Gaussian 16 8-Nov-2020 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 58 58 107 107 812 (5D, 7F) 6-311+G(d,p) RmPW1PW91 6-311+G(d,p) SP # mpw1pw91/6-311+g(d,p) scrf=(solvent=water) 372.24579999999975 1 1 AuxInfo=1/0/N:13,46,4,3,19,40,22,54,6,30,50,34,33,5,7,1,2,8,26,43,29,28,17,25,57,12,45,44,37,38/CRV:3.3,4.3,9.3,14.3,15.3,16.3,17.3,18.3,20.3,29.3,30.2/rA:58C3C3C3C3C3C3C3C3HHHOCHHHNHCHHCHHNCHCCCHHCCHHO3H2HCHHC3OOCHHHCHHHCHHOH/rB:s1;s2;s3;s4;s1s5;s1;s7;s3;s4;s6;s5;s12;s13;s13;s13;s2s8;s17;s7;s19;s19;s19;s22;s22;s22;s25;s26;s8s26;s26;s29;s30;s30;s30;s25s33;s34;s34;s29;s37;s37;s29;s40;s40;s28;s38s43;s43;s45;s46;s46;s46;s28s33;s50;s50;s33;s40;s54;s54;s54;s57;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /opt/gaussian/16.C.01/g16/l1.exe "/scratch/esoysal/36881268/Gau-3333.inp" -scrdir="/scratch/esoysal/36881268/" nprocshared=8 mem=16GB # mpw1pw91/6-311+g(d,p) scrf=(solvent=water) 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=2201,72=1,74=-7/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required Stoichiometry C22H29N2O5(1+) Framework group C1[X(C22H29N2O5)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 841 A 812 A 1276 841 3060.9248410267 58 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 0 0 0 372.24579999999975 AuxInfo=1/0/N:13,46,4,3,19,40,22,54,6,30,50,34,33,5,7,1,2,8,26,43,29,28,17,25,57,12,45,44,37,38/CRV:3.3,4.3,9.3,14.3,15.3,16.3,17.3,18.3,20.3,29.3,30.2/rA:58C3C3C3C3C3C3C3C3HHHOCHHHNHCHHCHHNCHCCCHHCCHHO3H2HCHHC3OOCHHHCHHHCHHOH/rB:s1;s2;s3;s4;s1s5;s1;s7;s3;s4;s6;s5;s12;s13;s13;s13;s2s8;s17;s7;s19;s19;s19;s22;s22;s22;s25;s26;s8s26;s26;s29;s30;s30;s30;s25s33;s34;s34;s29;s37;s37;s29;s40;s40;s28;s38s43;s43;s45;s46;s46;s46;s28s33;s50;s50;s33;s40;s54;s54;s54;s57;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3390325 0.0970117 0.0853459 16 -1341.29103340 PT7825.900S Sun Nov 8 02:10:55 2020 -19.31391 -19.31029 -19.27644 -19.26062 -19.25026 -14.44288 -14.40071 -10.42775 -10.34276 -10.31246 -10.30696 -10.30626 -10.30237 -10.29993 -10.29499 -10.28153 -10.27287 -10.26729 -10.26567 -10.25975 -10.25929 -10.25467 -10.25426 -10.24928 -10.24574 -10.24313 -10.24219 -10.23888 -10.23810 -1.20632 -1.15858 -1.10911 -1.10036 -1.08857 -1.02426 -0.99312 -0.88951 -0.87649 -0.85739 -0.83651 -0.82968 -0.79609 -0.78548 -0.77877 -0.77260 -0.74474 -0.71888 -0.70405 -0.69618 -0.69096 -0.67366 -0.65624 -0.64435 -0.63776 -0.62448 -0.61124 -0.58634 -0.58160 -0.57549 -0.56881 -0.55595 -0.55249 -0.54565 -0.54456 -0.53097 -0.52281 -0.51346 -0.50086 -0.49655 -0.49182 -0.48701 -0.48616 -0.47508 -0.46942 -0.46816 -0.45772 -0.45345 -0.45129 -0.45010 -0.44107 -0.43264 -0.43181 -0.42557 -0.42349 -0.41587 -0.41185 -0.40972 -0.40105 -0.39812 -0.39463 -0.38927 -0.38560 -0.38154 -0.37528 -0.37129 -0.37059 -0.36081 -0.35058 -0.34533 -0.34089 -0.33622 -0.32683 -0.32120 -0.29879 -0.24236 -0.22586 -0.21536 -0.05093 -0.03051 -0.00656 0.00251 0.00638 0.00999 0.01440 0.01842 0.02084 0.02351 0.02621 0.03073 0.03190 0.03420 0.03855 0.04279 0.04372 0.04620 0.04971 0.05061 0.05422 0.06045 0.06245 0.06401 0.06962 0.07300 0.07512 0.08004 0.08144 0.08187 0.08943 0.08953 0.09314 0.09836 0.10072 0.10622 0.10764 0.11136 0.11328 0.11436 0.11849 0.11900 0.12367 0.12765 0.12852 0.13149 0.13394 0.13610 0.13745 0.13972 0.14437 0.14608 0.14967 0.15155 0.15446 0.15531 0.15673 0.16124 0.16264 0.16383 0.16562 0.16800 0.17180 0.17503 0.17538 0.17794 0.18044 0.18305 0.18500 0.18544 0.18746 0.19165 0.19415 0.19505 0.19674 0.19849 0.19860 0.20228 0.20426 0.20752 0.20973 0.21060 0.21318 0.21676 0.21856 0.22010 0.22128 0.22192 0.22765 0.22856 0.23158 0.23472 0.23610 0.23718 0.23935 0.24223 0.24487 0.24601 0.24742 0.24983 0.25082 0.25239 0.25637 0.25739 0.26071 0.26215 0.26239 0.26813 0.26989 0.27230 0.27672 0.27893 0.28107 0.28552 0.28723 0.29025 0.29122 0.29413 0.29534 0.29774 0.30132 0.30621 0.30907 0.30952 0.31090 0.31217 0.31598 0.31935 0.32146 0.32620 0.33014 0.33145 0.33196 0.33666 0.34160 0.34350 0.34518 0.34747 0.35452 0.35793 0.35900 0.36200 0.36568 0.36899 0.37106 0.37468 0.37760 0.38029 0.38298 0.38733 0.39013 0.39473 0.39976 0.40249 0.40832 0.41046 0.41594 0.41679 0.41963 0.42577 0.43145 0.43394 0.43799 0.44507 0.44955 0.45619 0.45838 0.46225 0.46526 0.46815 0.47849 0.48347 0.48855 0.48980 0.49564 0.50230 0.51349 0.52345 0.52663 0.53025 0.53368 0.54605 0.54962 0.55223 0.55613 0.56028 0.56931 0.57276 0.57526 0.57722 0.58004 0.59028 0.59161 0.59505 0.59995 0.60503 0.60734 0.61270 0.61675 0.61888 0.62126 0.62909 0.63042 0.63660 0.64108 0.64352 0.64658 0.65021 0.65338 0.65731 0.66286 0.66713 0.66906 0.67410 0.67572 0.68446 0.68818 0.69490 0.69756 0.70207 0.70347 0.70610 0.71053 0.71297 0.71672 0.71895 0.72218 0.72510 0.73035 0.73223 0.73736 0.74234 0.74488 0.75134 0.75485 0.75629 0.76101 0.76283 0.76758 0.77079 0.77297 0.77921 0.78231 0.78402 0.78881 0.79407 0.79530 0.80025 0.80321 0.80509 0.81030 0.81229 0.81680 0.82457 0.82920 0.83436 0.84623 0.85173 0.85893 0.86659 0.87196 0.88425 0.89016 0.89970 0.90307 0.91234 0.92815 0.93018 0.93314 0.94186 0.94985 0.95732 0.96014 0.97170 0.97694 0.99128 0.99367 0.99829 1.00352 1.01270 1.01763 1.02192 1.03131 1.03418 1.03872 1.04253 1.05382 1.06294 1.07042 1.07404 1.07742 1.08280 1.09202 1.09877 1.10172 1.10853 1.11525 1.12590 1.13211 1.13825 1.14031 1.14860 1.16039 1.16548 1.17067 1.17814 1.19056 1.19899 1.20759 1.21903 1.22983 1.23938 1.24496 1.25285 1.26885 1.27942 1.29141 1.29520 1.29840 1.30903 1.31234 1.32139 1.32435 1.34021 1.35644 1.35963 1.37002 1.37566 1.38054 1.38180 1.39806 1.40318 1.40725 1.41801 1.42775 1.43680 1.44333 1.44878 1.44971 1.45159 1.46719 1.47838 1.48439 1.48744 1.50240 1.50389 1.50674 1.51648 1.52121 1.53324 1.53630 1.54046 1.55116 1.55197 1.55887 1.56148 1.56862 1.57320 1.57521 1.58213 1.58682 1.59120 1.60555 1.60609 1.61102 1.62067 1.62333 1.62782 1.63387 1.64324 1.64474 1.65138 1.65255 1.66026 1.66678 1.67161 1.67540 1.68259 1.68474 1.68709 1.68976 1.70034 1.70194 1.70463 1.70543 1.71122 1.71726 1.72065 1.72410 1.73317 1.73713 1.74563 1.74993 1.75436 1.75716 1.76856 1.77135 1.78034 1.78119 1.78583 1.79452 1.79622 1.80010 1.80781 1.82182 1.82347 1.83456 1.83716 1.84237 1.85069 1.85758 1.86431 1.86559 1.86954 1.87892 1.88477 1.88914 1.89478 1.90489 1.90697 1.91616 1.92190 1.92865 1.93322 1.93963 1.94631 1.95168 1.95946 1.97050 1.98301 1.99180 1.99483 2.00376 2.00976 2.01689 2.02335 2.03194 2.04034 2.04727 2.05240 2.05695 2.06581 2.07735 2.08203 2.09457 2.09729 2.10327 2.10985 2.11085 2.12066 2.12839 2.12983 2.14581 2.15448 2.15705 2.16930 2.17883 2.18434 2.19270 2.19984 2.20137 2.20886 2.21835 2.22471 2.23368 2.23617 2.25027 2.26587 2.27208 2.28245 2.28748 2.30122 2.31526 2.31945 2.32997 2.33357 2.35654 2.36174 2.36656 2.37881 2.39125 2.40403 2.41705 2.42257 2.42992 2.43527 2.45353 2.45965 2.46996 2.47320 2.48581 2.48641 2.50046 2.50548 2.51241 2.52604 2.53697 2.54104 2.54691 2.55290 2.56659 2.57218 2.57946 2.58228 2.58876 2.60033 2.60716 2.61645 2.61982 2.62972 2.63609 2.65507 2.65755 2.66637 2.67628 2.68229 2.68900 2.69326 2.70464 2.71120 2.71826 2.72690 2.72729 2.74309 2.75572 2.76657 2.78019 2.78463 2.78829 2.79656 2.80046 2.80951 2.81772 2.82668 2.83086 2.83362 2.84189 2.84581 2.85447 2.87957 2.88713 2.89082 2.89471 2.90132 2.91475 2.92127 2.92824 2.93421 2.94006 2.95442 2.96274 2.97052 2.97737 2.98360 2.99158 3.00434 3.01170 3.01545 3.02220 3.03059 3.05043 3.05703 3.05964 3.06922 3.07388 3.08794 3.09683 3.11455 3.13040 3.13353 3.13693 3.14679 3.15288 3.15388 3.17500 3.17984 3.19152 3.21257 3.22133 3.23152 3.24812 3.25921 3.26389 3.27328 3.27783 3.28106 3.29014 3.30809 3.31225 3.32513 3.33485 3.35621 3.37109 3.40796 3.42007 3.43683 3.44654 3.46043 3.47981 3.51064 3.52216 3.54775 3.56545 3.58676 3.60311 3.64432 3.66552 3.66998 3.70062 3.72700 3.74676 3.76974 3.78784 3.80141 3.80897 3.81011 3.82008 3.82740 3.84313 3.85712 3.87043 3.88296 3.89259 3.91134 3.93989 3.94841 3.99830 4.01864 4.02871 4.03671 4.04926 4.07902 4.08559 4.09938 4.13508 4.14256 4.15994 4.17692 4.20379 4.22557 4.24514 4.25543 4.26862 4.28319 4.32494 4.35723 4.37352 4.48156 4.49540 4.56790 4.87446 4.93973 4.99598 5.01664 5.06565 5.09006 5.11158 5.12847 5.21100 5.25487 5.33255 5.44073 5.45305 5.46276 5.59211 5.60727 5.67509 5.81162 5.83791 6.07694 23.69787 23.84500 23.87214 23.90674 23.91716 23.92913 23.94943 24.00073 24.00378 24.00833 24.01045 24.01970 24.07016 24.07500 24.08086 24.09692 24.12026 24.14301 24.19088 24.21909 24.26882 24.28151 35.73839 35.77730 50.00026 50.01578 50.07572 50.07815 50.13370 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 56 57 58 C C C C C C C C H H H O C H H H N H C H H C H H N C H C C C H H C C H H O H H C H H C O O C H H H C H H H C H H O H 2.084876 -0.272517 -0.700028 0.379321 -0.926357 -1.778267 0.623893 0.068775 0.154222 0.172836 0.153356 -0.163600 -0.355474 0.180695 0.186647 0.181240 0.192677 0.360541 -0.650546 0.199343 0.213850 -0.330318 0.196077 0.207766 0.336075 -0.516523 0.235652 0.306263 -0.735229 -0.604700 0.250716 0.247245 0.012130 -0.525749 0.194094 0.198301 -0.290752 0.617705 0.380793 0.116696 0.251571 0.233453 0.308561 -0.314203 0.102035 -0.333344 0.217186 0.219607 0.219933 -0.985711 0.240220 0.221094 0.221729 -0.646180 0.222039 0.218089 -0.320819 0.323013 1.00000 -14.2825 5.1446 -1.8323 15.2910 -87.1282 -130.9131 -155.9870 11.0595 10.1601 1.5569 37.5479 -6.2370 -31.3109 11.0595 10.1601 1.5569 -230.6160 128.1573 -13.1030 -51.5683 25.2520 -172.9678 -89.4668 -1.0387 9.7291 -24.8529 -8296.9686 -2393.2439 -1149.2119 285.8338 493.3962 -27.4497 66.8565 136.9261 16.1216 -2438.8264 -1944.1828 -663.2784 35.8736 12.8359 21.0774 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COMET-02-01 ESOYSAL 2020-11-08T00:00:00.000 0 Title Card Required 1 1 Version=ES64L-G16RevC.01 State=1-A HF=-1341.2910334 RMSD=1.066e-09 Dipole=-5.6191799,2.0240457,-0.7208761 Quadrupole=27.9159288,-4.6370655,-23.2788634,8.2224896,7.5537506,1.1575212 PG=C01 [X(C22H29N2O5)] 0 2.804009 -0.443792 0.107386 0 2.801488 0.901916 -0.320527 0 3.963754 1.544491 -0.739571 0 5.149743 0.818562 -0.739084 0 5.167335 -0.531073 -0.326949 0 4.004825 -1.167388 0.094351 0 1.45804 -0.77469 0.486662 0 0.696641 0.364658 0.289996 0 3.955398 2.580317 -1.061503 0 6.05969 1.306463 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