Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 7-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 54 55 290 (5D, 7F) def2SVP 87 87 C1[X(C8H16B2N5)] C1[X(C8H16B2N5)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 187.74109999999996 0 2 AuxInfo=1/0/N:5,6,13,15,4,17,3,9,11,1,2;20,24,28,19/E:(1,2)(3,4)(8,9)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;/rA:31nN2N2BC3C3C3HHNHNHC3HC3HBHNCHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;/rC:.4416,.8459,1.2614;-.387,2.103,-.8426;-.4728,1.0515,.1534;-1.5831,-.0719,-.1032;-3.7316,-.7099,-.4622;-3.2681,-1.4307,.579;-4.6961,-.7862,-.963;-3.7669,-2.2303,1.1253;-2.8543,.3676,-.6852;-2.7579,.7323,-1.6248;-2.0838,-.8284,1.0468;-1.3836,-1.4161,1.482;1.4133,1.715,1.4007;2.1104,1.5298,2.2494;.5847,2.971,-.7071;.6354,3.7686,-1.4831;1.6217,2.9142,.4439;2.5243,3.7276,.5748;2.3499,-1.9718,-.5592;3.504,-1.4481,.1353;3.8758,-2.1898,.8619;4.3167,-1.2454,-.582;3.2925,-.5057,.6859;1.295,-2.3366,.3697;.4289,-2.73,-.187;1.6547,-3.1356,1.041;.9504,-1.4794,.987;1.8897,-1.0579,-1.5854;2.6902,-.898,-2.327;1.024,-1.4905,-2.111;1.5817,-.0653,-1.197; /usr/local/CompChem/Gaussian/g16/g16 Output=15_adduct_TMA_neutro.log chk=15_adduct_TMA_neutro.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 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=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 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 coments 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 14 14 11 12 12 12 1 1 14 1 14 1 12 1 12 1 11 1 14 12 1 1 1 12 1 1 1 12 1 1 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 2 2 3 0 0 0 1 1 2 1 2 1 0 1 0 1 3 1 2 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 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 R33 1 1 1 2 2 3 4 4 5 5 5 6 6 9 11 12 13 13 15 15 17 19 19 19 20 20 20 24 24 24 28 28 28 3 13 27 3 15 4 9 11 6 7 9 8 11 10 12 27 14 17 16 17 18 20 24 28 21 22 23 25 26 27 29 30 31 1.4512 1.3111 2.3961 1.4508 1.31 1.6002 1.4655 1.4647 1.3486 1.0894 1.4073 1.0893 1.4086 1.0125 1.0125 2.3867 1.1137 1.5482 1.1139 1.5503 1.2221 1.4451 1.4522 1.4491 1.1029 1.1027 1.1117 1.1022 1.1038 1.111 1.1029 1.1013 1.1095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 13 3 1 1 2 3 3 9 6 6 7 5 5 8 4 4 5 4 4 6 11 1 1 14 2 2 16 13 13 15 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 1 1 12 19 19 19 29 29 30 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 11 11 11 12 13 13 13 15 15 15 17 17 17 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 27 27 27 28 28 28 28 28 28 13 27 27 15 2 4 4 9 11 11 7 9 9 8 11 11 5 10 10 6 12 12 27 14 17 17 16 17 17 15 18 18 24 28 28 21 22 23 22 23 23 25 26 27 26 27 27 12 24 24 29 30 31 30 31 31 117.0152 100.5932 119.8713 116.9438 126.1264 117.3974 116.0859 117.0652 118.2861 99.7998 128.4472 108.5008 122.1892 128.4758 108.4704 122.1621 104.3708 113.2051 118.8261 104.3301 113.6339 118.4225 127.0521 115.7638 123.1943 121.0291 115.8609 123.2719 120.8659 113.4058 123.2813 123.3082 111.3324 111.4316 112.3771 110.0064 110.0333 113.158 107.6758 107.9312 107.8558 109.7158 109.5186 112.7589 107.7506 108.1978 108.7652 75.0971 151.4231 116.0413 109.7018 109.8748 113.8575 107.8516 107.8866 107.4714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 D75 D76 13 13 27 27 3 3 27 27 3 3 13 13 15 15 3 3 1 1 2 2 3 3 11 11 3 3 9 9 7 7 9 9 6 6 7 7 5 5 8 8 4 6 11 11 1 1 14 14 2 2 16 16 24 24 24 28 28 28 20 20 20 28 28 28 20 20 20 24 24 24 19 19 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 11 11 12 12 13 13 13 13 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 3 3 3 3 13 13 13 13 27 27 27 27 3 3 15 15 4 4 4 4 9 9 9 9 11 11 11 11 6 6 6 6 9 9 9 9 11 11 11 11 12 12 27 27 17 17 17 17 17 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 27 27 27 27 27 27 2 4 2 4 14 17 14 17 12 24 12 24 1 4 16 17 9 11 9 11 5 10 5 10 6 12 6 12 8 11 8 11 4 10 4 10 4 12 4 12 27 27 1 24 15 18 15 18 13 18 13 18 21 22 23 21 22 23 25 26 27 25 26 27 29 30 31 29 30 31 1 12 1 12 1 12 2.2291 174.7457 -129.3844 43.1322 -179.2234 -0.5138 -57.1633 121.5463 -64.1446 53.3171 166.0398 -76.4984 -2.0909 -174.6938 179.8329 0.2484 149.7329 30.2596 -36.9935 -156.4668 -164.6237 64.7307 -35.7 -166.3455 163.8531 -65.7546 35.7337 166.126 -0.0886 -169.306 169.3074 0.09 23.2815 150.5311 -166.5236 -39.2739 -23.4357 -150.9333 166.5273 39.0296 7.4643 130.4224 49.0003 -102.8096 -1.0146 179.7571 177.6292 -1.5991 1.1612 -179.6108 -178.4032 0.8248 57.5288 175.9989 -63.2749 -176.1465 -57.6764 63.0498 179.8898 -62.0344 59.2196 54.0872 172.163 -66.5831 60.4486 178.8525 -60.554 -173.8027 -55.3988 65.1947 36.1849 143.5618 -85.3496 22.0272 157.8662 -94.757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 305 A 290 A 487 305 936.6041175030 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 40 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00205 0.00296 0.00424 0.00552 0.00688 0.00801 0.00889 0.00921 0.01032 0.01126 0.01300 0.01484 0.01511 0.01618 0.01672 0.01979 0.02117 0.02232 0.02348 0.02529 0.03106 0.03340 0.04764 0.05144 0.05293 0.06223 0.07148 0.07260 0.07355 0.07587 0.08099 0.10339 0.10855 0.13467 0.15517 0.15770 0.15970 0.15984 0.16001 0.16003 0.16013 0.16023 0.16032 0.16049 0.16105 0.16187 0.16376 0.17794 0.18090 0.20882 0.22190 0.22961 0.23206 0.23221 0.24174 0.25991 0.27584 0.27976 0.28799 0.32198 0.32249 0.32425 0.32716 0.33291 0.33360 0.33371 0.33386 0.33489 0.33615 0.34669 0.34838 0.34905 0.35050 0.36164 0.37550 0.38598 0.39031 0.41041 0.41798 0.44206 0.45458 0.48977 0.49321 0.60121 0.62823 0.68873 -6.37597041e-08 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 R33 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 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 D75 D76 2.70009 2.48378 4.88707 2.70224 2.48304 2.98366 2.52835 2.52879 2.57679 2.05066 2.60000 2.05065 2.60211 1.92440 1.92085 4.86397 2.09133 2.94362 2.09137 2.94367 2.29031 2.73071 2.73185 2.72661 2.08037 2.08063 2.10406 2.08444 2.08137 2.10269 2.08192 2.08401 2.10326 2.00782 1.70069 1.99809 2.00960 2.28164 2.01822 1.98227 2.19323 2.24112 1.84711 2.27969 1.85472 2.14877 2.28093 1.85484 2.14741 1.93463 2.08479 2.26317 1.93342 2.10203 2.24699 1.85670 2.02751 2.13579 2.11988 2.02863 2.13395 2.12061 1.99755 2.14260 2.14303 1.95572 1.95131 1.97567 1.92264 1.92136 1.97157 1.88062 1.88263 1.88219 1.91457 1.91582 1.98201 1.87232 1.89589 1.87979 1.12622 2.81226 1.96202 1.92230 1.92166 1.98097 1.87730 1.87131 1.88673 -0.00782 3.08048 -2.12817 0.96013 -3.13656 0.00048 -1.18697 1.95008 -1.25999 0.22284 2.89558 -1.90478 0.00946 -3.07972 3.13791 -0.00358 -3.08782 -0.01846 0.00972 3.07907 3.07343 -0.03460 -0.00934 -3.11736 -3.07100 0.03246 0.00960 3.11306 0.00112 -3.13812 3.13965 0.00041 0.00560 3.10922 -3.13877 -0.03515 -0.00630 -3.10573 3.13743 0.03799 -1.04016 2.05572 1.52033 -1.26530 0.00377 -3.13755 3.14058 -0.00074 -0.00204 3.13928 3.13966 -0.00220 0.98909 3.06062 -1.11747 -3.05481 -0.98328 1.12181 -3.07663 -1.02350 1.08162 0.98022 3.03335 -1.14471 1.08885 -3.12693 -1.00934 -2.96570 -0.89829 1.21929 0.71033 2.04735 -1.42498 -0.08795 2.83564 -2.11052 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 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 0.00000 -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 -0.00001 -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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00121 -0.00001 -0.00002 -0.00003 -0.00004 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00123 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00004 -0.00005 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00008 0.00034 0.00002 -0.00002 -0.00011 0.00013 0.00025 -0.00026 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00012 -0.00012 0.00002 0.00004 -0.00005 -0.00030 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00004 0.00006 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00004 -0.00001 0.00002 -0.00012 0.00006 0.00004 0.00033 0.00031 0.00004 0.00003 -0.00001 0.00003 -0.00006 -0.00003 0.00024 0.00024 -0.00023 -0.00022 -0.00010 -0.00014 0.00025 0.00020 -0.00017 0.00069 -0.00038 0.00048 -0.00014 -0.00014 -0.00006 -0.00004 0.00034 0.00017 0.00034 0.00017 -0.00010 -0.00015 0.00005 -0.00000 0.00010 0.00031 -0.00003 0.00018 0.00003 0.00000 0.00006 0.00003 -0.00005 0.00002 -0.00003 0.00004 -0.00000 -0.00023 -0.00003 -0.00026 -0.00040 -0.00015 0.00035 0.00006 -0.00000 -0.00005 -0.00005 -0.00009 0.00010 0.00015 0.00012 0.00016 -0.00019 -0.00019 -0.00018 -0.00012 -0.00013 -0.00012 0.00034 0.00039 0.00049 0.00026 0.00031 0.00041 -0.00003 0.00005 0.00003 0.00006 0.00014 0.00012 -0.00094 -0.00001 -0.00086 0.00007 -0.00085 0.00007 0.00002 0.00002 -0.00003 -0.00003 0.00002 0.00004 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00037 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00005 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00003 0.00001 0.00015 -0.00027 -0.00003 0.00001 -0.00011 0.00009 0.00005 -0.00004 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00008 0.00009 0.00017 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00004 -0.00002 -0.00003 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00000 -0.00001 0.00010 -0.00003 -0.00017 -0.00005 0.00026 -0.00003 -0.00003 -0.00001 -0.00002 0.00006 0.00003 0.00003 -0.00010 0.00025 0.00012 0.00009 0.00005 0.00012 0.00007 -0.00007 0.00027 -0.00006 0.00028 -0.00014 -0.00001 -0.00014 0.00015 -0.00016 0.00010 -0.00026 -0.00001 0.00024 0.00013 0.00003 -0.00008 -0.00024 -0.00017 -0.00003 0.00004 -0.00003 0.00002 -0.00005 0.00001 -0.00002 0.00010 -0.00003 0.00009 0.00001 -0.00006 0.00006 -0.00001 0.00006 0.00014 0.00005 0.00016 -0.00003 0.00014 -0.00007 0.00009 -0.00008 -0.00025 0.00023 0.00006 0.00017 0.00016 0.00015 0.00008 0.00008 0.00007 -0.00012 -0.00017 -0.00024 -0.00004 -0.00009 -0.00016 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0.00018 0.00027 0.00008 0.00016 0.00014 -0.00003 0.00008 -0.00008 -0.00014 0.00014 -0.00006 0.00022 -0.00000 0.00002 0.00001 0.00004 -0.00008 0.00012 -0.00006 0.00013 0.00001 -0.00029 0.00003 -0.00027 -0.00034 -0.00001 0.00040 0.00022 -0.00003 0.00009 -0.00012 0.00000 0.00002 -0.00010 0.00035 0.00022 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 0.00022 0.00022 0.00025 0.00022 0.00022 0.00026 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00104 0.00011 -0.00102 0.00014 -0.00103 0.00013 2.70014 2.48378 4.88583 2.70220 2.48305 2.98366 2.52835 2.52878 2.57679 2.05065 2.60001 2.05065 2.60209 1.92438 1.92086 4.86311 2.09133 2.94361 2.09137 2.94368 2.29031 2.73071 2.73185 2.72660 2.08037 2.08064 2.10405 2.08445 2.08137 2.10268 2.08193 2.08401 2.10326 2.00784 1.70093 1.99816 2.00959 2.28163 2.01800 1.98249 2.19354 2.24082 1.84711 2.27971 1.85472 2.14875 2.28093 1.85484 2.14742 1.93463 2.08492 2.26304 1.93343 2.10199 2.24702 1.85657 2.02752 2.13577 2.11989 2.02862 2.13396 2.12060 1.99755 2.14259 2.14305 1.95574 1.95131 1.97564 1.92263 1.92135 1.97159 1.88062 1.88263 1.88219 1.91457 1.91583 1.98200 1.87232 1.89587 1.87982 1.12608 2.81254 1.96258 1.92231 1.92167 1.98096 1.87730 1.87131 1.88672 -0.00756 3.08063 -2.12815 0.96004 -3.13656 0.00039 -1.18660 1.95036 -1.26023 0.22379 2.89514 -1.90402 0.00918 -3.07987 3.13771 -0.00347 -3.08764 -0.01820 0.00980 3.07924 3.07357 -0.03462 -0.00926 -3.11745 -3.07114 0.03259 0.00954 3.11328 0.00112 -3.13809 3.13966 0.00045 0.00553 3.10934 -3.13883 -0.03502 -0.00628 -3.10602 3.13746 0.03772 -1.04050 2.05571 1.52073 -1.26508 0.00374 -3.13746 3.14045 -0.00074 -0.00202 3.13918 3.14001 -0.00198 0.98907 3.06059 -1.11749 -3.05485 -0.98334 1.12177 -3.07641 -1.02328 1.08187 0.98044 3.03357 -1.14446 1.08885 -3.12691 -1.00934 -2.96569 -0.89827 1.21930 0.70928 2.04746 -1.42600 -0.08781 2.83461 -2.11040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.001447 0.000373 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.839861e-08 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 R33 1 1 1 2 2 3 4 4 5 5 5 6 6 9 11 12 13 13 15 15 17 19 19 19 20 20 20 24 24 24 28 28 28 3 13 27 3 15 4 9 11 6 7 9 8 11 10 12 27 14 17 16 17 18 20 24 28 21 22 23 25 26 27 29 30 31 1.4288 1.3144 2.5861 1.43 1.314 1.5789 1.3379 1.3382 1.3636 1.0852 1.3759 1.0852 1.377 1.0183 1.0165 2.5739 1.1067 1.5577 1.1067 1.5577 1.212 1.445 1.4456 1.4429 1.1009 1.101 1.1134 1.103 1.1014 1.1127 1.1017 1.1028 1.113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 13 3 1 1 2 3 3 9 6 6 7 5 5 8 4 4 5 4 4 6 11 1 1 14 2 2 16 13 13 15 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 1 1 12 19 19 19 29 29 30 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 11 11 11 12 13 13 13 15 15 15 17 17 17 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 27 27 27 28 28 28 28 28 28 13 27 27 15 2 4 4 9 11 11 7 9 9 8 11 11 5 10 10 6 12 12 27 14 17 17 16 17 17 15 18 18 24 28 28 21 22 23 22 23 23 25 26 27 26 27 27 12 24 24 29 30 31 30 31 31 115.0395 97.4425 114.482 115.1414 130.7284 115.6354 113.5755 125.663 128.4065 105.8316 130.6168 106.2677 123.1153 130.6874 106.2746 123.0378 110.8464 119.4494 129.6701 110.7767 120.4373 128.7429 106.3813 116.1679 122.3716 121.46 116.2319 122.2661 121.502 114.451 122.7621 122.7869 112.0546 111.8019 113.1974 110.159 110.086 112.9625 107.7518 107.8666 107.8415 109.697 109.7687 113.5607 107.2759 108.6263 107.7042 64.5274 161.1307 112.4152 110.1399 110.1032 113.5015 107.5611 107.2182 108.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 13 13 27 27 3 3 27 27 3 3 13 13 15 15 3 3 1 1 2 2 3 3 11 11 3 3 9 9 7 7 9 9 6 6 7 7 5 5 8 8 4 6 11 11 1 1 14 14 2 2 16 16 24 24 24 28 28 28 20 20 20 28 28 28 20 20 20 24 24 24 19 19 25 25 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 11 11 12 12 13 13 13 13 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 24 3 3 3 3 13 13 13 13 27 27 27 27 3 3 15 15 4 4 4 4 9 9 9 9 11 11 11 11 6 6 6 6 9 9 9 9 11 11 11 11 12 12 27 27 17 17 17 17 17 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 27 27 27 27 27 2 4 2 4 14 17 14 17 12 24 12 24 1 4 16 17 9 11 9 11 5 10 5 10 6 12 6 12 8 11 8 11 4 10 4 10 4 12 4 12 27 27 1 24 15 18 15 18 13 18 13 18 21 22 23 21 22 23 25 26 27 25 26 27 29 30 31 29 30 31 1 12 1 12 1 -0.4482 176.4985 -121.9352 55.0115 -179.7118 0.0277 -68.0082 111.7313 -72.1921 12.7677 165.9045 -109.1358 0.5418 -176.4548 179.7892 -0.2049 -176.9188 -1.0579 0.5571 176.4179 176.0944 -1.9823 -0.5351 -178.6118 -175.9553 1.8597 0.5501 178.3651 0.0643 -179.8008 179.8886 0.0235 0.321 178.145 -179.8382 -2.0142 -0.3607 -177.9452 179.7613 2.1768 -59.5966 117.7838 87.1085 -72.4965 0.216 -179.7684 179.9419 -0.0424 -0.1168 179.8676 179.8895 -0.1262 56.6709 175.3608 -64.0261 -175.0277 -56.3379 64.2752 -176.2779 -58.6422 61.9724 56.1625 173.7981 -65.5872 62.3863 -179.1597 -57.8312 -169.9222 -51.4681 69.8604 40.6986 117.3046 -81.6453 -5.0394 162.47 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0223237795 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 0 187.74109999999996 AuxInfo=1/0/N:5,6,13,15,4,17,3,9,11,1,2;20,24,28,19/E:(1,2)(3,4)(8,9)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;/rA:31nN2N2BC3C3C3HHNHNHC3HC3HBHNCHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;/rC:.4416,.8459,1.2614;-.387,2.103,-.8426;-.4728,1.0515,.1534;-1.5831,-.0719,-.1032;-3.7316,-.7099,-.4622;-3.2681,-1.4307,.579;-4.6961,-.7862,-.963;-3.7669,-2.2303,1.1253;-2.8543,.3676,-.6852;-2.7579,.7323,-1.6248;-2.0838,-.8284,1.0468;-1.3836,-1.4161,1.482;1.4133,1.715,1.4007;2.1104,1.5298,2.2494;.5847,2.971,-.7071;.6354,3.7686,-1.4831;1.6217,2.9142,.4439;2.5243,3.7276,.5748;2.3499,-1.9718,-.5592;3.504,-1.4481,.1353;3.8758,-2.1898,.8619;4.3167,-1.2454,-.582;3.2925,-.5057,.6859;1.295,-2.3366,.3697;.4289,-2.73,-.187;1.6547,-3.1356,1.041;.9504,-1.4794,.987;1.8897,-1.0579,-1.5854;2.6902,-.898,-2.327;1.024,-1.4905,-2.111;1.5817,-.0653,-1.197; 0.000000 2.587153 0.000000 1.451168 1.450832 0.000000 2.608377 2.589836 1.600195 0.000000 4.775638 4.386696 3.755198 2.269815 0.000000 4.405691 4.775803 3.762479 2.269565 1.348564 0.000000 5.831543 5.189377 4.739166 3.307581 1.089392 2.198266 0.000000 5.214664 5.837247 4.750379 3.307107 2.198471 1.089329 2.703703 0.000000 3.857530 3.020517 2.615822 1.465537 1.407294 2.236858 2.191041 3.295486 0.000000 4.310424 2.848118 2.913049 2.083817 2.092759 3.129820 2.549565 4.166349 1.012495 0.000000 3.037526 3.878316 2.631981 1.464704 2.237526 1.408629 3.296226 2.191919 2.241401 3.166646 0.000000 2.914837 4.333631 2.946790 2.087941 3.129233 2.089740 4.165039 2.543704 3.168820 4.019550 1.012478 0.000000 1.311124 2.902441 2.356569 3.799108 5.985067 5.699674 7.011978 6.517354 4.937506 5.245845 4.338621 4.199130 0.000000 2.056414 4.015677 3.360744 4.662813 6.818944 6.362612 7.874711 7.067139 5.883056 6.272623 4.959660 4.634087 1.113723 0.000000 2.900302 1.310016 2.354453 3.784639 5.678009 5.989455 6.486046 7.024840 4.313330 4.126399 4.963112 5.283289 2.589862 3.625713 0.000000 4.014002 2.056713 3.359924 4.644938 6.337983 6.820752 7.031452 7.884884 4.937735 4.555637 5.909876 6.304703 3.624812 4.595593 1.113948 0.000000 2.517685 2.519515 2.817934 4.414353 6.527842 6.542647 7.455610 7.481106 5.272006 5.312351 5.300996 5.372174 1.548229 2.327027 1.550302 2.327289 0.000000 3.621229 3.622713 4.039986 5.636162 7.739701 7.756276 8.652898 8.682094 6.465753 6.458462 6.497216 6.523161 2.442747 2.793884 2.444934 2.793680 1.222077 0.000000 3.859466 4.916748 4.197054 4.391603 6.211827 5.757585 7.156441 6.349762 5.707210 5.876862 4.852231 4.291178 4.279080 4.495168 5.250623 6.061790 5.040722 5.813679 0.000000 3.988580 5.357766 4.697071 5.275336 7.297654 6.786585 8.299707 7.379531 6.663130 6.860262 5.695432 5.069804 3.997129 3.908890 5.362844 6.169418 4.761024 5.285852 1.445123 0.000000 4.601013 6.285286 5.469751 5.934397 7.862371 7.189686 8.875704 7.647364 7.363996 7.663494 6.115945 5.352070 4.647754 4.344835 6.318822 7.176514 5.595217 6.076553 2.096526 1.102924 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AuxInfo=1/0/N:5,6,13,15,4,17,3,9,11,1,2;20,24,28,19/E:(1,2)(3,4)(8,9)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;/rA:31nN2N2BC3C3C3HHNHNHC3HC3HBHNCHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;/rC:-1.1739,.8348,-1.3646;-1.0368,1.8208,1.0357;-.5113,1.2856,-.1817;1.0583,1.1151,-.1709;3.1681,1.0658,.5638;3.1529,.537,-.693;3.9896,1.2182,1.2562;3.9577,.1403,-1.3034;1.8684,1.4139,.8512;1.4753,1.8139,1.7012;1.8437,.5866,-1.1167;1.4451,.2552,-1.9911;-2.4854,.9154,-1.3326;-3.018,.5664,-2.2377;-2.3469,1.9076,1.0877;-2.7733,2.3162,2.0237;-3.2574,1.463,-.0954;-4.4665,1.5366,-.0567;-.0537,-2.8726,.3371;-1.4635,-3.1188,.5366;-1.812,-3.9063,-.1492;-1.6449,-3.4655,1.5658;-2.0908,-2.2149,.3657;.247,-2.5182,-1.0318;1.3372,-2.4046,-1.1555;-.0761,-3.3272,-1.7057;-.2484,-1.5801,-1.3674;.4665,-1.9284,1.2961;.3695,-2.3319,2.3166;1.5386,-1.75,1.1092;-.0557,-.9456,1.2794; 0.6083805 0.5314956 0.3600753 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 305 305 305 MxSgAt= 31 MxSgA2= 31. 1 0.7713 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 N N B C C C H H N H N H C H C H B H N C H H H C H H H C H H H 14 14 11 13 13 13 1 1 14 1 14 1 13 1 13 1 11 1 14 13 1 1 1 13 1 1 1 13 1 1 1 -0.02254 -0.02339 0.05235 -0.03757 0.00114 0.00104 -0.00039 -0.00042 0.07691 0.00045 0.06953 0.00049 0.01454 -0.00256 0.01502 -0.00259 0.02226 -0.00303 -0.00003 0.00053 0.00001 -0.00002 0.00002 0.00075 -0.00005 0.00018 0.00012 0.00224 0.00035 0.00011 0.00026 -7.28353 -7.55682 75.08427 -42.23071 1.28642 1.17296 -1.73288 -1.87152 24.85093 1.99125 22.46578 2.17977 16.34247 -11.42970 16.88919 -11.59024 31.92672 -13.56529 -0.00838 0.59122 0.05309 -0.06921 0.09585 0.83989 -0.20893 0.82665 0.54895 2.51590 1.58577 0.47916 1.16155 -2.59894 -2.69646 26.79194 -15.06897 0.45903 0.41854 -0.61833 -0.66781 8.86743 0.71053 8.01635 0.77780 5.83140 -4.07840 6.02648 -4.13568 11.39225 -4.84043 -0.00299 0.21096 0.01894 -0.02470 0.03420 0.29969 -0.07455 0.29497 0.19588 0.89774 0.56584 0.17098 0.41447 -2.42952 -2.52068 25.04542 -14.08665 0.42911 0.39126 -0.57803 -0.62427 8.28938 0.66421 7.49378 0.72709 5.45126 -3.81254 5.63363 -3.86609 10.64961 -4.52490 -0.00280 0.19721 0.01771 -0.02309 0.03197 0.28016 -0.06969 0.27574 0.18311 0.83921 0.52896 0.15983 0.38745 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 -0.036151 -0.038427 0.068588 -0.009407 -0.016289 -0.018737 0.002405 -0.001412 -0.086144 -0.008599 -0.088870 0.000837 -0.015229 -0.001729 -0.015527 -0.009568 0.008536 0.005219 -0.000192 -0.000139 0.000166 0.000587 0.000418 -0.000083 -0.000735 -0.000335 -0.000558 0.000985 -0.000103 -0.000713 0.000663 0.041644 0.026433 -0.049061 0.005734 0.019683 0.014441 -0.001116 0.002304 0.074577 -0.003342 0.047215 0.001119 0.005616 -0.006747 0.012504 0.002408 -0.006230 0.003402 0.001979 0.001703 0.000575 0.000267 0.001874 0.002349 0.002152 0.001152 0.002879 0.001409 0.000099 0.000832 0.001177 -0.005493 0.011994 -0.019527 0.003673 -0.003394 0.004296 -0.001289 -0.000893 0.011567 0.011941 0.041655 -0.001957 0.009613 0.008476 0.003023 0.007160 -0.002307 -0.008621 -0.001787 -0.001564 -0.000741 -0.000854 -0.002293 -0.002266 -0.001416 -0.000817 -0.002321 -0.002394 0.000004 -0.000119 -0.001839 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 -0.030865 -0.043554 0.069337 0.014081 0.002372 0.000684 -0.001155 -0.002963 0.081421 -0.000305 0.069345 0.008629 0.087993 0.007996 0.090601 0.005125 0.064925 -0.009927 0.001719 0.001908 0.001018 0.001176 0.002857 0.002539 0.000802 0.000800 0.001845 0.003644 0.000835 0.000559 0.002078 0.043980 0.042562 -0.103741 -0.012986 0.001860 -0.001033 0.003078 -0.001126 -0.064590 -0.000314 -0.071388 0.007080 -0.079960 0.008760 -0.083609 -0.001156 -0.065060 -0.000835 -0.000223 -0.000260 0.000199 -0.000404 0.000277 -0.000654 -0.000179 0.000156 0.000696 -0.002003 -0.001279 -0.000744 -0.003083 0.003402 0.004516 -0.052017 -0.021062 -0.020926 -0.022767 -0.000995 0.001603 -0.163220 0.007140 -0.160585 0.005522 -0.094022 0.003553 -0.090175 0.010649 -0.057311 -0.005316 -0.000538 -0.000774 0.000213 -0.000339 -0.000023 -0.000320 -0.000468 0.000464 0.001457 -0.002740 -0.001173 -0.002281 -0.004124 0.8127 0.2328 -0.5341 0.4082 0.4266 0.8071 -0.4158 0.8739 -0.2517 -0.0739 0.0185 0.0553 -2.85 0.715 2.135 -1.017 0.255 0.762 -0.951 0.239 0.712 1 N 14 0.8353 0.3647 -0.4115 0.1351 0.5893 0.7966 -0.533 0.7209 -0.4429 -0.0784 0.0226 0.0559 -3.024 0.87 2.154 -1.079 0.31 0.769 -1.009 0.29 0.719 2 N 14 0.3226 0.479 0.8164 -0.5475 0.798 -0.2519 0.7722 0.3657 -0.5196 -0.091 -0.0802 0.1712 -15.586 -13.733 29.319 -5.561 -4.9 10.462 -5.199 -4.581 9.78 3 B 11 0.8999 -0.4136 0.1381 0.1687 0.6221 0.7645 0.4021 0.6647 -0.6296 -0.0179 -0.0163 0.0342 -2.398 -2.191 4.59 -0.856 -0.782 1.638 -0.8 -0.731 1.531 4 C 13 0.7413 -0.3549 -0.5696 0.6708 0.3631 0.6467 0.0227 0.8615 -0.5072 -0.0189 -0.0132 0.0321 -2.53 -1.773 4.303 -0.903 -0.633 1.535 -0.844 -0.591 1.435 5 C 13 0.9967 0.0309 0.0751 -0.0779 0.6251 0.7766 0.0229 0.7799 -0.6255 -0.0188 -0.0139 0.0327 -2.522 -1.869 4.391 -0.9 -0.667 1.567 -0.841 -0.623 1.465 6 C 13 -0.453 0.1759 0.874 0.309 0.9506 -0.0312 0.8363 -0.2559 0.485 -0.0031 -0.0015 0.0045 -1.646 -0.778 2.424 -0.587 -0.278 0.865 -0.549 -0.26 0.809 7 H 1 0.8844 0.4495 0.1257 0.0465 -0.3527 0.9346 -0.4644 0.8207 0.3328 -0.0031 -0.0016 0.0046 -1.642 -0.829 2.471 -0.586 -0.296 0.882 -0.548 -0.277 0.824 8 H 1 -0.3496 0.6764 0.6482 0.887 0.0161 0.4615 0.3017 0.7363 -0.6056 -0.1239 -0.1183 0.2422 -4.779 -4.561 9.341 -1.705 -1.628 3.333 -1.594 -1.522 3.116 9 N 14 0.9975 0.07 -0.0091 -0.0684 0.9276 -0.3673 -0.0173 0.367 0.93 -0.0086 -0.0061 0.0148 -4.598 -3.28 7.878 -1.641 -1.17 2.811 -1.534 -1.094 2.628 10 H 1 0.8523 0.1322 0.5061 -0.4332 0.7207 0.5412 0.2932 0.6805 -0.6715 -0.1205 -0.1151 0.2356 -4.648 -4.437 9.085 -1.658 -1.583 3.242 -1.55 -1.48 3.03 11 N 14 0.7663 -0.4099 -0.4947 0.1048 -0.6799 0.7258 0.6338 0.6081 0.478 -0.0083 -0.0061 0.0145 -4.455 -3.258 7.713 -1.59 -1.163 2.752 -1.486 -1.087 2.573 12 H 1 -0.6666 0.7305 0.1487 0.5257 0.3192 0.7885 0.5285 0.6038 -0.5967 -0.0938 -0.0817 0.1756 -12.59 -10.97 23.559 -4.492 -3.914 8.407 -4.199 -3.659 7.859 13 C 13 -0.6445 0.7519 0.1389 -0.5473 -0.5805 0.6029 0.5339 0.3126 0.7857 -0.0129 -0.0029 0.0158 -6.907 -1.546 8.453 -2.464 -0.552 3.016 -2.304 -0.516 2.82 14 H 1 0.8365 -0.4695 0.2826 0.0976 0.6351 0.7662 0.5392 0.6134 -0.5771 -0.0946 -0.0824 0.177 -12.698 -11.053 23.751 -4.531 -3.944 8.475 -4.236 -3.687 7.923 15 C 13 0.8223 -0.4823 0.302 0.5612 0.6001 -0.57 0.0937 0.6382 0.7642 -0.013 -0.0029 0.0159 -6.935 -1.555 8.49 -2.475 -0.555 3.029 -2.313 -0.519 2.832 16 H 1 0.721 -0.6811 0.1271 0.3128 0.4836 0.8175 0.6183 0.5497 -0.5618 -0.0643 -0.0611 0.1254 -11.003 -10.463 21.466 -3.926 -3.733 7.659 -3.67 -3.49 7.16 17 B 11 0.3164 0.4829 0.8165 0.6266 0.5399 -0.5621 0.7123 -0.6894 0.1318 -0.0121 -0.0026 0.0147 -6.45 -1.379 7.829 -2.302 -0.492 2.794 -2.151 -0.46 2.611 18 H 1 -0.0195 0.1472 0.9889 0.8784 -0.4699 0.0873 0.4775 0.8704 -0.1201 -0.0019 -0.0011 0.003 -0.072 -0.044 0.116 -0.026 -0.016 0.041 -0.024 -0.015 0.039 19 N 14 -0.2501 0.3385 0.9071 0.8183 -0.4269 0.3849 0.5175 0.8385 -0.1703 -0.0018 -0.0013 0.003 -0.239 -0.169 0.408 -0.085 -0.06 0.145 -0.08 -0.056 0.136 20 C 13 -0.2053 0.0 0.9787 0.7498 -0.6427 0.1573 0.629 0.7661 0.1319 -8.0E-4 -7.0E-4 0.0014 -0.417 -0.355 0.772 -0.149 -0.127 0.276 -0.139 -0.118 0.258 21 H 1 0.1855 0.0921 0.9783 -0.6483 0.7597 0.0514 0.7385 0.6438 -0.2006 -0.001 -8.0E-4 0.0017 -0.513 -0.405 0.919 -0.183 -0.145 0.328 -0.171 -0.135 0.306 22 H 1 -0.3043 0.209 0.9294 0.7281 -0.578 0.3684 0.6142 0.7888 0.0237 -0.0024 -0.0017 0.0041 -1.274 -0.912 2.187 -0.455 -0.325 0.78 -0.425 -0.304 0.729 23 H 1 0.4022 -0.1508 0.903 0.7423 -0.5236 -0.4181 0.5359 0.8385 -0.0987 -0.0025 -0.0015 0.004 -0.336 -0.202 0.538 -0.12 -0.072 0.192 -0.112 -0.067 0.179 24 C 13 0.1301 0.0984 0.9866 0.9593 -0.2642 -0.1001 0.2508 0.9594 -0.1287 -0.0015 -9.0E-4 0.0024 -0.793 -0.5 1.293 -0.283 -0.178 0.462 -0.265 -0.167 0.431 25 H 1 0.0776 -0.2458 0.9662 0.9183 -0.3597 -0.1652 0.3882 0.9001 0.1979 -9.0E-4 -7.0E-4 0.0016 -0.492 -0.361 0.853 -0.176 -0.129 0.304 -0.164 -0.12 0.285 26 H 1 -0.1343 -0.2075 0.969 0.9113 -0.4099 0.0385 0.3892 0.8882 0.2441 -0.0027 -0.0014 0.0041 -1.456 -0.725 2.181 -0.52 -0.259 0.778 -0.486 -0.242 0.728 27 H 1 0.0385 0.4418 0.8963 0.7794 -0.5746 0.2497 0.6253 0.689 -0.3665 -0.0038 -0.0023 0.0062 -0.514 -0.314 0.828 -0.183 -0.112 0.296 -0.171 -0.105 0.276 28 C 13 0.5804 0.2775 0.7655 -0.6028 0.7785 0.1748 -0.5475 -0.5629 0.6192 -0.0014 -8.0E-4 0.0022 -0.742 -0.433 1.175 -0.265 -0.154 0.419 -0.248 -0.144 0.392 29 H 1 0.1949 0.5892 0.7841 0.9504 -0.3109 -0.0026 0.2423 0.7458 -0.6206 -0.002 -9.0E-4 0.0029 -1.077 -0.477 1.554 -0.384 -0.17 0.554 -0.359 -0.159 0.518 30 H 1 2.32691683e+00 -1.55941300e+00 1.96831752e-01 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 7 7 5 6 6 6 1 1 7 1 7 1 6 1 6 1 5 1 7 6 1 1 1 6 1 1 1 6 1 1 1 -0.001018954 0.000968822 -0.002466361 -0.000662412 -0.002890058 0.001624232 0.022674009 -0.007248372 -0.015532669 -0.078352354 0.073984981 0.086581441 -0.012064317 0.020973651 0.004540843 -0.003492381 0.009202342 0.023182074 0.001995551 -0.000359874 -0.000637339 0.001745508 -0.000001862 -0.001236909 0.060966206 -0.079853726 -0.008083946 -0.002125021 0.013205654 -0.003271397 0.020799131 -0.018431604 -0.096150082 0.004973644 0.002062130 0.012031442 -0.003332774 -0.010788951 0.009988071 -0.002929535 0.000677384 -0.002638942 -0.009436118 0.002499216 -0.009754496 -0.000563560 -0.002855222 0.002848782 0.004315704 0.004118614 -0.000028371 -0.003968367 -0.003631170 -0.000617467 -0.004252037 0.003092917 0.001240499 0.002326016 -0.001748369 -0.000135795 -0.000152167 0.000848669 -0.000587725 -0.000687364 -0.000276500 0.000668840 -0.000008750 0.000092886 0.000229530 0.002509358 -0.001248661 -0.001672373 0.000044309 -0.001181042 -0.000725583 -0.000937040 0.000971178 -0.000350302 0.000924118 -0.000170044 0.001167915 0.001173974 -0.002748710 -0.000349012 -0.001156591 0.000113174 0.000508279 0.000198008 -0.000172355 -0.000654756 0.000494206 0.000794904 0.000281576 0.096150082 0.021329299 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7650 0.7599 0.7610 0.7603 0.7600 0.7599 0.7599 0.7602 0.7601 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7601 0.7601 0.7601 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 open 1 1 1 -637.271077592713 -637.271079866711 -0.000002273998 -637.271080043557 -0.000000176846 -637.271080067309 -0.000000023752 -637.271080075076 -0.000000007767 -637.271080075635 -0.000000000559 -637.271080075789 -0.000000000154 -637.271080075813 -0.000000000024 -637.271080075822 -0.000000000010 -637.271080075826 -0.000000000004 -637.271080076 10 0.7600 6.303471094057e+02 -3.388135786165e+03 1.165320202927e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572670192 LenY= 1572576726 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7600 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 N N B C C C H H N H N H C H C H B H N C H H H C H H H C H H H 14 14 11 13 13 13 1 1 14 1 14 1 13 1 13 1 11 1 14 13 1 1 1 13 1 1 1 13 1 1 1 -0.01768 -0.01820 0.03292 -0.02287 -0.00080 -0.00022 -0.00016 -0.00020 0.01343 -0.00071 0.01291 -0.00069 0.01254 -0.00290 0.01278 -0.00291 0.02937 -0.00412 0.00112 0.00051 0.00000 -0.00000 0.00006 0.00007 0.00001 0.00005 0.00009 0.00297 0.00015 -0.00006 0.00004 -5.71312 -5.88116 47.21444 -25.71085 -0.90085 -0.24381 -0.72917 -0.91310 4.33774 -3.17908 4.17065 -3.10541 14.10066 -12.95711 14.36919 -13.02078 42.12712 -18.41391 0.36046 0.56791 0.01480 -0.00368 0.24676 0.07972 0.06143 0.22615 0.39796 3.33887 0.68403 -0.26497 0.16014 -2.03858 -2.09854 16.84729 -9.17427 -0.32145 -0.08700 -0.26018 -0.32582 1.54781 -1.13438 1.48819 -1.10809 5.03147 -4.62342 5.12728 -4.64614 15.03200 -6.57054 0.12862 0.20265 0.00528 -0.00131 0.08805 0.02844 0.02192 0.08070 0.14200 1.19139 0.24408 -0.09455 0.05714 -1.90569 -1.96174 15.74904 -8.57622 -0.30049 -0.08133 -0.24322 -0.30458 1.44691 -1.06043 1.39118 -1.03585 4.70347 -4.32203 4.79304 -4.34326 14.05209 -6.14222 0.12024 0.18944 0.00494 -0.00123 0.08231 0.02659 0.02049 0.07544 0.13274 1.11373 0.22817 -0.08839 0.05342 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 0.000368 0.003060 -0.074942 0.013215 -0.002726 -0.004221 0.001352 0.001251 -0.041499 -0.000502 -0.040401 -0.000844 -0.102336 -0.011968 -0.103748 -0.013793 -0.086469 0.018700 -0.001473 -0.001057 -0.000732 -0.000767 -0.001658 -0.000786 -0.000009 -0.000529 -0.001046 -0.001942 -0.000684 0.000736 -0.001822 0.012273 0.000841 0.123049 -0.016292 0.006499 0.008598 -0.001051 -0.000675 0.070530 -0.002082 0.066182 -0.002071 0.154283 -0.000986 0.153854 -0.000186 0.132450 -0.004402 0.004500 0.002624 0.001669 0.001426 0.004121 0.002465 0.001097 0.001161 0.002845 0.006177 0.000579 0.000608 0.003933 -0.012641 -0.003901 -0.048107 0.003077 -0.003773 -0.004378 -0.000301 -0.000577 -0.029030 0.002584 -0.025780 0.002915 -0.051946 0.012954 -0.050106 0.013980 -0.045981 -0.014298 -0.003027 -0.001567 -0.000937 -0.000659 -0.002462 -0.001679 -0.001088 -0.000632 -0.001799 -0.004235 0.000105 -0.001344 -0.002111 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 -0.009327 -0.006558 0.015250 -0.004323 0.001736 0.002039 0.000266 -0.000950 0.020421 -0.000399 0.018208 0.000183 0.010427 0.003999 0.008112 -0.002270 0.011764 -0.001586 -0.002875 -0.000610 -0.000083 -0.000164 -0.000634 -0.001928 -0.001116 -0.000611 -0.001960 -0.005104 -0.000897 -0.001470 -0.004090 -0.000926 0.006113 -0.006760 0.001174 -0.000404 -0.001425 0.001470 -0.001447 -0.006834 -0.000485 -0.009911 0.000621 -0.000632 0.008939 -0.005908 -0.006317 -0.004575 -0.001340 0.000150 0.000108 0.000051 0.000016 0.000139 -0.000041 -0.000395 -0.000153 -0.000757 0.001039 0.000419 0.000439 0.001928 -0.002519 -0.009272 -0.085570 0.010034 -0.005061 -0.006837 0.000083 0.000418 -0.050013 0.002630 -0.050301 0.002427 -0.101509 0.006371 -0.103644 0.007557 -0.088445 -0.004789 -0.000576 -0.000700 0.000043 -0.000885 -0.001023 0.000279 0.000566 0.000783 0.002456 -0.002282 -0.001395 -0.000946 -0.004628 0.1762 0.1604 0.9712 0.8621 0.4511 -0.231 -0.4751 0.878 -0.0588 -0.0132 -0.0043 0.0175 -0.51 -0.164 0.674 -0.182 -0.059 0.241 -0.17 -0.055 0.225 1 N 14 -0.0798 0.5816 0.8095 0.7921 0.53 -0.3027 -0.6051 0.6171 -0.503 -0.0112 -0.0037 0.0148 -0.431 -0.141 0.572 -0.154 -0.05 0.204 -0.144 -0.047 0.191 2 N 14 0.0547 0.3786 0.9239 0.996 -0.0864 -0.0236 0.0709 0.9215 -0.3818 -0.0836 -0.0761 0.1597 -14.309 -13.03 27.339 -5.106 -4.65 9.755 -4.773 -4.346 9.119 3 B 11 0.1282 0.9139 -0.3851 0.0914 0.3758 0.9222 0.9875 -0.1534 -0.0353 -0.0211 0.0073 0.0138 -2.835 0.977 1.858 -1.012 0.349 0.663 -0.946 0.326 0.62 4 C 13 -0.0966 0.3884 0.9164 0.9839 -0.1019 0.1469 0.1504 0.9158 -0.3723 -0.0059 -0.003 0.0088 -0.788 -0.398 1.186 -0.281 -0.142 0.423 -0.263 -0.133 0.396 5 C 13 0.173 0.3683 0.9135 0.9735 -0.2047 -0.1018 0.1495 0.9069 -0.3939 -0.0074 -0.0045 0.0119 -0.994 -0.604 1.597 -0.355 -0.215 0.57 -0.331 -0.201 0.533 6 C 13 -0.4791 0.4618 0.7464 0.1702 0.8831 -0.4371 0.8611 0.0824 0.5018 -0.0012 -0.001 0.0022 -0.637 -0.555 1.192 -0.227 -0.198 0.425 -0.212 -0.185 0.398 7 H 1 0.5276 0.22 0.8205 0.1628 0.9218 -0.3519 0.8337 -0.3192 -0.4506 -0.0014 -0.001 0.0024 -0.744 -0.535 1.279 -0.266 -0.191 0.456 -0.248 -0.178 0.427 8 H 1 -0.268 0.4069 0.8733 0.9507 -0.0349 0.308 0.1558 0.9128 -0.3776 -0.0502 -0.0445 0.0947 -1.938 -1.715 3.652 -0.691 -0.612 1.303 -0.646 -0.572 1.218 9 N 14 0.0604 0.9125 -0.4046 0.9886 0.0014 0.1507 -0.138 0.4091 0.902 -0.0033 -6.0E-4 0.0039 -1.747 -0.308 2.055 -0.623 -0.11 0.733 -0.583 -0.103 0.685 10 H 1 0.3245 0.3361 0.8841 0.9332 -0.2666 -0.2411 0.1547 0.9033 -0.4002 -0.0485 -0.043 0.0916 -1.872 -1.66 3.532 -0.668 -0.592 1.26 -0.624 -0.554 1.178 11 N 14 0.0297 0.9249 -0.3789 0.9908 -0.0774 -0.1111 0.1321 0.3721 0.9187 -0.0031 -9.0E-4 0.004 -1.632 -0.495 2.127 -0.582 -0.177 0.759 -0.544 -0.165 0.71 12 H 1 0.9495 -0.1473 -0.277 0.312 0.3502 0.8832 0.0331 0.925 -0.3785 -0.1038 -0.0924 0.1962 -13.925 -12.402 26.327 -4.969 -4.425 9.394 -4.645 -4.137 8.782 13 C 13 0.9516 -0.1478 -0.2694 0.0363 0.9246 -0.3791 0.3052 0.351 0.8853 -0.0151 -0.0034 0.0186 -8.067 -1.836 9.903 -2.879 -0.655 3.534 -2.691 -0.612 3.303 14 H 1 0.9782 0.0502 0.2017 -0.2053 0.3845 0.9 0.0324 0.9217 -0.3865 -0.1045 -0.093 0.1976 -14.03 -12.485 26.515 -5.006 -4.455 9.461 -4.68 -4.165 8.844 15 C 13 0.9787 0.0475 0.1996 0.0343 0.9214 -0.3872 -0.2023 0.3858 0.9001 -0.0152 -0.0034 0.0186 -8.106 -1.839 9.944 -2.892 -0.656 3.548 -2.704 -0.613 3.317 16 H 1 0.9974 -0.0655 -0.0299 0.0525 0.3777 0.9244 0.0492 0.9236 -0.3802 -0.0871 -0.0824 0.1695 -14.914 -14.104 29.018 -5.322 -5.033 10.354 -4.975 -4.705 9.679 17 B 11 0.0525 0.378 0.9243 0.0451 0.9238 -0.3803 0.9976 -0.0616 -0.0314 -0.0163 -0.0025 0.0188 -8.714 -1.338 10.052 -3.109 -0.478 3.587 -2.907 -0.446 3.353 18 H 1 0.1312 0.1245 0.9835 0.9187 0.3574 -0.1678 -0.3724 0.9256 -0.0675 -0.0031 -0.0026 0.0057 -0.119 -0.101 0.22 -0.042 -0.036 0.078 -0.04 -0.034 0.073 19 N 14 -0.0172 0.1581 0.9873 0.9874 0.1577 -0.0081 -0.157 0.9747 -0.1588 -0.0017 -0.0012 0.0028 -0.226 -0.155 0.381 -0.081 -0.055 0.136 -0.075 -0.052 0.127 20 C 13 -0.2337 -0.0232 0.972 0.9717 0.0297 0.2344 -0.0343 0.9993 0.0156 -0.001 -7.0E-4 0.0017 -0.507 -0.385 0.893 -0.181 -0.138 0.319 -0.169 -0.129 0.298 21 H 1 0.1904 0.3489 0.9176 0.9797 -0.0075 -0.2004 -0.063 0.9371 -0.3432 -0.001 -8.0E-4 0.0018 -0.529 -0.41 0.94 -0.189 -0.146 0.335 -0.177 -0.137 0.313 22 H 1 -0.0467 0.1456 0.9882 0.9931 0.113 0.0303 -0.1073 0.9829 -0.1499 -0.0026 -0.0017 0.0043 -1.398 -0.921 2.319 -0.499 -0.329 0.827 -0.466 -0.307 0.773 23 H 1 -0.6032 -0.3229 0.7294 0.6779 0.2743 0.682 -0.4202 0.9058 0.0534 -0.0018 -0.0016 0.0034 -0.237 -0.216 0.453 -0.085 -0.077 0.162 -0.079 -0.072 0.151 24 C 13 0.1731 -0.1526 0.973 0.8384 0.5413 -0.0642 -0.5168 0.8269 0.2216 -0.0012 -7.0E-4 0.0019 -0.666 -0.373 1.039 -0.238 -0.133 0.371 -0.222 -0.124 0.346 25 H 1 -0.269 -0.403 0.8748 0.9222 0.1542 0.3546 -0.2778 0.9021 0.3302 -9.0E-4 -7.0E-4 0.0016 -0.505 -0.368 0.873 -0.18 -0.131 0.311 -0.168 -0.123 0.291 26 H 1 -0.0687 -0.4141 0.9076 0.9362 0.2875 0.202 -0.3446 0.8636 0.368 -0.0029 -0.0018 0.0047 -1.527 -0.966 2.493 -0.545 -0.345 0.89 -0.509 -0.322 0.832 27 H 1 0.0768 0.2388 0.968 0.9013 0.3985 -0.1698 -0.4263 0.8855 -0.1846 -0.0047 -0.0044 0.0091 -0.633 -0.59 1.223 -0.226 -0.21 0.436 -0.211 -0.197 0.408 28 C 13 0.6315 0.6349 0.4451 0.7026 -0.2259 -0.6747 -0.3278 0.7389 -0.5887 -0.0013 -8.0E-4 0.0021 -0.688 -0.426 1.114 -0.246 -0.152 0.398 -0.23 -0.142 0.372 29 H 1 0.0891 0.4197 0.9033 0.7301 0.5893 -0.3459 -0.6775 0.6903 -0.254 -0.0017 -7.0E-4 0.0024 -0.929 -0.351 1.28 -0.331 -0.125 0.457 -0.31 -0.117 0.427 30 H 1 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1.65612 1.67662 1.69647 1.71707 1.73420 1.75363 1.75423 1.76534 1.77369 1.79742 1.82799 1.84084 1.85985 1.86928 1.88156 1.89219 1.89614 1.91291 1.91668 1.92127 1.92396 1.92714 1.93989 1.95360 1.96051 1.97320 1.97478 1.98186 1.99617 2.00486 2.01702 2.04472 2.05703 2.07338 2.07938 2.09350 2.09633 2.10034 2.10893 2.12497 2.18870 2.21221 2.22688 2.27059 2.28139 2.29021 2.29870 2.32051 2.33839 2.36841 2.38408 2.39087 2.39988 2.40579 2.42502 2.46525 2.49314 2.51185 2.52150 2.52888 2.54605 2.54854 2.57905 2.58280 2.62622 2.65644 2.72090 2.72627 2.73611 2.74115 2.75678 2.77280 2.78354 2.79826 2.80331 2.80949 2.81613 2.82925 2.87709 2.90925 2.92335 2.95041 2.95989 2.96498 2.98211 2.99419 3.00349 3.01355 3.08593 3.10528 3.16656 3.17711 3.23241 3.23991 3.25627 3.26446 3.26922 3.30295 3.49763 3.51948 3.63496 3.68763 2-A. 3.27561150e+00 -1.08564364e-01 4.96433355e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.3258 -0.2759 0.0126 8.3304 -82.4693 -98.7373 -86.4084 11.6704 -1.1515 3.4113 6.7357 -9.5323 2.7966 11.6704 -1.1515 3.4113 129.1338 -1.7381 3.5620 9.2473 -8.7815 1.5772 30.4383 -7.1593 -0.6815 10.5395 -2200.6507 -1959.0948 -599.6883 134.5412 0.9197 96.4822 27.6493 -10.6834 12.3766 -696.7595 -422.6449 -398.2728 34.7202 11.5426 32.5055 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -637.2710801 0.759973 0. 0.750068 8.508E-9 8.542E-6 8.5162408,-9.586338,1.0700972,3.9297042,2.2311468,-4.3655514 C01 [X(C8H16B2N5)] -2.4721288 -2.0653059 -0.603765 -0.000006152 -0.000001862 0.000000003 -0.000006310 -0.000016504 -0.000006340 -0.000007599 0.000020449 -0.000011749 0.000004693 -0.000007155 0.000018883 0.000003198 0.000000402 -0.000001058 -0.000002517 0.000004311 0.000000149 0.000000713 0.000006018 -0.000003214 0.000000867 0.000001351 0.000000432 -0.000006998 0.000003455 -0.000021951 -0.000000947 0.000004031 -0.000000827 -0.000007166 -0.000022615 0.000002601 0.000003553 0.000008107 0.000007087 0.000009744 -0.000003325 0.000005389 0.000002886 -0.000004674 0.000000397 0.000001474 0.000020502 0.000015883 0.000006673 -0.000002670 0.000000027 0.000004365 -0.000004323 0.000008661 0.000000933 -0.000000435 -0.000001231 0.000020883 -0.000009847 -0.000006977 -0.000009816 -0.000005973 0.000005242 0.000000198 -0.000000778 -0.000000851 0.000001007 0.000002023 -0.000001560 0.000002378 0.000000966 -0.000001936 0.000006156 0.000007216 0.000012520 0.000005967 -0.000006452 -0.000003687 0.000001406 0.000002271 -0.000004185 -0.000028769 -0.000004681 -0.000000611 -0.000004465 0.000027178 -0.000009740 -0.000001602 -0.000006283 -0.000000793 0.000001511 -0.000000832 -0.000002803 0.000003736 -0.000009873 0.000002238 187.74109999999996 AuxInfo=1/0/N:5,6,13,15,4,17,3,9,11,1,2;20,24,28,19/E:(1,2)(3,4)(8,9)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;/rA:31nN2N2BC3C3C3HHNHNHC3HC3HBHNCHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;/rC:.3314,1.1358,1.6519;-.1878,2.2546,-.6353;-.364,1.2998,.4145;-1.4738,.2199,.1063;-3.0168,-.961,-.9973;-2.781,-1.5907,.189;-3.6905,-1.2137,-1.8096;-3.2089,-2.4963,.6065;-2.2021,.1476,-1.0137;-2.0753,.8505,-1.7396;-1.8326,-.8373,.844;-1.3905,-1.0123,1.7424;1.3009,1.9977,1.8637;1.8554,1.8845,2.8147;.7784,3.124,-.4428;.933,3.8694,-1.2462;1.6622,3.1147,.8399;2.5571,3.9105,1.0261;1.9262,-2.1051,-.5501;3.1906,-1.4064,-.5142;3.8952,-1.9309,.1494;3.6355,-1.3777,-1.5209;3.0971,-.3575,-.1526;1.355,-2.2619,.7686;.428,-2.8561,.7039;2.0545,-2.8162,1.4141;1.1239,-1.2963,1.2709;1.0136,-1.5132,-1.4981;1.4279,-1.5812,-2.5167;.0547,-2.0578,-1.4918;.8024,-.4387,-1.2994; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 87 C1[X(C8H16B2N5)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 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 0 187.74109999999996 AuxInfo=1/0/N:5,6,13,15,4,17,3,9,11,1,2;20,24,28,19/E:(1,2)(3,4)(8,9)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;/rA:31nN2N2BC3C3C3HHNHNHC3HC3HBHNCHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;/rC:.3314,1.1358,1.6519;-.1878,2.2546,-.6353;-.364,1.2998,.4145;-1.4738,.2199,.1063;-3.0168,-.961,-.9973;-2.781,-1.5907,.189;-3.6905,-1.2137,-1.8096;-3.2089,-2.4963,.6065;-2.2021,.1476,-1.0137;-2.0753,.8505,-1.7396;-1.8326,-.8373,.844;-1.3905,-1.0123,1.7424;1.3009,1.9977,1.8637;1.8554,1.8845,2.8147;.7784,3.124,-.4428;.933,3.8694,-1.2462;1.6622,3.1147,.8399;2.5571,3.9105,1.0261;1.9262,-2.1051,-.5501;3.1906,-1.4064,-.5142;3.8952,-1.9309,.1494;3.6355,-1.3777,-1.5209;3.0971,-.3575,-.1526;1.355,-2.2619,.7686;.428,-2.8561,.7039;2.0545,-2.8162,1.4141;1.1239,-1.2963,1.2709;1.0136,-1.5132,-1.4981;1.4279,-1.5812,-2.5167;.0547,-2.0578,-1.4918;.8024,-.4387,-1.2994; coments Redundant internal coordinates found in file. (old form). 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 14 14 11 12 12 12 1 1 14 1 14 1 12 1 12 1 11 1 14 12 1 1 1 12 1 1 1 12 1 1 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 2 2 3 0 0 0 1 1 2 1 2 1 0 1 0 1 3 1 2 0 1 1 1 0 1 1 1 0 1 1 1 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "15_adduct_TMA_neutro.chk" 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 R33 1 1 1 2 2 3 4 4 5 5 5 6 6 9 11 12 13 13 15 15 17 19 19 19 20 20 20 24 24 24 28 28 28 3 13 27 3 15 4 9 11 6 7 9 8 11 10 12 27 14 17 16 17 18 20 24 28 21 22 23 25 26 27 29 30 31 1.4288 1.3144 2.5861 1.43 1.314 1.5789 1.3379 1.3382 1.3636 1.0852 1.3759 1.0852 1.377 1.0183 1.0165 2.5739 1.1067 1.5577 1.1067 1.5577 1.212 1.445 1.4456 1.4429 1.1009 1.101 1.1134 1.103 1.1014 1.1127 1.1017 1.1028 1.113 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 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 3 3 13 3 1 1 2 3 3 9 6 6 7 5 5 8 4 4 5 4 4 6 11 1 1 14 2 2 16 13 13 15 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 1 1 12 19 19 19 29 29 30 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 11 11 11 12 13 13 13 15 15 15 17 17 17 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 27 27 27 28 28 28 28 28 28 13 27 27 15 2 4 4 9 11 11 7 9 9 8 11 11 5 10 10 6 12 12 27 14 17 17 16 17 17 15 18 18 24 28 28 21 22 23 22 23 23 25 26 27 26 27 27 12 24 24 29 30 31 30 31 31 115.0395 97.4425 114.482 115.1414 130.7284 115.6354 113.5755 125.663 128.4065 105.8316 130.6168 106.2677 123.1153 130.6874 106.2746 123.0378 110.8464 119.4494 129.6701 110.7767 120.4373 128.7429 106.3813 116.1679 122.3716 121.46 116.2319 122.2661 121.502 114.451 122.7621 122.7869 112.0546 111.8019 113.1974 110.159 110.086 112.9625 107.7518 107.8666 107.8415 109.697 109.7687 113.5607 107.2759 108.6263 107.7042 64.5274 161.1307 112.4152 110.1399 110.1032 113.5015 107.5611 107.2182 108.1015 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 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 D75 D76 13 13 27 27 3 3 27 27 3 3 13 13 15 15 3 3 1 1 2 2 3 3 11 11 3 3 9 9 7 7 9 9 6 6 7 7 5 5 8 8 4 6 11 11 1 1 14 14 2 2 16 16 24 24 24 28 28 28 20 20 20 28 28 28 20 20 20 24 24 24 19 19 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 11 11 12 12 13 13 13 13 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 3 3 3 3 13 13 13 13 27 27 27 27 3 3 15 15 4 4 4 4 9 9 9 9 11 11 11 11 6 6 6 6 9 9 9 9 11 11 11 11 12 12 27 27 17 17 17 17 17 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 27 27 27 27 27 27 2 4 2 4 14 17 14 17 12 24 12 24 1 4 16 17 9 11 9 11 5 10 5 10 6 12 6 12 8 11 8 11 4 10 4 10 4 12 4 12 27 27 1 24 15 18 15 18 13 18 13 18 21 22 23 21 22 23 25 26 27 25 26 27 29 30 31 29 30 31 1 12 1 12 1 12 -0.4482 176.4985 -121.9352 55.0115 -179.7118 0.0277 -68.0082 111.7313 -72.1921 12.7677 165.9045 -109.1358 0.5418 -176.4548 179.7892 -0.2049 -176.9188 -1.0579 0.5571 176.4179 176.0944 -1.9823 -0.5351 -178.6118 -175.9553 1.8597 0.5501 178.3651 0.0643 -179.8008 179.8886 0.0235 0.321 178.145 -179.8382 -2.0142 -0.3607 -177.9452 179.7613 2.1768 -59.5966 117.7838 87.1085 -72.4965 0.216 -179.7684 179.9419 -0.0424 -0.1168 179.8676 179.8895 -0.1262 56.6709 175.3608 -64.0261 -175.0277 -56.3379 64.2752 -176.2779 -58.6422 61.9724 56.1625 173.7981 -65.5872 62.3863 -179.1597 -57.8312 -169.9222 -51.4681 69.8604 40.6986 117.3046 -81.6453 -5.0394 162.47 -120.9241 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|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. 0.00007 0.00086 0.00219 0.00297 0.00337 0.00437 0.00487 0.00573 0.00634 0.00709 0.00821 0.00916 0.01054 0.01206 0.01254 0.01312 0.01526 0.01776 0.01992 0.02218 0.02336 0.02561 0.03420 0.03510 0.04519 0.04838 0.05528 0.05573 0.06088 0.06096 0.06192 0.06289 0.07198 0.07901 0.08577 0.09598 0.10557 0.10568 0.10778 0.12737 0.12774 0.12918 0.13267 0.13448 0.14471 0.15632 0.16144 0.16903 0.17046 0.17200 0.18192 0.19474 0.20036 0.21096 0.21659 0.23727 0.23924 0.24905 0.25562 0.25997 0.30584 0.30842 0.31023 0.31735 0.32347 0.32789 0.33611 0.33753 0.33924 0.34083 0.34162 0.34279 0.36037 0.37432 0.38437 0.38580 0.38926 0.39758 0.40400 0.41314 0.45014 0.45622 0.46569 0.48728 0.50524 0.59204 0.63854 Angle between quadratic step and forces= 82.69 degrees. 1 2 3 0.01169548 0.00018267 0.00000002 0.00004805 0.00001897 0.00001897 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 R33 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 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 D75 D76 2.70009 2.48378 4.88707 2.70224 2.48304 2.98366 2.52835 2.52879 2.57679 2.05066 2.60000 2.05065 2.60211 1.92440 1.92085 4.86397 2.09133 2.94362 2.09137 2.94367 2.29031 2.73071 2.73185 2.72661 2.08037 2.08063 2.10406 2.08444 2.08137 2.10269 2.08192 2.08401 2.10326 2.00782 1.70069 1.99809 2.00960 2.28164 2.01822 1.98227 2.19323 2.24112 1.84711 2.27969 1.85472 2.14877 2.28093 1.85484 2.14741 1.93463 2.08479 2.26317 1.93342 2.10203 2.24699 1.85670 2.02751 2.13579 2.11988 2.02863 2.13395 2.12061 1.99755 2.14260 2.14303 1.95572 1.95131 1.97567 1.92264 1.92136 1.97157 1.88062 1.88263 1.88219 1.91457 1.91582 1.98201 1.87232 1.89589 1.87979 1.12622 2.81226 1.96202 1.92230 1.92166 1.98097 1.87730 1.87131 1.88673 -0.00782 3.08048 -2.12817 0.96013 -3.13656 0.00048 -1.18697 1.95008 -1.25999 0.22284 2.89558 -1.90478 0.00946 -3.07972 3.13791 -0.00358 -3.08782 -0.01846 0.00972 3.07907 3.07343 -0.03460 -0.00934 -3.11736 -3.07100 0.03246 0.00960 3.11306 0.00112 -3.13812 3.13965 0.00041 0.00560 3.10922 -3.13877 -0.03515 -0.00630 -3.10573 3.13743 0.03799 -1.04016 2.05572 1.52033 -1.26530 0.00377 -3.13755 3.14058 -0.00074 -0.00204 3.13928 3.13966 -0.00220 0.98909 3.06062 -1.11747 -3.05481 -0.98328 1.12181 -3.07663 -1.02350 1.08162 0.98022 3.03335 -1.14471 1.08885 -3.12693 -1.00934 -2.96570 -0.89829 1.21929 0.71033 2.04735 -1.42498 -0.08795 2.83564 -2.11052 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 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 0.00000 -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 -0.00001 -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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 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 0.00001 -0.00658 -0.00004 0.00003 0.00009 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00241 -0.00000 -0.00004 -0.00000 0.00004 -0.00001 0.00005 0.00010 0.00006 -0.00001 0.00002 -0.00002 -0.00004 0.00000 -0.00011 0.00005 -0.00004 -0.00011 0.00009 0.00018 -0.00204 -0.00007 -0.00001 -0.00024 0.00022 0.00011 -0.00014 0.00001 0.00004 0.00001 -0.00005 0.00002 0.00001 -0.00003 -0.00001 0.00009 -0.00008 -0.00001 -0.00007 0.00009 -0.00009 0.00001 -0.00007 0.00006 -0.00001 0.00007 -0.00006 -0.00001 0.00008 -0.00007 0.00012 -0.00025 0.00044 0.00003 -0.00005 0.00000 0.00000 0.00005 -0.00004 0.00014 -0.00024 0.00017 -0.00032 0.00066 -0.00044 0.00089 0.00281 0.01390 0.00006 0.00015 -0.00020 0.00012 -0.00014 0.00001 -0.00093 -0.00182 0.00134 0.00045 0.00030 0.00022 -0.00080 -0.00088 -0.00028 0.04449 0.00039 0.04517 0.00077 0.00166 -0.00010 0.00009 0.00015 -0.00055 -0.00059 -0.00129 -0.00049 -0.00032 0.00009 0.00026 0.00046 0.00068 -0.00013 0.00009 -0.00003 0.00001 -0.00010 -0.00005 -0.00002 -0.00021 -0.00008 -0.00027 0.00011 -0.00013 0.00015 -0.00009 0.00074 0.00101 -0.00009 0.00045 0.00045 0.00042 0.00036 0.00033 -0.00062 -0.00059 -0.00043 -0.00039 -0.00023 -0.00023 -0.00032 0.00026 0.00026 0.00017 0.00147 0.00102 0.00040 0.00134 0.00089 0.00026 0.00412 0.00441 0.00440 0.00445 0.00473 0.00472 -0.04856 -0.00611 -0.04933 -0.00688 -0.04907 -0.00662 0.00001 0.00001 -0.00658 -0.00004 0.00003 0.00009 0.00003 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00241 -0.00000 -0.00004 -0.00000 0.00004 -0.00001 0.00005 0.00010 0.00006 -0.00001 0.00002 -0.00002 -0.00004 0.00000 -0.00011 0.00005 -0.00004 -0.00011 0.00009 0.00017 -0.00204 -0.00007 -0.00002 -0.00024 0.00022 0.00012 -0.00016 0.00001 0.00004 0.00001 -0.00005 0.00003 0.00000 -0.00003 -0.00002 0.00009 -0.00008 0.00000 -0.00010 0.00011 -0.00008 0.00001 -0.00007 0.00006 -0.00001 0.00007 -0.00006 -0.00001 0.00008 -0.00007 0.00012 -0.00025 0.00044 0.00003 -0.00005 0.00000 0.00000 0.00005 -0.00004 0.00014 -0.00024 0.00017 -0.00032 0.00066 -0.00044 0.00086 0.00266 0.01385 0.00006 0.00015 -0.00020 0.00012 -0.00014 0.00001 -0.00093 -0.00182 0.00135 0.00046 0.00030 0.00022 -0.00081 -0.00089 -0.00029 0.04447 0.00040 0.04515 0.00077 0.00165 -0.00010 0.00009 0.00015 -0.00054 -0.00058 -0.00128 -0.00048 -0.00032 0.00009 0.00026 0.00045 0.00068 -0.00013 0.00010 -0.00003 0.00001 -0.00010 -0.00006 -0.00002 -0.00021 -0.00008 -0.00027 0.00012 -0.00013 0.00016 -0.00009 0.00071 0.00098 -0.00003 0.00033 0.00045 0.00042 0.00036 0.00033 -0.00062 -0.00059 -0.00043 -0.00040 -0.00023 -0.00023 -0.00032 0.00026 0.00026 0.00017 0.00147 0.00102 0.00040 0.00134 0.00089 0.00026 0.00412 0.00441 0.00440 0.00445 0.00473 0.00472 -0.04858 -0.00608 -0.04936 -0.00686 -0.04910 -0.00659 2.70011 2.48379 4.88049 2.70220 2.48307 2.98375 2.52838 2.52879 2.57680 2.05066 2.60000 2.05065 2.60210 1.92439 1.92086 4.86156 2.09132 2.94357 2.09136 2.94371 2.29030 2.73076 2.73194 2.72667 2.08036 2.08065 2.10404 2.08440 2.08137 2.10257 2.08198 2.08397 2.10315 2.00791 1.70087 1.99604 2.00953 2.28163 2.01798 1.98249 2.19336 2.24095 1.84712 2.27974 1.85473 2.14871 2.28095 1.85484 2.14739 1.93462 2.08487 2.26309 1.93342 2.10193 2.24710 1.85663 2.02752 2.13572 2.11994 2.02862 2.13401 2.12055 1.99754 2.14268 2.14296 1.95584 1.95107 1.97611 1.92267 1.92131 1.97157 1.88063 1.88268 1.88215 1.91471 1.91558 1.98218 1.87200 1.89655 1.87935 1.12707 2.81492 1.97586 1.92236 1.92182 1.98078 1.87742 1.87117 1.88674 -0.00875 3.07866 -2.12682 0.96059 -3.13626 0.00070 -1.18777 1.94919 -1.26027 0.26730 2.89597 -1.85963 0.01022 -3.07806 3.13782 -0.00349 -3.08766 -0.01901 0.00914 3.07779 3.07295 -0.03491 -0.00925 -3.11710 -3.07055 0.03314 0.00947 3.11316 0.00109 -3.13811 3.13955 0.00035 0.00558 3.10901 -3.13885 -0.03542 -0.00618 -3.10586 3.13758 0.03790 -1.03945 2.05670 1.52030 -1.26498 0.00422 -3.13713 3.14094 -0.00042 -0.00266 3.13869 3.13924 -0.00260 0.98886 3.06039 -1.11779 -3.05455 -0.98302 1.12199 -3.07516 -1.02248 1.08202 0.98156 3.03424 -1.14445 1.09297 -3.12252 -1.00495 -2.96125 -0.89356 1.22402 0.66174 2.04127 -1.47434 -0.09481 2.78654 -2.11712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.058916 0.011716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.011531e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 305 A 290 A 290 487 305 55 54 955.2204063876 31 31 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0230126311 0.000000 2.598573 0.000000 1.428827 1.429965 0.000000 2.546854 2.518667 1.578883 0.000000 4.756576 4.298168 3.760563 2.234557 0.000000 4.388745 4.710695 3.774662 2.234738 1.363579 0.000000 5.803242 5.067252 4.725481 3.261842 1.085160 2.227888 0.000000 5.178721 5.765468 4.747769 3.261735 2.228506 1.085157 2.777464 0.000000 3.807976 2.939391 2.597337 1.337943 1.375859 2.191670 2.168391 3.260248 0.000000 4.168479 2.598820 2.787654 2.041294 2.172294 3.190134 2.621941 4.241515 1.018350 0.000000 3.037918 3.801812 2.628447 1.338180 2.192665 1.376975 3.261089 2.168620 2.134878 3.095589 0.000000 2.754526 4.215742 2.857061 2.049900 3.186405 2.163596 4.236378 2.607549 3.098420 4.007909 1.016468 0.000000 1.314358 2.920117 2.314904 3.734646 5.964976 5.687078 6.979936 6.489594 4.896221 5.069381 4.346926 4.039558 0.000000 2.057967 4.026682 3.320895 4.603243 6.809273 6.361429 7.857464 7.050905 5.842681 6.104240 4.989345 4.480747 1.106683 0.000000 2.922450 1.313968 2.316862 3.715885 5.603423 5.941164 6.376141 6.970532 4.250698 3.872281 4.915862 5.156395 2.619467 3.647984 0.000000 4.029030 2.058351 3.323048 4.576054 6.244610 6.757663 6.894339 7.817287 4.871792 4.290364 5.845544 6.177431 3.648252 4.613151 1.106703 0.000000 2.519188 2.517615 2.753184 4.330381 6.471409 6.504339 7.376036 7.434089 5.212689 5.074403 5.275613 5.212032 1.557694 2.334641 1.557722 2.335145 0.000000 3.611694 3.610655 3.965158 5.542079 7.674234 7.711006 8.563366 8.629639 6.400808 6.202623 6.468753 6.350629 2.436920 2.792153 2.437227 2.793328 1.211979 0.000000 4.230295 4.845962 4.215344 4.170962 5.093389 4.792576 5.824790 5.278280 4.725769 5.114941 4.204721 4.177317 4.801059 5.219551 5.354692 6.096333 5.408158 6.250563 0.000000 4.396488 4.983063 4.563007 4.978604 6.242080 6.015664 7.004588 6.587661 5.634331 5.858733 5.234599 5.121836 4.562100 4.867632 5.133050 5.784982 4.960821 5.571583 1.445030 0.000000 4.935796 5.899564 5.352413 5.783946 7.073288 6.684963 7.867299 7.141195 6.546007 6.852104 5.872483 5.596358 5.010252 5.081468 5.968008 6.660719 5.560667 6.056424 2.096790 1.100885 0.000000 5.225067 5.347533 5.187623 5.595155 6.685927 6.643859 7.333536 7.254180 6.054928 6.134047 5.982088 6.003573 5.319716 5.710362 5.439792 5.908592 5.445146 5.967854 2.095989 1.101024 1.778575 0.000000 3.624191 4.224513 3.879095 4.614505 6.201423 6.015779 7.039182 6.701982 5.392436 5.543619 5.052281 4.915057 3.583072 3.920820 4.193014 4.872932 3.885875 4.460508 2.140838 1.113418 1.789908 1.789735 0.000000 3.656771 4.974917 3.970649 3.821028 4.891156 4.230004 5.762160 4.572796 4.651392 5.267352 3.492278 3.169732 4.398400 4.650733 5.550493 6.467579 5.385821 6.293597 1.445630 2.397235 2.635421 3.350251 2.740477 0.000000 4.104012 5.319013 4.240585 3.665489 4.283917 3.487649 5.096720 3.655896 4.346249 5.096659 3.034009 2.790059 5.066162 5.382011 6.099154 7.020669 6.098535 7.100957 2.093189 3.349271 3.631145 4.174193 3.755138 1.103039 0.000000 4.317801 5.911049 4.877448 4.834973 5.913889 5.136559 6.779675 5.334550 5.726838 6.359648 4.398895 3.902460 4.893187 4.908948 6.353141 7.282246 5.971513 6.756561 2.092850 2.645072 2.402353 3.630802 3.096238 1.101413 1.775217 0.000000 2.586125 4.238250 3.112372 3.225404 4.733115 4.062691 5.716139 4.544755 4.285623 4.889439 3.022236 2.573901 3.351536 3.610504 4.753433 5.749413 4.464542 5.405945 2.147993 2.733069 3.056198 3.756165 2.607877 1.112694 1.799667 1.787898 0.000000 4.171917 4.047749 3.670036 3.430052 4.098811 4.153479 4.723910 4.819279 3.651576 3.897029 3.747438 4.065843 4.869330 5.554561 4.761609 5.389081 5.225367 6.178214 1.442861 2.391375 3.345476 2.625505 2.736246 2.411415 2.644858 3.355844 2.779637 0.000000 5.095209 4.567652 4.483658 4.306275 4.737998 5.003532 5.180022 5.664916 4.292393 4.334643 4.741132 5.138691 5.657927 6.373184 5.182850 5.618535 5.776952 6.632124 2.095293 2.673533 3.649401 2.430388 3.142115 3.355846 3.605218 4.167555 3.810403 1.101707 0.000000 4.489810 4.403298 3.883688 3.174632 3.298720 3.329306 3.852199 3.904628 3.191463 3.613310 3.241521 3.693436 5.409182 6.109865 5.336226 5.996904 5.897088 6.944233 2.095680 3.348760 4.178466 3.644986 3.733782 2.615754 2.366039 3.608140 3.058723 1.102812 1.778517 0.000000 3.377960 2.945366 2.705609 2.755154 3.866591 4.047621 4.587708 4.894580 3.074491 3.183854 3.419990 3.793407 4.023574 4.840605 3.664289 4.310341 4.235815 5.234680 2.145084 2.693774 3.727074 2.992919 2.566589 2.811762 3.161875 3.818767 2.728558 1.112997 1.782823 1.793790 0.000000 C8H16B2N5(2) C1 1 C1 1 C1 1 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 0 187.74109999999996 AuxInfo=1/0/N:5,6,13,15,4,17,3,9,11,1,2;20,24,28,19/E:(1,2)(3,4)(8,9)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;/rA:31nN2N2BC3C3C3HHNHNHC3HC3HBHNCHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;/rC:-1.1739,.8348,-1.3646;-1.0368,1.8208,1.0357;-.5113,1.2856,-.1817;1.0583,1.1151,-.1709;3.1681,1.0658,.5638;3.1529,.537,-.693;3.9896,1.2182,1.2562;3.9577,.1403,-1.3034;1.8684,1.4139,.8512;1.4753,1.8139,1.7012;1.8437,.5866,-1.1167;1.4451,.2552,-1.9911;-2.4854,.9154,-1.3326;-3.018,.5664,-2.2377;-2.3469,1.9076,1.0877;-2.7733,2.3162,2.0237;-3.2574,1.463,-.0954;-4.4665,1.5366,-.0567;-.0537,-2.8726,.3371;-1.4635,-3.1188,.5366;-1.812,-3.9063,-.1492;-1.6449,-3.4655,1.5658;-2.0908,-2.2149,.3657;.247,-2.5182,-1.0318;1.3372,-2.4046,-1.1555;-.0761,-3.3272,-1.7057;-.2484,-1.5801,-1.3674;.4665,-1.9284,1.2961;.3695,-2.3319,2.3166;1.5386,-1.75,1.1092;-.0557,-.9456,1.2794; 0.6083805 0.5314956 0.3600753 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 305 305 305 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -637.271080075827 -637.271080076 1 0.7600 6.303471094769e+02 -3.388135786450e+03 1.165320203141e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572670192 LenY= 1572576726 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7600 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9344 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.67D-14 1.04D-09 XBig12= 2.12D+02 8.41D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.67D-14 1.04D-09 XBig12= 1.94D+01 1.43D+00. 93 vectors produced by pass 2 Test12= 2.67D-14 1.04D-09 XBig12= 7.85D-01 2.98D-01. 93 vectors produced by pass 3 Test12= 2.67D-14 1.04D-09 XBig12= 2.45D-02 4.68D-02. 93 vectors produced by pass 4 Test12= 2.67D-14 1.04D-09 XBig12= 2.97D-04 3.94D-03. 93 vectors produced by pass 5 Test12= 2.67D-14 1.04D-09 XBig12= 2.94D-06 1.61D-04. 93 vectors produced by pass 6 Test12= 2.67D-14 1.04D-09 XBig12= 2.45D-08 1.94D-05. 57 vectors produced by pass 7 Test12= 2.67D-14 1.04D-09 XBig12= 2.47D-10 1.50D-06. 15 vectors produced by pass 8 Test12= 2.67D-14 1.04D-09 XBig12= 2.15D-12 1.22D-07. 3 vectors produced by pass 9 Test12= 2.67D-14 1.04D-09 XBig12= 2.02D-14 1.24D-08. 1 vectors produced by pass 10 Test12= 2.67D-14 1.04D-09 XBig12= 1.98D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 8.43D-15 Solved reduced A of dimension 727 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.589 -10.602 113.353 1.230 17.015 133.255 205.230 -7.935 119.766 1.217 20.796 158.260 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 N N B C C C H H N H N H C H C H B H N C H H H C H H H C H H H 14 14 11 13 13 13 1 1 14 1 14 1 13 1 13 1 11 1 14 13 1 1 1 13 1 1 1 13 1 1 1 -0.01768 -0.01820 0.03292 -0.02287 -0.00080 -0.00022 -0.00016 -0.00020 0.01343 -0.00071 0.01291 -0.00069 0.01254 -0.00290 0.01278 -0.00291 0.02937 -0.00412 0.00112 0.00051 0.00000 -0.00000 0.00006 0.00007 0.00001 0.00005 0.00009 0.00297 0.00015 -0.00006 0.00004 -5.71313 -5.88117 47.21446 -25.71086 -0.90079 -0.24387 -0.72919 -0.91308 4.33774 -3.17908 4.17066 -3.10541 14.10069 -12.95712 14.36924 -13.02079 42.12710 -18.41391 0.36046 0.56792 0.01480 -0.00368 0.24675 0.07971 0.06143 0.22615 0.39796 3.33887 0.68403 -0.26497 0.16014 -2.03859 -2.09855 16.84729 -9.17427 -0.32142 -0.08702 -0.26019 -0.32581 1.54781 -1.13438 1.48820 -1.10809 5.03148 -4.62342 5.12730 -4.64614 15.03200 -6.57054 0.12862 0.20265 0.00528 -0.00131 0.08805 0.02844 0.02192 0.08070 0.14200 1.19139 0.24408 -0.09455 0.05714 -1.90570 -1.96175 15.74905 -8.57622 -0.30047 -0.08135 -0.24323 -0.30457 1.44691 -1.06043 1.39118 -1.03585 4.70348 -4.32203 4.79306 -4.34327 14.05209 -6.14222 0.12024 0.18944 0.00494 -0.00123 0.08231 0.02659 0.02049 0.07543 0.13274 1.11373 0.22817 -0.08839 0.05342 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 0.000368 0.003060 -0.074942 0.013215 -0.002726 -0.004221 0.001352 0.001251 -0.041500 -0.000502 -0.040401 -0.000844 -0.102336 -0.011968 -0.103748 -0.013793 -0.086469 0.018700 -0.001473 -0.001057 -0.000732 -0.000767 -0.001658 -0.000786 -0.000009 -0.000529 -0.001046 -0.001942 -0.000684 0.000736 -0.001822 0.012272 0.000841 0.123049 -0.016292 0.006499 0.008598 -0.001051 -0.000675 0.070530 -0.002082 0.066182 -0.002071 0.154283 -0.000986 0.153853 -0.000186 0.132450 -0.004402 0.004500 0.002624 0.001669 0.001426 0.004121 0.002465 0.001097 0.001161 0.002845 0.006177 0.000579 0.000608 0.003933 -0.012640 -0.003900 -0.048107 0.003077 -0.003773 -0.004378 -0.000301 -0.000577 -0.029030 0.002584 -0.025780 0.002915 -0.051946 0.012954 -0.050106 0.013980 -0.045981 -0.014298 -0.003027 -0.001567 -0.000937 -0.000659 -0.002462 -0.001679 -0.001088 -0.000632 -0.001799 -0.004235 0.000105 -0.001344 -0.002111 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 -0.009326 -0.006558 0.015250 -0.004323 0.001736 0.002039 0.000266 -0.000950 0.020421 -0.000399 0.018208 0.000183 0.010428 0.003999 0.008112 -0.002270 0.011764 -0.001586 -0.002875 -0.000610 -0.000083 -0.000164 -0.000634 -0.001928 -0.001116 -0.000611 -0.001960 -0.005104 -0.000897 -0.001470 -0.004090 -0.000927 0.006113 -0.006760 0.001174 -0.000404 -0.001425 0.001470 -0.001447 -0.006834 -0.000485 -0.009911 0.000621 -0.000632 0.008939 -0.005908 -0.006317 -0.004575 -0.001340 0.000150 0.000108 0.000051 0.000016 0.000139 -0.000041 -0.000395 -0.000153 -0.000757 0.001039 0.000419 0.000439 0.001928 -0.002520 -0.009272 -0.085570 0.010034 -0.005061 -0.006837 0.000083 0.000418 -0.050013 0.002630 -0.050301 0.002427 -0.101509 0.006371 -0.103644 0.007557 -0.088445 -0.004789 -0.000576 -0.000700 0.000043 -0.000885 -0.001023 0.000279 0.000566 0.000783 0.002456 -0.002282 -0.001395 -0.000946 -0.004628 0.1763 0.1605 0.9712 0.8621 0.451 -0.231 -0.4751 0.878 -0.0588 -0.0132 -0.0043 0.0175 -0.51 -0.164 0.674 -0.182 -0.059 0.241 -0.17 -0.055 0.225 1 N 14 -0.0797 0.5817 0.8095 0.7921 0.53 -0.3028 -0.6051 0.6171 -0.503 -0.0112 -0.0037 0.0148 -0.431 -0.141 0.572 -0.154 -0.05 0.204 -0.144 -0.047 0.191 2 N 14 0.0547 0.3786 0.9239 0.996 -0.0864 -0.0236 0.0709 0.9215 -0.3818 -0.0836 -0.0761 0.1597 -14.309 -13.03 27.339 -5.106 -4.65 9.755 -4.773 -4.346 9.119 3 B 11 0.1282 0.9139 -0.3851 0.0914 0.3758 0.9222 0.9875 -0.1534 -0.0353 -0.0211 0.0073 0.0138 -2.835 0.977 1.858 -1.012 0.349 0.663 -0.946 0.326 0.62 4 C 13 -0.0966 0.3884 0.9164 0.9839 -0.1019 0.1469 0.1504 0.9158 -0.3723 -0.0059 -0.003 0.0088 -0.788 -0.398 1.186 -0.281 -0.142 0.423 -0.263 -0.133 0.396 5 C 13 0.173 0.3683 0.9135 0.9735 -0.2047 -0.1018 0.1495 0.9069 -0.3939 -0.0074 -0.0045 0.0119 -0.993 -0.604 1.597 -0.355 -0.215 0.57 -0.331 -0.201 0.533 6 C 13 -0.4791 0.4618 0.7464 0.1702 0.8831 -0.4371 0.8611 0.0824 0.5018 -0.0012 -0.001 0.0022 -0.637 -0.555 1.192 -0.227 -0.198 0.425 -0.212 -0.185 0.398 7 H 1 0.5276 0.22 0.8205 0.1628 0.9218 -0.3519 0.8337 -0.3192 -0.4506 -0.0014 -0.001 0.0024 -0.744 -0.535 1.279 -0.266 -0.191 0.456 -0.248 -0.178 0.427 8 H 1 -0.268 0.4069 0.8733 0.9507 -0.0349 0.308 0.1558 0.9128 -0.3776 -0.0502 -0.0445 0.0947 -1.938 -1.715 3.652 -0.691 -0.612 1.303 -0.646 -0.572 1.218 9 N 14 0.0604 0.9125 -0.4046 0.9886 0.0014 0.1507 -0.138 0.4091 0.902 -0.0033 -6.0E-4 0.0039 -1.747 -0.308 2.055 -0.623 -0.11 0.733 -0.583 -0.103 0.685 10 H 1 0.3245 0.3362 0.8841 0.9332 -0.2666 -0.2411 0.1547 0.9033 -0.4002 -0.0485 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -637.2710801 0.759973 0. 0.750068 3.786E-9 8.542E-6 0.2571289 0.2734539 -636.9976262 -636.996682 -637.0618174 8.5162413,-9.5863389,1.0700976,3.9297061,2.2311478,-4.365552 C01 [X(C8H16B2N5)] -2.472129 -2.0653063 -0.6037654 -0.5143614 -0.2363609 0.1397736 -0.0148457 -0.7086679 0.1133409 -0.0961892 -0.1727424 -0.4596691 -0.5807647 -0.0266286 -0.2312323 -0.2168598 -0.5893009 -0.1823965 0.006025 0.0948138 -0.4632425 0.3363214 0.0321752 0.0260111 0.1003914 0.4171192 0.0429963 0.0493158 0.0472925 0.2621758 0.5671041 0.3516881 0.1126263 0.3244191 0.5452985 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AuxInfo=1/0/N:5,6,13,15,4,17,3,9,11,1,2;20,24,28,19/E:(1,2)(3,4)(8,9)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;/rA:31nN2N2BC3C3C3HHNHNHC3HC3HBHNCHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;/rC:.3314,1.1358,1.6519;-.1878,2.2546,-.6353;-.364,1.2998,.4145;-1.4738,.2199,.1063;-3.0168,-.961,-.9973;-2.781,-1.5907,.189;-3.6905,-1.2137,-1.8096;-3.2089,-2.4963,.6065;-2.2021,.1476,-1.0137;-2.0753,.8505,-1.7396;-1.8326,-.8373,.844;-1.3905,-1.0123,1.7424;1.3009,1.9977,1.8637;1.8554,1.8845,2.8147;.7784,3.124,-.4428;.933,3.8694,-1.2462;1.6622,3.1147,.8399;2.5571,3.9105,1.0261;1.9262,-2.1051,-.5501;3.1906,-1.4064,-.5142;3.8952,-1.9309,.1494;3.6355,-1.3777,-1.5209;3.0971,-.3575,-.1526;1.355,-2.2619,.7686;.428,-2.8561,.7039;2.0545,-2.8162,1.4141;1.1239,-1.2963,1.2709;1.0136,-1.5132,-1.4981;1.4279,-1.5812,-2.5167;.0547,-2.0578,-1.4918;.8024,-.4387,-1.2994; Gaussian 16 7-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C8H16B2N5)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 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 0 187.74109999999996 AuxInfo=1/0/N:5,6,13,15,4,17,3,9,11,1,2;20,24,28,19/E:(1,2)(3,4)(8,9)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;/rA:31nN2N2BC3C3C3HHNHNHC3HC3HBHNCHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;/rC:.3314,1.1358,1.6519;-.1878,2.2546,-.6353;-.364,1.2998,.4145;-1.4738,.2199,.1063;-3.0168,-.961,-.9973;-2.781,-1.5907,.189;-3.6905,-1.2137,-1.8096;-3.2089,-2.4963,.6065;-2.2021,.1476,-1.0137;-2.0753,.8505,-1.7396;-1.8326,-.8373,.844;-1.3905,-1.0123,1.7424;1.3009,1.9977,1.8637;1.8554,1.8845,2.8147;.7784,3.124,-.4428;.933,3.8694,-1.2462;1.6622,3.1147,.8399;2.5571,3.9105,1.0261;1.9262,-2.1051,-.5501;3.1906,-1.4064,-.5142;3.8952,-1.9309,.1494;3.6355,-1.3777,-1.5209;3.0971,-.3575,-.1526;1.355,-2.2619,.7686;.428,-2.8561,.7039;2.0545,-2.8162,1.4141;1.1239,-1.2963,1.2709;1.0136,-1.5132,-1.4981;1.4279,-1.5812,-2.5167;.0547,-2.0578,-1.4918;.8024,-.4387,-1.2994; chk=15_adduct_TMA_neutro.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 14 14 11 12 12 12 1 1 14 1 14 1 12 1 12 1 11 1 14 12 1 1 1 12 1 1 1 12 1 1 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 2 2 3 0 0 0 1 1 2 1 2 1 0 1 0 1 3 1 2 0 1 1 1 0 1 1 1 0 1 1 1 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "15_adduct_TMA_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 780 A 689 A 689 1037 780 55 54 955.2204063876 31 31 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0230126311 0.000000 2.598573 0.000000 1.428827 1.429965 0.000000 2.546854 2.518667 1.578883 0.000000 4.756576 4.298168 3.760563 2.234557 0.000000 4.388745 4.710695 3.774662 2.234738 1.363579 0.000000 5.803242 5.067252 4.725481 3.261842 1.085160 2.227888 0.000000 5.178721 5.765468 4.747769 3.261735 2.228506 1.085157 2.777464 0.000000 3.807976 2.939391 2.597337 1.337943 1.375859 2.191670 2.168391 3.260248 0.000000 4.168479 2.598820 2.787654 2.041294 2.172294 3.190134 2.621941 4.241515 1.018350 0.000000 3.037918 3.801812 2.628447 1.338180 2.192665 1.376975 3.261089 2.168620 2.134878 3.095589 0.000000 2.754526 4.215742 2.857061 2.049900 3.186405 2.163596 4.236378 2.607549 3.098420 4.007909 1.016468 0.000000 1.314358 2.920117 2.314904 3.734646 5.964976 5.687078 6.979936 6.489594 4.896221 5.069381 4.346926 4.039558 0.000000 2.057967 4.026682 3.320895 4.603243 6.809273 6.361429 7.857464 7.050905 5.842681 6.104240 4.989345 4.480747 1.106683 0.000000 2.922450 1.313968 2.316862 3.715885 5.603423 5.941164 6.376141 6.970532 4.250698 3.872281 4.915862 5.156395 2.619467 3.647984 0.000000 4.029030 2.058351 3.323048 4.576054 6.244610 6.757663 6.894339 7.817287 4.871792 4.290364 5.845544 6.177431 3.648252 4.613151 1.106703 0.000000 2.519188 2.517615 2.753184 4.330381 6.471409 6.504339 7.376036 7.434089 5.212689 5.074403 5.275613 5.212032 1.557694 2.334641 1.557722 2.335145 0.000000 3.611694 3.610655 3.965158 5.542079 7.674234 7.711006 8.563366 8.629639 6.400808 6.202623 6.468753 6.350629 2.436920 2.792153 2.437227 2.793328 1.211979 0.000000 4.230295 4.845962 4.215344 4.170962 5.093389 4.792576 5.824790 5.278280 4.725769 5.114941 4.204721 4.177317 4.801059 5.219551 5.354692 6.096333 5.408158 6.250563 0.000000 4.396488 4.983063 4.563007 4.978604 6.242080 6.015664 7.004588 6.587661 5.634331 5.858733 5.234599 5.121836 4.562100 4.867632 5.133050 5.784982 4.960821 5.571583 1.445030 0.000000 4.935796 5.899564 5.352413 5.783946 7.073288 6.684963 7.867299 7.141195 6.546007 6.852104 5.872483 5.596358 5.010252 5.081468 5.968008 6.660719 5.560667 6.056424 2.096790 1.100885 0.000000 5.225067 5.347533 5.187623 5.595155 6.685927 6.643859 7.333536 7.254180 6.054928 6.134047 5.982088 6.003573 5.319716 5.710362 5.439792 5.908592 5.445146 5.967854 2.095989 1.101024 1.778575 0.000000 3.624191 4.224513 3.879095 4.614505 6.201423 6.015779 7.039182 6.701982 5.392436 5.543619 5.052281 4.915057 3.583072 3.920820 4.193014 4.872932 3.885875 4.460508 2.140838 1.113418 1.789908 1.789735 0.000000 3.656771 4.974917 3.970649 3.821028 4.891156 4.230004 5.762160 4.572796 4.651392 5.267352 3.492278 3.169732 4.398400 4.650733 5.550493 6.467579 5.385821 6.293597 1.445630 2.397235 2.635421 3.350251 2.740477 0.000000 4.104012 5.319013 4.240585 3.665489 4.283917 3.487649 5.096720 3.655896 4.346249 5.096659 3.034009 2.790059 5.066162 5.382011 6.099154 7.020669 6.098535 7.100957 2.093189 3.349271 3.631145 4.174193 3.755138 1.103039 0.000000 4.317801 5.911049 4.877448 4.834973 5.913889 5.136559 6.779675 5.334550 5.726838 6.359648 4.398895 3.902460 4.893187 4.908948 6.353141 7.282246 5.971513 6.756561 2.092850 2.645072 2.402353 3.630802 3.096238 1.101413 1.775217 0.000000 2.586125 4.238250 3.112372 3.225404 4.733115 4.062691 5.716139 4.544755 4.285623 4.889439 3.022236 2.573901 3.351536 3.610504 4.753433 5.749413 4.464542 5.405945 2.147993 2.733069 3.056198 3.756165 2.607877 1.112694 1.799667 1.787898 0.000000 4.171917 4.047749 3.670036 3.430052 4.098811 4.153479 4.723910 4.819279 3.651576 3.897029 3.747438 4.065843 4.869330 5.554561 4.761609 5.389081 5.225367 6.178214 1.442861 2.391375 3.345476 2.625505 2.736246 2.411415 2.644858 3.355844 2.779637 0.000000 5.095209 4.567652 4.483658 4.306275 4.737998 5.003532 5.180022 5.664916 4.292393 4.334643 4.741132 5.138691 5.657927 6.373184 5.182850 5.618535 5.776952 6.632124 2.095293 2.673533 3.649401 2.430388 3.142115 3.355846 3.605218 4.167555 3.810403 1.101707 0.000000 4.489810 4.403298 3.883688 3.174632 3.298720 3.329306 3.852199 3.904628 3.191463 3.613310 3.241521 3.693436 5.409182 6.109865 5.336226 5.996904 5.897088 6.944233 2.095680 3.348760 4.178466 3.644986 3.733782 2.615754 2.366039 3.608140 3.058723 1.102812 1.778517 0.000000 3.377960 2.945366 2.705609 2.755154 3.866591 4.047621 4.587708 4.894580 3.074491 3.183854 3.419990 3.793407 4.023574 4.840605 3.664289 4.310341 4.235815 5.234680 2.145084 2.693774 3.727074 2.992919 2.566589 2.811762 3.161875 3.818767 2.728558 1.112997 1.782823 1.793790 0.000000 C8H16B2N5(2) C1 1 C1 1 C1 1 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 0 187.74109999999996 AuxInfo=1/0/N:5,6,13,15,4,17,3,9,11,1,2;20,24,28,19/E:(1,2)(3,4)(8,9)(10,11);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2;/rA:31nN2N2BC3C3C3HHNHNHC3HC3HBHNCHHHCHHHCHHH/rB:;s1s2;s3;;s5;s5;s6;s4s5;s9;s4s6;s11;s1;s13;s2;s15;s13s15;s17;;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;/rC:-1.1739,.8348,-1.3646;-1.0368,1.8208,1.0357;-.5113,1.2856,-.1817;1.0583,1.1151,-.1709;3.1681,1.0658,.5638;3.1529,.537,-.693;3.9896,1.2182,1.2562;3.9577,.1403,-1.3034;1.8684,1.4139,.8512;1.4753,1.8139,1.7012;1.8437,.5866,-1.1167;1.4451,.2552,-1.9911;-2.4854,.9154,-1.3326;-3.018,.5664,-2.2377;-2.3469,1.9076,1.0877;-2.7733,2.3162,2.0237;-3.2574,1.463,-.0954;-4.4665,1.5366,-.0567;-.0537,-2.8726,.3371;-1.4635,-3.1188,.5366;-1.812,-3.9063,-.1492;-1.6449,-3.4655,1.5658;-2.0908,-2.2149,.3657;.247,-2.5182,-1.0318;1.3372,-2.4046,-1.1555;-.0761,-3.3272,-1.7057;-.2484,-1.5801,-1.3674;.4665,-1.9284,1.2961;.3695,-2.3319,2.3166;1.5386,-1.75,1.1092;-.0557,-.9456,1.2794; 0.6083805 0.5314956 0.3600753 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 775 775 775 775 775 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -637.626969475081 -637.708813158423 -0.081843683342 -637.962626300475 -0.253813142051 -637.963318558232 -0.000692257757 -637.963372489796 -0.000053931564 -637.963379924894 -0.000007435098 -637.963381000434 -0.000001075541 -637.963381257975 -0.000000257541 -637.963381386135 -0.000000128160 -637.963381449666 -0.000000063530 -637.963381465318 -0.000000015653 -637.963381468388 -0.000000003070 -637.963381468950 -0.000000000561 -637.963381469210 -0.000000000260 -637.963381469291 -0.000000000081 -637.963381469 15 0.7600 6.344851739405e+02 -3.393522510402e+03 1.165876561236e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571630370 LenY= 1571021190 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7600 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 N N B C C C H H N H N H C H C H B H N C H H H C H H H C H H H 14 14 11 13 13 13 1 1 14 1 14 1 13 1 13 1 11 1 14 13 1 1 1 13 1 1 1 13 1 1 1 -0.01040 -0.01056 0.00808 -0.01601 -0.00128 -0.00104 -0.00018 -0.00022 0.00574 -0.00069 0.00549 -0.00067 -0.00429 -0.00286 -0.00419 -0.00287 0.00413 -0.00448 0.00072 0.00047 -0.00000 -0.00001 0.00005 -0.00003 0.00001 0.00005 0.00008 0.00206 0.00017 -0.00007 0.00006 -3.35921 -3.41134 11.59566 -18.00331 -1.44050 -1.16403 -0.78976 -0.98151 1.85480 -3.08763 1.77264 -3.01692 -4.82176 -12.78815 -4.71450 -12.82485 5.91923 -20.03851 0.23344 0.53077 -0.00596 -0.02599 0.23127 -0.02811 0.04694 0.23794 0.34745 2.31875 0.75424 -0.30235 0.25034 -1.19865 -1.21725 4.13762 -6.42403 -0.51401 -0.41536 -0.28181 -0.35023 0.66184 -1.10174 0.63252 -1.07651 -1.72052 -4.56313 -1.68225 -4.57622 2.11213 -7.15024 0.08330 0.18939 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-10-07T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-637.9633815 S2=0.75999 S2-1=0. S2A=0.750069 RMSD=9.667e-09 Dipole=-2.4111489,-2.0489589,-0.5961642 Quadrupole=8.5379698,-9.3546283,0.8166585,4.1716699,2.3633387,-4.284191 PG=C01 [X(C8H16B2N5)] 0 0.3314249048 1.1357879209 1.6518752346 0 -0.187801242 2.2546070356 -0.6353127489 0 -0.3639926428 1.2998330372 0.4145268488 0 -1.473814425 0.2199419812 0.1062998019 0 -3.0168135918 -0.9609697447 -0.9972601524 0 -2.7809987663 -1.5907174657 0.1889767713 0 -3.690479404 -1.2137342672 -1.8095758013 0 -3.2088973903 -2.4963472571 0.6064723551 0 -2.2021164649 0.1476266302 -1.0137172725 0 -2.0753094536 0.8504631484 -1.7396490618 0 -1.8326236878 -0.8373197914 0.8439851326 0 -1.3904626842 -1.0123113417 1.742360715 0 1.300865069 1.9976831806 1.8636764462 0 1.855405346 1.8845062752 2.81468782 0 0.7784102808 3.1240314959 -0.4428331339 0 0.9329938385 3.8693740122 -1.2461762847 0 1.6621612309 3.114711703 0.8398970485 0 2.557134915 3.9104826995 1.0260815484 0 1.9262262463 -2.1050921982 -0.5501010034 0 3.1905857225 -1.4063688639 -0.5141676382 0 3.8951876962 -1.9308693138 0.1494457751 0 3.6355357603 -1.3777460146 -1.5208725678 0 3.0970984038 -0.3574619001 -0.1525684902 0 1.3550047273 -2.2618709363 0.76860034 0 0.4279508116 -2.8560818581 0.7039433251 0 2.054460182 -2.8161738116 1.414062964 0 1.1239030477 -1.2962600462 1.2708715371 0 1.0136265392 -1.513211695 -1.4980913478 0 1.4278783896 -1.5812071708 -2.5166836948 0 0.0546627508 -2.0577698422 -1.4918466538 0 0.8024068904 -0.438659601 -1.2993798123