9820 75.1331 75.5716 75.6901 75.8446 76.1452 76.5931 77.4543 77.9143 686.9101 687.2655 690.5376 690.9560 691.7384 692.1291 693.3974 694.3820 694.9935 695.6531 695.9600 696.5501 696.7889 697.4825 -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 -0.943163 0.428366 0.453296 -0.941323 0.461368 -0.898562 0.448582 0.464663 0.441509 -0.882032 0.460141 -0.917157 0.448678 -0.894017 0.475895 0.428114 -0.911571 0.453693 0.448022 -0.882068 0.441596 0.439150 -0.880495 0.467731 0.428787 -0.902194 0.445161 0.445618 -0.887970 0.425887 0.462191 -0.883330 0.465341 0.417224 -0.883028 0.474015 0.429560 -0.884264 0.450258 0.460800 0.448151 0.477375 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 8.9432 0.5716 0.5467 8.9413 0.5386 8.8986 0.5514 0.5353 0.5585 8.8820 0.5399 8.9172 0.5513 8.8940 0.5241 0.5719 8.9116 0.5463 0.5520 8.8821 0.5584 0.5608 8.8805 0.5323 0.5712 8.9022 0.5548 0.5544 8.8880 0.5741 0.5378 8.8833 0.5347 0.5828 8.8830 0.5260 0.5704 8.8843 0.5497 0.5392 0.5518 0.5226 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 -0.9432 0.4284 0.4533 -0.9413 0.4614 -0.8986 0.4486 0.4647 0.4415 -0.8820 0.4601 -0.9172 0.4487 -0.8940 0.4759 0.4281 -0.9116 0.4537 0.4480 -0.8821 0.4416 0.4392 -0.8805 0.4677 0.4288 -0.9022 0.4452 0.4456 -0.8880 0.4259 0.4622 -0.8833 0.4653 0.4172 -0.8830 0.4740 0.4296 -0.8843 0.4503 0.4608 0.4482 0.4774 1.6447 0.7978 0.8119 1.6465 0.8138 1.6501 0.8187 0.8140 0.8218 1.6775 0.8154 1.6551 0.8232 1.6698 0.7985 0.7984 1.6449 0.8177 0.8189 1.6695 0.8236 0.8203 1.6709 0.8013 0.7987 1.6440 0.8204 0.8184 1.6651 0.8005 0.8132 1.6475 0.8098 0.8065 1.6774 0.7948 0.7981 1.6720 0.8091 0.8093 0.8169 0.8021 1.6447 0.7978 0.8119 1.6465 0.8138 1.6501 0.8187 0.8140 0.8218 1.6775 0.8154 1.6551 0.8232 1.6698 0.7985 0.7984 1.6449 0.8177 0.8189 1.6695 0.8236 0.8203 1.6709 0.8013 0.7987 1.6440 0.8204 0.8184 1.6651 0.8005 0.8132 1.6475 0.8098 0.8065 1.6774 0.7948 0.7981 1.6720 0.8091 0.8093 0.8169 0.8021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1641 0.1464 0.6602 0.6169 0.7961 0.7110 0.6439 0.6281 0.1548 0.1561 0.7000 0.7163 0.1886 0.1183 0.1849 0.1049 0.6143 0.1164 0.1120 0.1965 0.6609 0.1462 0.5750 0.7946 0.1418 0.2207 0.6711 0.7025 0.7112 0.7294 0.1112 0.6483 0.7955 0.7089 0.7123 0.1780 0.1063 0.7979 0.6203 0.6300 0.8049 0.1806 0.6319 0.7945 0.1106 0.7240 0.7057 0 4 0 23 0 39 0 41 1 9 2 11 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018780646 -1067.880457106272 -0.69248 0.06912 -0.62336 -0.84672 0.10668 -0.74005 0.85543 -0.20024 0.65519 1.16856 2.97024 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.8704,-.6999,.8328;1.9986,-2.6123,-3.1502;2.252,1.3565,.7296;-.5922,1.3177,-.4472;-1.0731,.5608,-.0385;.4478,.1004,3.6496;.478,-.7087,3.1084;-.7311,2.0809,.1714;-.4808,.3803,3.6145;1.4987,-2.0365,-2.5684;1.8191,-1.1108,-2.7558;2.0694,.8623,-.086;1.1051,.9934,-.2232;.2333,-2.077,1.8593;.9896,-2.0452,1.1881;.2204,-2.9636,2.224;2.1393,-1.8546,.1749;2.2574,-.8809,.1353;1.9157,-2.1019,-.7396;-.8077,3.0951,1.5193;.0799,2.9563,1.8917;-1.3974,2.5901,2.0986;-2.1873,.9478,2.9042;-2.2446,.3282,2.1404;-3.019,.8887,3.3762;-1.2427,-1.5172,-3.1584;-.3499,-1.8424,-2.9531;-1.121,-.564,-3.2963;1.6953,2.0847,2.4545;2.2837,2.5122,3.0788;1.2898,1.3114,2.9332;-3.0053,-1.8675,-1.2191;-2.3629,-1.7506,-1.9669;-3.2519,-2.7928,-1.2214;-.5108,1.2373,-3.0717;-.6342,1.3589,-2.0967;-.9363,1.9791,-3.5042;2.2126,.4719,-2.941;2.4424,.7863,-2.0533;-1.1731,-1.3097,1.1536;1.3545,.8853,-3.1386;-2.3847,-1.1757,.128; 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 1301.6780096627 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 2.765e-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 0.063 sec Total time needed 0.078 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:-1.8704,-.6999,.8328;1.9986,-2.6123,-3.1502;2.252,1.3565,.7296;-.5922,1.3177,-.4472;-1.0731,.5608,-.0385;.4478,.1004,3.6496;.478,-.7087,3.1084;-.7311,2.0809,.1714;-.4808,.3803,3.6145;1.4987,-2.0365,-2.5684;1.8191,-1.1108,-2.7558;2.0694,.8623,-.086;1.1051,.9934,-.2232;.2333,-2.077,1.8593;.9896,-2.0452,1.1881;.2204,-2.9636,2.224;2.1393,-1.8546,.1749;2.2574,-.8809,.1353;1.9157,-2.1019,-.7396;-.8077,3.0951,1.5193;.0799,2.9563,1.8917;-1.3974,2.5901,2.0986;-2.1873,.9478,2.9042;-2.2446,.3282,2.1404;-3.019,.8887,3.3762;-1.2427,-1.5172,-3.1584;-.3499,-1.8424,-2.9531;-1.121,-.564,-3.2963;1.6953,2.0847,2.4545;2.2837,2.5122,3.0788;1.2898,1.3114,2.9332;-3.0053,-1.8675,-1.2191;-2.3629,-1.7506,-1.9669;-3.2519,-2.7928,-1.2214;-.5108,1.2373,-3.0717;-.6342,1.3589,-2.0967;-.9363,1.9791,-3.5042;2.2126,.4719,-2.941;2.4424,.7863,-2.0533;-1.1731,-1.3097,1.1536;1.3545,.8853,-3.1386;-2.3847,-1.1757,.128; -1067.99998149 1301.67800966 -2369.67799115 -4069.74834262 1700.07035147 -2129.42857915 1061.42859766 2.00619107 70.000032446194 70.000032446194 140.000064892388 -70.156535652521 -6.268606506379 -76.425142158900 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 -530.5359 -530.4264 -530.4065 -530.3902 -530.2542 -530.1085 -530.0862 -529.9688 -529.9201 -529.9156 -529.8831 -529.8273 -529.7324 -529.6810 -30.7298 -30.5641 -30.4789 -30.3906 -30.3425 -30.1721 -30.1163 -29.9042 -29.8393 -29.7417 -29.6863 -29.5075 -29.3816 -29.3481 -16.7532 -16.5664 -16.5056 -16.3186 -16.2796 -16.1977 -15.9831 -15.9327 -15.9235 -15.7513 -15.6628 -15.6009 -15.5787 -15.5470 -13.7189 -13.5190 -13.1241 -12.9155 -12.8162 -12.7232 -12.1954 -12.1285 -12.0850 -11.9656 -11.7263 -11.5199 -11.3562 -10.9500 -10.3760 -10.3136 -10.2603 -10.1446 -10.1038 -10.0458 -9.9881 -9.8409 -9.8212 -9.7918 -9.7694 -9.6006 -9.5810 -9.5394 2.4121 3.1431 3.6035 3.6548 3.8842 4.0831 4.9048 5.3961 5.9677 6.0404 6.2078 6.4297 6.9221 7.3952 8.1573 8.3888 8.4837 8.6132 8.9622 9.1177 9.1920 9.3818 9.6328 9.7184 9.9508 10.0170 10.3495 10.6248 21.5270 22.2270 22.3616 22.7285 22.8486 23.1024 23.2653 23.3848 23.5795 23.9488 24.1104 24.2194 24.4838 24.6237 24.6801 24.9741 25.1950 25.4722 25.5400 25.9521 26.1049 26.4983 26.5930 27.0484 27.1084 27.1968 27.4968 27.7027 27.8523 28.2842 28.4154 28.6662 28.9475 29.0645 29.3704 29.5548 29.8260 30.0056 30.2366 30.3572 30.7938 30.9607 31.2237 31.5808 31.6800 32.1756 32.2646 32.2766 32.6089 32.7066 32.8970 33.0925 33.4373 33.5233 33.5832 34.0978 34.3217 34.4974 35.3652 35.4627 36.7757 37.0262 37.4935 37.7610 37.9803 38.2377 38.7783 38.8437 39.7497 40.2396 46.5547 46.7522 47.7868 48.1083 48.1741 48.1882 48.2250 48.2872 48.2993 48.3508 48.3927 48.4302 48.4799 48.5021 48.5743 48.6002 48.6325 48.6573 48.6961 48.7159 48.7889 48.8031 48.8499 48.9681 48.9903 49.0257 49.0537 49.0980 49.1665 49.1892 49.2664 49.2812 49.4545 49.7771 49.9488 50.3444 50.6045 50.7728 50.9388 51.0492 51.7890 52.2906 53.0391 53.2985 53.5805 53.6588 53.7445 53.8983 54.0890 54.2013 54.6338 54.7570 54.8651 55.1544 55.5441 56.0483 67.4350 67.4876 68.3009 68.5633 69.2495 69.7166 69.7767 69.8811 69.9247 70.0573 70.2202 70.3739 71.9561 72.9382 73.5569 73.6446 73.9484 74.2914 74.5175 74.9810 75.1329 75.5686 75.6887 75.8421 76.1445 76.5943 77.4532 77.9129 686.9093 687.2653 690.5369 690.9552 691.7388 692.1253 693.3977 694.3808 694.9937 695.6533 695.9589 696.5498 696.7888 697.4822 -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 -0.943161 0.428359 0.453289 -0.941296 0.461362 -0.898566 0.448564 0.464658 0.441530 -0.882028 0.460127 -0.917148 0.448684 -0.894041 0.475899 0.428132 -0.911541 0.453666 0.448019 -0.882069 0.441610 0.439119 -0.880479 0.467712 0.428793 -0.902181 0.445163 0.445610 -0.887961 0.425878 0.462191 -0.883312 0.465338 0.417209 -0.883028 0.474012 0.429550 -0.884275 0.450270 0.460809 0.448160 0.477374 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 8.9432 0.5716 0.5467 8.9413 0.5386 8.8986 0.5514 0.5353 0.5585 8.8820 0.5399 8.9171 0.5513 8.8940 0.5241 0.5719 8.9115 0.5463 0.5520 8.8821 0.5584 0.5609 8.8805 0.5323 0.5712 8.9022 0.5548 0.5544 8.8880 0.5741 0.5378 8.8833 0.5347 0.5828 8.8830 0.5260 0.5704 8.8843 0.5497 0.5392 0.5518 0.5226 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 -0.9432 0.4284 0.4533 -0.9413 0.4614 -0.8986 0.4486 0.4647 0.4415 -0.8820 0.4601 -0.9171 0.4487 -0.8940 0.4759 0.4281 -0.9115 0.4537 0.4480 -0.8821 0.4416 0.4391 -0.8805 0.4677 0.4288 -0.9022 0.4452 0.4456 -0.8880 0.4259 0.4622 -0.8833 0.4653 0.4172 -0.8830 0.4740 0.4296 -0.8843 0.4503 0.4608 0.4482 0.4774 1.6447 0.7978 0.8119 1.6466 0.8138 1.6500 0.8187 0.8140 0.8218 1.6775 0.8154 1.6551 0.8232 1.6698 0.7985 0.7984 1.6449 0.8177 0.8189 1.6695 0.8236 0.8203 1.6709 0.8013 0.7987 1.6440 0.8204 0.8184 1.6651 0.8005 0.8132 1.6475 0.8098 0.8065 1.6774 0.7948 0.7981 1.6720 0.8091 0.8093 0.8168 0.8021 1.6447 0.7978 0.8119 1.6466 0.8138 1.6500 0.8187 0.8140 0.8218 1.6775 0.8154 1.6551 0.8232 1.6698 0.7985 0.7984 1.6449 0.8177 0.8189 1.6695 0.8236 0.8203 1.6709 0.8013 0.7987 1.6440 0.8204 0.8184 1.6651 0.8005 0.8132 1.6475 0.8098 0.8065 1.6774 0.7948 0.7981 1.6720 0.8091 0.8093 0.8168 0.8021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1641 0.1463 0.6603 0.6169 0.7961 0.7110 0.6439 0.6282 0.1548 0.1561 0.7000 0.7163 0.1885 0.1183 0.1848 0.1049 0.6143 0.1164 0.1120 0.1965 0.6609 0.1462 0.5750 0.7946 0.1418 0.2207 0.6712 0.7026 0.7112 0.7295 0.1112 0.6484 0.7955 0.7089 0.7123 0.1780 0.1063 0.7979 0.6203 0.6300 0.8049 0.1806 0.6319 0.7945 0.1106 0.7240 0.7057 0 4 0 23 0 39 0 41 1 9 2 11 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018780213 -1067.880443291659 -0.69409 0.06908 -0.62501 -0.84823 0.10665 -0.74158 0.85545 -0.20021 0.65523 1.17043 2.97500 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.87,-.6999,.8325;1.9981,-2.6124,-3.1501;2.2518,1.3567,.7296;-.5922,1.3178,-.4474;-1.0729,.5609,-.0385;.4478,.1005,3.6499;.4783,-.7086,3.1088;-.7303,2.0809,.1714;-.4807,.3807,3.6138;1.4983,-2.0364,-2.5684;1.8193,-1.1108,-2.7556;2.0695,.862,-.0858;1.1054,.9937,-.2239;.2335,-2.0769,1.8596;.9899,-2.0453,1.1885;.2201,-2.9635,2.224;2.1393,-1.8547,.175;2.2576,-.881,.1357;1.9155,-2.1016,-.7396;-.8077,3.0953,1.5193;.0796,2.9564,1.8923;-1.3977,2.5896,2.0977;-2.1878,.9483,2.9038;-2.2441,.3267,2.1416;-3.0191,.8884,3.3763;-1.243,-1.5172,-3.1586;-.3502,-1.8426,-2.9538;-1.1212,-.5639,-3.296;1.6955,2.0847,2.4546;2.2835,2.5123,3.0791;1.2898,1.3114,2.933;-3.0054,-1.8675,-1.2191;-2.3632,-1.7506,-1.9671;-3.252,-2.7928,-1.2214;-.511,1.2373,-3.0719;-.6339,1.3591,-2.0969;-.9361,1.9793,-3.5044;2.2126,.4719,-2.941;2.4423,.7863,-2.0533;-1.1732,-1.3099,1.1539;1.3545,.8852,-3.1388;-2.3845,-1.1757,.1279; 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 1301.6526125081 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 2.766e-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 0.013 sec Total time needed 0.028 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:-1.87,-.6999,.8325;1.9981,-2.6124,-3.1501;2.2518,1.3567,.7296;-.5922,1.3178,-.4474;-1.0729,.5609,-.0385;.4478,.1005,3.6499;.4783,-.7086,3.1088;-.7303,2.0809,.1714;-.4807,.3807,3.6138;1.4983,-2.0364,-2.5684;1.8193,-1.1108,-2.7556;2.0695,.862,-.0858;1.1054,.9937,-.2239;.2335,-2.0769,1.8596;.9899,-2.0453,1.1885;.2201,-2.9635,2.224;2.1393,-1.8547,.175;2.2576,-.881,.1357;1.9155,-2.1016,-.7396;-.8077,3.0953,1.5193;.0796,2.9564,1.8923;-1.3977,2.5896,2.0977;-2.1878,.9483,2.9038;-2.2441,.3267,2.1416;-3.0191,.8884,3.3763;-1.243,-1.5172,-3.1586;-.3502,-1.8426,-2.9538;-1.1212,-.5639,-3.296;1.6955,2.0847,2.4546;2.2835,2.5123,3.0791;1.2898,1.3114,2.933;-3.0054,-1.8675,-1.2191;-2.3632,-1.7506,-1.9671;-3.252,-2.7928,-1.2214;-.511,1.2373,-3.0719;-.6339,1.3591,-2.0969;-.9361,1.9793,-3.5044;2.2126,.4719,-2.941;2.4423,.7863,-2.0533;-1.1732,-1.3099,1.1539;1.3545,.8852,-3.1388;-2.3845,-1.1757,.1279; -1067.99997814 1301.65261251 -2369.65259064 -4069.69583800 1700.04324736 -2129.42860482 1061.42862669 2.00619104 70.000033164470 70.000033164470 140.000066328941 -70.156526729998 -6.268595199561 -76.425121929559 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 -530.5352 -530.4253 -530.4066 -530.3912 -530.2546 -530.1084 -530.0865 -529.9704 -529.9215 -529.9165 -529.8860 -529.8277 -529.7343 -529.6786 -30.7302 -30.5645 -30.4792 -30.3910 -30.3432 -30.1723 -30.1167 -29.9048 -29.8399 -29.7423 -29.6879 -29.5074 -29.3816 -29.3485 -16.7538 -16.5665 -16.5059 -16.3188 -16.2803 -16.1983 -15.9843 -15.9330 -15.9237 -15.7525 -15.6629 -15.6012 -15.5791 -15.5459 -13.7187 -13.5192 -13.1249 -12.9160 -12.8163 -12.7241 -12.1951 -12.1286 -12.0855 -11.9658 -11.7272 -11.5204 -11.3567 -10.9506 -10.3758 -10.3140 -10.2607 -10.1451 -10.1042 -10.0466 -9.9876 -9.8418 -9.8225 -9.7925 -9.7712 -9.6010 -9.5813 -9.5382 2.4114 3.1426 3.6028 3.6545 3.8840 4.0830 4.9041 5.3963 5.9661 6.0410 6.2077 6.4292 6.9221 7.3947 8.1568 8.3892 8.4823 8.6131 8.9620 9.1181 9.1910 9.3812 9.6321 9.7177 9.9510 10.0171 10.3495 10.6243 21.5272 22.2287 22.3621 22.7297 22.8489 23.1028 23.2661 23.3836 23.5792 23.9483 24.1111 24.2193 24.4834 24.6232 24.6807 24.9738 25.1952 25.4721 25.5404 25.9514 26.1054 26.4985 26.5934 27.0475 27.1082 27.1973 27.4973 27.7023 27.8535 28.2839 28.4153 28.6666 28.9467 29.0653 29.3697 29.5538 29.8256 30.0047 30.2369 30.3571 30.7928 30.9591 31.2231 31.5802 31.6793 32.1757 32.2642 32.2753 32.6074 32.7063 32.8968 33.0921 33.4371 33.5223 33.5803 34.1003 34.3209 34.4964 35.3633 35.4623 36.7755 37.0298 37.4926 37.7634 37.9798 38.2405 38.7783 38.8437 39.7523 40.2398 46.5542 46.7508 47.7867 48.1079 48.1737 48.1881 48.2251 48.2867 48.2990 48.3506 48.3918 48.4293 48.4790 48.5018 48.5739 48.5994 48.6320 48.6568 48.6951 48.7156 48.7889 48.8026 48.8490 48.9673 48.9896 49.0250 49.0524 49.0979 49.1668 49.1892 49.2657 49.2807 49.4539 49.7777 49.9501 50.3437 50.6044 50.7730 50.9390 51.0488 51.7884 52.2906 53.0390 53.2975 53.5802 53.6583 53.7450 53.8991 54.0895 54.2007 54.6344 54.7565 54.8669 55.1542 55.5451 56.0480 67.4379 67.4853 68.2999 68.5654 69.2489 69.7184 69.7769 69.8807 69.9250 70.0568 70.2196 70.3736 71.9545 72.9439 73.5541 73.6400 73.9541 74.2889 74.5192 74.9816 75.1316 75.5690 75.6852 75.8404 76.1414 76.5976 77.4515 77.9132 686.9093 687.2647 690.5377 690.9555 691.7382 692.1270 693.3994 694.3811 694.9919 695.6520 695.9583 696.5483 696.7875 697.4831 -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 -0.943140 0.428352 0.453300 -0.941322 0.461413 -0.898522 0.448556 0.464639 0.441482 -0.882016 0.460127 -0.917151 0.448659 -0.894041 0.475913 0.428122 -0.911556 0.453674 0.448022 -0.882077 0.441574 0.439146 -0.880464 0.467691 0.428807 -0.902188 0.445149 0.445622 -0.887947 0.425889 0.462170 -0.883313 0.465346 0.417206 -0.883026 0.474018 0.429551 -0.884247 0.450261 0.460792 0.448146 0.477382 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 8.9431 0.5716 0.5467 8.9413 0.5386 8.8985 0.5514 0.5354 0.5585 8.8820 0.5399 8.9172 0.5513 8.8940 0.5241 0.5719 8.9116 0.5463 0.5520 8.8821 0.5584 0.5609 8.8805 0.5323 0.5712 8.9022 0.5549 0.5544 8.8879 0.5741 0.5378 8.8833 0.5347 0.5828 8.8830 0.5260 0.5704 8.8842 0.5497 0.5392 0.5519 0.5226 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 -0.9431 0.4284 0.4533 -0.9413 0.4614 -0.8985 0.4486 0.4646 0.4415 -0.8820 0.4601 -0.9172 0.4487 -0.8940 0.4759 0.4281 -0.9116 0.4537 0.4480 -0.8821 0.4416 0.4391 -0.8805 0.4677 0.4288 -0.9022 0.4451 0.4456 -0.8879 0.4259 0.4622 -0.8833 0.4653 0.4172 -0.8830 0.4740 0.4296 -0.8842 0.4503 0.4608 0.4481 0.4774 1.6447 0.7978 0.8119 1.6466 0.8137 1.6501 0.8187 0.8141 0.8218 1.6775 0.8154 1.6551 0.8232 1.6698 0.7985 0.7984 1.6449 0.8177 0.8189 1.6695 0.8236 0.8203 1.6710 0.8014 0.7987 1.6440 0.8204 0.8184 1.6651 0.8005 0.8132 1.6475 0.8098 0.8065 1.6774 0.7948 0.7981 1.6720 0.8091 0.8093 0.8169 0.8021 1.6447 0.7978 0.8119 1.6466 0.8137 1.6501 0.8187 0.8141 0.8218 1.6775 0.8154 1.6551 0.8232 1.6698 0.7985 0.7984 1.6449 0.8177 0.8189 1.6695 0.8236 0.8203 1.6710 0.8014 0.7987 1.6440 0.8204 0.8184 1.6651 0.8005 0.8132 1.6475 0.8098 0.8065 1.6774 0.7948 0.7981 1.6720 0.8091 0.8093 0.8169 0.8021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1641 0.1464 0.6603 0.6169 0.7961 0.7110 0.6439 0.6282 0.1548 0.1561 0.7000 0.7163 0.1885 0.1183 0.1848 0.1049 0.6143 0.1164 0.1120 0.1965 0.6609 0.1462 0.5750 0.7946 0.1418 0.2207 0.6711 0.7026 0.7113 0.7294 0.1112 0.6484 0.7955 0.7089 0.7123 0.1780 0.1063 0.7979 0.6203 0.6300 0.8049 0.1806 0.6319 0.7945 0.1106 0.7240 0.7057 0 4 0 23 0 39 0 41 1 9 2 11 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018779527 -1067.880445503375 -0.69288 0.06900 -0.62388 -0.85029 0.10675 -0.74354 0.85676 -0.20035 0.65641 1.17173 2.97831 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.87,-.6999,.8325;1.9981,-2.6124,-3.1501;2.2518,1.3567,.7296;-.5922,1.3178,-.4474;-1.0729,.5609,-.0385;.4478,.1005,3.6499;.4783,-.7086,3.1088;-.7303,2.0809,.1714;-.4807,.3807,3.6138;1.4983,-2.0364,-2.5684;1.8193,-1.1108,-2.7556;2.0695,.862,-.0858;1.1054,.9937,-.2239;.2335,-2.0769,1.8596;.9899,-2.0453,1.1885;.2201,-2.9635,2.224;2.1393,-1.8547,.175;2.2576,-.881,.1357;1.9155,-2.1016,-.7396;-.8077,3.0953,1.5193;.0796,2.9564,1.8923;-1.3977,2.5896,2.0977;-2.1878,.9483,2.9038;-2.2441,.3267,2.1416;-3.0191,.8884,3.3763;-1.243,-1.5172,-3.1586;-.3502,-1.8426,-2.9538;-1.1212,-.5639,-3.296;1.6955,2.0847,2.4546;2.2835,2.5123,3.0791;1.2898,1.3114,2.933;-3.0054,-1.8675,-1.2191;-2.3632,-1.7506,-1.9671;-3.252,-2.7928,-1.2214;-.511,1.2373,-3.0719;-.6339,1.3591,-2.0969;-.9361,1.9793,-3.5044;2.2126,.4719,-2.941;2.4423,.7863,-2.0533;-1.1732,-1.3099,1.1539;1.3545,.8852,-3.1388;-2.3845,-1.1757,.1279; 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 1301.6526125081 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 2.766e-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 0.062 sec Total time needed 0.078 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:-1.87,-.6999,.8325;1.9981,-2.6124,-3.1501;2.2518,1.3567,.7296;-.5922,1.3178,-.4474;-1.0729,.5609,-.0385;.4478,.1005,3.6499;.4783,-.7086,3.1088;-.7303,2.0809,.1714;-.4807,.3807,3.6138;1.4983,-2.0364,-2.5684;1.8193,-1.1108,-2.7556;2.0695,.862,-.0858;1.1054,.9937,-.2239;.2335,-2.0769,1.8596;.9899,-2.0453,1.1885;.2201,-2.9635,2.224;2.1393,-1.8547,.175;2.2576,-.881,.1357;1.9155,-2.1016,-.7396;-.8077,3.0953,1.5193;.0796,2.9564,1.8923;-1.3977,2.5896,2.0977;-2.1878,.9483,2.9038;-2.2441,.3267,2.1416;-3.0191,.8884,3.3763;-1.243,-1.5172,-3.1586;-.3502,-1.8426,-2.9538;-1.1212,-.5639,-3.296;1.6955,2.0847,2.4546;2.2835,2.5123,3.0791;1.2898,1.3114,2.933;-3.0054,-1.8675,-1.2191;-2.3632,-1.7506,-1.9671;-3.252,-2.7928,-1.2214;-.511,1.2373,-3.0719;-.6339,1.3591,-2.0969;-.9361,1.9793,-3.5044;2.2126,.4719,-2.941;2.4423,.7863,-2.0533;-1.1732,-1.3099,1.1539;1.3545,.8852,-3.1388;-2.3845,-1.1757,.1279; -1067.99997835 1301.65261251 -2369.65259086 -4069.69595250 1700.04336164 -2129.42869689 1061.42871854 2.00619096 70.000033172958 70.000033172958 140.000066345916 -70.156534794056 -6.268595159037 -76.425129953093 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 -530.5360 -530.4268 -530.4066 -530.3908 -530.2544 -530.1086 -530.0860 -529.9701 -529.9204 -529.9161 -529.8855 -529.8274 -529.7327 -529.6801 -30.7302 -30.5645 -30.4793 -30.3910 -30.3430 -30.1723 -30.1166 -29.9046 -29.8398 -29.7421 -29.6875 -29.5074 -29.3817 -29.3483 -16.7539 -16.5666 -16.5059 -16.3187 -16.2800 -16.1983 -15.9839 -15.9329 -15.9237 -15.7520 -15.6628 -15.6009 -15.5789 -15.5465 -13.7187 -13.5191 -13.1247 -12.9160 -12.8162 -12.7242 -12.1951 -12.1284 -12.0853 -11.9658 -11.7271 -11.5202 -11.3568 -10.9506 -10.3759 -10.3142 -10.2608 -10.1450 -10.1041 -10.0466 -9.9875 -9.8415 -9.8222 -9.7923 -9.7708 -9.6008 -9.5811 -9.5388 2.4116 3.1426 3.6030 3.6545 3.8840 4.0830 4.9043 5.3964 5.9664 6.0409 6.2077 6.4293 6.9221 7.3948 8.1571 8.3891 8.4827 8.6130 8.9622 9.1181 9.1910 9.3812 9.6323 9.7179 9.9510 10.0171 10.3494 10.6243 21.5272 22.2288 22.3621 22.7297 22.8489 23.1028 23.2663 23.3840 23.5793 23.9484 24.1111 24.2193 24.4833 24.6235 24.6807 24.9739 25.1953 25.4720 25.5405 25.9516 26.1054 26.4985 26.5935 27.0477 27.1084 27.1975 27.4972 27.7024 27.8534 28.2839 28.4153 28.6667 28.9470 29.0653 29.3699 29.5539 29.8256 30.0047 30.2370 30.3572 30.7928 30.9593 31.2231 31.5804 31.6794 32.1757 32.2643 32.2754 32.6073 32.7063 32.8967 33.0922 33.4370 33.5223 33.5806 34.1003 34.3211 34.4965 35.3634 35.4624 36.7757 37.0300 37.4927 37.7632 37.9800 38.2406 38.7783 38.8438 39.7524 40.2398 46.5542 46.7509 47.7866 48.1080 48.1737 48.1882 48.2251 48.2868 48.2991 48.3507 48.3920 48.4293 48.4790 48.5019 48.5739 48.5995 48.6320 48.6570 48.6952 48.7158 48.7890 48.8028 48.8491 48.9674 48.9897 49.0251 49.0527 49.0980 49.1666 49.1892 49.2658 49.2809 49.4540 49.7775 49.9501 50.3440 50.6046 50.7731 50.9392 51.0490 51.7885 52.2908 53.0391 53.2973 53.5803 53.6584 53.7450 53.8992 54.0896 54.2009 54.6344 54.7565 54.8669 55.1542 55.5451 56.0482 67.4379 67.4856 68.3004 68.5649 69.2490 69.7184 69.7770 69.8808 69.9251 70.0569 70.2197 70.3736 71.9544 72.9439 73.5544 73.6401 73.9541 74.2894 74.5187 74.9817 75.1317 75.5693 75.6852 75.8404 76.1418 76.5976 77.4514 77.9132 686.9094 687.2647 690.5377 690.9556 691.7384 692.1267 693.3996 694.3810 694.9920 695.6523 695.9580 696.5488 696.7877 697.4833 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 -0.943137 0.428351 0.453302 -0.941319 0.461424 -0.898507 0.448558 0.464627 0.441457 -0.882006 0.460123 -0.917156 0.448657 -0.894050 0.475918 0.428124 -0.911545 0.453676 0.448013 -0.882064 0.441554 0.439160 -0.880463 0.467678 0.428815 -0.902194 0.445149 0.445627 -0.887941 0.425893 0.462162 -0.883305 0.465345 0.417204 -0.883024 0.474018 0.429552 -0.884242 0.450255 0.460789 0.448141 0.477381 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 8.9431 0.5716 0.5467 8.9413 0.5386 8.8985 0.5514 0.5354 0.5585 8.8820 0.5399 8.9172 0.5513 8.8941 0.5241 0.5719 8.9115 0.5463 0.5520 8.8821 0.5584 0.5608 8.8805 0.5323 0.5712 8.9022 0.5549 0.5544 8.8879 0.5741 0.5378 8.8833 0.5347 0.5828 8.8830 0.5260 0.5704 8.8842 0.5497 0.5392 0.5519 0.5226 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 -0.9431 0.4284 0.4533 -0.9413 0.4614 -0.8985 0.4486 0.4646 0.4415 -0.8820 0.4601 -0.9172 0.4487 -0.8941 0.4759 0.4281 -0.9115 0.4537 0.4480 -0.8821 0.4416 0.4392 -0.8805 0.4677 0.4288 -0.9022 0.4451 0.4456 -0.8879 0.4259 0.4622 -0.8833 0.4653 0.4172 -0.8830 0.4740 0.4296 -0.8842 0.4503 0.4608 0.4481 0.4774 1.6447 0.7978 0.8119 1.6466 0.8137 1.6501 0.8187 0.8141 0.8219 1.6775 0.8154 1.6551 0.8232 1.6698 0.7985 0.7984 1.6449 0.8177 0.8189 1.6695 0.8236 0.8203 1.6710 0.8014 0.7987 1.6440 0.8204 0.8184 1.6651 0.8004 0.8132 1.6475 0.8098 0.8065 1.6774 0.7948 0.7981 1.6720 0.8091 0.8093 0.8169 0.8021 1.6447 0.7978 0.8119 1.6466 0.8137 1.6501 0.8187 0.8141 0.8219 1.6775 0.8154 1.6551 0.8232 1.6698 0.7985 0.7984 1.6449 0.8177 0.8189 1.6695 0.8236 0.8203 1.6710 0.8014 0.7987 1.6440 0.8204 0.8184 1.6651 0.8004 0.8132 1.6475 0.8098 0.8065 1.6774 0.7948 0.7981 1.6720 0.8091 0.8093 0.8169 0.8021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1641 0.1464 0.6603 0.6169 0.7961 0.7110 0.6439 0.6282 0.1548 0.1561 0.7000 0.7163 0.1885 0.1183 0.1848 0.1049 0.6144 0.1164 0.1120 0.1965 0.6609 0.1462 0.5750 0.7946 0.1418 0.2207 0.6712 0.7026 0.7113 0.7294 0.1112 0.6484 0.7955 0.7089 0.7123 0.1780 0.1063 0.7979 0.6204 0.6300 0.8049 0.1806 0.6319 0.7945 0.1106 0.7240 0.7057 0 4 0 23 0 39 0 41 1 9 2 11 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 26 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 20 28 22 23 22 24 25 26 25 27 25 32 27 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018779527 -1067.880445717341 -0.69288 0.06892 -0.62397 -0.85029 0.10683 -0.74346 0.85676 -0.20048 0.65628 1.17165 2.97810