Gaussian 16 GINC-EXP-1-08 TSUIK Title Card Required AS64L-G16RevC.01 UwB97XD 6-311++G(d,p) FOpt # opt freq=noraman 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 "/scratch/tsuik/job_2185835/Gau-1547.inp" -scrdir="/scratch/tsuik/job_2185835/" 0.4941 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 C C C C H H H H H H H H O C C C C O O 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 13 13 1 1 1 1 1 1 1 1 17 13 13 13 13 17 17 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 0.00211 0.00178 -0.02102 -0.01118 0.00041 0.00040 -0.00033 -0.00078 0.00042 -0.00118 0.00013 0.00101 0.00019 0.03665 0.11997 0.03185 0.00948 0.00674 -0.00280 -0.02847 0.00771 0.00059 -0.00007 0.00019 0.00001 0.00011 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13 0.9717 0.0357 0.2335 -0.2353 0.0624 0.9699 -0.02 0.9974 -0.069 -0.0027 8.0E-4 0.0018 -1.423 0.441 0.983 -0.508 0.157 0.351 -0.475 0.147 0.328 29 H 1 0.8667 -0.4494 0.2163 -0.2207 0.0435 0.9744 0.4473 0.8923 0.0615 -7.0E-4 1.0E-4 6.0E-4 -0.367 0.063 0.304 -0.131 0.022 0.109 -0.122 0.021 0.102 30 H 1 0.9947 -0.1023 0.0087 0.0094 0.1755 0.9844 0.1022 0.9791 -0.1756 -7.0E-4 2.0E-4 5.0E-4 -0.37 0.102 0.268 -0.132 0.036 0.096 -0.124 0.034 0.089 31 H 1 -0.4303 0.6751 0.5992 0.9012 0.3595 0.2422 0.0519 -0.6442 0.7631 -0.003 -3.0E-4 0.0034 -0.409 -0.042 0.45 -0.146 -0.015 0.161 -0.136 -0.014 0.15 32 C 13 -0.2613 0.7539 0.6028 0.4395 0.649 -0.621 0.8594 -0.1027 0.5009 -0.0018 -0.001 0.0028 -0.939 -0.535 1.474 -0.335 -0.191 0.526 -0.313 -0.178 0.492 33 H 1 -0.2066 0.8589 0.4687 -0.3078 -0.5118 0.8021 0.9288 0.0215 0.3701 -4.0E-4 -2.0E-4 6.0E-4 -0.057 -0.024 0.08 -0.02 -0.008 0.029 -0.019 -0.008 0.027 34 C 13 0.0884 0.9958 -0.024 -0.1398 0.0363 0.9895 0.9862 -0.0842 0.1424 -3.0E-4 -2.0E-4 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0.9496 -0.2868 -0.8042 -0.1152 0.9194 -107.91 -15.464 123.374 -38.505 -5.518 44.023 -35.995 -5.158 41.153 15 C 13 -0.5111 0.8514 0.1178 0.8593 0.509 0.0502 0.0173 -0.1269 0.9918 -0.0427 -0.0348 0.0775 -5.731 -4.666 10.397 -2.045 -1.665 3.71 -1.912 -1.556 3.468 16 C 13 0.8931 -0.4238 0.1506 0.385 0.8935 0.2312 -0.2326 -0.1485 0.9612 -0.0236 -9.0E-4 0.0245 -3.17 -0.12 3.29 -1.131 -0.043 1.174 -1.058 -0.04 1.098 17 C 13 0.7351 -0.0221 -0.6776 0.541 0.6216 0.5666 -0.4087 0.7831 -0.4689 -0.1187 -0.0649 0.1836 8.587 4.698 -13.285 3.064 1.676 -4.74 2.864 1.567 -4.431 18 O 17 -0.331 0.1167 0.9364 0.8853 0.382 0.2653 -0.3267 0.9168 -0.2297 -0.2256 0.1088 0.1169 16.327 -7.87 -8.457 5.826 -2.808 -3.018 5.446 -2.625 -2.821 19 O 17 -0.1726 0.1364 0.9755 0.9639 -0.1803 0.1958 0.2026 0.9741 -0.1003 -0.774 0.3004 0.4736 -29.85 11.585 18.266 -10.651 4.134 6.518 -9.957 3.864 6.093 20 N 14 0.0683 -0.1171 0.9908 0.4411 0.8943 0.0753 0.8949 -0.4319 -0.1127 -0.0195 -0.0158 0.0353 2.066 1.676 -3.742 0.737 0.598 -1.335 0.689 0.559 -1.248 21 Si 29 -0.6597 0.7423 -0.1177 0.2043 0.3278 0.9224 0.7233 0.5844 -0.3679 -0.0027 -9.0E-4 0.0035 -0.358 -0.116 0.474 -0.128 -0.041 0.169 -0.12 -0.039 0.158 22 C 13 0.804 -0.477 -0.355 0.5258 0.2914 0.7991 0.2778 0.8292 -0.4851 -0.0024 6.0E-4 0.0018 -1.285 0.326 0.959 -0.458 0.116 0.342 -0.429 0.109 0.32 23 H 1 -0.3644 0.8719 -0.3272 0.3372 0.4511 0.8263 0.868 0.1908 -0.4584 -6.0E-4 -3.0E-4 9.0E-4 -0.077 -0.039 0.116 -0.027 -0.014 0.041 -0.026 -0.013 0.039 24 C 13 -0.5181 0.8486 -0.1075 0.3858 0.344 0.8561 0.7634 0.4021 -0.5056 -4.0E-4 -0.0 4.0E-4 -0.196 -0.017 0.214 -0.07 -0.006 0.076 -0.065 -0.006 0.071 25 H 1 0.7886 -0.598 -0.1434 0.331 0.2162 0.9185 0.5183 0.7718 -0.3684 -3.0E-4 -0.0 3.0E-4 -0.168 -0.006 0.174 -0.06 -0.002 0.062 -0.056 -0.002 0.058 26 H 1 -0.4193 0.9027 0.097 0.2366 0.0055 0.9716 0.8765 0.4303 -0.2159 -3.0E-4 -1.0E-4 3.0E-4 -0.148 -0.033 0.181 -0.053 -0.012 0.065 -0.049 -0.011 0.06 27 H 1 0.9228 -0.1666 0.3474 -0.3427 0.0571 0.9377 0.176 0.9844 0.0044 -0.001 2.0E-4 8.0E-4 -0.131 0.023 0.108 -0.047 0.008 0.039 -0.044 0.008 0.036 28 C 13 0.969 0.035 0.2447 -0.2463 0.0545 0.9677 -0.0206 0.9979 -0.0614 -0.0027 8.0E-4 0.0018 -1.427 0.442 0.985 -0.509 0.158 0.351 -0.476 0.147 0.329 29 H 1 0.8662 -0.4503 0.2168 -0.2195 0.047 0.9745 0.449 0.8917 0.0581 -7.0E-4 1.0E-4 6.0E-4 -0.371 0.064 0.306 -0.132 0.023 0.109 -0.124 0.021 0.102 30 H 1 0.9948 -0.1014 0.0125 0.0058 0.1778 0.984 0.102 0.9788 -0.1775 -7.0E-4 2.0E-4 5.0E-4 -0.377 0.105 0.272 -0.135 0.038 0.097 -0.126 0.035 0.091 31 H 1 -0.4251 0.6747 0.6034 0.9028 0.3644 0.2286 0.0657 -0.6419 0.764 -0.0031 -3.0E-4 0.0034 -0.411 -0.045 0.456 -0.147 -0.016 0.163 -0.137 -0.015 0.152 32 C 13 -0.2577 0.7517 0.6071 0.4394 0.6508 -0.6192 0.8605 -0.1073 0.498 -0.0018 -0.001 0.0028 -0.934 -0.538 1.472 -0.333 -0.192 0.525 -0.312 -0.179 0.491 33 H 1 -0.1947 0.8575 0.4762 -0.321 -0.5145 0.7951 0.9268 0.0019 0.3754 -4.0E-4 -2.0E-4 6.0E-4 -0.058 -0.026 0.085 -0.021 -0.009 0.03 -0.019 -0.009 0.028 34 C 13 0.0962 0.9942 -0.0474 -0.1295 0.0598 0.9898 0.9869 -0.0891 0.1345 -3.0E-4 -2.0E-4 5.0E-4 -0.167 -0.102 0.268 -0.06 -0.036 0.096 -0.056 -0.034 0.09 35 H 1 -0.397 0.9114 -0.1084 -0.2746 -0.0053 0.9615 0.8758 0.4115 0.2524 -4.0E-4 -1.0E-4 5.0E-4 -0.199 -0.063 0.263 -0.071 -0.023 0.094 -0.067 -0.021 0.088 36 H 1 -0.1043 0.9938 0.039 -0.5069 -0.0868 0.8576 0.8557 0.0697 0.5128 -3.0E-4 -1.0E-4 4.0E-4 -0.153 -0.064 0.217 -0.055 -0.023 0.077 -0.051 -0.021 0.072 37 H 1 0.9566 -0.2906 0.0191 0.2434 0.7618 -0.6004 0.1599 0.579 0.7995 -0.0027 4.0E-4 0.0023 -0.358 0.055 0.302 -0.128 0.02 0.108 -0.119 0.018 0.101 38 C 13 -0.3169 0.8124 -0.4895 0.8412 0.0023 -0.5407 0.4381 0.5832 0.6841 -7.0E-4 -1.0E-4 8.0E-4 -0.356 -0.051 0.407 -0.127 -0.018 0.145 -0.119 -0.017 0.136 39 H 1 -0.5689 0.642 -0.514 0.7484 0.1449 -0.6472 0.3411 0.7529 0.5629 -0.0011 1.0E-4 0.001 -0.59 0.034 0.556 -0.211 0.012 0.198 -0.197 0.011 0.186 40 H 1 0.701 -0.5534 0.4499 0.7053 0.4447 -0.552 0.1055 0.7043 0.7021 -0.0027 0.0 0.0027 -1.456 0.008 1.448 -0.519 0.003 0.517 -0.486 0.003 0.483 41 H 1 -0.0813 0.8836 0.4612 0.4839 -0.3696 0.7933 0.8714 0.2876 -0.3975 -0.005 -0.004 0.009 -0.67 -0.534 1.204 -0.239 -0.191 0.429 -0.223 -0.178 0.401 42 C 13 0.323 -0.5206 0.7903 0.6724 0.7139 0.1955 0.666 -0.4683 -0.5807 -0.0042 -0.0031 0.0073 -2.249 -1.635 3.884 -0.802 -0.584 1.386 -0.75 -0.546 1.296 43 H 1 0.3522 0.8991 0.2598 0.84 -0.4261 0.3358 -0.4127 -0.1 0.9054 -0.0012 -4.0E-4 0.0016 -0.158 -0.058 0.216 -0.056 -0.021 0.077 -0.053 -0.019 0.072 44 C 13 -0.0385 0.988 -0.1495 0.9465 0.084 0.3114 -0.3203 0.1295 0.9384 -6.0E-4 -3.0E-4 9.0E-4 -0.336 -0.144 0.48 -0.12 -0.051 0.171 -0.112 -0.048 0.16 45 H 1 0.0141 0.9387 0.3444 0.9568 -0.1127 0.2682 -0.2906 -0.3257 0.8997 -0.0017 -2.0E-4 0.0019 -0.918 -0.081 0.999 -0.328 -0.029 0.357 -0.306 -0.027 0.333 46 H 1 -0.211 0.9619 0.174 0.7793 0.0581 0.6239 -0.59 -0.2672 0.7619 -7.0E-4 -1.0E-4 8.0E-4 -0.37 -0.04 0.41 -0.132 -0.014 0.146 -0.123 -0.013 0.137 47 H 1 -0.2256 0.9535 -0.1999 0.3633 0.2727 0.8909 0.904 0.1283 -0.4079 -0.001 1.0E-4 9.0E-4 -0.135 0.018 0.117 -0.048 0.006 0.042 -0.045 0.006 0.039 48 C 13 -0.1454 -0.4845 0.8626 0.5224 0.7028 0.4828 0.8402 -0.5208 -0.1509 -5.0E-4 -4.0E-4 9.0E-4 -0.268 -0.206 0.474 -0.096 -0.073 0.169 -0.089 -0.069 0.158 49 H 1 0.7529 0.5355 0.3826 0.0665 -0.6402 0.7653 0.6548 -0.5507 -0.5176 -4.0E-4 -3.0E-4 7.0E-4 -0.195 -0.161 0.356 -0.07 -0.057 0.127 -0.065 -0.054 0.119 50 H 1 0 1-A -1235.0729419 0.485103 0. 0.02928 1.757E-9 3.015E-6 5.0659593,-14.3614665,9.2955072,-2.9353388,-2.8836741,-6.2427607 C01 [X(C17H29N1O3Si1)] -0.8442795 -2.8939198 -0.3415173 294.27229999999986 AuxInfo=1/0/N:24,28,34,38,44,48,3,4,2,1,15,22,32,42,16,17,14,20,19,13,18,21/E:(1,2,3,4,5,6)(7,8)(9,10)(12,13,14)/CRV:11.2,15.3,16.3,18.2,19.1/rA:51CCCCHHHHHHHHOCC2C3C3OO1N2SiCHCHHHCHHHCHCHHHCHHHCHCHHHCHHH/rB:;s2;s1;s2;s1;s1;s3;s3;s4;s4;s2;s1s2;s3s4;s14;s15;;s14s17;s17;s16s17;s16;s21;s22;s22;s24;s24;s24;s22;s28;s28;s28;s21;s32;s32;s34;s34;s34;s32;s38;s38;s38;s21;s42;s42;s44;s44;s44;s42;s48;s48;s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-1-08 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). 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