Gaussian 16 6-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 8 8 16 16 148 (5D, 7F) def2TZVP 18 C1[X(C2H4O2)] RM06L def2TZVP SP # scrf=(smd,solvent=acetonitrile) m06l def2tzvp gfinput iop(6/7=3) scf=(tight,save) 56.0202 0 1 AuxInfo=1/0/N:5,1,3,2/CRV:2.3,4.1/rA:8C3O1OHCHHH/rB:s1;s1;s3;s1;s5;s5;s5;/rC:;;;;;;;; g16 /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l1.exe "/scratch/local/Gau-3949084.inp" -scrdir="/scratch/local/" chk=sp_HOAc.chk mem=16GB nprocshared=8 # scrf=(smd,solvent=acetonitrile) m06l def2tzvp gfinput iop(6/7=3) scf 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,24=10,25=1,30=1,70=32201,72=2,74=-53/1,2,3 4//1 5/5=2,32=2,36=1,38=5,53=2/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 calculo single point do HOAc 168 A 148 A 236 168 121.4079446788 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:5,1,3,2/CRV:2.3,4.1/rA:8C3O1OHCHHH/rB:s1;s1;s3;s1;s5;s5;s5;/rC:;;;;;;;; 0.000000 1.209182 0.000000 1.345030 2.239852 0.000000 1.881198 2.285893 0.974332 0.000000 1.489736 2.408409 2.344808 3.181691 0.000000 2.133554 3.117188 2.620263 3.507386 1.098138 0.000000 2.133697 3.118080 2.619325 3.506851 1.098124 1.761392 0.000000 2.136150 2.586445 3.283900 4.001460 1.093811 1.791089 1.791175 0.000000 C2H4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:5,1,3,2/CRV:2.3,4.1/rA:8C3O1OHCHHH/rB:s1;s1;s3;s1;s5;s5;s5;/rC:;;;;;;;; 11.3913127 9.5643101 5.3718799 12 -229.159281885 PT177.800S Tue Feb 6 21:57:55 2024 -19.00615 -18.94835 -10.17370 -10.04909 -1.07285 -0.98487 -0.71459 -0.56668 -0.45372 -0.43646 -0.42737 -0.36407 -0.35394 -0.34814 -0.28953 -0.24176 -0.01482 0.05733 0.08453 0.11988 0.13331 0.16674 0.17994 0.21714 0.24472 0.26394 0.27931 0.30196 0.34596 0.37153 0.39457 0.39964 0.42701 0.42921 0.44759 0.48082 0.49224 0.53145 0.54614 0.56917 0.59729 0.64285 0.67032 0.73601 0.77706 0.81289 0.82575 0.92291 0.97618 0.98030 1.02218 1.06058 1.16044 1.32089 1.33728 1.39745 1.41116 1.50117 1.51331 1.51447 1.52746 1.58251 1.60548 1.62394 1.70662 1.80523 1.81797 1.82724 1.91445 1.95294 1.99657 2.09201 2.11119 2.14202 2.14960 2.18920 2.23470 2.29470 2.33679 2.37546 2.39024 2.39550 2.53034 2.54651 2.60710 2.72861 2.77162 2.79195 2.82728 2.84014 2.91801 2.97104 2.98533 3.01461 3.09156 3.11305 3.16005 3.19395 3.23480 3.27494 3.29527 3.31325 3.37639 3.43632 3.49703 3.56605 3.61074 3.74809 3.86417 3.87988 3.93231 3.96045 3.99531 4.16878 4.33491 4.35482 4.39256 4.54969 4.61067 4.82045 5.27594 5.30822 5.33601 5.50924 5.51360 5.63565 5.74275 5.88059 5.99510 6.02774 6.30275 6.33066 6.43328 6.48070 6.56800 6.60132 6.78332 6.84966 6.92271 6.97621 7.02717 7.22391 7.27849 7.47258 22.39563 23.33650 43.90307 43.99899 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 C O O H C H H H 0.671943 -0.593300 -0.517708 0.364773 -0.203896 0.098416 0.098373 0.081398 -0.00000 alpha 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 O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -19.006153 -18.948347 -10.173705 -10.049092 -1.072848 -0.984866 -0.714594 -0.566679 -0.453720 -0.436459 -0.427373 -0.364068 -0.353943 -0.348142 -0.289526 -0.241762 -0.014815 0.057326 0.084529 0.119879 0.133312 0.166743 0.179941 0.217144 0.244718 0.263939 0.279315 0.301964 0.345965 0.371529 0.394572 0.399645 0.427012 0.429210 0.447587 0.480815 0.492241 0.531449 0.546143 0.569167 0.597294 0.642850 0.670316 0.736011 0.777056 0.812891 0.825752 0.922909 0.976182 0.980295 1.022177 1.060584 1.160436 1.320895 1.337280 1.397446 1.411158 1.501167 1.513314 1.514466 1.527461 1.582513 1.605476 1.623938 1.706617 1.805231 1.817971 1.827238 1.914454 1.952936 1.996569 2.092007 2.111187 2.142025 2.149598 2.189197 2.234701 2.294696 2.336791 2.375459 2.390244 2.395498 2.530337 2.546510 2.607099 2.728606 2.771624 2.791948 2.827276 2.840135 2.918011 2.971040 2.985331 3.014608 3.091558 3.113050 3.160048 3.193948 3.234802 3.274935 3.295270 3.313250 3.376385 3.436319 3.497032 3.566051 3.610735 3.748090 3.864168 3.879880 3.932314 3.960450 3.995308 4.168776 4.334913 4.354820 4.392561 4.549686 4.610665 4.820452 5.275936 5.308222 5.336009 5.509243 5.513599 5.635654 5.742749 5.880593 5.995096 6.027741 6.302754 6.330655 6.433281 6.480704 6.568002 6.601316 6.783316 6.849659 6.922708 6.976214 7.027169 7.223911 7.278485 7.472577 22.395634 23.336504 43.903071 43.998989 29.154492 29.153684 15.973090 15.973578 2.565757 2.905164 1.521122 1.891116 2.202182 1.844264 1.395037 1.158947 2.243975 1.406407 2.356448 2.392993 2.075682 0.831781 0.814915 0.762512 0.822173 0.814406 1.231505 1.189349 0.640310 0.693351 0.683736 1.181053 1.866377 1.642206 1.323608 1.449575 1.362719 1.742355 1.329199 1.118731 1.358970 2.369982 1.660744 1.567570 1.488921 1.220244 1.201994 1.753223 1.472981 1.850439 1.758793 1.702209 2.064686 1.651312 1.843278 2.213473 2.474778 2.380412 2.925680 2.635939 3.477236 2.747669 3.298061 2.844745 2.602406 3.186447 2.540807 2.748896 3.288442 3.336091 2.974837 3.210354 3.109449 2.850279 3.353229 3.456375 3.212547 3.190762 3.560648 3.465299 3.672058 4.216419 3.580323 3.764419 3.937508 3.680390 4.846910 3.587835 3.573708 5.472419 5.890676 4.137328 4.996661 5.268153 4.227692 4.679730 4.966460 5.749839 4.655833 4.601706 4.842967 5.172895 6.487679 4.792242 5.701581 4.302912 5.810881 5.623888 4.608227 5.502317 4.734263 5.267720 4.942107 5.557548 5.766433 5.007463 5.664303 5.856608 5.755990 6.089729 6.476239 7.648040 7.075819 6.324901 6.492373 6.501575 6.591664 6.871089 6.970725 7.071747 7.372329 7.653647 7.873528 7.768328 8.394568 8.932089 9.224810 9.282581 9.247908 9.394281 9.641914 9.447518 9.344725 9.378393 9.978191 10.187574 9.651830 9.575404 55.817199 56.706191 108.769524 108.817116 2.282765132781D+02 0.7683 -2.0279 0.0007 2.1686 -18.2783 -28.4390 -22.7325 2.5763 -0.0001 0.0003 4.8716 -5.2890 0.4174 2.5763 -0.0001 0.0003 -11.4783 -3.2650 0.0039 1.4610 -5.6897 0.0021 -0.7613 -0.9037 -0.0023 -0.0003 -139.7767 -125.3076 -25.8223 12.4426 -0.0017 4.8985 0.0075 0.0069 0.0037 -42.5250 -29.7666 -23.5427 -0.0009 -0.0060 -1.1036 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODE05 DANIEL452 2024-02-06T00:00:00.000 0 calculo single point do HOAc 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-229.1592819 RMSD=2.865e-09 Dipole=0.302254,-0.7978491,0.0002926 Quadrupole=3.6219121,-3.9322528,0.3103407,1.9154055,-0.0001011,0.000243 PG=C01 [X(C2H4O2)] 0 -0.090164 0.121961 -0.00004 0 -0.643338 1.197191 -0.000127 0 -0.769119 -1.039127 0.000104 0 -1.718505 -0.820065 0.000197 0 1.382025 -0.106013 -0.000013 0 1.673942 -0.692199 0.881507 0 1.673803 -0.694715 -0.879883 0 1.919259 0.846773 -0.00132