AMS 2023.101 r111868 2023-03-31 2023-06-15T00:53:17.000 GEOMETRY OPTIMIZATION FREQUENCIES DFT Becke88 Perdew86 Becke88 Perdew86 722.235467 AuxInfo=1/1/N:77,3,4,29,30,58,74,22,48,20,21,46,47,71,18,19,44,45,63,62,14,40,11,37,66,17,43,65,55,56,2,28,57,54,1;68;69/E:(2,3,4,5)(8,9)(10,11,12,13)(15,16,17,18)(21,22)(23,24)(26,27)(31,32);;/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,25.3,26.3,27.3,28.3,29.3,30.3;;/rA:80P4CCCHHHHHHCHHCHHC3C3C3C3C3C3HHHHHCCCHHHHHHCHHCHHC3C3C3C3C3C3HHHHHOC3C3OCHHHC3C3HC3C3HAuClHCHHCHHCHHH/rB:s1;s2;s2;s4;s4;s4;s3;s3;s3;s2;s11;s11;s11;s14;s14;s14;s17;s17;s18;s19;s20s21;s18;s19;s20;s21;s22;s1;s28;s28;s30;s30;s30;s29;s29;s29;s28;s37;s37;s37;s40;s40;s40;s43;s43;s44;s45;s46s47;s44;s45;s46;s47;s48;s1;s54;s55;s56;s57;s58;s58;s58;s55;s62;s63;s63;s56s65;s66;s1;s68;s62;s65;s71;s71;s71;s74;s74;s74;s77;s77;s77;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 7.58000 3.18000 1 3 1882.68408253 4700.70102510 Tetrahydrofuran DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) System Atoms P -0.3833137365 -0.8598320536 0.0019675723 C -1.9294769030 -1.1467189573 1.0560705520 C -1.9315307511 0.0796055905 1.9774107961 C -1.7347385870 -2.3948263380 1.9121579426 H -1.9203023203 -3.3064826670 1.3530783661 H -0.7142649203 -2.4253166541 2.2995257276 H -2.4107422666 -2.3753179686 2.7645745149 H -2.2490806114 0.9774755246 1.4508411784 H -0.9251867722 0.2483256883 2.3729580487 H -2.5950875304 -0.0767235702 2.8248322201 C -3.1924490967 -1.2120679276 0.1943296138 H -3.1815435257 -0.3823010604 -0.5168768402 H -3.1905394004 -2.1429561960 -0.3757966231 C -4.5061019250 -1.1507959924 0.9877667869 H -4.5718700944 -0.2033978663 1.5222048759 H -4.5323549660 -1.9651263559 1.7124856003 C -5.6704969724 -1.2758372882 0.0450233315 C -6.1824387538 -2.5235137718 -0.2892347082 C -6.2301451741 -0.1467063000 -0.5401137126 C -7.2326439738 -2.6406749267 -1.1830266707 C -7.2800440388 -0.2598240616 -1.4345595164 C -7.7843469347 -1.5082846870 -1.7586132411 H -5.7592242671 -3.4112940755 0.1596543330 H -5.8443191033 0.8305537564 -0.2862457318 H -7.6233326615 -3.6175080514 -1.4296686261 H -7.7080195691 0.6275491250 -1.8783858931 H -8.6056142904 -1.5984342467 -2.4545310995 C -0.2323398877 -2.0049868574 -1.4753966647 C -0.4996004432 -3.4340016932 -1.0005147664 C -1.1550672087 -1.6423425313 -2.6359751280 H -0.9351787095 -2.2941099008 -3.4798002574 H -2.1989324920 -1.7753541933 -2.3670158748 H -1.0101381247 -0.6128843304 -2.9493579216 H 0.0446004924 -3.6340181099 -0.0771898531 H -0.1583057065 -4.1435228178 -1.7526780915 H -1.5597420786 -3.6062517707 -0.8360982592 C 1.2464351005 -1.9479333891 -1.9053256564 H 1.8606349320 -2.3200865393 -1.0779001488 H 1.3863567928 -2.6318925380 -2.7469285739 C 1.7779327992 -0.5682316436 -2.3043078079 H 1.6578146961 0.1191622956 -1.4641219143 H 1.2216039511 -0.1834063112 -3.1593153298 C 3.2378627319 -0.6650517586 -2.6467592004 C 3.6589981294 -0.7847024397 -3.9647884211 C 4.1926934562 -0.6724490636 -1.6368242525 C 5.0044240213 -0.9046494738 -4.2685896043 C 5.5377137085 -0.7921002723 -1.9365010401 C 5.9474128220 -0.9086693169 -3.2548888281 H 2.9277881066 -0.7812247701 -4.7609927019 H 3.8770257774 -0.5827281969 -0.6051544725 H 5.3180565820 -0.9948161721 -5.2987368196 H 6.2665728961 -0.7945246672 -1.1384927178 H 6.9978602402 -1.0013570209 -3.4896357336 O -0.7517393424 0.4697798568 -0.8187392197 C -0.8029645645 1.8009325587 -0.4389293119 C 0.2801847358 2.4641670969 0.1511803286 O 1.3978572503 1.7169537769 0.3986016908 C 2.5358075603 2.3704364467 0.9282763629 H 2.3181660444 2.8215414392 1.8995411833 H 3.2842397849 1.5926941521 1.0665837610 H 2.9098275298 3.1265923546 0.2338290956 C -1.9553671309 2.5038743152 -0.7512321520 C -2.0582665476 3.8531997881 -0.4684340214 H -2.9638834075 4.3836675888 -0.7165560842 C -1.0037565419 4.5217915105 0.1358994582 C 0.1574557601 3.8186590197 0.4330423911 H 0.9779029561 4.3467152894 0.8909152088 Au 1.4383732324 -0.8639909133 1.3256553439 Cl 3.3284150156 -0.8898492986 2.6842584047 H -2.7689108280 1.9750812286 -1.2233154093 C -1.0850023551 5.9935899529 0.4168127140 H -2.1195871491 6.2741906092 0.6204551176 H -0.4843842062 6.2401004895 1.2939846845 C -0.5754209680 6.8057951159 -0.7818093585 H -1.1712239131 6.5554366694 -1.6619317615 H 0.4585854543 6.5240827428 -0.9917723005 C -0.6541712376 8.3048341753 -0.5189191978 H -0.2909626260 8.8608380858 -1.3801479652 H -0.0488126063 8.5747676503 0.3438793620 H -1.6813031973 8.6056949756 -0.3240933821 End End Task GeometryOptimization GeometryOptimization CalcPropertiesOnlyIfConverged Yes End UseSymmetry False Properties PESPointCharacter Yes End Engine ADF Basis Type TZ2P Core Small End XC GGA BP86 dispersion Grimme3 BJDAMP End Relativity Level Scalar End NumericalQuality Good Solvation Solv name=Tetrahydrofuran cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR LAST End EndEngine 30.97376100 12.00000000 12.00000000 12.00000000 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 12.00000000 12.00000000 12.00000000 12.00000000 12.00000000 12.00000000 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 12.00000000 12.00000000 12.00000000 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 12.00000000 12.00000000 12.00000000 12.00000000 12.00000000 12.00000000 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 15.99491400 12.00000000 12.00000000 15.99491400 12.00000000 1.00782500 1.00782500 1.00782500 12.00000000 12.00000000 1.00782500 12.00000000 12.00000000 1.00782500 196.96655100 34.96885200 1.00782500 12.00000000 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 12.00000000 1.00782500 1.00782500 1.00782500 P C C C H H H H H H C H H C H H C C C C C C H H H H H C C C H H H H H H C H H C H H C C C C C C H H H H H O C C O C H H H C C H C C H Au Cl H C H H C H H C H H H NOSYM 0 SCF CONVERGED 722.235467 AuxInfo=1/1/N:77,3,4,29,30,58,74,22,48,20,21,46,47,71,18,19,44,45,63,62,14,40,11,37,66,17,43,65,55,56,2,28,57,54,1;68;69/E:(2,3,4,5)(8,9)(10,11,12,13)(15,16,17,18)(21,22)(23,24)(26,27)(31,32);;/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,25.3,26.3,27.3,28.3,29.3,30.3;;/rA:80P4CCCHHHHHHCHHCHHC3C3C3C3C3C3HHHHHCCCHHHHHHCHHCHHC3C3C3C3C3C3HHHHHOC3C3OCHHHC3C3HC3C3HAuClHCHHCHHCHHH/rB:s1;s2;s2;s4;s4;s4;s3;s3;s3;s2;s11;s11;s11;s14;s14;s14;s17;s17;s18;s19;s20s21;s18;s19;s20;s21;s22;s1;s28;s28;s30;s30;s30;s29;s29;s29;s28;s37;s37;s37;s40;s40;s40;s43;s43;s44;s45;s46s47;s44;s45;s46;s47;s48;s1;s54;s55;s56;s57;s58;s58;s58;s55;s62;s63;s63;s56s65;s66;s1;s68;s62;s65;s71;s71;s71;s74;s74;s74;s77;s77;s77;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.001868 26452.70510400 536.62761000 28060.39071107 11.31019676 18.81283116 P C C C H H H H H H C H H C H H C C C C C C H H H H H C C C H H H H H H C H H C H H C C C C C C H H H H H O C C O C H H H C C H C C H Au Cl H C H H C H H C H H H -0.01822841 0.02376583 -0.00950784 -0.01588290 0.02033122 -0.00688578 -0.02618375 0.02342845 -0.01150414 -0.00417725 0.02480865 -0.00274507 -0.01103850 0.02120214 0.00473460 0.00258356 0.02785579 -0.01700225 0.00841456 0.02861935 0.00851123 -0.02981986 0.01942754 -0.01660748 -0.02926779 0.03183417 -0.00794586 -0.02832118 0.02158286 -0.01404830 -0.01674785 0.01209898 -0.00468879 -0.03890615 0.03195427 0.01817070 0.00409754 0.02891866 -0.02951367 -0.01440015 -0.04608334 0.00073732 -0.04987511 -0.05747002 0.01338258 0.02128254 -0.05611849 -0.00946374 -0.01342147 -0.08458274 0.00542602 0.10854085 -0.10009005 -0.08562923 -0.13685172 -0.10405907 0.10336917 0.10784430 -0.13383412 -0.07874644 -0.13996488 -0.13789929 0.11120481 -0.01710352 -0.15247050 0.01994476 0.20445523 -0.08657890 -0.16218034 -0.23164620 -0.09367093 0.17476366 0.20360568 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