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- start
- echo
- title "macrovib"
- scratch_dir .scratch
- geometry noautoz
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- C 1.37390399 -1.45015577 -0.10444701
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- N -1.10100841 -2.72888933 0.68821227
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- N 2.43505125 -1.55768306 -0.94939969
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- N 1.10095034 2.72394934 0.69699608
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- C -2.21783214 -3.57186212 0.78966761
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- C 2.26700863 -3.57003855 -0.02793288
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- C 3.2679156 2.84695038 0.31789844
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- C -2.99588304 2.84617213 -0.93012711
- C -3.07095347 0.41015245 -1.59446369
- H -0.96928264 0.35958827 4.95726805
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- H 0.12987243 -1.03523334 4.95453777
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- H 4.10387138 0.00982247 0.24914142
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- C -4.14936777 3.25839456 -1.75256907
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- H -3.88896015 0.80134252 -2.19826719
- C -5.71689817 -2.63368571 0.84132962
- C -4.98479697 -4.31995294 -0.73393988
- C -3.06244444 -5.32847431 2.34451382
- C -1.31759234 -5.91121596 0.76999316
- C 2.44616705 -6.00457096 -0.53607293
- C 2.52953677 -5.28729861 1.7755669
- C 5.31321169 -3.76584316 -1.1310158
- C 4.11631505 -3.16306391 -3.14735663
- C 5.71940974 2.64226625 0.83990712
- C 4.97462072 4.32563749 -0.73244157
- C 3.05359806 5.32366499 2.35902489
- C 1.31522618 5.90800789 0.77795892
- C -2.53159157 5.2804897 1.77770111
- C -2.44555806 6.00258717 -0.53232665
- C -5.30208483 3.77652737 -1.14259581
- C -4.10628206 3.15922789 -3.1548436
- H -5.49053682 -1.82686826 1.533134
- C -7.03574735 -3.05270463 0.67499958
- C -6.30392104 -4.74188709 -0.89182054
- H -4.18557464 -4.81256182 -1.27835354
- H -3.74487728 -4.59563231 2.76254315
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- C -1.30560261 -7.2134197 1.26714864
- H -0.65790951 -5.64288262 -0.05019994
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- C 2.5952269 -7.32864545 -0.12584135
- C 2.66834899 -6.61319421 2.18211943
- H 2.53938483 -4.4934496 2.51782618
- H 5.35034004 -3.84517387 -0.04933341
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- H 4.17133855 4.81536403 -1.27349762
- H 3.73471014 4.59056403 2.77887577
- C 3.0430012 6.62877199 2.84760528
- C 1.29946861 7.20904366 1.27804593
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- C -6.38771334 4.18190221 -1.91745811
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- H -7.83121209 -2.56281956 1.22769401
- C -7.33121277 -4.10751968 -0.19138494
- H -6.52785357 -5.56486963 -1.5629652
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- C -2.17564264 -7.5781024 2.29577442
- H -0.62131902 -7.94210313 0.84556655
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- C 2.7005324 -7.63638172 1.23256952
- H 2.76371451 -6.84571175 3.23798145
- H 7.29027587 -4.55947555 -1.41722631
- C 6.35586838 -4.05970112 -3.29404568
- H 5.16492494 -3.48424651 -4.99739842
- H 7.83536803 2.57984344 1.21825973
- C 7.32382275 4.12301353 -0.19844748
- H 6.50938664 5.57672097 -1.5672601
- H 3.71961856 6.90871294 3.64886929
- C 2.16279243 7.57177495 2.3129643
- H 0.61614541 7.93791736 0.85527056
- H -2.77137002 6.83538642 3.24287269
- C -2.70651939 7.63028835 1.23915573
- H -2.63131284 8.11885072 -0.85971039
- H -7.27357603 4.58168784 -1.4345011
- C -6.33989507 4.06911606 -3.30819224
- H -5.15025236 3.47960271 -5.00765518
- H -8.35811297 -4.43580572 -0.31615621
- H -2.16762019 -8.59346488 2.67909721
- H 2.81435663 -8.66819109 1.54934067
- H 7.20683286 -4.3690092 -3.89228932
- H 8.34886486 4.45543569 -0.32752925
- H 2.15048334 8.5858664 2.69959377
- H -2.82323051 8.66121758 1.55772346
- H -7.18802384 4.38169472 -3.90875858
- end
- charge 2
- basis
- * library 6-31g**
- end
- dft
- xc b3lyp
- iterations 1000
- noio
- direct
- grid nodisk
- end
- driver
- maxiter 1000
- end
- task dft freq
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