1 $DATA 2divinylbenzene 3CNH 2 4 5C 6.0 -1.4141666009 0.2368055361 0.0000000000 6 N21 3 7 8C 6.0 -0.4890106139 1.3167508623 0.0000000000 9 N21 3 10 11C 6.0 0.8944764246 1.0867984679 0.0000000000 12 N21 3 13 14H 1.0 -0.8686345061 2.3478022117 0.0000000000 15 N21 3 16 17H 1.0 1.5869386529 1.9376418845 0.0000000000 18 N21 3 19 20C 6.0 2.8821282368 -0.5345078875 0.0000000000 21 N21 3 22 23H 1.0 3.1328930789 -1.6065576856 0.0000000000 24 N21 3 25 26C 6.0 3.8817797089 0.3641926304 0.0000000000 27 N21 3 28 29H 1.0 3.7014424111 1.4452289971 0.0000000000 30 N21 3 31 32H 1.0 4.9319228560 0.0481535100 0.0000000000 33 N21 3 34 35 $END 36--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Aug 5 13:02:15 2019 37divinylbenzene 38E(R-B3LYP)= -384.6644423987, E(NUC)= 445.9370123699, 20 ITERS 39 $VEC 40 1 1 6.94546414E-01 7.87572624E-02-5.43010415E-04 5.38750106E-05-0.00000000E+00 41 1 2-8.49068706E-02 1.35433326E-02-2.61495192E-03-0.00000000E+00-6.94546414E-01 42 1 3-7.87572624E-02-5.43010415E-04 5.38750106E-05-0.00000000E+00 8.49068706E-02 43 1 4 1.35433326E-02-2.61495192E-03-0.00000000E+00-3.85429398E-02-7.48978894E-03 44 1 5-1.08147532E-03-1.01706014E-03-0.00000000E+00 3.38750017E-02 4.19288862E-03 45 1 6 2.00692383E-02-0.00000000E+00 3.85429398E-02 7.48978894E-03-1.08147532E-03 46 1 7-1.01706014E-03-0.00000000E+00-3.38750017E-02 4.19288862E-03 2.00692383E-02 47 1 8-0.00000000E+00 3.60105719E-02 7.23986805E-03-7.21554993E-04 1.32472114E-03 48 1 9-0.00000000E+00-3.40709629E-02-2.40802964E-03-2.06892247E-02-0.00000000E+00 49 1 10-3.60105719E-02-7.23986805E-03-7.21554993E-04 1.32472114E-03-0.00000000E+00 50 1 11 3.40709629E-02-2.40802964E-03-2.06892247E-02-0.00000000E+00 1.93631150E-04 51 1 12 2.67053486E-03-1.93631150E-04-2.67053486E-03-7.56261049E-05-3.05715678E-03 52 1 13 7.56261049E-05 3.05715678E-03 3.77642444E-02 6.08625294E-03 7.43596981E-04 53 1 14-3.47994705E-04-0.00000000E+00-1.42338604E-02-6.81711886E-03 3.21960644E-03 54 1 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8.37362234E-02 2435 9 20 1.09925477E-01 5.22895423E-02-0.00000000E+00-1.48928555E+00 5.22744617E-01 2436 9 21 2.21186673E-01-0.00000000E+00 9.68633483E-02 7.51155824E-02 9.68633483E-02 2437 9 22 7.51155824E-02 1.54800402E-02 9.72179585E-03 1.54800402E-02 9.72179585E-03 243810 1-9.24661337E-02-9.65309541E-01 1.89536986E-01-3.24762359E-02 0.00000000E+00 243910 2 6.52841250E+00-4.74766723E+00 8.20623126E-01 0.00000000E+00 9.24661337E-02 244010 3 9.65309541E-01 1.89536986E-01-3.24762359E-02 0.00000000E+00-6.52841250E+00 244110 4-4.74766723E+00 8.20623126E-01 0.00000000E+00 9.02586787E-02 1.03441385E+00 244210 5-3.66149240E-02 9.07581763E-02 0.00000000E+00-6.91686195E+00 1.58344041E+00 244310 6-4.16483727E+00 0.00000000E+00-9.02586787E-02-1.03441385E+00-3.66149240E-02 244410 7 9.07581763E-02 0.00000000E+00 6.91686195E+00 1.58344041E+00-4.16483727E+00 244510 8 0.00000000E+00-9.07003910E-02-1.03987512E+00-6.33148907E-02-7.43645043E-02 244610 9 0.00000000E+00 6.93672089E+00 2.84970661E+00 3.44877842E+00 0.00000000E+00 244710 10 9.07003910E-02 1.03987512E+00-6.33148907E-02-7.43645043E-02 0.00000000E+00 244810 11-6.93672089E+00 2.84970661E+00 3.44877842E+00 0.00000000E+00-2.90473767E-01 244910 12-8.47963281E-01 2.90473767E-01 8.47963281E-01 2.88888293E-01 8.62381239E-01 245010 13-2.88888293E-01-8.62381239E-01 2.57573183E-03-1.24512761E-01-1.24318150E-01 245110 14 1.42209851E-02 0.00000000E+00-1.16284062E+00-4.47215032E-01 1.90044539E-01 245210 15 0.00000000E+00-2.57573183E-03 1.24512761E-01-1.24318150E-01 1.42209851E-02 245310 16 0.00000000E+00 1.16284062E+00-4.47215032E-01 1.90044539E-01 0.00000000E+00 245410 17-6.18910863E-03-3.60230897E-02 6.18910863E-03 3.60230897E-02 1.87654048E-03 245510 18 1.62722253E-02 2.09075007E-03 1.79714761E-02 0.00000000E+00 4.89292271E-02 245610 19 3.54428602E-02-5.25205606E-02 0.00000000E+00-1.87654048E-03-1.62722253E-02 245710 20 2.09075007E-03 1.79714761E-02 0.00000000E+00-4.89292271E-02 3.54428602E-02 245810 21-5.25205606E-02 0.00000000E+00-3.74354469E-03-4.66771080E-02 3.74354469E-03 245910 22 4.66771080E-02-1.22779043E-03 6.43932730E-03 1.22779043E-03-6.43932730E-03 2460 $END 2461 POPULATION ANALYSIS 2462C 6.01000 -0.01000 6.02754 -0.02754 2463C 6.01000 -0.01000 6.02754 -0.02754 2464C 6.18328 -0.18328 6.08936 -0.08936 2465C 6.18328 -0.18328 6.08936 -0.08936 2466C 6.19132 -0.19132 6.08745 -0.08745 2467C 6.19132 -0.19132 6.08745 -0.08745 2468H 0.81552 0.18448 0.90275 0.09725 2469H 0.81552 0.18448 0.90275 0.09725 2470H 0.81382 0.18618 0.90215 0.09785 2471H 0.81382 0.18618 0.90215 0.09785 2472C 6.17308 -0.17308 6.08564 -0.08564 2473C 6.17308 -0.17308 6.08564 -0.08564 2474H 0.81531 0.18469 0.90561 0.09439 2475H 0.81531 0.18469 0.90561 0.09439 2476C 6.37156 -0.37156 6.19072 -0.19072 2477C 6.37156 -0.37156 6.19072 -0.19072 2478H 0.81585 0.18415 0.90780 0.09220 2479H 0.81585 0.18415 0.90780 0.09220 2480H 0.81025 0.18975 0.90099 0.09901 2481H 0.81025 0.18975 0.90099 0.09901 2482 MOMENTS AT POINT 1 X,Y,Z= -0.000000 0.000000 0.000000 2483 DIPOLE 0.000000 0.000000 0.000000 2484----- TOP OF INPUT FILE FOR BADER'S AIMPAC PROGRAM ----- 2485divinylbenzene 2486GAUSSIAN 35 MOL ORBITALS 180 PRIMITIVES 20 NUCLEI 2487 C 1 (CENTRE 1) 2.67238738 -0.44749758 0.00000000 CHARGE = 6.0 2488 C 2 (CENTRE 2) -2.67238738 0.44749758 0.00000000 CHARGE = 6.0 2489 C 3 (CENTRE 3) 0.92409607 -2.48829832 0.00000000 CHARGE = 6.0 2490 C 4 (CENTRE 4) -0.92409607 2.48829832 0.00000000 CHARGE = 6.0 2491 C 5 (CENTRE 5) -1.69031534 -2.05375131 0.00000000 CHARGE = 6.0 2492 C 6 (CENTRE 6) 1.69031534 2.05375131 0.00000000 CHARGE = 6.0 2493 H 7 (CENTRE 7) 1.64148120 -4.43670285 0.00000000 CHARGE = 1.0 2494 H 8 (CENTRE 8) -1.64148120 4.43670285 0.00000000 CHARGE = 1.0 2495 H 9 (CENTRE 9) -2.99887921 -3.66161222 0.00000000 CHARGE = 1.0 2496 H 10 (CENTRE 10) 2.99887921 3.66161222 0.00000000 CHARGE = 1.0 2497 C 11 (CENTRE 11) -5.44643263 1.01007345 0.00000000 CHARGE = 6.0 2498 C 12 (CENTRE 12) 5.44643263 -1.01007345 0.00000000 CHARGE = 6.0 2499 H 13 (CENTRE 13) -5.92030947 3.03595381 0.00000000 CHARGE = 1.0 2500 H 14 (CENTRE 14) 5.92030947 -3.03595381 0.00000000 CHARGE = 1.0 2501 C 15 (CENTRE 15) -7.33549999 -0.68822428 0.00000000 CHARGE = 6.0 2502 C 16 (CENTRE 16) 7.33549999 0.68822428 0.00000000 CHARGE = 6.0 2503 H 17 (CENTRE 17) -6.99471192 -2.73108679 0.00000000 CHARGE = 1.0 2504 H 18 (CENTRE 18) 6.99471192 2.73108679 0.00000000 CHARGE = 1.0 2505 H 19 (CENTRE 19) -9.31998279 -0.09099694 0.00000000 CHARGE = 1.0 2506 H 20 (CENTRE 20) 9.31998279 0.09099694 0.00000000 CHARGE = 1.0 2507CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2508CENTRE ASSIGNMENTS 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 2509CENTRE ASSIGNMENTS 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2510CENTRE ASSIGNMENTS 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 2511CENTRE ASSIGNMENTS 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 2512CENTRE ASSIGNMENTS 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 2513CENTRE ASSIGNMENTS 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 14 14 14 15 15 2514CENTRE ASSIGNMENTS 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 2515CENTRE ASSIGNMENTS 16 16 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2516TYPE ASSIGNMENTS 1 1 1 1 1 2 2 3 3 4 4 1 2 3 4 1 1 1 1 1 2517TYPE ASSIGNMENTS 2 2 3 3 4 4 1 2 3 4 1 1 1 1 1 2 2 3 3 4 2518TYPE ASSIGNMENTS 4 1 2 3 4 1 1 1 1 1 2 2 3 3 4 4 1 2 3 4 2519TYPE ASSIGNMENTS 1 1 1 1 1 2 2 3 3 4 4 1 2 3 4 1 1 1 1 1 2520TYPE ASSIGNMENTS 2 2 3 3 4 4 1 2 3 4 1 1 1 1 1 1 1 1 1 1 2521TYPE ASSIGNMENTS 1 1 1 1 1 1 1 2 2 3 3 4 4 1 2 3 4 1 1 1 2522TYPE ASSIGNMENTS 1 1 2 2 3 3 4 4 1 2 3 4 1 1 1 1 1 1 1 1 2523TYPE ASSIGNMENTS 1 1 1 2 2 3 3 4 4 1 2 3 4 1 1 1 1 1 2 2 2524TYPE ASSIGNMENTS 3 3 4 4 1 2 3 4 1 1 1 1 1 1 1 1 1 1 1 1 2525EXPONENTS 1.7225600E+02 2.5910900E+01 5.5333500E+00 3.6649800E+00 7.7054500E-01 2526EXPONENTS 3.6649800E+00 7.7054500E-01 3.6649800E+00 7.7054500E-01 3.6649800E+00 2527EXPONENTS 7.7054500E-01 1.9585700E-01 1.9585700E-01 1.9585700E-01 1.9585700E-01 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ENERGY = -0.31744493 3709 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 0.00000000E+00 3710 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.41872301E-01 3711 -1.77143474E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.36840685E-02 3712 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 0.00000000E+00 3713 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.41872301E-01 3714 1.77143474E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.36840685E-02 3715 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 0.00000000E+00 3716 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.26066627E-01 3717 -6.53222858E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.39780325E-02 3718 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 0.00000000E+00 3719 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.26066627E-01 3720 6.53222858E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.39780325E-02 3721 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 0.00000000E+00 3722 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.28173759E-01 3723 6.64141110E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.44014119E-02 3724 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 0.00000000E+00 3725 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.28173759E-01 3726 -6.64141110E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.44014119E-02 3727 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3728 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3729 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3730 -0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3731 0.00000000E+00 3.58871979E-01 1.85951973E-01 0.00000000E+00 0.00000000E+00 3732 0.00000000E+00 3.73355835E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3733 -0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3734 0.00000000E+00 -3.58871979E-01 -1.85951973E-01 0.00000000E+00 0.00000000E+00 3735 0.00000000E+00 -3.73355835E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3736 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3737 0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3738 0.00000000E+00 0.00000000E+00 2.54074194E-01 1.31650283E-01 0.00000000E+00 3739 0.00000000E+00 0.00000000E+00 2.59779377E-02 0.00000000E+00 0.00000000E+00 3740 0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3741 0.00000000E+00 0.00000000E+00 -2.54074194E-01 -1.31650283E-01 0.00000000E+00 3742 0.00000000E+00 0.00000000E+00 -2.59779377E-02 0.00000000E+00 0.00000000E+00 3743 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3744 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3745MO 33 OCC NO = 2.00000000 ORB. 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ENERGY = -0.25182965 3783 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 0.00000000E+00 3784 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.30591290E-02 3785 6.76667710E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.11030997E-03 3786 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 0.00000000E+00 3787 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.30591290E-02 3788 -6.76667710E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.11030997E-03 3789 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 0.00000000E+00 3790 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.39014231E-01 3791 2.27478230E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.99476199E-02 3792 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 0.00000000E+00 3793 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.39014231E-01 3794 -2.27478230E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.99476199E-02 3795 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 0.00000000E+00 3796 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.25996795E-01 3797 2.20733156E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.80614800E-02 3798 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 0.00000000E+00 3799 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.25996795E-01 3800 -2.20733156E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.80614800E-02 3801 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3802 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3803 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3804 -0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3805 0.00000000E+00 1.36095733E-03 7.05189358E-04 0.00000000E+00 0.00000000E+00 3806 0.00000000E+00 -8.23940968E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 3807 -0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3808 0.00000000E+00 -1.36095733E-03 -7.05189358E-04 0.00000000E+00 0.00000000E+00 3809 0.00000000E+00 8.23940968E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 3810 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3811 0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3812 0.00000000E+00 0.00000000E+00 1.32186153E-02 6.84931606E-03 0.00000000E+00 3813 0.00000000E+00 0.00000000E+00 2.99253019E-03 0.00000000E+00 0.00000000E+00 3814 0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3815 0.00000000E+00 0.00000000E+00 -1.32186153E-02 -6.84931606E-03 0.00000000E+00 3816 0.00000000E+00 0.00000000E+00 -2.99253019E-03 0.00000000E+00 0.00000000E+00 3817 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3818 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3819MO 35 OCC NO = 2.00000000 ORB. ENERGY = -0.21025568 3820 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 0.00000000E+00 3821 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.62103636E-01 3822 -1.87626479E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.26097608E-02 3823 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 0.00000000E+00 3824 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.62103636E-01 3825 1.87626479E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.26097608E-02 3826 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 0.00000000E+00 3827 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.87615964E-01 3828 -9.72144966E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.25303457E-02 3829 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 0.00000000E+00 3830 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.87615964E-01 3831 9.72144966E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.25303457E-02 3832 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 0.00000000E+00 3833 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.24481092E-01 3834 1.16316415E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.60031836E-02 3835 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.00000000E+00 0.00000000E+00 3836 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.24481092E-01 3837 -1.16316415E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.60031836E-02 3838 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3839 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3840 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3841 -0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3842 0.00000000E+00 -2.12407374E-01 -1.10060335E-01 0.00000000E+00 0.00000000E+00 3843 0.00000000E+00 -2.39538175E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3844 -0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3845 0.00000000E+00 2.12407374E-01 1.10060335E-01 0.00000000E+00 0.00000000E+00 3846 0.00000000E+00 2.39538175E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3847 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3848 0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3849 0.00000000E+00 0.00000000E+00 -3.68582103E-01 -1.90983341E-01 0.00000000E+00 3850 0.00000000E+00 0.00000000E+00 -4.58990609E-02 0.00000000E+00 0.00000000E+00 3851 0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3852 0.00000000E+00 0.00000000E+00 3.68582103E-01 1.90983341E-01 0.00000000E+00 3853 0.00000000E+00 0.00000000E+00 4.58990609E-02 0.00000000E+00 0.00000000E+00 3854 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3855 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3856END DATA 3857B3LYP ENERGY = -384.4995231645 VIRIAL(-V/T) = 2.00971713 3858----- END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM ----- 3859