Gaussian 16 16-Aug-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 96 96 195 195 2254 (5D, 7F) def2TZVPP RMN15 def2TZVPP SP # MN15/def2tzvpp scrf=(solvent=2-propanol,smd) guess=read 763.8503700000007 0 1 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g16 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/gfernan/job_33149489/Gau-1797753.inp" -scrdir="/scratch/gfernan/job_33149489/" nprocshared=8 mem=10GB oldchk=1.chk # MN15/def2tzvpp scrf=(solvent=2-propanol,smd) guess=read 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,70=32201,72=73,74=-73,116=-2/1,2,3 4/5=1/1 5/5=2,38=6,53=73/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 SMD(2-propanol)-MN15/Def2-TZVPP//MN15/BS1 Stoichiometry C41H44NNaO8Pd Framework group C1[X(C41H44NNaO8Pd)] Deg. of freedom 282 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 2566 A 2254 A 3453 2566 8416.2313227283 96 1.00e+00 60 T 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 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 0 763.8503700000007 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3.75200 3.75626 3.75810 3.76257 3.76330 3.76872 3.77091 3.77500 3.77549 3.78139 3.78346 3.78377 3.78768 3.79278 3.79508 3.79739 3.80272 3.80578 3.80788 3.81306 3.81383 3.81931 3.82083 3.82358 3.82535 3.83160 3.83591 3.83794 3.84476 3.84570 3.84884 3.84951 3.85210 3.85670 3.85771 3.86089 3.86414 3.86606 3.86793 3.87013 3.87215 3.87592 3.87885 3.88007 3.88433 3.88697 3.88906 3.88996 3.89582 3.89774 3.90117 3.90174 3.90677 3.90867 3.91126 3.91516 3.91753 3.92046 3.92403 3.92900 3.93047 3.93445 3.93762 3.93899 3.94168 3.94666 3.94988 3.95137 3.95722 3.95943 3.96068 3.96388 3.96605 3.96746 3.96909 3.97447 3.97534 3.98021 3.98364 3.98477 3.99184 3.99241 3.99382 3.99956 4.00141 4.00294 4.00458 4.00990 4.01157 4.01495 4.01691 4.02049 4.02651 4.02746 4.02923 4.03186 4.03380 4.03738 4.03902 4.04194 4.04525 4.04776 4.04998 4.05301 4.05719 4.05889 4.06101 4.06230 4.06553 4.07052 4.07362 4.07409 4.07672 4.07986 4.08221 4.08247 4.08371 4.08741 4.09254 4.09736 4.10014 4.10081 4.10564 4.10697 4.10743 4.11128 4.11272 4.11710 4.12109 4.12138 4.12351 4.12456 4.12726 4.12823 4.12949 4.13257 4.13757 4.13833 4.14125 4.14554 4.14705 4.15044 4.15478 4.15611 4.15782 4.16177 4.16517 4.16760 4.17066 4.17465 4.17608 4.17827 4.17954 4.18042 4.18438 4.18684 4.18843 4.19259 4.19484 4.19637 4.20007 4.20284 4.20521 4.20817 4.20907 4.21318 4.21441 4.21696 4.21962 4.22285 4.22628 4.22958 4.22972 4.23709 4.23879 4.23956 4.24109 4.24692 4.25029 4.25329 4.25616 4.25938 4.26309 4.26867 4.27134 4.27276 4.27532 4.27719 4.28178 4.28443 4.28840 4.29332 4.29776 4.30233 4.30638 4.30951 4.31321 4.31457 4.31904 4.32007 4.32358 4.32752 4.33044 4.33798 4.34024 4.34286 4.34592 4.35120 4.35316 4.35966 4.36405 4.36520 4.36801 4.37568 4.37663 4.38054 4.38509 4.39079 4.39173 4.39605 4.40213 4.40644 4.40982 4.41233 4.41349 4.42208 4.42371 4.42931 4.43286 4.43530 4.44283 4.44686 4.44805 4.45420 4.45891 4.46585 4.47081 4.47168 4.47499 4.48262 4.48686 4.49321 4.49474 4.49781 4.50212 4.50736 4.50917 4.51069 4.51491 4.51957 4.51984 4.52397 4.52808 4.53000 4.53585 4.53715 4.53892 4.54355 4.54797 4.55271 4.55499 4.55645 4.55931 4.56270 4.56719 4.57144 4.57448 4.57474 4.57963 4.58588 4.58949 4.59039 4.59143 4.59862 4.60159 4.60658 4.61023 4.61194 4.61464 4.61796 4.61984 4.62303 4.62512 4.63330 4.63835 4.64445 4.64892 4.65190 4.65325 4.65635 4.65962 4.66232 4.66511 4.66997 4.67044 4.67391 4.67788 4.67989 4.68278 4.68817 4.68930 4.69268 4.69558 4.70106 4.70337 4.70986 4.71028 4.71480 4.71945 4.72332 4.73000 4.73154 4.73665 4.73874 4.74099 4.74681 4.74806 4.74968 4.75225 4.76009 4.76259 4.76744 4.76998 4.77641 4.77797 4.78341 4.79193 4.79609 4.80214 4.80399 4.80894 4.81429 4.81627 4.82251 4.82811 4.83400 4.83909 4.84282 4.84616 4.84742 4.85246 4.85574 4.85850 4.86413 4.86715 4.86839 4.87271 4.87625 4.87867 4.88679 4.88943 4.89479 4.89895 4.90598 4.91104 4.91326 4.91925 4.92303 4.92621 4.93026 4.93048 4.93787 4.94314 4.94762 4.94878 4.95887 4.96123 4.96738 4.97055 4.97353 4.98184 4.98934 4.99626 4.99771 5.00331 5.00529 5.00993 5.01269 5.01471 5.01739 5.02112 5.02705 5.03131 5.03840 5.04746 5.04915 5.05523 5.05760 5.06178 5.06485 5.06630 5.07013 5.07251 5.07661 5.08219 5.08939 5.09223 5.09426 5.10206 5.10414 5.10459 5.10924 5.11027 5.11818 5.11948 5.12217 5.12358 5.12489 5.12844 5.13789 5.14224 5.14556 5.14773 5.15236 5.15443 5.16243 5.16785 5.16799 5.17201 5.17290 5.17804 5.18017 5.18348 5.18842 5.19207 5.19531 5.19709 5.20096 5.20338 5.20966 5.21312 5.21566 5.22169 5.22638 5.22908 5.23239 5.23865 5.24160 5.24623 5.24949 5.25379 5.25839 5.26132 5.26784 5.26905 5.27346 5.27659 5.27877 5.28173 5.29047 5.29548 5.29694 5.30189 5.30767 5.31487 5.31814 5.32190 5.32622 5.32901 5.33196 5.33994 5.34444 5.34975 5.35104 5.35512 5.37199 5.37744 5.38381 5.38715 5.39433 5.39729 5.40295 5.41423 5.41541 5.42155 5.42366 5.42990 5.43350 5.43872 5.44262 5.44887 5.45170 5.45459 5.45672 5.46120 5.46540 5.46569 5.46766 5.47501 5.48077 5.48181 5.48269 5.48931 5.49611 5.50095 5.50371 5.50665 5.51059 5.51605 5.51768 5.52426 5.52499 5.52875 5.53114 5.53956 5.54540 5.55179 5.55675 5.56096 5.57100 5.57431 5.58840 5.59085 5.59598 5.59709 5.60656 5.60974 5.61485 5.61863 5.62606 5.63716 5.65029 5.66159 5.66353 5.66915 5.67797 5.69109 5.71023 5.71775 5.72613 5.73566 5.76167 5.78192 5.78895 5.79987 5.80437 5.80487 5.81879 5.83132 5.83545 5.83980 5.84881 5.85057 5.86315 5.87712 5.88606 5.90169 5.90787 5.92625 5.94350 5.95176 5.95543 5.99155 5.99678 6.00621 6.02591 6.04400 6.06429 6.07366 6.08765 6.12345 6.13093 6.21517 6.22496 6.22737 6.24394 6.27095 6.27681 6.27771 6.33425 6.38136 6.38541 6.41413 6.42134 6.44467 6.45334 6.47127 6.48690 6.50616 6.52674 6.55620 6.57707 6.58111 6.59704 6.62776 6.63655 6.64944 6.65892 6.67629 6.67774 6.69467 6.70484 6.73367 6.74972 6.76079 6.79457 6.81119 6.82194 6.83675 6.86252 6.88093 6.89881 6.94061 6.95011 7.00229 7.01762 7.02676 7.04087 7.07174 7.08328 7.10267 7.11199 7.16866 7.20147 7.26131 7.27371 7.34875 7.36737 7.51456 21.79135 22.04936 22.09311 22.16924 22.19643 22.23466 22.25363 22.25697 22.26199 22.26570 22.28537 22.29032 22.30059 22.31024 22.35609 22.37335 22.38639 22.41058 22.43076 22.44982 22.45348 22.46463 22.48480 22.49133 22.57959 22.58949 22.61032 22.61907 22.62944 22.67397 22.70078 22.71621 22.74419 22.76564 22.77842 22.81435 22.94258 23.04509 23.08038 23.12481 23.27491 31.82007 32.16885 42.31335 42.42537 42.49272 42.50804 42.53956 42.59856 42.66479 42.77762 106.65113 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 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 C C C C C C H H H H C C H H H C C C C C H C H H C H H H C O O C H H H Pd Na C H C H H C O O C H O C H H H C H H H C N H C C H H C O O O H H H H C H H C H C C C C C C C C H C C H C H H C H H H H -0.213215 -0.259646 -0.054593 -0.234450 -0.212009 -0.119804 0.253337 0.252538 0.263226 0.246119 0.176953 -0.509016 0.196281 0.187378 0.177320 -0.233299 0.075222 -0.218904 -0.122393 -0.208619 0.234970 -0.139160 0.222299 0.237386 -0.548877 0.230911 0.103802 0.245904 0.230818 -0.404079 -0.424874 -0.584629 0.197865 0.223134 0.178240 0.268084 0.655381 -0.273754 0.265470 -0.433326 0.227533 0.229139 0.413855 -0.512972 -0.459005 -0.036027 0.240738 -0.393044 -0.346386 0.273370 0.226648 0.163415 -0.565230 0.189386 0.161783 0.190475 -0.292722 -0.201875 0.294154 -0.136782 0.401313 0.270717 0.244727 -0.537182 -0.394285 -0.205875 -0.385937 0.182239 0.181531 0.190852 0.276308 -0.228576 0.257667 0.085439 -0.076114 0.263307 -0.080992 -0.110392 -0.069376 -0.166597 -0.088296 -0.204640 -0.132234 -0.282119 0.243299 -0.162137 -0.291415 0.257555 -0.278128 0.253533 0.250938 -0.266596 0.256263 0.253686 0.248146 0.248926 -0.00000 2.7062 -4.8453 -5.0253 7.4869 -288.4621 -317.3354 -309.1726 -4.6336 3.9120 -11.7978 16.5279 -12.3454 -4.1826 -4.6336 3.9120 -11.7978 245.9567 29.4052 -52.6428 53.3512 -81.3915 -74.6586 38.7792 7.5285 -82.0730 1.4538 -19401.9087 -13723.1449 -5817.9191 138.8836 381.2621 20.6803 -466.4205 139.5042 -34.3275 -4924.0901 -4053.9491 -3305.1197 -54.8668 -115.7152 113.7494 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-EXP-1-24 GFERNAN 2024-08-16T00:00:00.000 0 SMD(2-propanol)-MN15/Def2-TZVPP//MN15/BS1 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-2533.8149942 RMSD=2.417e-09 Dipole=1.0647097,-1.9062807,-1.9771028 Quadrupole=12.2880965,-9.1784661,-3.1096303,-3.4449839,2.9085108,-8.7713739 PG=C01 [X(C41H44N1Na1O8Pd1)] 0 1.68098165 3.73619626 0. 0 0.54168465 4.53375726 0.144417 0 0.29437465 5.24596426 1.326109 0 1.19520765 5.05068226 2.391146 0 2.34006765 4.26718626 2.236291 0 2.62002465 3.60998426 1.029259 0 1.84704565 3.20990526 -0.944722 0 -0.15651035 4.61536026 -0.691418 0 1.00796665 5.55638426 3.338871 0 3.03171965 4.16135226 3.077389 0 -0.95248235 6.13580826 1.496746 0 3.89446765 2.83317626 0.842279 0 4.19417065 2.31924026 1.766839 0 3.79730065 2.08368426 0.044376 0 4.72233965 3.50724326 0.56272 0 -1.68139635 6.30565426 0.16644 0 -1.20072335 7.14057126 -0.869043 0 -2.87260135 5.61326726 -0.086711 0 -1.87638435 7.24505526 -2.084048 0 -3.56434235 5.73803626 -1.294904 0 -3.30395735 4.97309226 0.684637 0 -3.07872335 6.55457726 -2.316002 0 -1.51514135 7.94572126 -2.843066 0 -4.51537035 5.21281426 -1.424486 0 -1.83541335 5.46582126 2.56626 0 -1.30584835 5.48122926 3.527478 0 -2.78332335 6.00828526 2.684225 0 -2.04652435 4.42025826 2.299275 0 -0.55225635 7.51173226 2.099542 0 -0.80644835 8.58853326 1.441583 0 0.00529765 7.53658526 3.206732 0 -3.84284935 6.75293626 -3.597039 0 -4.12840635 7.81030526 -3.721369 0 -3.24073835 6.47677726 -4.476374 0 -4.76380235 6.15278326 -3.60626 0 0.07278265 8.56852926 -0.476304 0 1.45458365 9.18937926 2.417212 0 1.73280965 7.46987526 -1.165761 0 1.44478265 6.41699526 -1.255574 0 1.31515565 8.36068826 -2.161233 0 1.81919565 9.32601326 -2.276653 0 0.74152565 7.99677426 -3.017119 0 0.87130165 11.23983726 0.898995 0 1.19419165 11.45816426 2.088668 0 1.30754265 10.24629226 0.233342 0 2.91297965 7.72472926 -0.249035 0 3.21829165 8.77774426 -0.352084 0 2.56877065 7.57024826 1.122762 0 4.06711665 6.79505526 -0.625947 0 2.31103065 6.64526226 1.296853 0 4.35633265 7.01511926 -1.666497 0 3.68126165 5.75857526 -0.626483 0 5.26208165 6.90590226 0.310159 0 5.64345165 7.93803526 0.350641 0 4.98009765 6.61760926 1.33354 0 6.08567165 6.25363026 -0.01479 0 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