TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node062.lawrence 2025-01-14T16:44:52.240 o 1,3-10,36,38,40-46,71 o def2-TZVP v 2,35,37,39,72 v def2-TZVP c 11,15,19,23,27,31,47,51,55,59,63,67 c def2-TZVP h 12-14,16-18,20-22,24-26,28-30,32-34,48-50,52-54,56-58,60-62,64-66,68-70, h def2-TZVP nb 73 nb def2-TZVP nb def2-ecp uhf dft pbe0 m4 rij o v c h nb def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP 5s3p2d1f 6s4p4d1f 5s3p2d1f 3s1p 6s4p3d1f 795.7308800000003 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disp3 o v c h nb 19 5 12 38 1 46 92 46 8 60 31 45 31 6 40 def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP [5s3p2d1f|11s6p2d1f] [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] [6s4p3d1f|7s7p5d1f] c1 c1(z) ridft 0.00157864 -0.00918851 0.01410902 0.00382278 0.04629316 0.02273519 2025-01-14T17:15:46.189 -6685.245277544 795.7308800000003 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a 1454 198 1454 198 10167.721029617 -0.124319268 nppa 1082 nspa 92 nsph 32 nps 1303 npspher 448 disex 10.0000 disex2 3906.59 rsolv [A] 2.8500 routf 0.8500 phsran 0.0 ampran 0.10E-04 cavity closed epsilon 24.550 refind 1.300 fepsi 0.9401198 V1.0 V1.0 area 1479.88 volume 4878.07 cosmo -0.035732 correction 0.035877 total 0.000146 -6685.2452775441570 -6685.2452186313 -0.0367292821 -0.0366703692 o v c h 1.72 2.22 2.00 1.30 1,3-10,36,38,40-46,71 2,35,37,39,72 11,15,19,23,27,31,47,51,55,59,63,67 12-14,16-18,20-22,24-26,28-30,32-34,48-50,52-54,56-58,60-62,64-66, 12.06115769 390.000000 -390.000000 0.000000 6.000000 1.729501 -1.359322 0.370179 136.626251 -133.289111 3.337141 15.727218 -15.534944 0.192274 8.5482 -206.815794 49.711886 5113.193257 -5333.026772 -219.833515 5010.970222 -5185.490636 -174.520415 4915.398069 -5141.491521 -226.093452 15.771167 -10.191499 5.579668 -11.265219 10.994343 -0.270875 -10.294584 9.579894 -0.714690 alpha a 1-198 beta a 1-192