Gaussian 16 GINC-EXP-1-22 TSUIK Title Card Required AS64L-G16RevC.01 UwB97XD 6-311++G(d,p) FOpt # opt freq uwb97xd/6-311++g(d,p) scrf=(cpcm,solvent=dichloromethane) guess=(mix,always) g16 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/home/tsuik/CarbeneProject/Gau-25281.inp" -scrdir="/home/tsuik/CarbeneProject/" 2.0173 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 C C N O O C C C C H H C H H H H H H O C N N Si C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H 13 13 14 17 17 13 13 13 13 1 1 13 1 1 1 1 1 1 17 13 14 14 29 13 1 13 1 1 1 13 1 1 1 13 1 13 1 1 1 13 1 1 1 13 1 13 1 1 1 13 1 1 1 -0.00736 -0.02589 0.33608 0.00357 0.00441 0.05356 -0.00427 -0.00151 0.00059 0.00004 0.00023 0.00028 0.00035 0.00012 0.00012 -0.00002 0.00015 0.00007 0.00018 0.07239 0.06629 0.31972 -0.03217 0.00235 0.00016 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-0.0028 0.0222 -2.613 -0.37 2.982 -0.932 -0.132 1.064 -0.871 -0.123 0.995 1 C 13 0.0375 -0.0114 0.9992 0.6281 0.778 -0.0146 0.7773 -0.6281 -0.0363 -0.1412 0.0406 0.1006 -18.952 5.446 13.506 -6.763 1.943 4.819 -6.322 1.817 4.505 2 C 13 0.1699 -0.0909 0.9813 0.8187 -0.5413 -0.1918 0.5486 0.8359 -0.0176 -0.2673 -0.0472 0.3145 -10.308 -1.821 12.129 -3.678 -0.65 4.328 -3.438 -0.607 4.046 3 N 14 0.3311 0.2842 0.8998 -0.255 0.945 -0.2047 0.9085 0.1617 -0.3854 -0.0364 -0.0148 0.0512 2.634 1.072 -3.705 0.94 0.382 -1.322 0.878 0.358 -1.236 4 O 17 0.7177 -0.0622 0.6936 -0.1563 0.9562 0.2475 0.6786 0.286 -0.6765 -0.0474 -0.0049 0.0522 3.427 0.352 -3.779 1.223 0.125 -1.348 1.143 0.117 -1.26 5 O 17 -0.0968 0.209 0.9731 -0.3529 0.907 -0.2299 0.9306 0.3657 0.014 -0.0519 -0.0466 0.0985 -6.966 -6.251 13.216 -2.486 -2.23 4.716 -2.323 -2.085 4.409 6 C 13 -0.1692 -0.4342 0.8848 -0.5802 0.7696 0.2667 0.7967 0.4682 0.3822 -0.0047 -0.0016 0.0063 -0.633 -0.212 0.846 -0.226 -0.076 0.302 -0.211 -0.071 0.282 7 C 13 0.3614 0.0199 0.9322 -0.366 0.9225 0.1222 0.8576 0.3854 -0.3407 -0.0074 -0.0016 0.009 -0.989 -0.215 1.204 -0.353 -0.077 0.43 -0.33 -0.072 0.402 8 C 13 -0.2521 0.1315 0.9587 -0.3693 0.9027 -0.2209 0.8945 0.4097 0.179 -0.0028 -0.0025 0.0053 -0.375 -0.33 0.705 -0.134 -0.118 0.252 -0.125 -0.11 0.235 9 C 13 -0.5611 -0.1448 0.815 -0.4082 0.905 -0.1202 0.7201 0.4001 0.5669 -0.0046 -0.0039 0.0086 -2.479 -2.093 4.573 -0.885 -0.747 1.632 -0.827 -0.698 1.525 10 H 1 -0.5915 0.1323 0.7953 -0.067 0.975 -0.2121 0.8035 0.1787 0.5679 -0.004 -0.0029 0.0069 -2.145 -1.531 3.676 -0.765 -0.546 1.312 -0.715 -0.511 1.226 11 H 1 0.1529 0.0339 0.9877 -0.553 0.8312 0.0571 0.819 0.555 -0.1458 -0.0026 -0.0021 0.0047 -0.348 -0.283 0.631 -0.124 -0.101 0.225 -0.116 -0.094 0.21 12 C 13 0.2278 0.0262 0.9734 0.7106 -0.6879 -0.1478 0.6657 0.7253 -0.1753 -0.0077 -0.0049 0.0126 -4.129 -2.619 6.749 -1.473 -0.935 2.408 -1.377 -0.874 2.251 13 H 1 0.4411 0.4591 0.7711 -0.6149 0.7805 -0.1129 0.6537 0.4244 -0.6266 -0.0051 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-0.4903 0.7223 -0.0031 -0.0028 0.0059 -1.672 -1.483 3.155 -0.597 -0.529 1.126 -0.558 -0.495 1.052 27 H 1 0.9008 0.0123 -0.434 0.0808 0.9774 0.1953 0.4266 -0.211 0.8795 -0.0022 -0.0018 0.004 -1.176 -0.977 2.152 -0.419 -0.348 0.768 -0.392 -0.326 0.718 28 H 1 0.9701 -0.074 -0.2312 0.1251 0.9686 0.215 0.2081 -0.2375 0.9488 -0.0057 -0.0046 0.0102 -3.015 -2.444 5.459 -1.076 -0.872 1.948 -1.006 -0.815 1.821 29 H 1 -0.6942 -0.0084 0.7197 -0.084 0.994 -0.0694 0.7148 0.1087 0.6908 -0.0054 -0.004 0.0095 -0.729 -0.54 1.269 -0.26 -0.193 0.453 -0.243 -0.18 0.423 30 C 13 0.8123 0.0518 -0.581 -0.1178 0.9901 -0.0764 0.5713 0.1305 0.8103 -0.0028 -0.002 0.0048 -1.504 -1.075 2.579 -0.537 -0.383 0.92 -0.502 -0.358 0.86 31 H 1 -0.5899 0.1048 0.8007 -0.0672 0.9817 -0.178 0.8047 0.1588 0.572 -0.0056 -0.0029 0.0084 -2.963 -1.534 4.497 -1.057 -0.547 1.605 -0.988 -0.512 1.5 32 H 1 0.9037 0.0411 -0.4262 -0.1139 0.9826 -0.1466 0.4128 0.181 0.8927 -0.0082 -0.0032 0.0114 -4.387 -1.722 6.109 -1.566 -0.614 2.18 -1.463 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0.7231 -0.1315 -0.0092 -0.0042 0.0135 -1.241 -0.566 1.806 -0.443 -0.202 0.645 -0.414 -0.189 0.603 40 C 13 -0.467 -0.222 0.8559 0.8643 0.0901 0.4949 -0.187 0.9709 0.1498 -0.0095 -0.0062 0.0156 -5.047 -3.286 8.333 -1.801 -1.172 2.973 -1.683 -1.096 2.779 41 H 1 -0.068 -0.0963 0.993 0.9478 0.3046 0.0944 -0.3115 0.9476 0.0706 -0.003 -0.0022 0.0051 -1.58 -1.161 2.741 -0.564 -0.414 0.978 -0.527 -0.387 0.914 42 H 1 0.8931 0.4054 0.195 -0.3205 0.2692 0.9082 -0.3156 0.8736 -0.3704 -0.0048 -0.0042 0.0089 -2.539 -2.217 4.755 -0.906 -0.791 1.697 -0.847 -0.739 1.586 43 H 1 0.4925 0.368 0.7887 -0.56 0.8277 -0.0366 0.6663 0.4236 -0.6137 -0.0226 -0.0096 0.0322 -3.035 -1.284 4.319 -1.083 -0.458 1.541 -1.012 -0.428 1.441 44 C 13 0.1692 0.0966 0.9808 0.1353 0.9835 -0.1202 0.9762 -0.1531 -0.1533 -0.0137 -0.0012 0.0149 -7.308 -0.633 7.941 -2.608 -0.226 2.834 -2.438 -0.211 2.649 45 H 1 0.22 0.0126 0.9754 0.0343 0.9992 -0.0207 0.9749 -0.038 -0.2194 -0.006 -0.0052 0.0113 -0.81 -0.701 1.511 -0.289 -0.25 0.539 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AuxInfo=1/0/N:26,30,36,40,46,50,7,8,9,12,20,24,34,44,2,1,6,21,22,3,5,19,4,23/E:(1,2,3,4,5,6)(7,8)(9,10)(12,13,14)/CRV:11.2,15.3,16.3,18.1,19.2,21.1/rA:53C3C3NOO1CCCCHHCHHHHHHOC2N1N2SiCHCHHHCHHHCHCHHHCHHHCHCHHHCHHH/rB:;s1s2;s1;s1;s2s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s12;s9s12;s2;;s3s21;s20;s23;s24;s24;s26;s26;s26;s24;s30;s30;s30;s23;s34;s34;s36;s36;s36;s34;s40;s40;s40;s23;s44;s44;s46;s46;s46;s44;s50;s50;s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-1-22 TSUIK Title Card Required AS64L-G16RevC.01 UwB97XD 6-311++G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/6-311++G(d,p) Freq 2 Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/6-311++G(d,p) 1/10=4,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=4,6=6,7=1111,11=2,14=-4,25=1,30=1,70=2,71=2,74=-58,116=2,140=1/1,2,3 4/5=101/1 5/5=2,38=6,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 Title Card Required Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "/home/tsuik/CarbeneProject/Gau-25282.chk" 2.0169 368.260 -7.279 330.422 -5.189 -0.340 283.127 294.398 -7.344 270.590 -4.356 0.808 238.658 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 C C N O O C C C C H H C H H H H H H O C N N Si C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H 13 13 14 17 17 13 13 13 13 1 1 13 1 1 1 1 1 1 17 13 14 14 29 13 1 13 1 1 1 13 1 1 1 13 1 13 1 1 1 13 1 1 1 13 1 13 1 1 1 13 1 1 1 -0.00638 -0.03611 0.33104 0.00324 0.00355 0.05855 -0.00503 -0.00332 0.00028 0.00008 0.00035 -0.00001 0.00023 0.00032 0.00016 0.00005 0.00016 0.00013 0.00006 0.05102 0.07380 0.31783 -0.03831 0.00106 -0.00005 0.00012 0.00003 0.00029 0.00022 0.00047 0.00006 -0.00001 0.00029 0.01888 -0.00018 -0.00003 0.00005 0.00008 0.00095 0.00238 0.00049 0.00001 -0.00005 0.01544 -0.00022 0.00199 0.00060 0.00009 0.00000 -0.00088 0.00003 0.00017 0.00012 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