Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 23-Nov-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 6 6 30 31 88 (5D, 7F) def2SVP 12 12 C1[X(F5S)] C1[X(F5S)] UwB97XD def2SVP FOpt #opt freq wb97xd scrf=(solvent=diethylether) def2svp 127.05701599999999 0 2 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6nS5FFFFF/rB:s1;s1;s1;s1;s1;/rC:.0002,0,.1966;-.0002,1.6225,.2372;-1.6225,-.0001,.2367;0,-.0001,-1.373;-.0001,-1.6224,.2372;1.6226,0,.2371; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/NSF5/PCM/SF5_Radical.log nprocshared=51 mem=300GB chk=SF5_Radical.chk # opt freq wb97xd scrf=(solvent=diethylether) def2svp 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=1,72=8,74=-58/1,2,3 4//1 5/5=2,38=5,53=8/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=8,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.623 1.6232 1.5696 1.623 1.6229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 2 2 2 3 3 4 4 5 1 1 1 1 1 1 1 1 3 4 6 4 5 5 6 6 89.9538 91.4382 89.9807 91.4063 89.9487 91.4304 91.4372 89.9745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A9 A10 A11 A12 2 3 2 3 1 1 1 1 5 6 5 6 3 2 3 2 -1 -1 -2 -2 179.9025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9345 182.8671 177.1572 D1 D2 D3 D4 D5 2 2 2 3 4 1 1 1 1 1 4 6 6 5 6 3 3 4 4 5 -89.9891 88.6805 -91.4382 91.4055 -91.4302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 94 A 88 A 162 94 412.4972028018 6 1.00e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 32 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02105 0.08160 0.12478 0.13562 0.15237 0.21402 0.23657 0.33061 0.47011 0.47020 0.47301 0.56699 -6.81099021e-08 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 3.06804 3.06815 2.96770 3.06806 3.06797 1.57034 1.59506 1.57012 1.59533 1.57029 1.59516 1.59513 1.57006 3.14063 3.14046 3.19020 3.09274 -1.57094 1.54763 -1.59505 1.59533 -1.59515 0.00001 -0.00003 0.00001 0.00000 0.00004 -0.00002 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00004 0.00003 -0.00004 -0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00003 -0.00000 -0.00008 -0.00005 -0.00012 -0.00008 -0.00008 -0.00003 0.00006 0.00002 -0.00000 -0.00003 0.00004 0.00005 0.00002 -0.00005 -0.00000 0.00010 -0.00005 0.00002 0.00001 -0.00006 -0.00000 -0.00004 0.00011 0.00000 0.00015 0.00010 0.00017 -0.00013 0.00009 0.00013 -0.00022 -0.00014 -0.00001 0.00008 0.00014 -0.00027 0.00000 0.00007 0.00014 0.00013 -0.00005 -0.00009 -0.00023 0.00001 0.00004 -0.00005 0.00004 0.00002 0.00009 -0.00016 0.00015 0.00016 -0.00022 -0.00017 0.00003 0.00014 0.00016 -0.00032 0.00000 0.00017 0.00009 0.00016 -0.00004 -0.00015 -0.00023 -0.00003 3.06808 3.06810 2.96774 3.06808 3.06806 1.57019 1.59520 1.57027 1.59511 1.57012 1.59518 1.59526 1.57022 3.14031 3.14046 3.19037 3.09283 -1.57078 1.54759 -1.59520 1.59510 -1.59518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000024 0.000309 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.397935e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.6235 1.6236 1.5704 1.6235 1.6235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 2 2 2 3 3 4 4 5 1 1 1 1 1 1 1 1 3 4 6 4 5 5 6 6 89.974 91.39 89.9612 91.4058 89.9708 91.3957 91.3941 89.958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A9 A10 A11 2 3 2 1 1 1 5 6 5 3 2 3 -1 -1 -2 179.9448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9351 182.7852 D1 D2 D3 D4 2 2 2 3 1 1 1 1 4 6 6 5 3 3 4 4 -90.0081 88.6728 -91.3894 91.4055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 127.05701599999999 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6nS5FFFFF/rB:s1;s1;s1;s1;s1;/rC:.0002,0,.1966;-.0002,1.6225,.2372;-1.6225,-.0001,.2367;0,-.0001,-1.373;-.0001,-1.6224,.2373;1.6226,0,.2371; 0.000000 1.622985 0.000000 1.623202 2.294476 0.000000 1.569597 2.285956 2.285493 0.000000 1.622968 3.244936 2.294360 2.285790 0.000000 1.622933 2.294825 3.245136 2.285898 2.294687 0.000000 F5S(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 127.05701599999999 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6nS5FFFFF/rB:s1;s1;s1;s1;s1;/rC:-.0002,.0001,-.2077;.0608,1.6214,-.2483;1.6213,-.0607,-.2481;.0003,-.0001,1.3619;-.0605,-1.6213,-.2484;-1.6215,.0606,-.2478; 3.5761817 3.5758687 2.5261611 -89.38356 -24.89914 -24.86867 -24.86865 -24.86854 -24.86838 -8.39290 -6.34633 -6.34633 -6.34548 -1.45973 -1.34653 -1.34648 -1.34561 -1.30201 -0.91099 -0.74057 -0.74055 -0.73375 -0.62916 -0.62472 -0.62471 -0.60591 -0.57757 -0.55122 -0.55071 -0.55069 -0.53979 -0.53975 -0.51345 -0.39584 0.06478 0.15588 0.15595 0.40524 0.56058 0.56063 0.57752 0.66136 0.70263 0.70268 0.91799 0.96705 1.11694 1.14881 1.14884 1.19909 1.20741 1.21946 1.21947 1.22491 1.25514 1.32692 1.32699 1.36247 1.47843 1.49880 1.49884 1.64702 1.65109 2.00146 2.00162 2.21692 3.03886 3.03887 3.04429 3.06786 3.07536 3.08453 3.09753 3.09799 3.09804 3.09935 3.11010 3.11014 3.11153 3.11528 3.18437 3.18438 3.25040 3.27745 3.27762 3.30050 3.40416 3.40926 3.40935 3.65890 3.82271 -89.37926 -24.89937 -24.86377 -24.86374 -24.86363 -24.86349 -8.38797 -6.34346 -6.34346 -6.33632 -1.45300 -1.33914 -1.33378 -1.33373 -1.28889 -0.89121 -0.72716 -0.72714 -0.71211 -0.62468 -0.61298 -0.61297 -0.58255 -0.57148 -0.54314 -0.54312 -0.53723 -0.53352 -0.53348 -0.50803 -0.10670 0.07515 0.18087 0.18093 0.41200 0.58163 0.58334 0.58340 0.67266 0.70880 0.70886 0.95400 0.97286 1.12055 1.15339 1.15342 1.20114 1.21613 1.22708 1.22709 1.23941 1.26159 1.33204 1.33211 1.37199 1.48155 1.50085 1.50089 1.65365 1.65616 2.01078 2.01094 2.21993 3.04382 3.04383 3.05478 3.06781 3.08340 3.08465 3.10200 3.10238 3.10242 3.10424 3.11358 3.11363 3.11583 3.12004 3.19561 3.19561 3.26053 3.28994 3.29011 3.31024 3.41134 3.41482 3.41491 3.66695 3.83476 2-A. -0.0039 0.0006 -0.6278 0.6278 -39.3453 -39.3425 -35.3602 0.0001 0.0012 -0.0002 -1.3293 -1.3266 2.6558 0.0001 0.0012 -0.0002 -0.0057 -0.0003 -0.2110 -0.0006 0.0002 2.0376 -0.0012 0.0002 2.0389 0.0001 -184.6128 -184.5824 -85.8733 0.3985 0.0035 -0.3980 -0.0006 0.0012 -0.0002 -58.0106 -43.4751 -43.4720 -0.0001 0.0002 -0.0000 0 0 0 0 0 0 127.05701599999999 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6nS5FFFFF/rB:s1;s1;s1;s1;s1;/rC:-.0001,0,.1974;.0001,1.6231,.2368;-1.6232,-.0001,.2369;.0002,0,-1.3731;.0001,-1.6231,.2369;1.6229,0,.2371; 0.000000 1.623536 0.000000 1.623597 2.295548 0.000000 1.570442 2.286012 2.286365 0.000000 1.623547 3.246124 2.295493 2.286133 0.000000 1.623499 2.295222 3.246127 2.286065 2.295166 0.000000 F5S(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 127.05701599999999 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6nS5FFFFF/rB:s1;s1;s1;s1;s1;/rC:.0001,0,-.2084;.2483,1.604,-.2478;1.6041,-.2484,-.2479;-.0002,.0001,1.3621;-.2485,-1.6039,-.2479;-1.6038,.2483,-.2482; 3.5740783 3.5740737 2.5244661 0.7537 1 2 3 4 5 6 S F F F F F 33 19 19 19 19 19 2.06518 0.13611 0.13592 -0.00174 0.13606 0.13606 709.33324 572.66027 571.87142 -7.32671 572.48167 572.45656 253.10774 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-7.0E-4 1.0 4.0E-4 1.0 7.0E-4 -5.0E-4 -0.0172 0.0086 0.0086 -8.638 4.318 4.319 -3.082 1.541 1.541 -2.881 1.44 1.441 4 F 19 0.018 0.4743 0.8802 0.9993 -0.0371 -4.0E-4 0.0325 0.8796 -0.4747 -0.5263 -0.5173 1.0436 -264.297 -259.814 524.111 -94.308 -92.708 187.016 -88.16 -86.665 174.825 5 F 19 1 2 3 4 5 6 16 9 9 9 9 9 -0.000248022 -0.000027374 0.000923787 0.000007889 0.000316329 -0.000138062 -0.000247369 -0.000037728 -0.000071061 0.000069378 0.000020170 -0.000462227 0.000107919 -0.000337713 -0.000118389 0.000310207 0.000066317 -0.000134048 0.000923787 0.000296243 0.7537 9 -896.586035245 0.7538 1 2 3 4 5 6 S F F F F F 33 19 19 19 19 19 2.06334 0.13554 0.13563 -0.00174 0.13553 0.13553 708.70065 570.29415 570.66130 -7.32601 570.24366 570.24259 252.88202 203.49513 203.62614 -2.61410 203.47712 203.47674 236.39709 190.22965 190.35212 -2.44369 190.21281 190.21245 1 2 3 4 5 6 -0.873587 -0.489559 0.661937 0.008722 -0.489322 0.661539 -0.873529 0.661468 -0.489686 0.008726 0.661326 -0.489441 1.747116 -0.171909 -0.172251 -0.017448 -0.172003 -0.172098 1 2 3 4 5 6 0.000009 0.182265 -0.182793 0.000001 0.182914 -0.182531 -0.000619 0.100331 0.649318 0.000023 -0.100692 -0.648978 0.000000 0.649171 -0.100587 -0.000005 -0.649010 0.100452 PT623.400S 2024-11-23T22:22:58.000 -89.38367 -24.89895 -24.86873 -24.86872 -24.86867 -24.86851 -8.39301 -6.34643 -6.34643 -6.34559 -1.45936 -1.34642 -1.34641 -1.34532 -1.30202 -0.91112 -0.74049 -0.74048 -0.73353 -0.62907 -0.62454 -0.62453 -0.60591 -0.57744 -0.55125 -0.55074 -0.55074 -0.53970 -0.53968 -0.51355 -0.39635 0.06419 0.15525 0.15526 0.40548 0.56025 0.56027 0.57723 0.66138 0.70279 0.70280 0.91739 0.96645 1.11700 1.14883 1.14886 1.19920 1.20715 1.21939 1.21939 1.22472 1.25494 1.32684 1.32687 1.36227 1.47810 1.49870 1.49872 1.64688 1.65161 2.00067 2.00072 2.21744 3.03902 3.03903 3.04432 3.06816 3.07524 3.08478 3.09755 3.09801 3.09801 3.09934 3.11009 3.11010 3.11147 3.11522 3.18410 3.18413 3.25015 3.27666 3.27670 3.29987 3.40389 3.40874 3.40879 3.65775 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-0.4697 0.8799 0.9883 -0.1523 -8.0E-4 0.1344 0.8696 0.4752 -0.5267 -0.5177 1.0444 -264.504 -260.018 524.521 -94.381 -92.781 187.162 -88.229 -86.733 174.962 2 F 19 -0.4695 0.0724 0.88 0.1529 0.9882 3.0E-4 0.8696 -0.1347 0.475 -0.5269 -0.518 1.0449 -264.645 -260.155 524.799 -94.432 -92.83 187.261 -88.276 -86.778 175.054 3 F 19 -9.0E-4 2.0E-4 1.0 0.988 -0.1543 9.0E-4 0.1543 0.988 -1.0E-4 -0.0174 0.0087 0.0087 -8.763 4.38 4.382 -3.127 1.563 1.564 -2.923 1.461 1.462 4 F 19 0.0733 0.4694 0.8799 0.9881 -0.1535 -4.0E-4 0.1349 0.8695 -0.4751 -0.5266 -0.5177 1.0443 -264.49 -260.002 524.492 -94.377 -92.775 187.152 -88.224 -86.727 174.952 5 F 19 0.0005 0.0000 -0.6374 0.6374 -39.3465 -39.3468 -35.3611 -0.0001 -0.0003 -0.0002 -1.3283 -1.3287 2.6570 -0.0001 -0.0003 -0.0002 -0.0019 -0.0000 -0.2197 -0.0001 0.0004 2.0384 0.0002 0.0001 2.0374 -0.0002 -184.2432 -184.2441 -85.8974 1.5397 -0.0026 -1.5399 -0.0035 -0.0020 -0.0032 -58.5051 -43.4958 -43.4953 -0.0010 -0.0007 0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -896.5860352 0.75375 0. 0.750011 4.123E-9 2.222E-5 -0.9875874,-0.9878388,1.9754262,0.0000009,-0.0002337,0.000179 C01 [X(F5S1)] -0.0002044 0.0000407 0.250791 0.000030187 -0.000006448 -0.000023950 -0.000029521 0.000008786 0.000022961 0.000031385 0.000007225 -0.000015071 -0.000035403 -0.000011716 -0.000014646 -0.000033594 -0.000001165 0.000011231 0.000036947 0.000003318 0.000019475 127.05701599999999 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6nS5FFFFF/rB:s1;s1;s1;s1;s1;/rC:-.0001,0,.1974;.0001,1.6231,.2368;-1.6232,-.0001,.2369;.0002,0,-1.3731;.0001,-1.6231,.2369;1.6229,0,.2371; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 12 C1[X(F5S)] UwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 127.05701599999999 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6nS5FFFFF/rB:s1;s1;s1;s1;s1;/rC:-.0001,0,.1974;.0001,1.6231,.2368;-1.6232,-.0001,.2369;.0002,0,-1.3731;.0001,-1.6231,.2369;1.6229,0,.2371; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.6235 1.6236 1.5704 1.6235 1.6235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 2 2 2 3 3 4 4 5 1 1 1 1 1 1 1 1 3 4 6 4 5 5 6 6 89.974 91.39 89.9612 91.4058 89.9708 91.3957 91.3941 89.958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A9 A10 A11 A12 2 3 2 3 1 1 1 1 5 6 5 6 3 2 3 2 -1 -1 -2 -2 179.9448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9351 182.7852 177.2009 D1 D2 D3 D4 D5 2 2 2 3 4 1 1 1 1 1 4 6 6 5 6 3 3 4 4 5 -90.0081 88.6728 -91.3894 91.4055 -91.3951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00086 0.09662 0.14990 0.16233 0.16865 0.20880 0.26062 0.26866 0.27578 0.30499 0.33056 0.40888 Angle between quadratic step and forces= 69.70 degrees. 1 2 0.00013803 0.00000010 0.00000009 0.00000002 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 3.06804 3.06815 2.96770 3.06806 3.06797 1.57034 1.59506 1.57012 1.59533 1.57029 1.59516 1.59513 1.57006 3.14063 3.14046 3.19020 3.09274 -1.57094 1.54763 -1.59505 1.59533 -1.59515 0.00001 -0.00003 0.00001 0.00000 0.00004 -0.00002 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00004 0.00003 -0.00004 -0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00008 0.00001 0.00001 0.00010 -0.00014 0.00015 0.00008 -0.00013 -0.00009 0.00005 0.00008 0.00014 -0.00023 -0.00006 0.00019 0.00005 0.00014 -0.00123 -0.00015 -0.00013 -0.00005 0.00003 -0.00008 0.00001 0.00001 0.00010 -0.00014 0.00015 0.00008 -0.00013 -0.00009 0.00005 0.00008 0.00014 -0.00023 -0.00006 0.00019 0.00005 0.00014 -0.00123 -0.00015 -0.00013 -0.00005 3.06807 3.06807 2.96772 3.06807 3.06807 1.57020 1.59521 1.57020 1.59521 1.57020 1.59521 1.59521 1.57020 3.14040 3.14040 3.19040 3.09279 -1.57080 1.54640 -1.59520 1.59520 -1.59520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000024 0.000284 0.000138 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.603152e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.6235 1.6236 1.5704 1.6235 1.6235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 2 2 2 3 3 4 4 5 1 1 1 1 1 1 1 1 3 4 6 4 5 5 6 6 89.974 91.39 89.9612 91.4058 89.9708 91.3957 91.3941 89.958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A9 A10 A11 2 3 2 1 1 1 5 6 5 3 2 3 -1 -1 -2 179.9448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9351 182.7852 D1 D2 D3 D4 2 2 2 3 1 1 1 1 4 6 6 5 3 3 4 4 -90.0081 88.6728 -91.3894 91.4055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 94 A 88 A 88 162 94 31 30 412.3649115335 6 6 6 1.00e+00 60 F 0.000000 1.623536 0.000000 1.623597 2.295548 0.000000 1.570442 2.286012 2.286365 0.000000 1.623547 3.246124 2.295493 2.286133 0.000000 1.623499 2.295222 3.246127 2.286065 2.295166 0.000000 F5S(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 127.05701599999999 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6nS5FFFFF/rB:s1;s1;s1;s1;s1;/rC:.0001,0,-.2084;.2483,1.604,-.2478;1.6041,-.2484,-.2479;-.0002,.0001,1.3621;-.2485,-1.6039,-.2479;-1.6038,.2483,-.2482; 3.5740783 3.5740737 2.5244661 1 -896.586035245 0.7538 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=77695200. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 1.67D-14 4.76D-09 XBig12= 1.81D+01 1.73D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.67D-14 4.76D-09 XBig12= 2.52D+00 2.52D-01. 18 vectors produced by pass 2 Test12= 1.67D-14 4.76D-09 XBig12= 1.96D-01 1.76D-01. 18 vectors produced by pass 3 Test12= 1.67D-14 4.76D-09 XBig12= 1.03D-02 2.51D-02. 18 vectors produced by pass 4 Test12= 1.67D-14 4.76D-09 XBig12= 3.70D-04 6.30D-03. 18 vectors produced by pass 5 Test12= 1.67D-14 4.76D-09 XBig12= 2.80D-06 4.84D-04. 18 vectors produced by pass 6 Test12= 1.67D-14 4.76D-09 XBig12= 2.09D-08 4.77D-05. 18 vectors produced by pass 7 Test12= 1.67D-14 4.76D-09 XBig12= 1.58D-10 3.84D-06. 9 vectors produced by pass 8 Test12= 1.67D-14 4.76D-09 XBig12= 1.65D-12 4.96D-07. 3 vectors produced by pass 9 Test12= 1.67D-14 4.76D-09 XBig12= 1.36D-14 3.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 156 with 21 vectors. Isotropic polarizability for W= 0.000000 23.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 26.894 -0.000 26.893 0.000 0.001 17.654 27.794 -0.000 27.793 -0.000 0.001 18.045 1 2 3 4 5 6 S F F F F F 33 19 19 19 19 19 2.06334 0.13554 0.13563 -0.00174 0.13553 0.13553 708.70050 570.29442 570.66156 -7.32653 570.24396 570.24297 252.88196 203.49523 203.62624 -2.61429 203.47723 203.47687 236.39704 190.22974 190.35221 -2.44387 190.21291 190.21258 1 2 3 4 5 6 -0.873587 -0.489559 0.661937 0.008722 -0.489323 0.661539 -0.873529 0.661468 -0.489686 0.008726 0.661326 -0.489441 1.747116 -0.171908 -0.172251 -0.017448 -0.172003 -0.172098 1 2 3 4 5 6 0.000009 0.182264 -0.182793 0.000001 0.182914 -0.182531 -0.000619 0.100331 0.649318 0.000023 -0.100692 -0.648978 0.000000 0.649171 -0.100587 -0.000005 -0.649010 0.100452 PT578.800S 2024-11-23T22:23:11.000 -89.38367 -24.89895 -24.86873 -24.86873 -24.86867 -24.86851 -8.39301 -6.34643 -6.34643 -6.34559 -1.45936 -1.34642 -1.34641 -1.34532 -1.30202 -0.91112 -0.74049 -0.74048 -0.73353 -0.62907 -0.62454 -0.62453 -0.60591 -0.57744 -0.55125 -0.55074 -0.55074 -0.53970 -0.53968 -0.51355 -0.39635 0.06419 0.15525 0.15526 0.40548 0.56025 0.56027 0.57723 0.66138 0.70279 0.70280 0.91739 0.96645 1.11700 1.14883 1.14886 1.19920 1.20715 1.21939 1.21939 1.22472 1.25494 1.32684 1.32687 1.36227 1.47810 1.49870 1.49872 1.64688 1.65161 2.00067 2.00072 2.21744 3.03902 3.03903 3.04432 3.06816 3.07524 3.08478 3.09755 3.09801 3.09801 3.09934 3.11009 3.11010 3.11147 3.11522 3.18410 3.18413 3.25015 3.27666 3.27670 3.29987 3.40389 3.40874 3.40879 3.65775 3.82155 -89.37938 -24.89918 -24.86382 -24.86382 -24.86376 -24.86361 -8.38808 -6.34357 -6.34357 -6.33643 -1.45261 -1.33887 -1.33366 -1.33366 -1.28888 -0.89130 -0.72704 -0.72703 -0.71191 -0.62458 -0.61279 -0.61278 -0.58250 -0.57136 -0.54314 -0.54314 -0.53726 -0.53346 -0.53345 -0.50813 -0.10733 0.07456 0.18028 0.18029 0.41226 0.58133 0.58296 0.58299 0.67262 0.70896 0.70898 0.95346 0.97226 1.12061 1.15342 1.15344 1.20124 1.21587 1.22702 1.22702 1.23916 1.26139 1.33197 1.33200 1.37180 1.48123 1.50075 1.50077 1.65418 1.65602 2.00999 2.01004 2.22045 3.04399 3.04400 3.05483 3.06811 3.08331 3.08489 3.10202 3.10239 3.10240 3.10422 3.11358 3.11359 3.11577 3.11998 3.19535 3.19538 3.26027 3.28916 3.28921 3.30962 3.41110 3.41431 3.41435 3.66581 3.83362 2-A. 0.9882 -0.1535 2.0E-4 0.1535 0.9882 0.0 -2.0E-4 0.0 1.0 -0.8736 -0.8735 1.7471 -35.816 -35.814 71.63 -12.78 -12.779 25.559 -11.947 -11.946 23.893 1 S 33 -0.0717 -0.4697 0.8799 0.9883 -0.1523 -8.0E-4 0.1344 0.8696 0.4752 -0.5267 -0.5177 1.0444 -264.504 -260.018 524.521 -94.381 -92.781 187.162 -88.229 -86.733 174.962 2 F 19 -0.4695 0.0724 0.88 0.1529 0.9882 3.0E-4 0.8696 -0.1347 0.475 -0.5269 -0.518 1.0449 -264.645 -260.155 524.8 -94.432 -92.83 187.262 -88.276 -86.778 175.054 3 F 19 -9.0E-4 2.0E-4 1.0 0.988 -0.1543 9.0E-4 0.1543 0.988 -1.0E-4 -0.0174 0.0087 0.0087 -8.763 4.38 4.382 -3.127 1.563 1.564 -2.923 1.461 1.462 4 F 19 0.0733 0.4694 0.8799 0.9881 -0.1535 -4.0E-4 0.1349 0.8695 -0.4751 -0.5266 -0.5177 1.0443 -264.49 -260.002 524.492 -94.377 -92.775 187.152 -88.224 -86.727 174.952 5 F 19 -15.9030 -15.8764 -0.0019 -0.0014 0.0020 10.3463 233.6533 346.0601 346.1146 1 2 3 4 5 6 7 8 9 10 11 12 A|A|A|A|A|A|A|A|A|A|A|A 233.6533 346.0598 346.1143 442.6011 504.7674 504.8234 529.9247 611.2610 650.6055 852.9458 852.9730 903.0103 18.9984 19.1125 19.1127 18.9984 19.6246 19.6246 21.6264 18.9984 19.0823 25.7300 25.7296 23.1034 0.6111 1.3486 1.3490 2.1928 2.9460 2.9467 3.5782 4.1824 4.7590 11.0289 11.0294 11.0997 0.0000 0.1595 0.1602 0.0000 8.6050 8.6134 50.2068 0.0001 10.5178 582.2801 582.2827 191.4335 0.00 0.00 -0.00 -0.00 -0.01 -0.50 0.01 -0.00 0.50 0.00 0.00 -0.00 0.00 0.01 -0.50 -0.01 0.00 0.50 0.09 -0.01 0.00 -0.50 0.08 0.00 0.17 -0.03 0.26 0.52 -0.08 -0.00 -0.50 0.08 0.00 0.17 -0.03 -0.26 0.01 0.09 0.00 0.03 0.17 0.26 -0.08 -0.51 -0.00 0.08 0.52 0.00 0.03 0.17 -0.26 -0.08 -0.50 -0.00 0.00 0.00 -0.00 -0.49 0.08 -0.00 -0.08 -0.49 -0.00 -0.00 -0.00 -0.00 0.49 -0.08 0.00 0.08 0.49 -0.00 -0.22 0.03 -0.00 0.28 -0.05 0.00 -0.38 0.06 0.28 0.57 -0.09 -0.00 0.28 -0.04 -0.00 -0.38 0.06 -0.28 -0.03 -0.22 0.00 -0.06 -0.38 0.28 0.04 0.28 -0.00 0.09 0.57 0.00 -0.06 -0.38 -0.28 0.05 0.28 0.00 -0.00 0.00 0.45 0.01 0.03 -0.34 0.03 -0.00 -0.33 0.00 -0.00 0.59 -0.00 -0.03 -0.34 -0.03 0.00 -0.34 0.00 -0.00 0.00 0.08 0.49 -0.01 -0.49 0.08 0.01 -0.00 -0.00 0.00 -0.08 -0.49 -0.01 0.49 -0.08 0.01 0.00 -0.00 -0.08 -0.08 -0.48 -0.01 -0.48 0.07 -0.01 -0.00 0.00 0.18 0.07 0.48 -0.01 0.48 -0.07 -0.01 0.71 -0.11 0.00 -0.09 0.01 -0.00 -0.47 0.07 -0.02 -0.07 0.01 -0.00 -0.09 0.01 0.00 -0.47 0.07 0.02 0.11 0.71 -0.00 -0.07 -0.47 -0.02 -0.01 -0.09 0.00 -0.01 -0.07 0.00 -0.07 -0.47 0.02 -0.01 -0.09 -0.00 0.00 -0.00 -0.56 0.02 0.11 0.04 0.11 -0.02 0.04 -0.00 0.00 0.79 -0.02 -0.11 0.04 -0.11 0.02 0.04 16 9 9 9 9 9 298.150 1.00000 1 2 3 4 5 6 16 9 9 9 9 9 31.97207 18.99840 18.99840 18.99840 18.99840 18.99840 126.96409 504.95290 504.95355 714.90016 1.0 -1.0E-5 -4.0E-5 1.0E-5 1.0 -7.0E-5 4.0E-5 7.0E-5 1.0 asymmetric 1 0.17153 0.17153 0.12116 3.57408 3.57407 2.52447 40545.9 336.17 497.90 497.98 636.80 726.25 726.33 762.44 879.47 936.08 1227.20 1227.24 1299.23 0.015443 0.020901 0.021845 -0.014598 -896.570592 -896.565134 -896.564190 -896.600633 13.116 19.523 76.702 0.000 0.000 1.377 0.889 2.981 40.430 0.889 2.981 26.702 11.338 13.561 8.192 1 0.654 1.789 1.851 2 0.724 1.583 1.184 3 0.724 1.583 1.184 4 0.802 1.377 0.818 5 0.860 1.239 0.646 6 0.860 1.239 0.646 7 0.885 1.184 0.587 8 0.970 1.008 0.431 0.518344e+07 6.714618 15.460980 0.657578e+14 13.817947 31.816999 0.301574e-06 -6.520607 -15.014251 1 0.841594e+00 -0.074897 -0.172457 2 0.534501e+00 -0.272052 -0.626422 3 0.534398e+00 -0.272135 -0.626615 4 0.389770e+00 -0.409192 -0.942200 5 0.324221e+00 -0.489159 -1.126330 6 0.324169e+00 -0.489229 -1.126491 7 0.301816e+00 -0.520257 -1.197937 8 0.241448e+00 -0.617177 -1.421103 0.382580e+01 0.582722 1.341768 1 0.147892e+01 0.169944 0.391311 2 0.123191e+01 0.090579 0.208565 3 0.123183e+01 0.090552 0.208504 4 0.113397e+01 0.054602 0.125726 5 0.109592e+01 0.039778 0.091593 6 0.109589e+01 0.039767 0.091567 7 0.108403e+01 0.035042 0.080687 8 0.105524e+01 0.023353 0.053773 0.200000e+01 0.301030 0.693147 0.562309e+08 7.749975 17.844977 0.152834e+06 5.184219 11.937106 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 0.0000 -0.6374 0.6374 -39.3465 -39.3468 -35.3611 -0.0001 -0.0003 -0.0002 -1.3283 -1.3287 2.6570 -0.0001 -0.0003 -0.0002 -0.0019 -0.0000 -0.2197 -0.0001 0.0004 2.0384 0.0002 0.0001 2.0374 -0.0002 -184.2432 -184.2441 -85.8974 1.5397 -0.0026 -1.5399 -0.0035 -0.0020 -0.0032 -58.5051 -43.4958 -43.4953 -0.0010 -0.0007 0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -896.5860352 0.75375 0. 0.750011 2.301E-9 2.222E-5 0.0154431 0.0209013 -896.565134 -896.5641898 -896.6006333 -0.9875859,-0.9878398,1.9754257,0.0000009,-0.0002337,0.000179 C01 [X(F5S1)] -0.0002043 0.0000407 0.2507908 3.6729294 0.0008477 0.0001656 -0.0008479 3.6729542 -0.0000604 0.0000216 -0.0000623 2.4213842 -0.4061484 0.0002459 -0.0004969 0.0005799 -1.2164313 -0.0543603 -0.000029 0.1267775 -0.3734766 -1.2164258 -0.0005803 0.0542929 -0.000435 -0.4061058 -0.0004909 -0.1266816 -0.000053 -0.3734516 -0.4277922 -0.000509 0.0001319 0.000511 -0.4278145 0.0000157 0.0000181 -0.0000102 -0.9275519 -0.4061602 0.0005627 0.0004924 0.0005668 -1.2164254 0.054394 0.0000778 -0.1267075 -0.3734679 -1.2164029 -0.000567 -0.054586 -0.0003748 -0.4061773 0.0005018 0.1265932 0.0000555 -0.3734362 26.8940632|-0.0000039|26.8931375|0.0001511|-0.0007728|17.6535236 0.000030191 -0.000006449 -0.000023938 -0.000029522 0.000008822 0.000022962 0.000031396 0.000007225 -0.000015069 -0.000035404 -0.000011716 -0.000014665 -0.000033594 -0.000001201 0.000011232 0.000036933 0.000003318 0.000019478 127.05701599999999 AuxInfo=1/0/N:2,3,4,5,6,1/E:(1,2,3,4,5)/CRV:6.5/rA:6nS5FFFFF/rB:s1;s1;s1;s1;s1;/rC:-.0001,0,.1974;.0001,1.6231,.2368;-1.6232,-.0001,.2369;.0002,0,-1.3731;.0001,-1.6231,.2369;1.6229,0,.2371;