AMS 2023.101 r111868 2023-03-31 2023-06-14T13:57:52.000 GEOMETRY OPTIMIZATION FREQUENCIES DFT Becke88 Perdew86 Becke88 Perdew86 738.230381 AuxInfo=1/1/N:5,6,31,32,73,78,24,50,22,23,48,49,20,21,46,47,65,67,16,42,60,13,39,57,64,19,45,63,68,66,4,30,72,77,56,2;1;3/E:(1,2,3,4)(7,8)(9,10,11,12)(13,14,15,16)(19,20)(22,23)(26,27)(31,32);;/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.3,26.3,27.3,28.3,29.3,30.3;;/rA:81AuP4ClCCCHHHHHHCHHCHHC3C3C3C3C3C3HHHHHCCCHHHHHHCHHCHHC3C3C3C3C3C3HHHHHOCHHCHHC3C3C3C3C3C3HHHOCHHHOCHHH/rB:s1;s1;s2;s4;s4;s6;s6;s6;s5;s5;s5;s4;s13;s13;s13;s16;s16;s16;s19;s19;s20;s21;s22s23;s20;s21;s22;s23;s24;s2;s30;s30;s32;s32;s32;s31;s31;s31;s30;s39;s39;s39;s42;s42;s42;s45;s45;s46;s47;s48s49;s46;s47;s48;s49;s50;s2;s56;s57;s57;s57;s60;s60;s60;s63;s63;s64;s65;s66s67;s64;s65;s67;s68;s72;s73;s73;s73;s66;s77;s78;s78;s78;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 7.58000 3.18000 1 3 1785.87228434 4773.34632915 Tetrahydrofuran DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) System Atoms Au -0.7825978872 1.0462819688 -2.4156788428 P -0.5668676890 0.0969701240 -0.3821175426 Cl -0.9632283430 2.0208129767 -4.5140823447 C 0.0389107456 -1.6853266626 -0.5471541959 C 1.4265976238 -1.5293637883 -1.1760079151 C -0.8687631624 -2.4212004535 -1.5310594046 H -0.3639694479 -3.2980739880 -1.9311251303 H -1.7946869354 -2.7466121535 -1.0672973729 H -1.1121886234 -1.7707131985 -2.3733222512 H 2.1410750768 -1.1409052243 -0.4523860369 H 1.3774619238 -0.8562916762 -2.0367739124 H 1.7923974354 -2.4901195690 -1.5306340323 C 0.1317372642 -2.3819552777 0.8138425085 H 0.6532871661 -1.7217001348 1.5118995042 H -0.8755294103 -2.5572916655 1.1941805900 C 0.8629003663 -3.7340332460 0.7740720337 H 1.9398281575 -3.5698441145 0.7344308217 H 0.5606899298 -4.2817368504 -0.1201071237 C 0.5233513639 -4.5699106036 1.9785113208 C -0.7371512162 -5.1488580435 2.0876384470 C 1.4446715925 -4.7841503490 2.9942937635 C -1.0728927875 -5.9158964198 3.1881951509 C 1.1113009167 -5.5534191642 4.0968594185 C -0.1474951500 -6.1195995574 4.1991011110 H -1.4601752370 -5.0056918597 1.2962252180 H 2.4294645936 -4.3464744187 2.9321414655 H -2.0556759251 -6.3605757446 3.2561541752 H 1.8414442305 -5.7099874224 4.8776393576 H -0.4065659234 -6.7210901899 5.0585081868 C -2.0737456013 0.2801681446 0.7241845577 C -3.1019104767 -0.7887295287 0.3506864073 C -1.7250058267 0.2035635680 2.2084079034 H -0.9082630989 0.8761785941 2.4521691303 H -2.5962656722 0.4846297410 2.7972770669 H -1.4349352471 -0.8042733800 2.4904329145 H -3.2478110415 -0.8150650043 -0.7288603924 H -4.0589666782 -0.5545611763 0.8143285259 H -2.7991491658 -1.7735837739 0.6945923493 C -2.7088565104 1.6399831692 0.3739270430 H -3.0264458298 1.6162765539 -0.6739685860 H -3.6084479977 1.7628018148 0.9828459919 C -1.8207461212 2.8711425365 0.5702859285 H -0.9523172724 2.7923731251 -0.0885754668 H -1.4816646146 2.9303700277 1.6041469705 C -2.5870584469 4.1132368101 0.2103958107 C -3.2564946313 4.8453502495 1.1825502368 C -2.6690372904 4.5258064431 -1.1141493627 C -3.9900809147 5.9681340669 0.8401420954 C -3.4017866486 5.6474209551 -1.4593882181 C -4.0647313041 6.3718472806 -0.4822490079 H -3.2011293053 4.5359632064 2.2166656460 H -2.1534407264 3.9640412965 -1.8825220921 H -4.5043581534 6.5300832031 1.6064052068 H -3.4538301919 5.9553119276 -2.4939500986 H -4.6361553172 7.2481031678 -0.7516507051 O 0.5438505264 0.7733375616 0.5523556687 C 1.6022554759 1.6090064244 0.0665762359 H 1.1925782567 2.5806270364 -0.2315811468 H 2.0856575414 1.1571651520 -0.8024160019 C 2.6119658940 1.7912353377 1.2001947543 H 2.1025416921 2.2356619667 2.0551590141 H 3.3830545029 2.4796493205 0.8529576011 C 3.2235376502 0.4735190829 1.5905992045 C 2.7446110989 -0.2171410007 2.7006011278 C 4.2345656207 -0.0903350719 0.8346070233 C 3.2706697709 -1.4448781945 3.0611726855 C 4.7667102765 -1.3276839800 1.1727140859 C 4.2965246245 -2.0170704936 2.2762082442 H 1.9560539983 0.2265301275 3.2863039963 H 4.6215099968 0.4309359014 -0.0281444051 H 5.5522753091 -1.7430680998 0.5627455263 O 4.7423050558 -3.2404379305 2.6919285947 C 5.8226819137 -3.8308005981 2.0030604838 H 5.5629914846 -4.0495923547 0.9623271160 H 6.7113864699 -3.1930832865 2.0330556370 H 6.0259307646 -4.7624485156 2.5281258178 O 2.8827539814 -2.1750812048 4.1449312191 C 1.8272720781 -1.6857937893 4.9410509527 H 0.9063668760 -1.5818957416 4.3593329562 H 1.6786512527 -2.4344754957 5.7165730352 H 2.0845495017 -0.7276279260 5.4030063160 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 196.96655100 30.97376100 34.96885200 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 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 15.99491400 12.00000000 1.00782500 1.00782500 1.00782500 15.99491400 12.00000000 1.00782500 1.00782500 1.00782500 Au P Cl 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 H H C H H C C C C C C H H H O C H H H O C H H H NOSYM 0 SCF CONVERGED 738.230381 AuxInfo=1/1/N:5,6,31,32,73,78,24,50,22,23,48,49,20,21,46,47,65,67,16,42,60,13,39,57,64,19,45,63,68,66,4,30,72,77,56,2;1;3/E:(1,2,3,4)(7,8)(9,10,11,12)(13,14,15,16)(19,20)(22,23)(26,27)(31,32);;/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.3,26.3,27.3,28.3,29.3,30.3;;/rA:81AuP4ClCCCHHHHHHCHHCHHC3C3C3C3C3C3HHHHHCCCHHHHHHCHHCHHC3C3C3C3C3C3HHHHHOCHHCHHC3C3C3C3C3C3HHHOCHHHOCHHH/rB:s1;s1;s2;s4;s4;s6;s6;s6;s5;s5;s5;s4;s13;s13;s13;s16;s16;s16;s19;s19;s20;s21;s22s23;s20;s21;s22;s23;s24;s2;s30;s30;s32;s32;s32;s31;s31;s31;s30;s39;s39;s39;s42;s42;s42;s45;s45;s46;s47;s48s49;s46;s47;s48;s49;s50;s2;s56;s57;s57;s57;s60;s60;s60;s63;s63;s64;s65;s66s67;s64;s65;s67;s68;s72;s73;s73;s73;s66;s77;s78;s78;s78;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.002352 29062.37108300 657.42962000 30975.30674601 16.54944899 21.39112522 Au P Cl 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 H H C H H C C C C C C H H H O C H H H O C H H H -0.01899779 -0.01811979 -0.01431999 0.02758105 -0.00084786 -0.01158758 -0.07151839 -0.03077484 -0.01440741 0.03215905 -0.00021353 -0.00569118 0.02759094 -0.00113527 -0.01721915 0.02606158 -0.00919118 0.00565952 0.01809922 -0.01775089 0.01913594 0.02439486 0.00423017 0.00995148 0.03013057 -0.02155191 -0.00320010 0.03245202 0.00446741 -0.02493063 0.01953711 -0.00682479 -0.02154859 0.02644605 -0.00284885 -0.01322935 0.04373224 0.00551101 -0.00289414 0.01915063 0.02170079 0.00208261 0.04295821 -0.02431296 -0.01413489 0.08591347 0.02382216 0.00627374 0.09643285 0.05931233 0.08057101 0.15767476 0.03064916 -0.03586221 0.01485310 -0.01122561 -0.02690318 0.00192417 -0.10412847 -0.15920276 -0.04665092 0.05306122 0.07444402 -0.07243675 -0.13449239 -0.18981669 -0.12210217 0.02684854 0.04658509 -0.13493357 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76 77 78 79 80 81 Au P Cl 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 H H C H H C C C C C C H H H O C H H H O C H H H 0.01485702 1.32117042 -0.40689449 -0.16422431 0.18578339 0.18498436 -0.05892834 -0.06961406 -0.09862384 -0.08072178 -0.09111961 -0.05947846 0.14337196 -0.08423502 -0.08361149 0.16149338 -0.07023905 -0.06839452 0.01422613 0.04574008 0.06018140 0.05032085 0.06050177 0.04889555 -0.06057324 -0.05569022 -0.05684902 -0.05531227 -0.05726165 -0.16204111 0.19540144 0.20024900 -0.06216005 -0.06047689 -0.07206760 -0.07438717 -0.05653299 -0.06730493 0.13437126 -0.10550857 -0.06886973 0.15190031 -0.09891740 -0.06644849 0.01364647 0.04480654 0.04349411 0.05170617 0.05372766 0.04813540 -0.05843102 -0.09507977 -0.05529499 -0.05479430 -0.05553701 -0.65662998 0.29018061 -0.06358716 -0.07444894 0.17254701 -0.05728043 -0.05207293 0.00670251 0.03656940 0.04044003 0.13811624 0.03420664 0.13346072 -0.05572156 -0.05842275 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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 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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