Gaussian 16 GINC-IRENE3351 ZOUBRITL MeQHBiPr-H+ ES64L-G16RevC.01 16-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(ReadFC,maxstep=6) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.92739999999998 AuxInfo=1/0/N:14,15,23,24,9,1,13,22,3,7,6,5,4/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,12.2/rA:32nC3HC3NN2NBHCHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s13;s13;s14;s14;s14;s15;s15;s15;s7;s22;s22;s23;s23;s23;s24;s24;s24;s13;s22;/rC:1.9408,1.118,1.0606;1.2226,.9766,1.8512;3.1456,.4981,.7999;1.7423,2.0192,.0674;2.7251,2.0329,-.7935;3.5412,1.1141,-.3522;3.9601,-.6479,1.5524;4.3895,.9465,-.8807;.5972,2.9102,-.1216;.863,3.6333,-.8893;-.2629,2.32,-.4374;.3883,3.4154,.8204;4.1034,-.5455,3.1145;5.3413,.3664,3.3274;2.9146,-.0061,3.9194;6.2414,-.0252,2.8444;5.1587,1.3778,2.9456;5.5531,.455,4.3973;1.9983,-.5801,3.7446;3.131,-.0593,4.9906;2.718,1.0473,3.6915;4.5828,-1.8382,.731;5.9132,-2.3859,1.2784;4.6411,-1.7382,-.8001;6.7342,-1.6958,1.0566;5.892,-2.5463,2.3587;6.1536,-3.3425,.8058;4.8944,-2.7081,-1.2372;3.69,-1.4258,-1.242;5.4277,-1.0441,-1.1245;4.3577,-1.5363,3.508;3.8095,-2.5982,.9731; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBiPr-H+_restart.log nprocshared=64 mem=60GB oldchk=/ccc/scratch/cont003/gen7343/zoubritl/MeQHBiPr-H+/MeQHBiPr-H+.chk chk=MeQHBiPr-H+.chk # opt=(ReadFC,maxstep=6) freq wb97xd/genecp scrf=(solvent=toluene,pcm) 1/6=300,8=6,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=6,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=6,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBiPr-H+ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBiPr-H+.chk" Charge = 1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00187 0.00261 0.00351 0.00438 0.00745 0.00791 0.01149 0.01236 0.01470 0.01755 0.01963 0.02093 0.02640 0.02923 0.04055 0.04164 0.04466 0.04629 0.04660 0.04712 0.04764 0.04789 0.04889 0.04895 0.05015 0.05216 0.05578 0.05671 0.06001 0.06311 0.09095 0.10989 0.11846 0.12089 0.12254 0.12452 0.12488 0.12885 0.13058 0.13423 0.13723 0.13998 0.14491 0.14612 0.15220 0.15420 0.15737 0.16067 0.16375 0.18421 0.18499 0.19293 0.20052 0.20336 0.21508 0.24791 0.27148 0.27719 0.28551 0.29652 0.29916 0.30311 0.31160 0.33484 0.33655 0.33954 0.34076 0.34160 0.34241 0.34322 0.34430 0.34490 0.34615 0.34696 0.34872 0.34969 0.35221 0.35522 0.36075 0.36227 0.37461 0.39567 0.40978 0.43997 0.47503 0.48688 0.51521 0.52417 0.60012 -3.96636898e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.03339 2.60232 2.55956 2.57643 3.01162 2.46191 2.76543 2.46105 1.91323 2.96556 2.96817 2.05334 2.05748 2.05629 2.93090 2.89575 2.06875 2.06531 2.07023 2.06600 2.06786 2.06596 2.06822 2.90603 2.89929 2.09956 2.06794 2.06174 2.06500 2.06458 2.06569 2.07322 2.29407 2.12658 1.86244 1.78353 2.31798 2.18166 1.95823 2.23038 2.09452 1.81742 2.00295 2.22480 2.05537 2.05797 2.09171 2.13351 1.88048 1.90157 1.89660 1.92668 1.92744 1.92996 1.82058 2.06468 1.89629 1.91796 1.87121 1.88447 1.96695 1.94055 1.91267 1.88999 1.87703 1.87323 1.96078 1.92016 1.94900 1.87114 1.89769 1.86075 2.01338 2.07804 1.69563 1.92375 1.85538 1.86182 1.92929 1.96860 1.92573 1.88306 1.87447 1.87937 1.92725 1.96972 1.94240 1.86757 1.85151 1.90014 3.12499 -0.01029 -0.00167 -3.13696 -3.13856 -0.00782 -0.01014 3.12060 0.01334 -3.14089 -3.13390 -0.00495 -0.80424 2.33460 2.34488 -0.79947 0.01765 -3.11404 2.93008 -1.26256 0.84142 -0.22311 1.86744 -2.31177 -0.01941 3.13352 -1.49038 0.64626 2.80129 1.65403 -2.49250 -0.33748 2.56548 0.21785 -1.76510 -0.57899 -2.92662 1.37362 -0.99233 1.13344 -3.08174 3.06075 -1.09667 0.97133 1.01690 -3.14052 -1.07251 0.98520 3.06829 -1.15234 3.07194 -1.12816 0.93440 -1.17570 0.90739 2.96994 -1.31095 0.79887 2.90144 1.10409 -3.06926 -0.96670 3.11535 -1.05801 1.04456 -2.93106 -0.84174 1.30064 0.96756 3.05688 -1.08393 -1.03964 1.04968 -3.09113 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 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 -0.00001 -0.00000 0.00001 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 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00003 -0.00002 -0.00000 0.00003 -0.00010 -0.00009 -0.00012 -0.00014 -0.00013 -0.00016 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 2.03339 2.60233 2.55956 2.57644 3.01162 2.46192 2.76543 2.46106 1.91323 2.96556 2.96817 2.05334 2.05748 2.05630 2.93090 2.89575 2.06875 2.06531 2.07023 2.06600 2.06787 2.06596 2.06822 2.90603 2.89929 2.09956 2.06794 2.06174 2.06500 2.06458 2.06569 2.07322 2.29407 2.12658 1.86244 1.78352 2.31797 2.18167 1.95823 2.23037 2.09453 1.81742 2.00296 2.22480 2.05536 2.05796 2.09171 2.13351 1.88048 1.90156 1.89659 1.92669 1.92746 1.92994 1.82057 2.06469 1.89629 1.91796 1.87121 1.88447 1.96695 1.94055 1.91267 1.88999 1.87703 1.87323 1.96078 1.92016 1.94900 1.87114 1.89769 1.86074 2.01338 2.07804 1.69563 1.92375 1.85538 1.86182 1.92929 1.96860 1.92573 1.88306 1.87447 1.87937 1.92726 1.96972 1.94240 1.86757 1.85151 1.90013 3.12500 -0.01029 -0.00168 -3.13698 -3.13858 -0.00786 -0.01014 3.12058 0.01335 -3.14090 -3.13388 -0.00494 -0.80425 2.33459 2.34485 -0.79949 0.01765 -3.11401 2.92998 -1.26265 0.84130 -0.22324 1.86731 -2.31192 -0.01941 3.13353 -1.49038 0.64626 2.80129 1.65403 -2.49251 -0.33748 2.56546 0.21784 -1.76511 -0.57900 -2.92662 1.37361 -0.99231 1.13345 -3.08173 3.06076 -1.09666 0.97134 1.01691 -3.14051 -1.07250 0.98522 3.06831 -1.15232 3.07195 -1.12815 0.93441 -1.17569 0.90740 2.96996 -1.31094 0.79888 2.90144 1.10409 -3.06926 -0.96670 3.11536 -1.05800 1.04456 -2.93106 -0.84173 1.30063 0.96756 3.05689 -1.08393 -1.03963 1.04969 -3.09113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000247 0.000044 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.475469e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 13 13 14 14 14 15 15 15 22 22 22 23 23 23 24 24 24 2 3 4 6 7 5 9 6 8 13 22 10 11 12 14 15 31 16 17 18 19 20 21 23 24 32 25 26 27 28 29 30 1.076 1.3771 1.3545 1.3634 1.5937 1.3028 1.4634 1.3023 1.0124 1.5693 1.5707 1.0866 1.0888 1.0881 1.551 1.5324 1.0947 1.0929 1.0955 1.0933 1.0943 1.0933 1.0945 1.5378 1.5342 1.111 1.0943 1.091 1.0927 1.0925 1.0931 1.0971 -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|-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|-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|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 7 7 7 14 14 15 13 13 13 16 16 17 13 13 13 19 19 20 7 7 7 23 23 24 22 22 22 25 25 26 22 22 22 28 28 29 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 4 4 6 7 7 5 9 9 6 5 8 8 13 22 22 10 11 12 11 12 12 14 15 31 15 31 31 16 17 18 17 18 18 19 20 21 20 21 21 23 24 32 24 32 32 25 26 27 26 27 27 28 29 30 29 30 30 131.4405 121.8441 106.71 102.1885 132.8106 124.9999 112.1985 127.7914 120.0073 104.1306 114.7608 127.4715 117.764 117.9127 119.8459 122.2411 107.7435 108.9518 108.6671 110.3904 110.4342 110.5784 104.3114 118.2975 108.6493 109.8912 107.2125 107.9722 112.6977 111.1856 109.5878 108.2885 107.5457 107.3283 112.3442 110.017 111.6697 107.2086 108.7297 106.6128 115.3584 119.0632 97.1522 110.2225 106.3056 106.6745 110.5401 112.7925 110.336 107.8916 107.3993 107.6797 110.4236 112.8565 111.2914 107.0037 106.0836 108.8698 -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|-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|-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|-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|-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|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 3 3 3 22 22 22 3 3 3 13 13 13 7 7 7 15 15 15 31 31 31 7 7 7 14 14 14 31 31 31 7 7 7 24 24 24 32 32 32 7 7 7 23 23 23 32 32 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 13 13 13 13 13 13 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 6 7 6 7 5 9 5 9 5 8 5 8 13 22 13 22 6 6 10 11 12 10 11 12 3 8 14 15 31 14 15 31 23 24 32 23 24 32 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 179.0489 -0.5895 -0.096 -179.7343 -179.8265 -0.448 -0.5812 178.7974 0.7644 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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|-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|-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|-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|-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 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 32 32 32 1.00e+00 60 F 0.000000 1.077384 0.000000 1.379783 2.243206 0.000000 1.355653 2.130369 2.195320 0.000000 2.211315 3.219857 2.251998 1.306681 0.000000 2.134762 3.201463 1.365013 2.057018 1.305757 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0.00482 0.00511 0.01307 0.27150 0.47793 0.04801 0.00534 0.00501 0.01098 0.00624 0.27095 0.47318 0.03717 0.00700 0.00542 0.01119 0.00570 0.27255 0.48081 0.05306 0.00147 0.01054 0.00570 0.00618 0.27137 0.48730 0.05054 -0.00027 0.00914 0.00764 0.00527 0.27259 0.47381 0.04629 -0.04146 0.00478 0.01154 0.00659 0.26280 0.48274 0.01706 -0.06366 0.00819 0.01028 0.00475 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C H C N N N B H C H H H C C C H H H H H H C C C H H H H H H H H -0.237523 0.323010 -0.386220 0.347542 -0.033953 -0.068874 0.300727 0.455872 -0.398162 0.235054 0.247962 0.225146 0.185726 -0.689094 -0.759786 0.155127 0.183341 0.200239 0.164875 0.191946 0.147279 -0.138473 -0.607490 -0.617096 0.199526 0.166520 0.174988 0.189401 0.169676 0.169013 0.225868 0.277834 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 45 46 47 48 49 50 51 52 53 54 O O O O O V V V V V -0.474391 -0.468592 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AuxInfo=1/0/N:14,15,23,24,9,1,13,22,3,7,6,5,4/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,12.2/rA:32nC3HC3NN2NBHCHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s13;s13;s14;s14;s14;s15;s15;s15;s7;s22;s22;s23;s23;s23;s24;s24;s24;s13;s22;/rC:1.9383,1.1091,1.0561;1.2168,.9615,1.8407;3.1455,.4975,.8012;1.7441,2.0148,.0678;2.7314,2.0352,-.782;3.548,1.1207,-.3427;3.9596,-.6476,1.5533;4.399,.9575,-.8663;.5958,2.9016,-.123;.8657,3.6351,-.8777;-.2559,2.3106,-.4558;.3743,3.3929,.8223;4.1073,-.5412,3.112;5.3436,.3722,3.3186;2.9209,-.0031,3.919;6.2402,-.0141,2.8272;5.1552,1.3843,2.9438;5.5632,.456,4.3863;2.0061,-.5785,3.7476;3.1409,-.0564,4.9886;2.722,1.049,3.6925;4.5795,-1.8343,.732;5.901,-2.3963,1.2819;4.6436,-1.7288,-.7973;6.7288,-1.715,1.0627;5.8757,-2.5567,2.3608;6.1322,-3.3541,.8094;4.8951,-2.6973,-1.236;3.6958,-1.4133,-1.2412;5.4326,-1.0365,-1.1161;4.3646,-1.529,3.5076;3.798,-2.5882,.9671; Gaussian 16 GINC-IRENE3351 ZOUBRITL MeQHBiPr-H+ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.92739999999998 AuxInfo=1/0/N:14,15,23,24,9,1,13,22,3,7,6,5,4/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,12.2/rA:32nC3HC3NN2NBHCHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s13;s13;s14;s14;s14;s15;s15;s15;s7;s22;s22;s23;s23;s23;s24;s24;s24;s13;s22;/rC:1.9383,1.1091,1.0561;1.2168,.9615,1.8407;3.1455,.4975,.8012;1.7441,2.0148,.0678;2.7314,2.0352,-.782;3.548,1.1207,-.3427;3.9596,-.6476,1.5533;4.399,.9575,-.8663;.5958,2.9016,-.123;.8657,3.6351,-.8777;-.2559,2.3106,-.4558;.3743,3.3929,.8223;4.1073,-.5412,3.112;5.3436,.3722,3.3186;2.9209,-.0031,3.919;6.2402,-.0141,2.8272;5.1552,1.3843,2.9438;5.5632,.456,4.3863;2.0061,-.5785,3.7476;3.1409,-.0564,4.9886;2.722,1.049,3.6925;4.5795,-1.8343,.732;5.901,-2.3963,1.2819;4.6436,-1.7288,-.7973;6.7288,-1.715,1.0627;5.8757,-2.5567,2.3608;6.1322,-3.3541,.8094;4.8951,-2.6973,-1.236;3.6958,-1.4133,-1.2412;5.4326,-1.0365,-1.1161;4.3646,-1.529,3.5076;3.798,-2.5882,.9671; MeQHBiPr-H+ Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 13 13 14 14 14 15 15 15 22 22 22 23 23 23 24 24 24 2 3 4 6 7 5 9 6 8 13 22 10 11 12 14 15 31 16 17 18 19 20 21 23 24 32 25 26 27 28 29 30 1.076 1.3771 1.3545 1.3634 1.5937 1.3028 1.4634 1.3023 1.0124 1.5693 1.5707 1.0866 1.0888 1.0881 1.551 1.5324 1.0947 1.0929 1.0955 1.0933 1.0943 1.0933 1.0945 1.5378 1.5342 1.111 1.0943 1.091 1.0927 1.0925 1.0931 1.0971 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|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|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|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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 7 7 7 14 14 15 13 13 13 16 16 17 13 13 13 19 19 20 7 7 7 23 23 24 22 22 22 25 25 26 22 22 22 28 28 29 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 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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|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|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|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|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|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|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 3 3 3 22 22 22 3 3 3 13 13 13 7 7 7 15 15 15 31 31 31 7 7 7 14 14 14 31 31 31 7 7 7 24 24 24 32 32 32 7 7 7 23 23 23 32 32 32 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 13 13 13 13 13 13 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 6 7 6 7 5 9 5 9 5 8 5 8 13 22 13 22 6 6 10 11 12 10 11 12 3 8 14 15 31 14 15 31 23 24 32 23 24 32 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 179.0489 -0.5895 -0.096 -179.7343 -179.8265 -0.448 -0.5812 178.7974 0.7644 -179.9596 -179.5594 -0.2835 -46.0797 133.7625 134.3519 -45.806 1.0114 -178.4215 167.8814 -72.3394 48.21 -12.7831 106.9962 -132.4545 -1.112 179.5374 -85.3927 37.0281 160.5019 94.7692 -142.81 -19.3362 146.991 12.4818 -101.1326 -33.174 -167.6831 78.7025 -56.8561 64.9411 -176.5708 175.3681 -62.8348 55.6534 58.2643 -179.9386 -61.4505 56.448 175.8002 -66.0242 176.0091 -64.6388 53.5369 -67.3625 51.9896 170.1653 -75.1121 45.7721 166.2401 63.2598 -175.8559 -55.3879 178.4964 -60.6193 59.8487 -167.9372 -48.2279 74.5212 55.4369 175.1462 -62.1047 -59.5669 60.1425 -177.1085 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|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|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|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|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|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|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|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|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|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. 0.00153 0.00185 0.00243 0.00342 0.00426 0.00809 0.00813 0.01168 0.01244 0.01456 0.01803 0.01975 0.02115 0.02621 0.02827 0.04032 0.04134 0.04393 0.04553 0.04566 0.04622 0.04665 0.04728 0.04792 0.04883 0.04950 0.05220 0.05563 0.05765 0.05982 0.06037 0.09171 0.10875 0.11600 0.11850 0.12034 0.12194 0.12413 0.12862 0.12901 0.13519 0.13586 0.13932 0.14316 0.14464 0.15024 0.15188 0.15552 0.16187 0.16436 0.18273 0.18432 0.19165 0.19844 0.20427 0.21269 0.24775 0.27115 0.27524 0.28502 0.29412 0.29646 0.30585 0.31370 0.32889 0.33167 0.33439 0.33579 0.33643 0.33727 0.33783 0.33875 0.34044 0.34176 0.34411 0.34491 0.34521 0.34751 0.35222 0.35621 0.36073 0.36476 0.38979 0.40320 0.43307 0.47047 0.49691 0.50762 0.51694 0.60727 Angle between quadratic step and forces= 77.85 degrees. 1 2 0.00004766 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.03339 2.60232 2.55956 2.57643 3.01162 2.46191 2.76543 2.46105 1.91323 2.96556 2.96817 2.05334 2.05748 2.05629 2.93090 2.89575 2.06875 2.06531 2.07023 2.06600 2.06786 2.06596 2.06822 2.90603 2.89929 2.09956 2.06794 2.06174 2.06500 2.06458 2.06569 2.07322 2.29407 2.12658 1.86244 1.78353 2.31798 2.18166 1.95823 2.23038 2.09452 1.81742 2.00295 2.22480 2.05537 2.05797 2.09171 2.13351 1.88048 1.90157 1.89660 1.92668 1.92744 1.92996 1.82058 2.06468 1.89629 1.91796 1.87121 1.88447 1.96695 1.94055 1.91267 1.88999 1.87703 1.87323 1.96078 1.92016 1.94900 1.87114 1.89769 1.86075 2.01338 2.07804 1.69563 1.92375 1.85538 1.86182 1.92929 1.96860 1.92573 1.88306 1.87447 1.87937 1.92725 1.96972 1.94240 1.86757 1.85151 1.90014 3.12499 -0.01029 -0.00167 -3.13696 -3.13856 -0.00782 -0.01014 3.12060 0.01334 -3.14089 -3.13390 -0.00495 -0.80424 2.33460 2.34488 -0.79947 0.01765 -3.11404 2.93008 -1.26256 0.84142 -0.22311 1.86744 -2.31177 -0.01941 3.13352 -1.49038 0.64626 2.80129 1.65403 -2.49250 -0.33748 2.56548 0.21785 -1.76510 -0.57899 -2.92662 1.37362 -0.99233 1.13344 -3.08174 3.06075 -1.09667 0.97133 1.01690 -3.14052 -1.07251 0.98520 3.06829 -1.15234 3.07194 -1.12816 0.93440 -1.17570 0.90739 2.96994 -1.31095 0.79887 2.90144 1.10409 -3.06926 -0.96670 3.11535 -1.05801 1.04456 -2.93106 -0.84174 1.30064 0.96756 3.05688 -1.08393 -1.03964 1.04968 -3.09113 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 0.00000 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 0.00000 -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 -0.00000 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 -0.00000 -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 0.00000 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 0.00000 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 0.00000 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 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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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 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 -0.00001 -0.00001 0.00001 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 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00004 -0.00000 0.00003 -0.00010 -0.00009 -0.00012 -0.00013 -0.00012 -0.00016 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 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 -0.00001 -0.00001 0.00001 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 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00004 -0.00000 0.00003 -0.00010 -0.00009 -0.00012 -0.00013 -0.00012 -0.00016 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 2.03339 2.60233 2.55957 2.57644 3.01162 2.46192 2.76543 2.46106 1.91323 2.96557 2.96817 2.05334 2.05748 2.05630 2.93090 2.89575 2.06875 2.06531 2.07023 2.06600 2.06787 2.06596 2.06822 2.90603 2.89929 2.09956 2.06794 2.06174 2.06500 2.06458 2.06569 2.07322 2.29407 2.12658 1.86244 1.78352 2.31797 2.18167 1.95823 2.23038 2.09452 1.81742 2.00296 2.22480 2.05536 2.05796 2.09171 2.13351 1.88048 1.90156 1.89659 1.92669 1.92747 1.92994 1.82057 2.06468 1.89629 1.91796 1.87121 1.88447 1.96695 1.94055 1.91267 1.88999 1.87703 1.87323 1.96078 1.92016 1.94900 1.87114 1.89769 1.86074 2.01338 2.07804 1.69563 1.92375 1.85538 1.86182 1.92929 1.96860 1.92573 1.88306 1.87447 1.87937 1.92726 1.96971 1.94240 1.86757 1.85151 1.90013 3.12500 -0.01029 -0.00168 -3.13698 -3.13857 -0.00786 -0.01014 3.12058 0.01335 -3.14090 -3.13388 -0.00494 -0.80426 2.33458 2.34484 -0.79950 0.01765 -3.11401 2.92999 -1.26265 0.84130 -0.22324 1.86731 -2.31192 -0.01941 3.13353 -1.49037 0.64627 2.80130 1.65404 -2.49251 -0.33748 2.56547 0.21785 -1.76510 -0.57900 -2.92662 1.37362 -0.99231 1.13345 -3.08173 3.06077 -1.09666 0.97135 1.01692 -3.14050 -1.07250 0.98522 3.06831 -1.15232 3.07195 -1.12815 0.93441 -1.17568 0.90741 2.96996 -1.31094 0.79888 2.90145 1.10410 -3.06926 -0.96670 3.11536 -1.05800 1.04456 -2.93106 -0.84173 1.30063 0.96756 3.05689 -1.08393 -1.03963 1.04969 -3.09113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000265 0.000048 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.772379e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 13 13 14 14 14 15 15 15 22 22 22 23 23 23 24 24 24 2 3 4 6 7 5 9 6 8 13 22 10 11 12 14 15 31 16 17 18 19 20 21 23 24 32 25 26 27 28 29 30 1.076 1.3771 1.3545 1.3634 1.5937 1.3028 1.4634 1.3023 1.0124 1.5693 1.5707 1.0866 1.0888 1.0881 1.551 1.5324 1.0947 1.0929 1.0955 1.0933 1.0943 1.0933 1.0945 1.5378 1.5342 1.111 1.0943 1.091 1.0927 1.0925 1.0931 1.0971 -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|-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|-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|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 7 7 7 14 14 15 13 13 13 16 16 17 13 13 13 19 19 20 7 7 7 23 23 24 22 22 22 25 25 26 22 22 22 28 28 29 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 4 4 6 7 7 5 9 9 6 5 8 8 13 22 22 10 11 12 11 12 12 14 15 31 15 31 31 16 17 18 17 18 18 19 20 21 20 21 21 23 24 32 24 32 32 25 26 27 26 27 27 28 29 30 29 30 30 131.4405 121.8441 106.71 102.1885 132.8106 124.9999 112.1985 127.7914 120.0073 104.1306 114.7608 127.4715 117.764 117.9127 119.8459 122.2411 107.7435 108.9518 108.6671 110.3904 110.4342 110.5784 104.3114 118.2975 108.6493 109.8912 107.2125 107.9722 112.6977 111.1856 109.5878 108.2885 107.5457 107.3283 112.3442 110.017 111.6697 107.2086 108.7297 106.6128 115.3584 119.0632 97.1522 110.2225 106.3056 106.6745 110.5401 112.7925 110.336 107.8916 107.3993 107.6797 110.4236 112.8565 111.2914 107.0037 106.0836 108.8698 -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|-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|-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|-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|-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|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 3 3 3 22 22 22 3 3 3 13 13 13 7 7 7 15 15 15 31 31 31 7 7 7 14 14 14 31 31 31 7 7 7 24 24 24 32 32 32 7 7 7 23 23 23 32 32 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 13 13 13 13 13 13 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 6 7 6 7 5 9 5 9 5 8 5 8 13 22 13 22 6 6 10 11 12 10 11 12 3 8 14 15 31 14 15 31 23 24 32 23 24 32 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 179.0489 -0.5895 -0.096 -179.7343 -179.8265 -0.448 -0.5812 178.7974 0.7644 -179.9596 -179.5594 -0.2835 -46.0797 133.7625 134.3519 -45.806 1.0114 -178.4215 167.8814 -72.3394 48.21 -12.7831 106.9962 -132.4545 -1.112 179.5374 -85.3927 37.0281 160.5019 94.7692 -142.81 -19.3362 146.991 12.4818 -101.1326 -33.174 -167.6831 78.7025 -56.8561 64.9411 -176.5708 175.3681 -62.8348 55.6534 58.2643 -179.9386 -61.4505 56.448 175.8002 -66.0242 176.0091 -64.6388 53.5369 -67.3625 51.9896 170.1653 -75.1121 45.7721 166.2401 63.2598 -175.8559 -55.3879 178.4964 -60.6193 59.8487 -167.9372 -48.2279 74.5212 55.4369 175.1462 -62.1047 -59.5669 60.1425 -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|-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|-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|-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|-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|-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|-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|-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|-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|-DE/DX = 0.0 1 0.000000 1.076023 0.000000 1.377091 2.239557 0.000000 1.354461 2.128450 2.191699 0.000000 2.205719 3.213247 2.245496 1.302789 0.000000 2.132605 3.197947 1.363391 2.054692 1.302334 0.000000 2.723793 3.192935 1.593679 3.768698 3.762899 2.625107 0.000000 3.126318 4.177809 2.136205 3.006458 1.987340 1.012436 2.936637 0.000000 2.530878 2.829349 3.624137 1.463401 2.397024 3.454747 5.169307 4.335499 0.000000 3.357221 3.828981 4.226204 2.071568 2.459652 3.715289 5.815849 4.433327 1.086582 0.000000 2.922996 3.043473 4.054199 2.088515 3.017617 3.987268 5.527929 4.864924 1.088772 1.786188 0.000000 2.777810 2.767361 4.007869 2.084453 3.158015 4.073364 5.451072 4.998093 1.088142 1.786144 1.789504 0.000000 3.413909 3.497026 2.709996 4.624319 4.867661 3.874244 1.569307 4.261257 5.886267 6.623260 6.316593 5.886807 0.000000 4.154270 4.422881 3.344385 5.120683 5.138470 4.145978 2.464044 4.329904 6.386202 6.950340 7.025513 6.328467 1.550966 0.000000 3.224737 2.855537 3.165782 4.504261 5.127399 4.451791 2.662856 5.099702 5.493736 6.361582 5.880882 5.254296 1.532364 2.524058 0.000000 4.785842 5.211414 3.734109 5.651930 5.434814 4.310849 2.687898 4.239778 7.004515 7.478502 7.640737 7.073534 2.215425 1.092914 3.494204 0.000000 3.739994 4.111741 3.068593 4.505998 4.492239 3.667877 2.736997 3.907801 5.700485 6.170116 6.457209 5.602862 2.198577 1.095518 2.804983 1.773713 0.000000 4.965508 5.062242 4.324367 5.971904 6.101150 5.183222 3.437287 5.403393 7.140648 7.738399 7.794031 6.946297 2.176623 1.093280 2.722221 1.763560 1.763204 0.000000 3.177552 2.575074 3.337322 4.509364 5.279655 4.689951 2.938750 5.419763 5.392677 6.359941 5.579611 5.195351 2.195566 3.496757 1.094266 4.369593 3.796803 3.759129 0.000000 4.274253 3.827250 4.223921 5.518580 6.151609 5.474843 3.580619 6.073772 6.430823 7.295069 6.839803 6.075333 2.165698 2.797240 1.093260 3.778703 3.211559 2.548037 1.760824 0.000000 2.751104 2.388029 2.973811 3.876523 4.581935 4.119510 2.997715 4.858372 4.744568 5.569680 5.260093 4.386755 2.187355 2.733239 1.094453 3.775731 2.567758 2.984108 1.778867 1.754201 0.000000 3.967944 4.511453 2.738316 4.826524 4.547554 3.309235 1.570687 3.221965 6.247311 6.804263 6.478541 6.709310 2.749498 3.484684 4.032505 3.234324 3.947477 4.423468 4.158553 4.832060 4.530812 0.000000 5.295523 5.790450 4.024740 6.181542 5.826203 4.532751 2.626944 4.256642 7.628039 8.148461 7.942446 8.016913 3.163627 3.481897 4.643575 2.859719 4.196543 4.229330 4.955315 5.180029 5.271382 1.537804 0.000000 4.336777 5.093080 3.123438 4.813479 4.221893 3.086591 2.676227 2.698303 6.187064 6.561336 6.359094 6.861612 4.120790 4.673839 5.309338 4.315814 4.893748 5.699886 5.379210 6.207345 5.618463 1.534239 2.519888 0.000000 5.561002 6.176653 4.219457 6.304572 5.783249 4.487074 3.008057 4.036218 7.767383 8.171000 8.203480 8.156455 3.528477 3.371094 5.058570 2.499074 3.952234 4.137446 5.550224 5.571035 5.532636 2.177897 1.094307 2.794259 0.000000 5.535687 5.861211 4.383482 6.574638 6.391351 5.123538 2.822794 4.994441 7.989953 8.598103 8.319875 8.248027 2.784630 3.127182 4.204715 2.610637 4.048507 3.643763 4.561895 4.542657 4.971965 2.203430 1.091024 3.489548 1.766755 0.000000 6.129481 6.621911 4.873985 6.973516 6.568293 5.294306 3.549506 4.939803 8.405642 8.912483 8.631190 8.869936 4.161183 4.561104 5.586737 3.903724 5.287960 5.256940 5.776063 6.106437 6.271332 2.174149 1.092749 2.727436 1.762602 1.763115 0.000000 5.337168 6.031810 4.173472 5.816522 5.223394 4.146086 3.585621 3.706744 7.146333 7.514272 7.226352 7.859043 4.916795 5.510630 6.142486 5.051539 5.847833 6.480714 6.137791 6.985465 6.561048 2.171947 2.728055 1.092529 3.100186 3.730699 2.478974 0.000000 3.837866 4.613374 2.850492 4.156219 3.610105 2.692702 2.909531 2.501123 5.429415 5.799005 5.486336 6.195962 4.458782 5.166728 5.405285 4.998347 5.241232 6.216934 5.332979 6.399958 5.599381 2.202647 3.492223 1.093117 3.820747 4.362777 3.729317 1.756989 0.000000 4.640371 5.523419 3.355654 4.931246 4.104116 2.967134 3.073602 2.259832 6.315863 6.537466 6.633141 6.997436 4.458636 4.653937 5.720971 4.152982 4.734995 5.702762 5.967204 6.593955 5.900865 2.186301 2.796271 1.097102 2.624421 3.820515 3.093238 1.749680 1.781647 0.000000 4.342371 4.346233 3.594094 5.590761 5.811268 4.744694 2.181718 5.031333 6.856701 7.625039 7.197195 6.881691 1.094733 2.146813 2.140514 2.505089 3.070812 2.479708 2.554194 2.420603 3.062406 2.800545 2.840118 4.318475 3.406078 2.157465 3.706180 4.914008 4.797020 4.770915 0.000000 4.139697 4.475119 3.158356 5.120031 5.056968 3.941404 2.033721 4.036668 6.448287 7.122671 6.515922 6.893233 2.981109 4.084462 4.020708 4.006292 4.640064 4.906556 3.870616 4.797329 4.670698 1.111041 2.135099 2.136941 3.059622 2.502033 2.461713 2.463557 2.503506 3.069154 2.810159 0.000000 1.1025960 0.5294067 0.4024639 1 -543.277920927 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.83D-14 1.01D-09 XBig12= 5.49D+01 2.29D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.83D-14 1.01D-09 XBig12= 4.75D+00 3.76D-01. 96 vectors produced by pass 2 Test12= 1.83D-14 1.01D-09 XBig12= 1.13D-01 3.94D-02. 96 vectors produced by pass 3 Test12= 1.83D-14 1.01D-09 XBig12= 8.38D-04 2.84D-03. 96 vectors produced by pass 4 Test12= 1.83D-14 1.01D-09 XBig12= 6.33D-06 2.65D-04. 96 vectors produced by pass 5 Test12= 1.83D-14 1.01D-09 XBig12= 3.77D-08 1.78D-05. 90 vectors produced by pass 6 Test12= 1.83D-14 1.01D-09 XBig12= 2.18D-10 9.36D-07. 25 vectors produced by pass 7 Test12= 1.83D-14 1.01D-09 XBig12= 1.08D-12 6.93D-08. 3 vectors produced by pass 8 Test12= 1.83D-14 1.01D-09 XBig12= 5.39D-15 5.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 694 with 99 vectors. Isotropic polarizability for W= 0.000000 150.05 Bohr**3. 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4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10443 0.88456 0.23608 0.19211 0.21071 0.76332 0.53045 0.46700 0.48807 0.48381 0.22940 0.19240 0.21909 0.13087 -0.01767 -0.01097 0.06117 0.01359 0.01764 0.01580 0.01616 0.00951 0.26623 0.46488 -0.01018 -0.07039 0.00959 0.00488 0.01198 1.10455 0.88452 0.22230 0.21239 0.19123 0.76775 0.51901 0.50668 0.45955 0.50601 0.20631 0.24345 0.16706 0.42119 -0.17672 0.05570 0.02242 0.02179 0.01175 0.01508 0.00953 0.01467 1.09541 0.89594 0.25724 0.27150 0.25832 0.87449 0.59614 0.62075 0.59543 0.60817 0.32348 0.41089 0.33900 -0.29736 -0.06751 -0.09044 -0.09417 0.01202 0.01345 0.00866 0.01077 0.01028 1.09592 0.89537 0.21124 0.24973 0.27401 0.93758 0.50738 0.57354 0.61784 0.82333 0.16032 0.29346 0.29063 -0.10705 0.03480 0.05373 0.06087 0.01019 0.01732 0.00987 0.01207 0.01180 1.09535 0.89586 0.26633 0.26251 0.26720 0.86828 0.61257 0.60359 0.61306 0.61547 0.35893 0.36429 0.35983 -0.22927 0.11424 -0.02222 -0.02430 0.00936 0.01164 0.00720 0.01040 0.00855 1.13290 0.85366 0.08195 0.14532 0.22307 0.67069 0.19617 0.32147 0.45314 0.32478 0.02146 0.00338 0.02565 0.16206 -0.00209 -0.03568 0.00610 0.02818 0.02173 0.03451 0.01437 0.01646 0.26096 0.37382 -0.10501 -0.02390 0.01930 0.00757 0.01140 1.10436 0.88488 0.19219 0.20911 0.23710 0.74310 0.47707 0.50847 0.56034 0.51114 0.19357 0.25599 0.34176 0.11337 -0.00165 0.00882 0.00343 0.01044 0.00675 0.01010 0.00740 0.02042 0.26802 0.46481 0.00826 0.00158 0.00378 0.00901 0.00950 0.26869 0.46580 0.00507 -0.00971 0.00998 0.00616 0.00605 0.26879 0.46872 0.01804 -0.00302 0.00423 0.00674 0.01135 1.10429 0.88506 0.19985 0.21016 0.22655 0.72226 0.49865 0.50467 0.53902 0.49180 0.25926 0.36116 0.30453 -0.42299 -0.10607 0.01008 -0.03098 0.01328 0.01014 0.00825 0.01312 0.01218 1.10431 0.88496 0.21012 0.21134 0.21910 0.73044 0.50326 0.50649 0.51612 0.52650 0.27635 0.30373 0.38703 0.28355 0.00179 -0.03395 0.01235 0.01064 0.00898 0.00578 0.01159 0.00861 1.10428 0.88500 0.21224 0.21507 0.21585 0.72961 0.50652 0.50915 0.51197 0.51179 0.28045 0.31312 0.35443 0.32075 0.00798 -0.00168 0.03713 0.01617 0.00648 0.00308 0.01040 0.01000 0.27138 0.47682 0.04845 0.02551 0.01032 0.00585 0.00654 0.27142 0.48083 0.04981 -0.00739 0.00477 0.01148 0.00574 0.26981 0.47365 0.03694 -0.00304 0.00487 0.00488 0.01264 0.27166 0.48563 0.04865 0.00693 0.01042 0.00692 0.00492 0.27081 0.47572 0.04004 -0.00079 0.00476 0.00501 0.01252 0.27247 0.48338 0.07183 0.00267 0.00494 0.01222 0.00521 1.10432 0.88507 0.20466 0.22168 0.20770 0.72566 0.50021 0.52936 0.50715 0.49964 0.31922 0.36737 0.26964 -0.19963 -0.02496 0.02294 -0.05933 0.01638 0.01183 0.01045 0.00555 0.01355 1.10428 0.88501 0.20561 0.21744 0.22002 0.72987 0.49782 0.51358 0.51729 0.50698 0.25145 0.34598 0.33370 0.23170 -0.02296 0.02814 -0.00407 0.01315 0.00521 0.00582 0.00858 0.01291 1.10428 0.88501 0.21677 0.21932 0.20752 0.72886 0.50857 0.51395 0.50352 0.51113 0.33166 0.39934 0.23148 0.21163 -0.01112 0.03724 -0.02821 0.01061 0.00952 0.01106 0.00629 0.00866 0.27158 0.48161 0.04262 -0.01733 0.00919 0.00768 0.00513 0.27210 0.48054 0.04977 0.00808 0.00482 0.00511 0.01307 0.27150 0.47793 0.04801 0.00534 0.00501 0.01098 0.00624 0.27095 0.47318 0.03717 0.00700 0.00542 0.01119 0.00570 0.27255 0.48081 0.05306 0.00147 0.01054 0.00570 0.00618 0.27137 0.48730 0.05054 -0.00027 0.00914 0.00764 0.00527 0.27259 0.47381 0.04629 -0.04146 0.00478 0.01154 0.00659 0.26280 0.48274 0.01706 -0.06366 0.00819 0.01028 0.00475 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C H C N N N B H C H H H C C C H H H H H H C C C H H H H H H H H -0.237523 0.323010 -0.386221 0.347541 -0.033953 -0.068873 0.300727 0.455872 -0.398162 0.235054 0.247962 0.225146 0.185726 -0.689094 -0.759786 0.155127 0.183341 0.200239 0.164875 0.191946 0.147279 -0.138473 -0.607490 -0.617095 0.199526 0.166520 0.174988 0.189401 0.169676 0.169013 0.225868 0.277833 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 9 13 14 15 22 23 24 C C N N N B C C C C C C C 0.085487 -0.386221 0.347541 -0.033953 0.386998 0.300727 0.310001 0.411593 -0.150388 -0.255686 0.139361 -0.066457 -0.089005 1.00000 151.437 -27.200 146.768 1.298 -9.010 151.957 146.412 -12.589 140.813 -4.962 -10.745 144.662 0.0005 0.0006 0.0006 4.4432 16.3794 30.9313 59.3593 90.0772 102.3052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.0618 89.1713 101.9192 115.9486 138.5313 149.1636 176.4849 184.4385 211.0535 236.8003 246.0143 286.8351 293.9930 303.2309 311.4619 338.6126 377.1220 398.6087 424.4072 475.9616 510.1581 658.2068 697.4500 713.8398 728.9608 781.8092 844.9898 867.2074 889.8023 919.3009 933.1466 947.0773 973.5867 983.7669 993.0117 1022.8368 1060.9345 1092.2261 1094.6042 1105.1104 1114.9517 1147.3231 1162.1265 1198.7421 1207.4276 1231.1661 1277.2679 1281.5427 1294.6692 1328.6967 1354.6923 1382.8690 1404.3028 1411.3509 1421.1081 1423.9653 1427.8980 1443.4938 1467.5073 1487.7231 1491.3791 1495.6107 1499.9118 1504.4500 1509.3149 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