| %nproc=8 |
| %mem=3000MB |
| %Chk=npentane12diol |
| #P RB3LYP/cc-pVDZ GFInput GFPrint Iop(6/7=3) Opt Freq |
| |
| npentane12diol #P RB3LYP/cc-pVDZ GFInput GFPrint Iop(6/7=3) Opt Freq |
| |
| 0 1 |
| C -2.2355789473684213 0.26257894736842113 -0.4898947368421052 |
| C -1.0085789473684212 -0.4044210526315789 0.14410526315789476 |
| C 0.28942105263157875 0.3595789473684211 -0.16089473684210526 |
| C 1.5214210526315788 -0.2264210526315789 0.5341052631578947 |
| H -2.325578947368421 1.3245789473684213 -0.14489473684210524 |
| H -2.1215789473684215 0.28157894736842115 -1.6008947368421054 |
| H -1.1595789473684213 -0.3864210526315789 1.2511052631578947 |
| H 0.17242105263157875 1.419578947368421 0.17810526315789477 |
| H 1.3674210526315789 -0.2114210526315789 1.6411052631578946 |
| C 2.799421052631579 0.541578947368421 0.21310526315789477 |
| H 2.710421052631579 1.6065789473684209 0.5381052631578948 |
| H 3.0054210526315788 0.5135789473684211 -0.8838947368421053 |
| O -3.425578947368421 -0.45042105263157894 -0.17989473684210522 |
| H -3.683578947368421 -0.2094210526315789 0.7711052631578947 |
| H 3.662421052631579 0.07757894736842108 0.7481052631578948 |
| H 1.6674210526315787 -1.2874210526315788 0.21810526315789475 |
| O -0.9175789473684213 -1.7714210526315788 -0.2518947368421052 |
| H 0.46242105263157873 0.3665789473684211 -1.2658947368421054 |
| H -0.7805789473684213 -1.806421052631579 -1.2588947368421053 |
| |
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