Gaussian 16 12-Mar-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 55 55 81 81 771 (5D, 7F) 6-311+G(2d,p) RmPW1PW91 6-311+G(2d,p) SP # nmr=giao mpw1pw91 6-311+g(2d,p) scrf=(iefpcm,solvent=chloroform) 256.21339999999987 0 1 AuxInfo=1/0/N:1;2;4;8;11;12;16;20;23;26;29;30;31;34;37;38;41;44;47;50;54;3;5;6;7;9;10;13;14;15;17;18;19;21;22;24;25;27;28;32;33;35;36;39;40;42;43;45;46;48;49;51;52;53;55/rA:55nC0C0H0C0H0H0H0C0H0H0C0C0H0H0H0C0H0H0H0C0H0H0C0H0H0C0H0H0C0C0C0H0H0C0H0H0C0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4456,.1376,.4882;-4.893,.057,.0425;-5.5065,.8931,.3866;-3.4529,.0675,2.0369;-3.8273,-.9051,2.3742;-2.4549,.2107,2.4598;-4.103,.8447,2.4548;-5.4805,-.8982,-.6863;-6.5373,-.8413,-.9327;-4.9422,-1.7641,-1.0606;3.3098,-.4054,.4235;4.257,-1.5449,-.0072;5.2644,-1.3513,.3792;3.9367,-2.5142,.3871;4.3137,-1.6219,-1.0958;3.2404,-.417,1.9689;2.5466,.3211,2.378;2.946,-1.3986,2.3509;4.2328,-.1945,2.3775;3.933,.9348,-.0479;4.1564,.8709,-1.1229;4.9034,1.0637,.4477;3.0397,2.1531,.2053;3.5179,3.0556,-.1945;2.924,2.3158,1.2846;1.658,1.9649,-.4313;1.7646,1.9642,-1.5255;1.026,2.8272,-.2003;1.8832,-.5776,-.2526;.9744,.6663,.0455;1.1976,-1.8835,.182;1.7971,-2.7268,-.1729;1.1853,-1.9317,1.2756;-.2442,-2.0086,-.3187;-.6811,-2.9367,.0721;-.2638,-2.0873,-1.4112;-1.0744,-.8113,.1515;-1.3634,1.6662,.2318;-1.0656,2.6395,-.1739;-1.1439,1.7013,1.3074;-2.8786,1.5073,.0198;-3.4049,2.3147,.5458;-3.1131,1.6351,-1.0434;-2.5778,-.9954,-.1043;-2.7551,-1.0644,-1.1842;-2.8959,-1.9566,.3203;-.5213,.5307,-.415;.9209,.7278,1.1406;-.9344,-.7563,1.2424;-.6635,.6183,-1.9524;-.3312,1.5984,-2.3103;-.069,-.1417,-2.4584;-1.7024,.5019,-2.2689;2.0672,-.7439,-1.6804;2.3717,.0867,-2.0663; g16 /share/apps/g16/l1.exe "/scratch/Gau-3901356.inp" -scrdir="/scratch/" mem=8GB nprocshared=4 # nmr=giao mpw1pw91 6-311+g(2d,p) scrf=(iefpcm,solvent=chloroform) 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,72=7,74=-7/1,2,3,8 4//1 5/5=2,38=5,53=7/2 8/6=1,10=90,11=11/1 10/13=100,45=16/2 6/7=2,8=2,9=2,10=2,28=1/1 99/9=1/99 Title Stoichiometry C20H34O Framework group C1[X(C20H34O)] Deg. of freedom 159 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 813 A 771 A 1154 813 1935.9784433473 55 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:1;2;4;8;11;12;16;20;23;26;29;30;31;34;37;38;41;44;47;50;54;3;5;6;7;9;10;13;14;15;17;18;19;21;22;24;25;27;28;32;33;35;36;39;40;42;43;45;46;48;49;51;52;53;55/rA:55nC0C0H0C0H0H0H0C0H0H0C0C0H0H0H0C0H0H0H0C0H0H0C0H0H0C0H0H0C0C0C0H0H0C0H0H0C0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4456,.1376,.4882;-4.893,.057,.0425;-5.5065,.8931,.3866;-3.4529,.0675,2.0369;-3.8273,-.9051,2.3742;-2.4549,.2107,2.4598;-4.103,.8447,2.4548;-5.4805,-.8982,-.6863;-6.5373,-.8413,-.9327;-4.9422,-1.7641,-1.0606;3.3098,-.4054,.4235;4.257,-1.5449,-.0072;5.2644,-1.3513,.3792;3.9367,-2.5142,.3871;4.3137,-1.6219,-1.0958;3.2404,-.417,1.9689;2.5466,.3211,2.378;2.946,-1.3986,2.3509;4.2328,-.1945,2.3775;3.933,.9348,-.048;4.1564,.8709,-1.1229;4.9034,1.0637,.4477;3.0397,2.1531,.2053;3.5179,3.0556,-.1945;2.924,2.3158,1.2846;1.6579,1.9649,-.4313;1.7646,1.9642,-1.5255;1.026,2.8272,-.2003;1.8832,-.5776,-.2526;.9744,.6663,.0455;1.1976,-1.8835,.1819;1.7971,-2.7268,-.1728;1.1853,-1.9317,1.2756;-.2442,-2.0086,-.3187;-.6811,-2.9367,.0721;-.2638,-2.0872,-1.4112;-1.0744,-.8113,.1515;-1.3634,1.6662,.2318;-1.0656,2.6394,-.1739;-1.1439,1.7013,1.3074;-2.8786,1.5073,.0198;-3.4049,2.3147,.5459;-3.1131,1.6351,-1.0434;-2.5778,-.9954,-.1043;-2.7551,-1.0644,-1.1842;-2.8959,-1.9566,.3203;-.5213,.5307,-.415;.9209,.7278,1.1406;-.9344,-.7563,1.2424;-.6635,.6183,-1.9524;-.3312,1.5984,-2.3103;-.069,-.1417,-2.4584;-1.7024,.5019,-2.2689;2.0672,-.7439,-1.6804;2.3717,.0867,-2.0663; 0.6883379 0.1845548 0.1737904 13 -857.881882377 PT19137.200S 2025-03-12T14:08:38.000 -19.20989 -10.28960 -10.24876 -10.24576 -10.24260 -10.23584 -10.23396 -10.22740 -10.22702 -10.22576 -10.22559 -10.22500 -10.22309 -10.22300 -10.22084 -10.22002 -10.21917 -10.21827 -10.21742 -10.21117 -10.20722 -1.04517 -0.88240 -0.85869 -0.83326 -0.81057 -0.78663 -0.76904 -0.75553 -0.73541 -0.71135 -0.70074 -0.68941 -0.68585 -0.65185 -0.62423 -0.61753 -0.59156 -0.58198 -0.55760 -0.54658 -0.52600 -0.50909 -0.49512 -0.48414 -0.47930 -0.47616 -0.46322 -0.45660 -0.44720 -0.44564 -0.43892 -0.42914 -0.42141 -0.41873 -0.41171 -0.40199 -0.39925 -0.39581 -0.39225 -0.38776 -0.38612 -0.37756 -0.37032 -0.36357 -0.36113 -0.35820 -0.35278 -0.35140 -0.34179 -0.33857 -0.33399 -0.33046 -0.32740 -0.32207 -0.31158 -0.30876 -0.30134 -0.27975 -0.26983 -0.26503 -0.00092 0.00746 0.01110 0.01215 0.01449 0.02371 0.02775 0.02999 0.03528 0.03843 0.04152 0.04443 0.05135 0.05356 0.05782 0.06338 0.06564 0.06663 0.07321 0.07596 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4.55789 4.56732 4.57608 4.58590 4.60908 4.64011 4.65223 4.67996 4.69395 4.70526 4.71019 4.73509 4.94285 5.38153 5.57295 5.91796 7.00380 7.13184 7.22859 7.30345 7.46869 23.90153 23.94163 23.94676 23.99497 24.01872 24.05256 24.07597 24.08790 24.13276 24.13921 24.14687 24.16049 24.17280 24.17643 24.19918 24.22137 24.23604 24.27068 24.28821 24.31109 50.27112 1-A. Mulliken charges: 1 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 C C H C H H H C H H C C H H H C H H H C H H C H H C H H C C C H H C H H C C H H C H H C H H C H H C H H H O H 1.913051 -0.549944 0.118607 -0.714598 0.164433 0.167199 0.161783 -0.211800 0.129724 0.135897 0.521688 -0.627785 0.161981 0.160314 0.193072 -0.744099 0.167162 0.164598 0.162290 -0.339473 0.148512 0.147022 -0.714404 0.152342 0.154642 -0.317565 0.148833 0.151262 0.414208 0.456894 -0.652760 0.169783 0.155989 -0.624271 0.143105 0.161988 -0.098704 -0.461230 0.152529 0.171893 -1.009418 0.158812 0.170243 -0.823191 0.151807 0.148777 0.443348 0.112800 0.107518 -0.804334 0.176148 0.193005 0.162629 -0.426098 0.243787 -0.00000 0.8483 1.8025 1.2969 2.3771 -136.6334 -133.1679 -135.5690 2.6536 0.5665 -2.5146 -1.5100 1.9555 -0.4456 2.6536 0.5665 -2.5146 32.2367 -0.6763 -6.3534 -0.5393 20.5333 -0.9034 10.7216 6.3939 0.7477 -15.1420 -7178.5553 -1493.4714 -1031.6241 -14.3296 28.6427 -0.8590 -4.5120 -34.1992 -5.4701 -1452.9885 -1382.5388 -422.3800 22.8468 -1.2905 17.9234 (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)|(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)|(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)|(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)|(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)|(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-CPU-6-90 ASR04 2025-03-12T00:00:00.000 0 Title 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-857.8818824 RMSD=5.897e-09 Dipole=0.3337523,0.7091446,0.5102535 Quadrupole=-1.1226135,1.4538923,-0.3312788,1.9728812,0.4211732,-1.8695621 PG=C01 [X(C20H34O1)] 0 -3.445636 0.137593 0.488208 0 -4.893017 0.056996 0.042481 0 -5.506506 0.893104 0.386625 0 -3.452865 0.067511 2.036928 0 -3.827268 -0.905083 2.374161 0 -2.454882 0.210727 2.459847 0 -4.103001 0.844685 2.454811 0 -5.480506 -0.898227 -0.686303 0 -6.537287 -0.841256 -0.932674 0 -4.942247 -1.764123 -1.06064 0 3.30978 -0.405417 0.423482 0 4.256978 -1.544864 -0.007218 0 5.264416 -1.351309 0.379173 0 3.936715 -2.514215 0.387105 0 4.313723 -1.621862 -1.09577 0 3.240399 -0.417025 1.968931 0 2.546555 0.321084 2.378047 0 2.945975 -1.398568 2.350863 0 4.232837 -0.194537 2.377523 0 3.93298 0.934789 -0.047953 0 4.156401 0.870889 -1.12291 0 4.903401 1.063655 0.447726 0 3.039741 2.153069 0.205308 0 3.517909 3.055601 -0.194466 0 2.924037 2.315767 1.284604 0 1.657945 1.964917 -0.431294 0 1.76463 1.964191 -1.525525 0 1.025969 2.827162 -0.200338 0 1.883165 -0.57764 -0.252644 0 0.974381 0.666342 0.045458 0 1.197589 -1.883453 0.181949 0 1.797094 -2.726821 -0.172848 0 1.185284 -1.931736 1.275559 0 -0.24421 -2.008573 -0.318663 0 -0.681141 -2.936667 0.072123 0 -0.263761 -2.087246 -1.411242 0 -1.074358 -0.81125 0.151538 0 -1.363364 1.666216 0.231793 0 -1.065629 2.639448 -0.173929 0 -1.14389 1.701304 1.307433 0 -2.878636 1.507308 0.019767 0 -3.40489 2.314681 0.545853 0 -3.113115 1.635063 -1.04345 0 -2.577812 -0.995381 -0.104279 0 -2.755059 -1.064358 -1.184183 0 -2.895865 -1.956629 0.320331 0 -0.521294 0.530706 -0.414977 0 0.92091 0.727847 1.140641 0 -0.934374 -0.756278 1.242375 0 -0.663489 0.618285 -1.952417 0 -0.33117 1.598433 -2.310259 0 -0.068982 -0.141679 -2.458423 0 -1.702422 0.501864 -2.268884 0 2.067162 -0.743907 -1.680438 0 2.371709 0.086715 -2.066314