Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 10-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 51 51 241 (5D, 7F) def2SVP 72 72 C1[X(C7H15BINO)] C1[X(C7H15BINO)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 251.79647 0 1 AuxInfo=1/0/N:3,13,1,16,8,2,11,20,26,19,23/E:(1,2)(3,4)/CRV:8.4,10.4/rA:26nCCCHHHHCHHCHCHHCHHN4B4HHOHHI/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s2;s2;s13;s13;s13;s16;s16;s1s8s16;s19;s20;s20;s11;s11;s23;s20;/rC:.5717,-.2385,1.4057;-1.129,.9309,.0042;-.6866,.6476,1.4429;.3551,-1.2703,1.7089;1.3818,.1305,2.0482;-1.4864,.137,1.9946;-.4861,1.5989,1.9587;.1459,-1.0254,-.8454;.5453,-.9966,-1.8668;.1072,-2.0737,-.5247;-1.2593,-.4045,-.7442;-2.0924,1.4649,-.0079;-.0504,1.7618,-.6968;-.2885,1.8631,-1.7676;-.0236,2.779,-.2806;1.3116,1.0673,-.5014;1.8811,.9825,-1.4352;1.9555,1.588,.2195;1.1276,-.3155,.0234;2.5342,-1.0943,.0324;2.3955,-2.1509,.5391;2.9123,-1.2363,-1.0763;-2.0867,-1.3235,-.0732;-1.6443,-.2114,-1.7634;-2.979,-.9662,-.0381;4.0192,.0802,1.1724; /usr/local/CompChem/Gaussian/g16/g16 Output=97I_opt.log chk=97I_opt.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 12 12 12 1 1 1 1 12 1 1 12 1 12 1 1 12 1 1 14 11 1 1 16 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 126.9004000 0 0 0 1 1 1 1 0 1 1 0 1 0 1 1 0 1 1 2 3 1 1 0 1 1 5 -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 1 1 1 1 2 2 2 2 3 3 8 8 8 8 11 11 13 13 13 16 16 16 19 20 20 20 23 3 4 5 19 3 11 12 13 6 7 9 10 11 19 23 24 14 15 16 17 18 19 20 21 22 26 25 1.5394 1.097 1.0979 1.4918 1.5316 1.5363 1.1016 1.5314 1.0975 1.1006 1.0971 1.0969 1.5396 1.4908 1.4069 1.1065 1.1016 1.0994 1.5413 1.097 1.0979 1.4905 1.6078 1.18 1.18 2.21 0.9618 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 3 3 3 4 4 5 3 3 3 11 11 12 1 1 1 2 2 6 9 9 9 10 10 11 2 2 2 8 8 23 2 2 2 14 14 15 13 13 13 17 17 18 1 1 1 8 8 16 19 19 19 21 21 22 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 23 4 5 19 5 19 19 11 12 13 12 13 13 2 6 7 6 7 7 10 11 19 11 19 19 8 23 24 23 24 24 14 15 16 15 16 16 17 18 19 18 19 19 8 16 20 16 20 20 21 22 26 22 26 26 25 111.9193 113.2974 110.8976 107.4634 106.3257 106.5385 108.7404 110.6441 109.0825 109.991 107.9622 110.359 108.6541 109.8742 111.0962 110.3508 109.4506 107.4134 108.0663 112.5145 106.8839 109.5069 107.9308 111.7569 107.7668 112.666 109.0565 107.7394 109.1103 110.4071 110.0377 110.2357 108.6562 106.7531 110.8312 110.3236 112.6856 112.8175 110.7053 106.929 106.9803 106.3317 108.6142 108.9266 110.2323 108.5329 110.409 110.0802 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 108.6813 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4 4 4 5 5 5 19 19 19 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 3 3 3 11 11 11 12 12 12 9 9 9 10 10 10 19 19 19 9 9 9 10 10 10 11 11 11 2 8 24 2 2 2 14 14 14 15 15 15 13 13 13 17 17 17 18 18 18 1 1 1 8 8 8 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 3 3 3 3 3 3 3 3 3 19 19 19 19 19 19 19 19 19 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 23 23 23 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 6 7 2 6 7 2 6 7 8 16 20 8 16 20 8 16 20 1 6 7 1 6 7 1 6 7 8 23 24 8 23 24 8 23 24 14 15 16 14 15 16 14 15 16 2 23 24 2 23 24 2 23 24 1 16 20 1 16 20 1 16 20 25 25 25 17 18 19 17 18 19 17 18 19 1 8 20 1 8 20 1 8 20 21 22 26 21 22 26 21 22 26 -107.0121 13.807 132.5274 131.2879 -107.893 10.8274 11.5411 132.3602 -108.9194 -65.7278 52.31 173.1877 56.1569 174.1947 -64.9277 170.5615 -71.4007 49.4769 52.5556 -67.9692 174.0291 173.4598 52.9349 -65.0667 -64.9578 174.5173 56.5157 -65.4655 53.2552 176.2141 173.2295 -68.0497 54.9092 52.7578 171.4785 -65.5626 172.6132 -69.906 51.1022 54.6094 172.0902 -66.9016 -65.6315 51.8493 172.8575 -108.7671 129.4054 9.5187 131.035 9.2075 -110.6792 11.4939 -110.3336 129.7797 175.6444 57.3573 -63.3798 -68.3254 173.3875 52.6504 52.1407 -66.1464 173.1165 63.842 -177.4213 -58.3588 132.4412 -106.3429 12.6799 11.4171 132.633 -108.3442 -106.6047 14.6112 133.6341 -66.7147 51.3743 172.3145 170.157 -71.7539 49.1862 56.1571 174.2461 -64.8138 54.7439 174.7439 -65.2561 -65.2629 54.7371 174.7371 174.9287 -65.0713 54.9287 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|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 253 A 241 A 422 253 848.7981141919 26 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 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00615 0.00631 0.00685 0.01402 0.02027 0.02124 0.02364 0.03192 0.03398 0.04000 0.04112 0.04355 0.04437 0.04754 0.04828 0.04884 0.04926 0.05341 0.05434 0.05455 0.05641 0.06293 0.06360 0.07434 0.07620 0.07676 0.07809 0.07892 0.08035 0.08075 0.08158 0.08433 0.08846 0.09128 0.09764 0.11034 0.11501 0.12421 0.14062 0.14960 0.16013 0.16016 0.17688 0.18331 0.22121 0.24636 0.24806 0.24941 0.26194 0.26648 0.27451 0.27914 0.28083 0.28892 0.31997 0.32331 0.32970 0.33382 0.33511 0.33531 0.33612 0.33759 0.33986 0.34001 0.34016 0.34031 0.34064 0.34123 0.34802 0.44547 0.55083 -5.13767412e-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 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 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.90482 2.07309 2.07309 2.82763 2.89382 2.90271 2.08088 2.89382 2.07371 2.07960 2.07287 2.07300 2.90337 2.82008 2.65731 2.09032 2.08158 2.07694 2.90886 2.07402 2.07285 2.82488 3.06765 2.29359 2.29566 4.28836 1.81766 1.95031 1.96987 1.92942 1.88415 1.85339 1.87113 1.89542 1.93467 1.90140 1.92283 1.87985 1.92846 1.89590 1.91223 1.93841 1.93179 1.91129 1.87448 1.88723 1.95983 1.86824 1.91114 1.88951 1.94551 1.88160 1.96878 1.90591 1.88005 1.89755 1.92806 1.92116 1.92691 1.89651 1.86369 1.93546 1.92027 1.96855 1.96289 1.92702 1.86695 1.87025 1.86240 1.89111 1.90614 1.95568 1.88632 1.85300 1.96822 1.86529 1.86366 1.93708 2.01759 1.88882 1.89168 1.89893 -1.79954 0.31266 2.38062 2.35617 -1.81481 0.25314 0.26067 2.37287 -1.84236 -1.18066 0.87021 3.06392 0.93795 2.98882 -1.10065 2.94877 -1.28355 0.91016 0.87751 -1.22261 2.99724 2.99218 0.89206 -1.17128 -1.16542 3.01764 0.95431 -1.16861 0.90490 3.05580 2.99264 -1.21704 0.93386 0.88806 2.96157 -1.17071 2.98588 -1.24411 0.86330 0.93307 2.98627 -1.18951 -1.16796 0.88524 2.99265 -1.84259 2.31125 0.22157 2.34397 0.21462 -1.87507 0.25364 -1.87571 2.31779 3.02585 0.96234 -1.15362 -1.22662 2.99306 0.87709 0.87646 -1.18706 2.98017 1.11515 -3.09362 -1.02339 2.35665 -1.81323 0.26484 0.24284 2.35614 -1.84897 -1.81504 0.29827 2.37634 -1.18193 0.87195 2.91480 2.95117 -1.27814 0.76471 0.95619 3.01007 -1.23026 0.89896 3.06784 -1.15695 -1.16243 1.00644 3.06483 3.05827 -1.05604 1.00235 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00001 -0.00001 0.00005 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00007 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00017 0.00016 0.00016 -0.00032 0.00000 -0.00005 0.00002 -0.00001 0.00006 0.00001 -0.00003 0.00003 -0.00000 0.00000 -0.00001 -0.00004 0.00002 -0.00003 -0.00001 0.00005 0.00003 -0.00001 -0.00002 0.00000 -0.00000 -0.00004 0.00005 0.00002 -0.00003 -0.00000 0.00002 -0.00000 0.00002 -0.00002 -0.00002 -0.00004 0.00007 -0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00003 -0.00004 0.00003 -0.00005 -0.00010 0.00003 0.00008 0.00002 -0.00001 0.00001 0.00012 -0.00016 -0.00003 0.00008 0.00001 0.00017 0.00018 0.00018 0.00012 0.00013 0.00012 0.00015 0.00016 0.00015 -0.00009 -0.00007 -0.00015 -0.00015 -0.00013 -0.00021 -0.00009 -0.00007 -0.00015 -0.00013 -0.00012 -0.00010 -0.00013 -0.00011 -0.00010 -0.00010 -0.00009 -0.00007 -0.00006 -0.00003 -0.00004 -0.00007 -0.00003 -0.00005 -0.00007 -0.00003 -0.00004 -0.00012 -0.00012 -0.00011 -0.00014 -0.00013 -0.00012 -0.00011 -0.00010 -0.00009 0.00020 0.00017 0.00019 0.00017 0.00013 0.00015 0.00013 0.00010 0.00012 -0.00014 -0.00012 -0.00020 -0.00015 -0.00013 -0.00021 -0.00010 -0.00007 -0.00016 -0.00016 -0.00013 -0.00015 0.00025 0.00030 0.00022 0.00030 0.00035 0.00027 0.00031 0.00036 0.00028 -0.00014 -0.00012 0.00001 -0.00018 -0.00015 -0.00002 -0.00019 -0.00017 -0.00004 0.00026 0.00007 0.00024 0.00023 0.00004 0.00021 0.00014 -0.00006 0.00012 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 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2.08158 2.07694 2.90884 2.07403 2.07285 2.82492 3.06753 2.29364 2.29572 4.28820 1.81767 1.95034 1.96987 1.92940 1.88419 1.85342 1.87106 1.89544 1.93467 1.90137 1.92286 1.87983 1.92846 1.89590 1.91222 1.93841 1.93182 1.91130 1.87446 1.88721 1.95984 1.86821 1.91117 1.88952 1.94550 1.88160 1.96881 1.90590 1.88008 1.89752 1.92802 1.92115 1.92693 1.89650 1.86368 1.93547 1.92027 1.96858 1.96289 1.92702 1.86695 1.87028 1.86236 1.89109 1.90613 1.95568 1.88631 1.85304 1.96822 1.86529 1.86366 1.93700 2.01754 1.88889 1.89173 1.89895 -1.79934 0.31290 2.38082 2.35631 -1.81465 0.25328 0.26091 2.37314 -1.84212 -1.18081 0.87003 3.06373 0.93784 2.98868 -1.10081 2.94867 -1.28367 0.91003 0.87732 -1.22280 2.99705 2.99204 0.89192 -1.17142 -1.16558 3.01749 0.95415 -1.16867 0.90491 3.05578 2.99255 -1.21706 0.93381 0.88797 2.96155 -1.17076 2.98580 -1.24419 0.86322 0.93300 2.98619 -1.18958 -1.16805 0.88514 2.99256 -1.84239 2.31138 0.22174 2.34415 0.21474 -1.87491 0.25379 -1.87562 2.31792 3.02574 0.96225 -1.15372 -1.22676 2.99294 0.87696 0.87636 -1.18713 2.98008 1.11447 -3.09426 -1.02407 2.35685 -1.81302 0.26500 0.24305 2.35637 -1.84880 -1.81481 0.29850 2.37652 -1.18198 0.87186 2.91475 2.95107 -1.27827 0.76462 0.95611 3.00995 -1.23034 0.89917 3.06798 -1.15680 -1.16223 1.00658 3.06499 3.05846 -1.05591 1.00250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000005 0.001153 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.478622e-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 1 1 1 1 2 2 2 2 3 3 8 8 8 8 11 11 13 13 13 16 16 16 19 20 20 20 23 3 4 5 19 3 11 12 13 6 7 9 10 11 19 23 24 14 15 16 17 18 19 20 21 22 26 25 1.5372 1.097 1.097 1.4963 1.5313 1.536 1.1012 1.5313 1.0974 1.1005 1.0969 1.097 1.5364 1.4923 1.4062 1.1062 1.1015 1.0991 1.5393 1.0975 1.0969 1.4949 1.6233 1.2137 1.2148 2.2693 0.9619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 3 3 3 11 11 12 1 1 1 2 2 6 9 9 9 10 10 11 2 2 2 8 8 23 2 2 2 14 14 15 13 13 13 17 17 18 1 1 1 8 8 16 19 19 19 21 21 22 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 23 4 5 19 5 19 19 11 12 13 12 13 13 2 6 7 6 7 7 10 11 19 11 19 19 8 23 24 23 24 24 14 15 16 15 16 16 17 18 19 18 19 19 8 16 20 16 20 20 21 22 26 22 26 26 25 111.7447 112.8653 110.5479 107.9541 106.1913 107.2081 108.5996 110.8483 108.9423 110.1699 107.7073 110.4927 108.6273 109.5628 111.0629 110.6836 109.5087 107.3997 108.1302 112.2899 107.0422 109.5003 108.2608 111.4697 107.8079 112.8026 109.2006 107.7187 108.7215 110.4695 110.0744 110.4037 108.6622 106.7815 110.8938 110.0233 112.7898 112.465 110.4103 106.9684 107.1576 106.7079 108.3524 109.2136 112.0523 108.0783 106.169 112.7708 106.8732 106.7799 110.9865 115.5994 108.2211 108.3852 108.8005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 4 4 4 5 5 5 19 19 19 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 3 3 3 11 11 11 12 12 12 9 9 9 10 10 10 19 19 19 9 9 9 10 10 10 11 11 11 2 8 24 2 2 2 14 14 14 15 15 15 13 13 13 17 17 17 18 18 18 1 1 1 8 8 8 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 3 3 3 3 3 3 3 3 3 19 19 19 19 19 19 19 19 19 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 23 23 23 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 6 7 2 6 7 2 6 7 8 16 20 8 16 20 8 16 20 1 6 7 1 6 7 1 6 7 8 23 24 8 23 24 8 23 24 14 15 16 14 15 16 14 15 16 2 23 24 2 23 24 2 23 24 1 16 20 1 16 20 1 16 20 25 25 25 17 18 19 17 18 19 17 18 19 1 8 20 1 8 20 1 8 20 21 22 26 21 22 26 21 22 -103.1062 17.9142 136.3994 134.9985 -103.9811 14.5041 14.9352 135.9556 -105.5592 -67.6466 49.8594 175.5497 53.7408 171.2468 -63.0628 168.952 -73.5421 52.1483 50.2775 -70.0506 171.7291 171.4392 51.1111 -67.1092 -66.7737 172.8982 54.6779 -66.9567 51.8467 175.0842 171.4654 -69.7312 53.5063 50.8822 169.6855 -67.077 171.0782 -71.2821 49.4636 53.461 171.1006 -68.1536 -66.9191 50.7206 171.4663 -105.5724 132.4248 12.6948 134.2994 12.2966 -107.4334 14.5326 -107.4703 132.7998 173.3687 55.1382 -66.0975 -70.28 171.4895 50.2538 50.2172 -68.0133 170.751 63.8935 -177.2512 -58.636 135.026 -103.8907 15.1744 13.9135 134.9968 -105.938 -103.9939 17.0894 136.1545 -67.7196 49.959 167.0057 169.0895 -73.232 43.8148 54.7858 172.4644 -70.4889 51.5069 175.7742 -66.2886 -66.6024 57.6649 175.6021 175.226 -60.5067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0249355003 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 0 251.79647 AuxInfo=1/0/N:3,13,1,16,8,2,11,20,26,19,23/E:(1,2)(3,4)/CRV:8.4,10.4/rA:26nCCCHHHHCHHCHCHHCHHN4B4HHOHHI/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s2;s2;s13;s13;s13;s16;s16;s1s8s16;s19;s20;s20;s11;s11;s23;s20;/rC:.5717,-.2385,1.4057;-1.129,.9309,.0042;-.6866,.6476,1.4429;.3551,-1.2703,1.7089;1.3818,.1305,2.0482;-1.4864,.137,1.9946;-.4861,1.5989,1.9587;.1459,-1.0254,-.8454;.5453,-.9966,-1.8669;.1072,-2.0736,-.5247;-1.2593,-.4045,-.7442;-2.0924,1.4649,-.0079;-.0504,1.7618,-.6968;-.2885,1.8631,-1.7676;-.0236,2.779,-.2806;1.3116,1.0673,-.5014;1.8811,.9825,-1.4352;1.9555,1.588,.2195;1.1276,-.3155,.0234;2.5342,-1.0943,.0324;2.3955,-2.1509,.5391;2.9123,-1.2363,-1.0763;-2.0867,-1.3235,-.0732;-1.6443,-.2114,-1.7634;-2.979,-.9662,-.0381;4.0192,.0802,1.1724; 0.000000 2.494783 0.000000 1.539443 1.531587 0.000000 1.097011 3.154935 2.198674 0.000000 1.097853 3.335043 2.216310 1.769621 0.000000 2.173309 2.172452 1.097544 2.335155 2.868620 0.000000 2.191112 2.163283 1.100625 3.000415 2.377639 1.771720 0.000000 2.422345 2.484797 2.954347 2.574502 3.352067 3.475763 3.892246 0.000000 3.359291 3.165352 3.895561 3.591216 4.159063 4.508137 4.736645 1.097114 0.000000 2.703632 3.291672 3.450569 2.386511 3.619739 3.711180 4.472921 1.096941 1.775773 0.000000 2.828746 1.536282 2.493559 3.061570 3.880563 2.800945 3.452096 1.539649 2.206311 2.168345 0.000000 3.463663 1.101557 2.179180 4.051991 4.251789 2.477984 2.542746 3.451528 4.058626 4.198413 2.175016 0.000000 2.967942 1.531379 2.494889 3.891700 3.499621 3.456200 2.695961 2.798020 3.054972 3.842540 2.481197 2.175385 0.000000 3.902039 2.171300 3.455839 4.724163 4.511263 4.309037 3.740859 3.063029 2.980435 4.147183 2.670510 2.551287 1.101556 0.000000 3.507560 2.172193 2.820046 4.527457 3.796380 3.780982 2.573089 3.849787 4.134646 4.860525 3.446192 2.465949 1.099389 1.766420 0.000000 2.426869 2.496182 2.819482 3.356307 2.717178 3.863170 3.093018 2.420017 2.590668 3.364052 2.972346 3.462503 1.541330 2.190137 2.182072 0.000000 3.357921 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3.251314 2.289592 1.180000 1.926932 0.000000 3.229710 2.450584 2.853705 3.023350 4.317930 2.601718 3.902683 2.381151 3.201808 2.362149 1.406901 2.789179 3.748902 4.032209 4.596691 4.177071 4.787023 4.990146 3.370009 4.627761 4.598893 5.099373 0.000000 3.867109 2.166716 3.454733 4.144361 4.878789 3.777387 4.298004 2.170362 2.328515 2.840879 1.106538 2.468294 2.751628 2.478222 3.710482 3.459101 3.736506 4.486455 3.299587 4.633003 5.038252 4.720740 2.071102 0.000000 3.901468 2.650145 3.170588 3.776315 4.957007 2.752618 4.096562 3.228089 3.970648 3.314799 1.942002 2.587929 4.056157 4.270212 4.776982 4.770686 5.419358 5.562332 4.158297 5.515139 5.533760 5.988165 0.961835 2.308194 0.000000 3.470030 5.347168 4.747594 3.941700 2.779458 5.566848 4.818971 4.505078 4.739661 4.777276 5.636536 6.376654 4.783694 5.511650 5.073362 3.332728 3.490737 2.727734 3.136552 2.210000 2.831083 2.831083 6.387733 6.385884 7.178772 0.000000 C7H15BINO 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 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-2425.3189 -569.9229 -433.2146 21.3904 -30.9805 15.1519 -6.2446 11.2413 -12.1224 -588.2840 -522.6834 -169.2887 3.2348 7.8523 14.4152 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 0 251.79647 AuxInfo=1/0/N:3,13,1,16,8,2,11,20,26,19,23/E:(1,2)(3,4)/CRV:8.4,10.4/rA:26nCCCHHHHCHHCHCHHCHHN4B4HHOHHI/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s2;s2;s13;s13;s13;s16;s16;s1s8s16;s19;s20;s20;s11;s11;s23;s20;/rC:.5493,-.2267,1.4181;-1.1377,.9293,-.0065;-.6915,.6806,1.4371;.3007,-1.2608,1.6867;1.3399,.1181,2.096;-1.4913,.1972,2.0123;-.4708,1.6423,1.9245;.1801,-.9986,-.8491;.574,-.9227,-1.87;.1712,-2.0579,-.5644;-1.2392,-.423,-.7278;-2.109,1.4475,-.0327;-.0678,1.7594,-.7215;-.2898,1.815,-1.799;-.0679,2.7916,-.3439;1.3056,1.1088,-.4767;1.9131,1.0425,-1.3884;1.9012,1.6536,.266;1.138,-.2825,.0436;2.5171,-1.1379,.0056;2.2845,-2.2052,.5347;2.8636,-1.1932,-1.1575;-2.0215,-1.3575,-.0263;-1.6457,-.2636,-1.7441;-2.9253,-1.0318,.021;4.1505,-.0996,1.1904; 0.000000 2.492316 0.000000 1.537165 1.531346 0.000000 1.097033 3.119738 2.194499 0.000000 1.097031 3.349176 2.208358 1.774518 0.000000 2.167187 2.176303 1.097358 2.333072 2.833544 0.000000 2.188570 2.163707 1.100479 3.013280 2.372976 1.771296 0.000000 2.423255 2.482627 2.967478 2.552146 3.356408 3.522878 3.884616 0.000000 3.361068 3.135753 3.887065 3.583181 4.171233 4.537815 4.697761 1.096916 0.000000 2.725234 3.308838 3.499995 2.391584 3.630262 3.806429 4.505369 1.096982 1.776365 0.000000 2.800398 1.536047 2.490975 2.983834 3.862455 2.820663 3.448261 1.536396 2.200496 2.165431 0.000000 3.460317 1.101154 2.181242 4.012212 4.265345 2.475149 2.559697 3.448139 4.023964 4.215457 2.176788 0.000000 2.983818 1.531343 2.492487 3.880371 3.551592 3.455468 2.679016 2.772073 2.987505 3.828085 2.476958 2.176745 0.000000 3.901512 2.171711 3.452611 4.686066 4.550391 4.311170 3.731829 3.006513 2.871633 4.090973 2.656549 2.562094 1.101524 0.000000 3.548994 2.174050 2.831486 4.547692 3.883611 3.782662 2.574622 3.831735 4.066635 4.860449 3.442850 2.463686 1.099068 1.766463 0.000000 2.438402 2.494596 2.799010 3.362346 2.757115 3.853402 3.034123 2.417884 2.569706 3.364893 2.980833 3.459942 1.539302 2.189113 2.176225 0.000000 3.368555 3.351124 3.859838 4.166708 3.650217 4.885593 4.125240 2.731332 2.426396 3.650470 3.538550 4.263721 2.209709 2.370261 2.841588 1.097525 0.000000 2.586581 3.135840 3.006670 3.615800 2.453952 4.084057 2.894267 3.352515 3.600182 4.178260 3.893829 4.026525 2.205230 3.015009 2.354562 1.096903 1.763646 0.000000 1.496320 2.578750 2.493284 2.087562 2.100882 3.319489 3.135407 1.492323 2.095175 2.110998 2.503180 3.679897 2.491787 3.135789 3.324857 1.494862 2.099324 2.092994 0.000000 2.588075 4.199006 3.956197 2.784568 2.708048 4.677288 4.509926 2.492276 2.709202 2.583508 3.893479 5.299703 3.950368 4.455890 4.716545 2.597742 2.657511 2.870561 1.623329 0.000000 2.775907 4.672165 4.242394 2.480724 2.954217 4.712833 4.932086 2.792660 3.217596 2.386521 4.145644 5.741601 4.778002 5.313604 5.592240 3.600484 3.792584 3.887083 2.291736 1.213715 0.000000 3.594978 4.673377 4.783465 3.829135 3.824450 5.562880 5.353171 2.708141 2.413092 2.889339 4.196538 5.741519 4.183472 4.405067 5.013412 2.861813 2.440337 3.325205 2.291200 1.214809 2.054995 0.000000 3.158161 2.451740 2.839787 2.887279 4.240339 2.617976 3.899853 2.377587 3.213254 2.363954 1.406186 2.806332 3.743725 4.025618 4.597019 4.165911 4.805887 4.953727 3.338077 4.544050 4.424307 5.017042 0.000000 3.849561 2.168086 3.452908 4.068636 4.879163 3.787691 4.297846 2.162185 2.318956 2.812962 1.106151 2.464039 2.761932 2.482307 3.712755 3.492816 3.807593 4.505159 3.308374 4.599488 4.940564 4.641366 2.070952 0.000000 3.830518 2.653745 3.150833 3.637878 4.880547 2.744399 4.098607 3.225201 3.979105 3.314256 1.942766 2.610767 4.062976 4.285143 4.787141 4.767634 5.449746 5.528681 4.131868 5.443503 5.364910 5.909857 0.961866 2.311579 0.000000 3.610612 5.518694 4.910581 4.051589 2.960896 5.709049 4.992886 4.553145 4.778548 4.769560 5.729991 6.562780 4.990506 5.684881 5.339240 3.511828 3.600031 2.997967 3.228565 2.269301 2.888820 2.892141 6.415274 6.498773 7.232084 0.000000 C7H15BINO 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 0 251.79647 AuxInfo=1/0/N:3,13,1,16,8,2,11,20,26,19,23/E:(1,2)(3,4)/CRV:8.4,10.4/rA:26nCCCHHHHCHHCHCHHCHHN4B4HHOHHI/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s2;s2;s13;s13;s13;s16;s16;s1s8s16;s19;s20;s20;s11;s11;s23;s20;/rC:-.8813,-.2208,1.1769;-2.8873,.9011,.2132;-2.101,.6556,1.5041;-1.0345,-1.2622,1.4859;.0414,.1395,1.6485;-2.7277,.1496,2.2494;-1.7911,1.6197,1.9348;-1.7682,-.9892,-.9432;-1.6336,-.8982,-2.0281;-1.6844,-2.05,-.6767;-3.1291,-.4493,-.4776;-3.8477,1.3954,.4273;-2.0401,1.7611,-.7289;-2.5162,1.817,-1.7206;-1.9724,2.7909,-.3509;-.6339,1.143,-.8292;-.2625,1.0966,-1.8609;.1106,1.6983,-.2456;-.6399,-.2548,-.2994;.7084,-1.0759,-.6778;.6341,-2.1513,-.1201;.7657,-1.1163,-1.8905;-3.6982,-1.4065,.3811;-3.7719,-.2944,-1.3643;-4.5711,-1.1034,.6482;2.5552,-.0042,.0907; 1.8392467 0.3158447 0.3065675 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 26 MxSgA2= 26. 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 26 MxSgA2= 26. 1 -3.13742785e+00 1.10118552e+00 -1.67419283e-02 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 6 6 6 1 1 1 1 6 1 1 6 1 6 1 1 6 1 1 7 5 1 1 8 1 1 53 -0.003664398 -0.000222001 0.003087687 -0.000117706 0.000330817 0.000085653 0.000507893 0.000086665 -0.000454904 -0.000381167 -0.000224232 -0.000275432 -0.002571100 0.000454657 0.000555602 0.000293249 -0.000142497 -0.000038532 0.000236075 -0.000211658 -0.000078232 0.003647484 -0.002183475 -0.000455138 -0.000145127 0.000077159 -0.000250197 -0.000267231 -0.000392977 -0.000036532 0.000955770 0.000342833 0.001508987 0.000037009 -0.000153022 -0.000088550 0.000205501 -0.001110193 -0.000223969 -0.000012270 -0.000002456 0.000039641 0.000300991 -0.000264310 0.000058723 -0.004591162 0.004947761 -0.002291673 0.000242341 0.000262522 -0.000431797 -0.002455657 0.000965387 -0.001998263 -0.001570595 0.004473437 0.001914098 -0.005117637 -0.000693138 -0.001501257 -0.005672657 -0.012844263 0.011489331 0.003476978 0.003661999 -0.017924091 0.000910228 0.000046537 -0.000438999 0.000619154 -0.000287613 0.000090001 -0.000046395 -0.000010982 0.000009154 0.015180432 0.003093044 0.007648688 0.017924091 0.003835973 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -727.997262268925 -727.997263639108 -0.000001370183 -727.997263714951 -0.000000075844 -727.997263718242 -0.000000003290 -727.997263719295 -0.000000001053 -727.997263719355 -0.000000000060 -727.997263719368 -0.000000000013 -727.997263719 7 5.388924043663e+02 -3.311712752122e+03 1.203128396909e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572729502 LenY= 1572665052 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. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT2322.800S 2024-12-10T12:15:45.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C H H H H C H H C H C H H C H H N B H H O H H I 0.085465 -0.224231 0.074951 0.066195 0.070916 0.038952 0.041775 0.139508 0.060979 0.080025 0.121799 0.034138 0.032596 0.037984 0.048517 0.082547 0.075170 0.071380 -0.373604 -0.112652 -0.034278 -0.037087 -0.298475 0.026486 0.182687 -0.291742 -0.00000 -19.28351 -14.53681 -10.37832 -10.35661 -10.35506 -10.35010 -10.33356 -10.32933 -10.32254 -6.89774 -6.85048 -4.91580 -4.90764 -4.90672 -1.95019 -1.94785 -1.94700 -1.94003 -1.94001 -1.14833 -1.09599 -0.93360 -0.88300 -0.87812 -0.75539 -0.75416 -0.75073 -0.73431 -0.66320 -0.65425 -0.62831 -0.62179 -0.57959 -0.55853 -0.54160 -0.52882 -0.52184 -0.51453 -0.50430 -0.50069 -0.47221 -0.46796 -0.45182 -0.43515 -0.42507 -0.40310 -0.39356 -0.38020 -0.34504 -0.29411 -0.28485 0.09112 0.12263 0.12809 0.13308 0.14218 0.15475 0.16314 0.17509 0.18064 0.19614 0.20373 0.21157 0.21352 0.21830 0.22009 0.22566 0.24207 0.25197 0.26486 0.27051 0.28202 0.29154 0.30990 0.31611 0.34519 0.35689 0.36673 0.40467 0.41903 0.42491 0.46581 0.48007 0.49035 0.49717 0.51587 0.52555 0.53400 0.54282 0.56294 0.56630 0.58037 0.58238 0.59118 0.60083 0.62101 0.63055 0.63597 0.64689 0.65852 0.67720 0.68676 0.69703 0.70504 0.70812 0.71330 0.71576 0.73226 0.73762 0.74041 0.74370 0.75335 0.75413 0.75637 0.76713 0.77461 0.78988 0.79648 0.80775 0.82635 0.83661 0.83882 0.86284 0.88837 0.90283 0.92386 0.97167 1.00523 1.04608 1.06197 1.08456 1.09689 1.12089 1.15381 1.16228 1.16992 1.19451 1.26503 1.28080 1.31390 1.35203 1.35403 1.38382 1.39998 1.44252 1.44663 1.47783 1.49123 1.52690 1.55016 1.55556 1.59464 1.62696 1.63060 1.65825 1.66964 1.72144 1.74153 1.75429 1.76132 1.76885 1.77828 1.81641 1.82969 1.83835 1.84042 1.85921 1.87333 1.87897 1.90185 1.91143 1.91539 1.93672 1.94006 1.94633 1.95574 1.97229 1.98177 1.99992 2.01544 2.02036 2.02593 2.06629 2.07842 2.09522 2.10791 2.10858 2.13109 2.13893 2.16078 2.18502 2.19541 2.19668 2.22249 2.23947 2.27469 2.28356 2.31244 2.33490 2.39698 2.42580 2.43557 2.45640 2.48652 2.49317 2.53110 2.58117 2.60653 2.61199 2.62694 2.66760 2.68227 2.69094 2.70427 2.72449 2.80058 2.81464 2.84872 2.85987 2.89020 2.95400 2.96509 2.96853 2.99680 3.00316 3.05476 3.07493 3.07752 3.09907 3.11504 3.16843 3.18275 3.21205 3.23604 3.24934 3.47572 3.83813 18.89670 18.94714 19.15168 56.72845 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C H H H H C H H C H C H H C H H N B H H O H H I 0.093728 -0.225151 0.066839 0.066379 0.071344 0.040548 0.041839 0.132794 0.061833 0.085073 0.123324 0.035091 0.025602 0.039677 0.049816 0.094129 0.076307 0.066770 -0.379879 -0.087915 -0.041763 -0.046686 -0.297546 0.026802 0.182680 -0.301637 -0.00000 -3.31142647e+00 1.08597033e+00 5.48655459e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.4168 2.7603 0.1395 8.8590 -85.4245 -92.2142 -87.6764 -1.2940 1.0885 -0.6729 3.0139 -3.7758 0.7620 -1.2940 1.0885 -0.6729 0.5409 13.7211 9.8587 34.0182 8.9579 10.5985 21.2188 2.0630 3.9553 -0.6629 -2527.7100 -574.4777 -439.5522 47.6341 -31.7141 10.4952 -6.8874 12.9331 -13.7600 -604.1080 -540.6306 -170.2369 -2.5363 6.3304 15.3297 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -727.9972637 7.89E-9 7.228E-6 1.7228855,-2.772553,1.0496675,-0.918574,1.0937556,-0.723354 C01 [X(C7H15B1I1N1O1)] -3.1996434 1.1607494 -0.7502198 -0.000021730 -0.000008220 0.000014142 -0.000000991 0.000005697 0.000000214 0.000005650 0.000006231 -0.000007423 0.000001703 -0.000001842 0.000001911 0.000006868 0.000000578 -0.000005061 0.000001571 -0.000000050 0.000001331 0.000002178 -0.000001416 0.000002748 0.000004706 0.000008685 0.000009199 0.000004362 0.000001134 0.000001186 0.000000730 -0.000000497 -0.000002854 0.000002845 -0.000003018 0.000011734 0.000001254 0.000003386 0.000001908 0.000001821 -0.000002041 0.000003449 -0.000000189 0.000001832 0.000001393 -0.000000233 0.000001402 0.000001259 -0.000005006 0.000007141 -0.000010904 0.000002643 0.000001714 -0.000000038 0.000002203 -0.000003922 0.000002496 0.000021000 -0.000008876 -0.000008623 0.000000045 0.000005331 0.000008280 -0.000005320 -0.000005604 -0.000003480 0.000001088 0.000000229 -0.000007826 -0.000008515 -0.000011065 -0.000025240 0.000002315 -0.000004401 -0.000002140 -0.000001507 0.000008380 0.000016525 -0.000019488 -0.000000787 -0.000004188 251.79647 AuxInfo=1/0/N:3,13,1,16,8,2,11,20,26,19,23/E:(1,2)(3,4)/CRV:8.4,10.4/rA:26nCCCHHHHCHHCHCHHCHHN4B4HHOHHI/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s2;s2;s13;s13;s13;s16;s16;s1s8s16;s19;s20;s20;s11;s11;s23;s20;/rC:.5493,-.2267,1.4181;-1.1377,.9293,-.0065;-.6915,.6806,1.4371;.3007,-1.2608,1.6867;1.3399,.1181,2.096;-1.4913,.1972,2.0123;-.4708,1.6423,1.9245;.1801,-.9986,-.8491;.574,-.9227,-1.87;.1712,-2.0579,-.5644;-1.2392,-.423,-.7278;-2.109,1.4475,-.0327;-.0678,1.7594,-.7215;-.2898,1.815,-1.799;-.0679,2.7916,-.3439;1.3056,1.1088,-.4767;1.9131,1.0425,-1.3884;1.9012,1.6536,.266;1.138,-.2825,.0436;2.5171,-1.1379,.0056;2.2845,-2.2052,.5347;2.8636,-1.1932,-1.1575;-2.0215,-1.3575,-.0263;-1.6457,-.2636,-1.7441;-2.9253,-1.0318,.021;4.1505,-.0996,1.1904; Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 72 C1[X(C7H15BINO)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/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 0 251.79647 AuxInfo=1/0/N:3,13,1,16,8,2,11,20,26,19,23/E:(1,2)(3,4)/CRV:8.4,10.4/rA:26nCCCHHHHCHHCHCHHCHHN4B4HHOHHI/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s2;s2;s13;s13;s13;s16;s16;s1s8s16;s19;s20;s20;s11;s11;s23;s20;/rC:.5493,-.2267,1.4181;-1.1377,.9293,-.0065;-.6915,.6806,1.4371;.3007,-1.2608,1.6867;1.3399,.1181,2.096;-1.4913,.1972,2.0123;-.4708,1.6423,1.9245;.1801,-.9986,-.8491;.574,-.9227,-1.87;.1712,-2.0579,-.5644;-1.2392,-.423,-.7278;-2.109,1.4475,-.0327;-.0678,1.7594,-.7215;-.2898,1.815,-1.799;-.0679,2.7916,-.3439;1.3056,1.1088,-.4767;1.9131,1.0425,-1.3884;1.9012,1.6536,.266;1.138,-.2825,.0436;2.5171,-1.1379,.0056;2.2845,-2.2052,.5347;2.8636,-1.1932,-1.1575;-2.0215,-1.3575,-.0263;-1.6457,-.2636,-1.7441;-2.9253,-1.0318,.021;4.1505,-.0996,1.1904; 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 12 12 12 1 1 1 1 12 1 1 12 1 12 1 1 12 1 1 14 11 1 1 16 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 126.9004000 0 0 0 1 1 1 1 0 1 1 0 1 0 1 1 0 1 1 2 3 1 1 0 1 1 5 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "97I_opt.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 1 1 1 1 2 2 2 2 3 3 8 8 8 8 11 11 13 13 13 16 16 16 19 20 20 20 23 3 4 5 19 3 11 12 13 6 7 9 10 11 19 23 24 14 15 16 17 18 19 20 21 22 26 25 1.5372 1.097 1.097 1.4963 1.5313 1.536 1.1012 1.5313 1.0974 1.1005 1.0969 1.097 1.5364 1.4923 1.4062 1.1062 1.1015 1.0991 1.5393 1.0975 1.0969 1.4949 1.6233 1.2137 1.2148 2.2693 0.9619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 3 3 3 11 11 12 1 1 1 2 2 6 9 9 9 10 10 11 2 2 2 8 8 23 2 2 2 14 14 15 13 13 13 17 17 18 1 1 1 8 8 16 19 19 19 21 21 22 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 23 4 5 19 5 19 19 11 12 13 12 13 13 2 6 7 6 7 7 10 11 19 11 19 19 8 23 24 23 24 24 14 15 16 15 16 16 17 18 19 18 19 19 8 16 20 16 20 20 21 22 26 22 26 26 25 111.7447 112.8653 110.5479 107.9541 106.1913 107.2081 108.5996 110.8483 108.9423 110.1699 107.7073 110.4927 108.6273 109.5628 111.0629 110.6836 109.5087 107.3997 108.1302 112.2899 107.0422 109.5003 108.2608 111.4697 107.8079 112.8026 109.2006 107.7187 108.7215 110.4695 110.0744 110.4037 108.6622 106.7815 110.8938 110.0233 112.7898 112.465 110.4103 106.9684 107.1576 106.7079 108.3524 109.2136 112.0523 108.0783 106.169 112.7708 106.8732 106.7799 110.9865 115.5994 108.2211 108.3852 108.8005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4 4 4 5 5 5 19 19 19 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 3 3 3 11 11 11 12 12 12 9 9 9 10 10 10 19 19 19 9 9 9 10 10 10 11 11 11 2 8 24 2 2 2 14 14 14 15 15 15 13 13 13 17 17 17 18 18 18 1 1 1 8 8 8 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 3 3 3 3 3 3 3 3 3 19 19 19 19 19 19 19 19 19 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 23 23 23 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 6 7 2 6 7 2 6 7 8 16 20 8 16 20 8 16 20 1 6 7 1 6 7 1 6 7 8 23 24 8 23 24 8 23 24 14 15 16 14 15 16 14 15 16 2 23 24 2 23 24 2 23 24 1 16 20 1 16 20 1 16 20 25 25 25 17 18 19 17 18 19 17 18 19 1 8 20 1 8 20 1 8 20 21 22 26 21 22 26 21 22 26 -103.1062 17.9142 136.3994 134.9985 -103.9811 14.5041 14.9352 135.9556 -105.5592 -67.6466 49.8594 175.5497 53.7408 171.2468 -63.0628 168.952 -73.5421 52.1483 50.2775 -70.0506 171.7291 171.4392 51.1111 -67.1092 -66.7737 172.8982 54.6779 -66.9567 51.8467 175.0842 171.4654 -69.7312 53.5063 50.8822 169.6855 -67.077 171.0782 -71.2821 49.4636 53.461 171.1006 -68.1536 -66.9191 50.7206 171.4663 -105.5724 132.4248 12.6948 134.2994 12.2966 -107.4334 14.5326 -107.4703 132.7998 173.3687 55.1382 -66.0975 -70.28 171.4895 50.2538 50.2172 -68.0133 170.751 63.8935 -177.2512 -58.636 135.026 -103.8907 15.1744 13.9135 134.9968 -105.938 -103.9939 17.0894 136.1545 -67.7196 49.959 167.0057 169.0895 -73.232 43.8148 54.7858 172.4644 -70.4889 51.5069 175.7742 -66.2886 -66.6024 57.6649 175.6021 175.226 -60.5067 57.4305 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00131 0.00376 0.00433 0.00530 0.00657 0.01882 0.02011 0.02290 0.02847 0.03049 0.03520 0.03851 0.03900 0.03935 0.04080 0.04148 0.04204 0.04460 0.04648 0.04746 0.04790 0.05380 0.05733 0.06152 0.06633 0.06693 0.07092 0.07134 0.07222 0.07539 0.08109 0.08178 0.08721 0.08923 0.09156 0.09546 0.09870 0.10552 0.11031 0.12160 0.13403 0.13903 0.16987 0.18975 0.20671 0.21416 0.23100 0.23289 0.23564 0.23825 0.24845 0.25303 0.26383 0.27874 0.28348 0.28680 0.29578 0.32030 0.32645 0.33788 0.33892 0.34081 0.34502 0.34882 0.34957 0.35066 0.35119 0.35198 0.35272 0.35291 0.40785 0.55063 Angle between quadratic step and forces= 69.82 degrees. 1 2 0.00037721 0.00000045 0.00000045 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.90482 2.07309 2.07309 2.82763 2.89382 2.90271 2.08088 2.89382 2.07371 2.07960 2.07287 2.07300 2.90337 2.82008 2.65731 2.09032 2.08158 2.07694 2.90886 2.07402 2.07285 2.82488 3.06765 2.29359 2.29566 4.28836 1.81766 1.95031 1.96987 1.92942 1.88415 1.85339 1.87113 1.89542 1.93467 1.90140 1.92283 1.87985 1.92846 1.89590 1.91223 1.93841 1.93179 1.91129 1.87448 1.88723 1.95983 1.86824 1.91114 1.88951 1.94551 1.88160 1.96878 1.90591 1.88005 1.89755 1.92806 1.92116 1.92691 1.89651 1.86369 1.93546 1.92027 1.96855 1.96289 1.92702 1.86695 1.87025 1.86240 1.89111 1.90614 1.95568 1.88632 1.85300 1.96822 1.86529 1.86366 1.93708 2.01759 1.88882 1.89168 1.89893 -1.79954 0.31266 2.38062 2.35617 -1.81481 0.25314 0.26067 2.37287 -1.84236 -1.18066 0.87021 3.06392 0.93795 2.98882 -1.10065 2.94877 -1.28355 0.91016 0.87751 -1.22261 2.99724 2.99218 0.89206 -1.17128 -1.16542 3.01764 0.95431 -1.16861 0.90490 3.05580 2.99264 -1.21704 0.93386 0.88806 2.96157 -1.17071 2.98588 -1.24411 0.86330 0.93307 2.98627 -1.18951 -1.16796 0.88524 2.99265 -1.84259 2.31125 0.22157 2.34397 0.21462 -1.87507 0.25364 -1.87571 2.31779 3.02585 0.96234 -1.15362 -1.22662 2.99306 0.87709 0.87646 -1.18706 2.98017 1.11515 -3.09362 -1.02339 2.35665 -1.81323 0.26484 0.24284 2.35614 -1.84897 -1.81504 0.29827 2.37634 -1.18193 0.87195 2.91480 2.95117 -1.27814 0.76471 0.95619 3.01007 -1.23026 0.89896 3.06784 -1.15695 -1.16243 1.00644 3.06483 3.05827 -1.05604 1.00235 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 -0.00000 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00004 -0.00000 0.00000 0.00006 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00008 0.00002 0.00003 -0.00011 0.00002 0.00005 -0.00001 -0.00003 0.00003 0.00002 -0.00007 0.00003 0.00002 -0.00005 0.00004 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00009 0.00001 -0.00006 -0.00002 0.00001 -0.00003 0.00003 0.00002 -0.00000 -0.00001 0.00007 0.00000 0.00001 -0.00004 -0.00004 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00001 -0.00003 0.00004 -0.00000 0.00000 0.00001 -0.00014 -0.00003 0.00010 0.00005 0.00001 0.00022 0.00031 0.00022 0.00014 0.00024 0.00014 0.00025 0.00035 0.00025 -0.00015 -0.00019 -0.00019 -0.00009 -0.00014 -0.00013 -0.00008 -0.00012 -0.00012 -0.00020 -0.00023 -0.00021 -0.00012 -0.00015 -0.00014 -0.00018 -0.00020 -0.00019 -0.00003 0.00002 0.00002 -0.00009 -0.00005 -0.00005 -0.00008 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00006 -0.00007 -0.00007 0.00018 0.00010 0.00016 0.00018 0.00010 0.00016 0.00014 0.00006 0.00012 -0.00011 -0.00008 -0.00008 -0.00014 -0.00012 -0.00012 -0.00010 -0.00007 -0.00007 -0.00273 -0.00269 -0.00275 0.00014 0.00015 0.00011 0.00014 0.00015 0.00011 0.00013 0.00014 0.00010 -0.00002 -0.00006 -0.00004 -0.00005 -0.00009 -0.00007 -0.00003 -0.00007 -0.00005 0.00030 0.00027 0.00025 0.00029 0.00026 0.00025 0.00031 0.00028 0.00027 -0.00004 -0.00000 0.00000 0.00006 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00008 0.00002 0.00003 -0.00011 0.00002 0.00005 -0.00001 -0.00003 0.00003 0.00002 -0.00007 0.00003 0.00002 -0.00005 0.00004 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00009 0.00001 -0.00006 -0.00002 0.00001 -0.00003 0.00003 0.00002 -0.00000 -0.00001 0.00007 0.00000 0.00001 -0.00004 -0.00004 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00001 -0.00003 0.00004 -0.00000 0.00000 0.00001 -0.00014 -0.00003 0.00010 0.00005 0.00001 0.00022 0.00031 0.00022 0.00014 0.00024 0.00014 0.00025 0.00035 0.00025 -0.00015 -0.00019 -0.00019 -0.00009 -0.00014 -0.00013 -0.00008 -0.00012 -0.00012 -0.00020 -0.00023 -0.00021 -0.00012 -0.00015 -0.00014 -0.00018 -0.00020 -0.00019 -0.00003 0.00002 0.00002 -0.00009 -0.00005 -0.00005 -0.00008 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00006 -0.00007 -0.00007 0.00018 0.00010 0.00016 0.00018 0.00010 0.00016 0.00014 0.00006 0.00012 -0.00011 -0.00008 -0.00008 -0.00014 -0.00012 -0.00012 -0.00010 -0.00007 -0.00007 -0.00273 -0.00269 -0.00275 0.00014 0.00015 0.00011 0.00014 0.00015 0.00011 0.00013 0.00014 0.00010 -0.00002 -0.00006 -0.00004 -0.00005 -0.00009 -0.00007 -0.00003 -0.00007 -0.00005 0.00030 0.00027 0.00025 0.00029 0.00026 0.00025 0.00031 0.00028 0.00027 2.90478 2.07309 2.07309 2.82770 2.89383 2.90273 2.08089 2.89381 2.07371 2.07961 2.07287 2.07300 2.90337 2.82005 2.65729 2.09034 2.08158 2.07694 2.90884 2.07402 2.07285 2.82492 3.06757 2.29361 2.29569 4.28825 1.81768 1.95036 1.96987 1.92940 1.88419 1.85340 1.87107 1.89545 1.93469 1.90135 1.92286 1.87983 1.92844 1.89590 1.91221 1.93840 1.93188 1.91130 1.87442 1.88720 1.95984 1.86821 1.91117 1.88953 1.94551 1.88160 1.96884 1.90591 1.88006 1.89751 1.92802 1.92116 1.92690 1.89650 1.86368 1.93548 1.92028 1.96857 1.96290 1.92703 1.86694 1.87026 1.86236 1.89109 1.90614 1.95569 1.88629 1.85303 1.96822 1.86529 1.86367 1.93694 2.01756 1.88891 1.89173 1.89894 -1.79932 0.31297 2.38083 2.35631 -1.81457 0.25329 0.26092 2.37322 -1.84211 -1.18080 0.87002 3.06374 0.93786 2.98869 -1.10078 2.94869 -1.28368 0.91004 0.87731 -1.22284 2.99703 2.99205 0.89191 -1.17141 -1.16560 3.01744 0.95412 -1.16864 0.90491 3.05581 2.99254 -1.21709 0.93382 0.88798 2.96154 -1.17074 2.98584 -1.24416 0.86325 0.93303 2.98622 -1.18956 -1.16802 0.88517 2.99258 -1.84241 2.31134 0.22172 2.34415 0.21472 -1.87490 0.25378 -1.87565 2.31791 3.02575 0.96226 -1.15370 -1.22676 2.99294 0.87698 0.87636 -1.18713 2.98009 1.11243 -3.09631 -1.02614 2.35678 -1.81308 0.26496 0.24298 2.35629 -1.84885 -1.81491 0.29841 2.37645 -1.18195 0.87189 2.91476 2.95111 -1.27823 0.76464 0.95616 3.01000 -1.23031 0.89926 3.06811 -1.15670 -1.16214 1.00670 3.06508 3.05858 -1.05576 1.00262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000005 0.003654 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.418868e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 253 A 241 A 241 422 253 51 51 841.7198819848 26 26 26 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 -0.0251948575 0.000000 2.492316 0.000000 1.537165 1.531346 0.000000 1.097033 3.119738 2.194499 0.000000 1.097031 3.349176 2.208358 1.774518 0.000000 2.167187 2.176303 1.097358 2.333072 2.833544 0.000000 2.188570 2.163707 1.100479 3.013280 2.372976 1.771296 0.000000 2.423255 2.482627 2.967478 2.552146 3.356408 3.522878 3.884616 0.000000 3.361068 3.135753 3.887065 3.583181 4.171233 4.537815 4.697761 1.096916 0.000000 2.725234 3.308838 3.499995 2.391584 3.630262 3.806429 4.505369 1.096982 1.776365 0.000000 2.800398 1.536047 2.490975 2.983834 3.862455 2.820663 3.448261 1.536396 2.200496 2.165431 0.000000 3.460317 1.101154 2.181242 4.012212 4.265345 2.475149 2.559697 3.448139 4.023964 4.215457 2.176788 0.000000 2.983818 1.531343 2.492487 3.880371 3.551592 3.455468 2.679016 2.772073 2.987505 3.828085 2.476958 2.176745 0.000000 3.901512 2.171711 3.452611 4.686066 4.550391 4.311170 3.731829 3.006513 2.871633 4.090973 2.656549 2.562094 1.101524 0.000000 3.548994 2.174050 2.831486 4.547692 3.883611 3.782662 2.574622 3.831735 4.066635 4.860449 3.442850 2.463686 1.099068 1.766463 0.000000 2.438402 2.494596 2.799010 3.362346 2.757115 3.853402 3.034123 2.417884 2.569706 3.364893 2.980833 3.459942 1.539302 2.189113 2.176225 0.000000 3.368555 3.351124 3.859838 4.166708 3.650217 4.885593 4.125240 2.731332 2.426396 3.650470 3.538550 4.263721 2.209709 2.370261 2.841588 1.097525 0.000000 2.586581 3.135840 3.006670 3.615800 2.453952 4.084057 2.894267 3.352515 3.600182 4.178260 3.893829 4.026525 2.205230 3.015009 2.354562 1.096903 1.763646 0.000000 1.496320 2.578750 2.493284 2.087562 2.100882 3.319489 3.135407 1.492323 2.095175 2.110998 2.503180 3.679897 2.491787 3.135789 3.324857 1.494862 2.099324 2.092994 0.000000 2.588075 4.199006 3.956197 2.784568 2.708048 4.677288 4.509926 2.492276 2.709202 2.583508 3.893479 5.299703 3.950368 4.455890 4.716545 2.597742 2.657511 2.870561 1.623329 0.000000 2.775907 4.672165 4.242394 2.480724 2.954217 4.712833 4.932086 2.792660 3.217596 2.386521 4.145644 5.741601 4.778002 5.313604 5.592240 3.600484 3.792584 3.887083 2.291736 1.213715 0.000000 3.594978 4.673377 4.783465 3.829135 3.824450 5.562880 5.353171 2.708141 2.413092 2.889339 4.196538 5.741519 4.183472 4.405067 5.013412 2.861813 2.440337 3.325205 2.291200 1.214809 2.054995 0.000000 3.158161 2.451740 2.839787 2.887279 4.240339 2.617976 3.899853 2.377587 3.213254 2.363954 1.406186 2.806332 3.743725 4.025618 4.597019 4.165911 4.805887 4.953727 3.338077 4.544050 4.424307 5.017042 0.000000 3.849561 2.168086 3.452908 4.068636 4.879163 3.787691 4.297846 2.162185 2.318956 2.812962 1.106151 2.464039 2.761932 2.482307 3.712755 3.492816 3.807593 4.505159 3.308374 4.599488 4.940564 4.641366 2.070952 0.000000 3.830518 2.653745 3.150833 3.637878 4.880547 2.744399 4.098607 3.225201 3.979105 3.314256 1.942766 2.610767 4.062976 4.285143 4.787141 4.767634 5.449746 5.528681 4.131868 5.443503 5.364910 5.909857 0.961866 2.311579 0.000000 3.610612 5.518694 4.910581 4.051589 2.960896 5.709049 4.992886 4.553145 4.778548 4.769560 5.729991 6.562780 4.990506 5.684881 5.339240 3.511828 3.600031 2.997967 3.228565 2.269301 2.888820 2.892141 6.415274 6.498773 7.232084 0.000000 C7H15BINO 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 0 251.79647 AuxInfo=1/0/N:3,13,1,16,8,2,11,20,26,19,23/E:(1,2)(3,4)/CRV:8.4,10.4/rA:26nCCCHHHHCHHCHCHHCHHN4B4HHOHHI/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s2;s2;s13;s13;s13;s16;s16;s1s8s16;s19;s20;s20;s11;s11;s23;s20;/rC:-.8813,-.2208,1.1769;-2.8873,.9011,.2132;-2.101,.6556,1.5041;-1.0345,-1.2622,1.4859;.0414,.1395,1.6485;-2.7277,.1496,2.2494;-1.7911,1.6197,1.9348;-1.7682,-.9892,-.9432;-1.6336,-.8982,-2.0281;-1.6844,-2.05,-.6767;-3.1291,-.4493,-.4776;-3.8477,1.3954,.4273;-2.0401,1.7611,-.7289;-2.5162,1.817,-1.7206;-1.9724,2.7909,-.3509;-.6339,1.143,-.8292;-.2625,1.0966,-1.8609;.1106,1.6983,-.2456;-.6399,-.2548,-.2994;.7084,-1.0759,-.6778;.6341,-2.1513,-.1201;.7657,-1.1163,-1.8905;-3.6982,-1.4065,.3811;-3.7719,-.2944,-1.3643;-4.5711,-1.1034,.6482;2.5552,-.0042,.0907; 1.8392467 0.3158447 0.3065675 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -727.997263719359 -727.997263719 1 5.388924021265e+02 -3.311712762784e+03 1.203128409811e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572729502 LenY= 1572665052 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. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 7770 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=870488828. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.20D-14 1.23D-09 XBig12= 5.47D+01 2.33D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.20D-14 1.23D-09 XBig12= 3.26D+00 2.65D-01. 78 vectors produced by pass 2 Test12= 1.20D-14 1.23D-09 XBig12= 8.41D-02 2.94D-02. 78 vectors produced by pass 3 Test12= 1.20D-14 1.23D-09 XBig12= 6.10D-04 3.87D-03. 78 vectors produced by pass 4 Test12= 1.20D-14 1.23D-09 XBig12= 4.27D-06 2.37D-04. 78 vectors produced by pass 5 Test12= 1.20D-14 1.23D-09 XBig12= 2.53D-08 2.00D-05. 65 vectors produced by pass 6 Test12= 1.20D-14 1.23D-09 XBig12= 1.27D-10 1.01D-06. 4 vectors produced by pass 7 Test12= 1.20D-14 1.23D-09 XBig12= 5.99D-13 7.86D-08. 3 vectors produced by pass 8 Test12= 1.20D-14 1.23D-09 XBig12= 2.63D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 540 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.142 3.809 106.190 2.789 2.461 103.672 141.669 8.332 126.180 4.501 2.326 124.112 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT1366.500S 2024-12-10T12:17:43.000 -19.28351 -14.53681 -10.37832 -10.35661 -10.35506 -10.35010 -10.33356 -10.32933 -10.32254 -6.89774 -6.85048 -4.91580 -4.90764 -4.90672 -1.95019 -1.94785 -1.94700 -1.94003 -1.94001 -1.14833 -1.09599 -0.93360 -0.88300 -0.87812 -0.75539 -0.75416 -0.75073 -0.73431 -0.66320 -0.65425 -0.62831 -0.62179 -0.57959 -0.55853 -0.54160 -0.52882 -0.52184 -0.51453 -0.50430 -0.50069 -0.47221 -0.46796 -0.45182 -0.43515 -0.42507 -0.40310 -0.39356 -0.38020 -0.34504 -0.29411 -0.28485 0.09112 0.12263 0.12809 0.13308 0.14218 0.15475 0.16314 0.17509 0.18064 0.19614 0.20373 0.21157 0.21352 0.21830 0.22009 0.22566 0.24207 0.25197 0.26487 0.27051 0.28202 0.29154 0.30990 0.31611 0.34519 0.35689 0.36673 0.40467 0.41903 0.42491 0.46581 0.48007 0.49035 0.49717 0.51587 0.52555 0.53400 0.54282 0.56294 0.56630 0.58037 0.58238 0.59118 0.60083 0.62101 0.63055 0.63597 0.64689 0.65852 0.67720 0.68676 0.69703 0.70504 0.70812 0.71330 0.71576 0.73226 0.73762 0.74041 0.74370 0.75335 0.75413 0.75637 0.76713 0.77461 0.78988 0.79648 0.80775 0.82635 0.83661 0.83882 0.86284 0.88837 0.90283 0.92386 0.97167 1.00523 1.04608 1.06197 1.08456 1.09689 1.12089 1.15381 1.16228 1.16992 1.19451 1.26503 1.28080 1.31390 1.35203 1.35403 1.38382 1.39998 1.44252 1.44663 1.47783 1.49123 1.52690 1.55016 1.55556 1.59464 1.62696 1.63060 1.65825 1.66964 1.72144 1.74153 1.75429 1.76132 1.76885 1.77828 1.81641 1.82969 1.83835 1.84042 1.85921 1.87333 1.87897 1.90185 1.91143 1.91539 1.93672 1.94006 1.94633 1.95574 1.97229 1.98177 1.99992 2.01544 2.02036 2.02593 2.06629 2.07842 2.09522 2.10791 2.10858 2.13109 2.13893 2.16078 2.18502 2.19541 2.19668 2.22249 2.23947 2.27469 2.28356 2.31244 2.33490 2.39698 2.42580 2.43557 2.45640 2.48652 2.49317 2.53110 2.58117 2.60653 2.61199 2.62694 2.66760 2.68227 2.69094 2.70427 2.72449 2.80058 2.81464 2.84872 2.85987 2.89020 2.95400 2.96509 2.96853 2.99680 3.00316 3.05476 3.07493 3.07752 3.09907 3.11504 3.16843 3.18275 3.21205 3.23604 3.24934 3.47572 3.83813 18.89671 18.94714 19.15168 56.72845 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C H H H H C H H C H C H H C H H N B H H O H H I 0.093728 -0.225151 0.066839 0.066379 0.071344 0.040548 0.041839 0.132794 0.061833 0.085073 0.123324 0.035091 0.025602 0.039677 0.049816 0.094129 0.076306 0.066770 -0.379879 -0.087915 -0.041763 -0.046686 -0.297546 0.026802 0.182680 -0.301637 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 11 13 16 19 20 23 26 C C C C C C C N B O I 0.231451 -0.190061 0.149226 0.279700 0.150126 0.115096 0.237205 -0.379879 -0.176363 -0.114866 -0.301637 -0.00000 -3.31142644e+00 1.08597104e+00 5.48659781e-02 1.42142414e+02 3.80888804e+00 1.06189597e+02 2.78912952e+00 2.46121135e+00 1.03671855e+02 0.0004 0.0004 0.0008 1.4350 6.4790 13.6919 73.4743 103.3530 111.7691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 73.4413 103.3492 111.7652 177.1428 226.6490 265.2560 314.5666 327.9608 369.8346 396.5310 454.2797 468.1921 516.0598 554.0134 562.9634 629.2019 719.9102 753.9151 806.7722 835.8397 847.2220 880.9837 904.8973 928.9994 962.9815 974.2825 1015.3911 1024.4535 1052.3643 1068.3040 1076.6838 1099.8838 1109.2088 1126.8647 1140.0360 1173.9402 1180.9599 1217.1089 1238.8986 1248.2617 1263.1842 1299.1312 1323.7642 1344.1288 1348.9674 1361.1907 1364.3635 1367.8301 1388.8211 1399.3528 1414.4063 1448.9072 1467.8903 1473.6228 1483.9462 1488.8991 1509.2564 2520.8984 2600.9862 3025.6644 3074.2035 3086.0873 3097.1266 3115.4923 3116.9517 3119.5222 3136.6202 3156.4490 3180.7113 3185.2148 3189.7545 3911.9434 4.1740 4.6480 2.7697 4.6179 2.2042 2.6149 1.8467 1.1162 2.8717 2.6223 2.4606 2.8335 4.8213 3.9233 4.0385 3.2214 4.2624 1.3798 1.4448 1.4980 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0.228283 0.2387134 -727.7585504 -727.7576062 -727.8061678 1.7228826,-2.7725512,1.0496685,-0.9185743,1.0937551,-0.7233533 C01 [X(C7H15B1I1N1O1)] -3.1996435 1.1607501 -0.7502194 0.1659473 -0.0507738 -0.0622788 -0.0413966 0.1160845 -0.0427527 -0.1792941 0.0087668 0.2644252 0.0582247 -0.0250672 0.0066135 -0.0621472 -0.0126083 -0.0038978 -0.0018309 -0.0449597 0.024445 0.0230724 0.0218783 -0.0016174 0.0139128 0.0642032 0.0395174 -0.0355085 0.0401731 -0.0072326 0.0557117 -0.0010176 0.0406696 0.0052939 -0.0428998 0.0299808 0.0190194 -0.0113454 0.063095 0.078948 -0.005924 -0.0626129 -0.0304284 0.04293 -0.0336967 -0.0333263 -0.009769 0.0380828 -0.050351 -0.0027089 0.0775748 -0.0364037 0.0344655 0.0732526 0.0457295 0.0384636 0.0158074 0.0239918 -0.0356924 -0.0456858 0.0220691 -0.0871964 -0.0812846 -0.013684 -0.0516581 0.014606 0.1639186 -0.0042946 0.05446 0.2123083 0.1322828 0.1253528 0.1723436 0.0995712 0.2202014 0.020526 -0.0004088 0.0425432 -0.0301595 0.0790476 0.0364058 0.0272436 -0.0078186 -0.0243285 0.0876594 0.0066954 -0.0005205 -0.0019273 0.0127595 0.0061203 -0.0106373 0.0565877 0.0650125 0.5469115 0.2407373 -0.0709296 0.2926311 0.4653652 -0.1182774 -0.0883381 -0.1203814 0.3991843 -0.1535221 0.0801371 -0.0115711 0.0680456 0.003035 0.0015881 -0.0098649 0.0041861 0.0311213 -0.0135218 -0.0057001 0.0256524 -0.0492613 0.0587779 0.0169173 0.0159128 0.0037222 0.0962075 -0.001495 0.0241479 -0.0255214 0.0096086 0.0588246 -0.015227 -0.0452713 0.0498038 -0.1269548 0.0163595 -0.0042272 -0.0117021 0.0086333 -0.0984295 -0.0164844 0.0068694 -0.0810991 0.0494612 0.1324945 0.0468095 -0.0484873 -0.0792677 0.2899234 -0.1063424 0.0104565 -0.0877281 0.1109321 0.0264872 0.0018712 0.0419356 0.0350026 0.0539161 -0.0269667 0.0641763 0.0131786 -0.0032724 0.0797201 -0.0341303 -0.0046091 -0.043179 0.0449264 -0.0182272 -0.0448727 -0.0311657 0.0154231 -0.9000887 0.1269315 -0.0743058 0.1469114 -0.5527989 -0.0057168 -0.0674202 -0.0365877 -0.4921738 1.2626366 0.0522128 0.3529459 0.0478423 0.5096135 0.1269192 0.3469628 0.1220729 0.5282952 -0.2754515 -0.1314729 -0.0252782 -0.0618394 -0.3002769 0.0167234 -0.0394846 0.0591314 -0.1284282 -0.2368387 -0.0020036 -0.0743806 -0.0115922 -0.1143459 -0.014948 -0.024309 -0.0801162 -0.3670865 -0.6883229 -0.3240157 0.0800502 -0.4019231 -0.6592749 0.0451307 0.1341098 0.0677789 -0.5308341 -0.0609118 -0.0086149 -0.0635599 -0.0109009 -0.0014784 0.0377661 -0.0551698 0.0313323 -0.1695499 0.2772434 0.0816568 0.0131443 0.1478531 0.2607049 0.0320957 0.0104955 0.0430226 0.2980317 -0.6393492 -0.0470254 -0.1525287 -0.1496858 -0.357551 -0.1039484 -0.2043075 -0.0751622 -0.384471 138.7424084|2.3682406|106.0897271|11.519461|3.0298301|107.1717305 -0.000021723 -0.000008185 0.000014135 -0.000000949 0.000005689 0.000000233 0.000005659 0.000006241 -0.000007411 0.000001711 -0.000001827 0.000001908 0.000006838 0.000000562 -0.000005090 0.000001591 -0.000000037 0.000001320 0.000002167 -0.000001459 0.000002726 0.000004693 0.000008688 0.000009209 0.000004358 0.000001130 0.000001193 0.000000732 -0.000000493 -0.000002856 0.000002873 -0.000002974 0.000011717 0.000001272 0.000003375 0.000001907 0.000001805 -0.000002020 0.000003465 -0.000000184 0.000001834 0.000001409 -0.000000233 0.000001368 0.000001247 -0.000005011 0.000007129 -0.000010888 0.000002639 0.000001714 -0.000000030 0.000002186 -0.000003943 0.000002468 0.000021003 -0.000008867 -0.000008593 0.000000023 0.000005363 0.000008289 -0.000005318 -0.000005602 -0.000003483 0.000001088 0.000000227 -0.000007824 -0.000008514 -0.000011092 -0.000025267 0.000002314 -0.000004412 -0.000002127 -0.000001526 0.000008392 0.000016541 -0.000019491 -0.000000799 -0.000004194 251.79647 AuxInfo=1/0/N:3,13,1,16,8,2,11,20,26,19,23/E:(1,2)(3,4)/CRV:8.4,10.4/rA:26nCCCHHHHCHHCHCHHCHHN4B4HHOHHI/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s2;s2;s13;s13;s13;s16;s16;s1s8s16;s19;s20;s20;s11;s11;s23;s20;/rC:.5493,-.2267,1.4181;-1.1377,.9293,-.0065;-.6915,.6806,1.4371;.3007,-1.2608,1.6867;1.3399,.1181,2.096;-1.4913,.1972,2.0123;-.4708,1.6423,1.9245;.1801,-.9986,-.8491;.574,-.9227,-1.87;.1712,-2.0579,-.5644;-1.2392,-.423,-.7278;-2.109,1.4475,-.0327;-.0678,1.7594,-.7215;-.2898,1.815,-1.799;-.0679,2.7916,-.3439;1.3056,1.1088,-.4767;1.9131,1.0425,-1.3884;1.9012,1.6536,.266;1.138,-.2825,.0436;2.5171,-1.1379,.0056;2.2845,-2.2052,.5347;2.8636,-1.1932,-1.1575;-2.0215,-1.3575,-.0263;-1.6457,-.2636,-1.7441;-2.9253,-1.0318,.021;4.1505,-.0996,1.1904; Gaussian 16 10-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 72 C1[X(C7H15BINO)] RwB97XD 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 0 251.79647 AuxInfo=1/0/N:3,13,1,16,8,2,11,20,26,19,23/E:(1,2)(3,4)/CRV:8.4,10.4/rA:26nCCCHHHHCHHCHCHHCHHN4B4HHOHHI/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s2;s2;s13;s13;s13;s16;s16;s1s8s16;s19;s20;s20;s11;s11;s23;s20;/rC:.5493,-.2267,1.4181;-1.1377,.9293,-.0065;-.6915,.6806,1.4371;.3007,-1.2608,1.6867;1.3399,.1181,2.096;-1.4913,.1972,2.0123;-.4708,1.6423,1.9245;.1801,-.9986,-.8491;.574,-.9227,-1.87;.1712,-2.0579,-.5644;-1.2392,-.423,-.7278;-2.109,1.4475,-.0327;-.0678,1.7594,-.7215;-.2898,1.815,-1.799;-.0679,2.7916,-.3439;1.3056,1.1088,-.4767;1.9131,1.0425,-1.3884;1.9012,1.6536,.266;1.138,-.2825,.0436;2.5171,-1.1379,.0056;2.2845,-2.2052,.5347;2.8636,-1.1932,-1.1575;-2.0215,-1.3575,-.0263;-1.6457,-.2636,-1.7441;-2.9253,-1.0318,.021;4.1505,-.0996,1.1904; chk=97I_opt.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 12 12 12 1 1 1 1 12 1 1 12 1 12 1 1 12 1 1 14 11 1 1 16 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 126.9004000 0 0 0 1 1 1 1 0 1 1 0 1 0 1 1 0 1 1 2 3 1 1 0 1 1 5 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "97I_opt.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 644 A 570 A 570 874 644 51 51 841.7198819848 26 26 26 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 -0.0251948575 0.000000 2.492316 0.000000 1.537165 1.531346 0.000000 1.097033 3.119738 2.194499 0.000000 1.097031 3.349176 2.208358 1.774518 0.000000 2.167187 2.176303 1.097358 2.333072 2.833544 0.000000 2.188570 2.163707 1.100479 3.013280 2.372976 1.771296 0.000000 2.423255 2.482627 2.967478 2.552146 3.356408 3.522878 3.884616 0.000000 3.361068 3.135753 3.887065 3.583181 4.171233 4.537815 4.697761 1.096916 0.000000 2.725234 3.308838 3.499995 2.391584 3.630262 3.806429 4.505369 1.096982 1.776365 0.000000 2.800398 1.536047 2.490975 2.983834 3.862455 2.820663 3.448261 1.536396 2.200496 2.165431 0.000000 3.460317 1.101154 2.181242 4.012212 4.265345 2.475149 2.559697 3.448139 4.023964 4.215457 2.176788 0.000000 2.983818 1.531343 2.492487 3.880371 3.551592 3.455468 2.679016 2.772073 2.987505 3.828085 2.476958 2.176745 0.000000 3.901512 2.171711 3.452611 4.686066 4.550391 4.311170 3.731829 3.006513 2.871633 4.090973 2.656549 2.562094 1.101524 0.000000 3.548994 2.174050 2.831486 4.547692 3.883611 3.782662 2.574622 3.831735 4.066635 4.860449 3.442850 2.463686 1.099068 1.766463 0.000000 2.438402 2.494596 2.799010 3.362346 2.757115 3.853402 3.034123 2.417884 2.569706 3.364893 2.980833 3.459942 1.539302 2.189113 2.176225 0.000000 3.368555 3.351124 3.859838 4.166708 3.650217 4.885593 4.125240 2.731332 2.426396 3.650470 3.538550 4.263721 2.209709 2.370261 2.841588 1.097525 0.000000 2.586581 3.135840 3.006670 3.615800 2.453952 4.084057 2.894267 3.352515 3.600182 4.178260 3.893829 4.026525 2.205230 3.015009 2.354562 1.096903 1.763646 0.000000 1.496320 2.578750 2.493284 2.087562 2.100882 3.319489 3.135407 1.492323 2.095175 2.110998 2.503180 3.679897 2.491787 3.135789 3.324857 1.494862 2.099324 2.092994 0.000000 2.588075 4.199006 3.956197 2.784568 2.708048 4.677288 4.509926 2.492276 2.709202 2.583508 3.893479 5.299703 3.950368 4.455890 4.716545 2.597742 2.657511 2.870561 1.623329 0.000000 2.775907 4.672165 4.242394 2.480724 2.954217 4.712833 4.932086 2.792660 3.217596 2.386521 4.145644 5.741601 4.778002 5.313604 5.592240 3.600484 3.792584 3.887083 2.291736 1.213715 0.000000 3.594978 4.673377 4.783465 3.829135 3.824450 5.562880 5.353171 2.708141 2.413092 2.889339 4.196538 5.741519 4.183472 4.405067 5.013412 2.861813 2.440337 3.325205 2.291200 1.214809 2.054995 0.000000 3.158161 2.451740 2.839787 2.887279 4.240339 2.617976 3.899853 2.377587 3.213254 2.363954 1.406186 2.806332 3.743725 4.025618 4.597019 4.165911 4.805887 4.953727 3.338077 4.544050 4.424307 5.017042 0.000000 3.849561 2.168086 3.452908 4.068636 4.879163 3.787691 4.297846 2.162185 2.318956 2.812962 1.106151 2.464039 2.761932 2.482307 3.712755 3.492816 3.807593 4.505159 3.308374 4.599488 4.940564 4.641366 2.070952 0.000000 3.830518 2.653745 3.150833 3.637878 4.880547 2.744399 4.098607 3.225201 3.979105 3.314256 1.942766 2.610767 4.062976 4.285143 4.787141 4.767634 5.449746 5.528681 4.131868 5.443503 5.364910 5.909857 0.961866 2.311579 0.000000 3.610612 5.518694 4.910581 4.051589 2.960896 5.709049 4.992886 4.553145 4.778548 4.769560 5.729991 6.562780 4.990506 5.684881 5.339240 3.511828 3.600031 2.997967 3.228565 2.269301 2.888820 2.892141 6.415274 6.498773 7.232084 0.000000 C7H15BINO 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 0 251.79647 AuxInfo=1/0/N:3,13,1,16,8,2,11,20,26,19,23/E:(1,2)(3,4)/CRV:8.4,10.4/rA:26nCCCHHHHCHHCHCHHCHHN4B4HHOHHI/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s2;s2;s13;s13;s13;s16;s16;s1s8s16;s19;s20;s20;s11;s11;s23;s20;/rC:-.8813,-.2208,1.1769;-2.8873,.9011,.2132;-2.101,.6556,1.5041;-1.0345,-1.2622,1.4859;.0414,.1395,1.6485;-2.7277,.1496,2.2494;-1.7911,1.6197,1.9348;-1.7682,-.9892,-.9432;-1.6336,-.8982,-2.0281;-1.6844,-2.05,-.6767;-3.1291,-.4493,-.4776;-3.8477,1.3954,.4273;-2.0401,1.7611,-.7289;-2.5162,1.817,-1.7206;-1.9724,2.7909,-.3509;-.6339,1.143,-.8292;-.2625,1.0966,-1.8609;.1106,1.6983,-.2456;-.6399,-.2548,-.2994;.7084,-1.0759,-.6778;.6341,-2.1513,-.1201;.7657,-1.1163,-1.8905;-3.6982,-1.4065,.3811;-3.7719,-.2944,-1.3643;-4.5711,-1.1034,.6482;2.5552,-.0042,.0907; 1.8392467 0.3158447 0.3065675 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 641 640 641 641 641 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -728.242371527796 -728.355592059089 -0.113220531293 -728.473267061420 -0.117675002331 -728.473593341428 -0.000326280008 -728.473644528287 -0.000051186859 -728.473650200578 -0.000005672291 -728.473650582411 -0.000000381833 -728.473650610041 -0.000000027630 -728.473650612141 -0.000000002100 -728.473650612462 -0.000000000321 -728.473650612499 -0.000000000037 -728.473650612486 0.000000000013 -728.473650612 12 5.417308760080e+02 -3.315458770610e+03 1.203559556862e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572020580 LenY= 1571605200 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. PT2345.700S 2024-12-10T12:21:05.000 -19.27933 -14.52751 -10.36737 -10.34346 -10.34101 -10.33642 -10.32088 -10.31518 -10.30847 -6.90114 -6.83903 -4.91731 -4.91135 -4.91075 -1.95220 -1.95040 -1.94985 -1.94471 -1.94469 -1.16333 -1.10054 -0.93865 -0.88775 -0.88337 -0.75993 -0.75797 -0.75497 -0.73849 -0.66264 -0.65560 -0.63061 -0.62200 -0.58024 -0.55990 -0.54081 -0.52906 -0.52167 -0.51312 -0.50214 -0.49929 -0.47335 -0.46878 -0.45250 -0.43624 -0.42341 -0.40160 -0.39730 -0.38321 -0.34728 -0.29902 -0.29032 0.06985 0.09947 0.10912 0.11105 0.12092 0.12590 0.13573 0.14458 0.14861 0.15595 0.16032 0.17079 0.18292 0.18827 0.19304 0.19944 0.20289 0.20701 0.21213 0.22404 0.23015 0.23431 0.24288 0.25426 0.25704 0.26034 0.27248 0.27688 0.27979 0.28813 0.30725 0.30939 0.31854 0.32295 0.33264 0.34519 0.35066 0.35203 0.35759 0.37274 0.37913 0.38404 0.39611 0.40607 0.41017 0.42365 0.43545 0.43921 0.45191 0.45685 0.45774 0.46514 0.46920 0.47575 0.48374 0.48695 0.48843 0.49281 0.50034 0.50760 0.51274 0.52070 0.52272 0.52645 0.53469 0.53661 0.54681 0.54977 0.56095 0.56749 0.57033 0.57977 0.58961 0.60173 0.61501 0.62024 0.63387 0.64662 0.65967 0.67681 0.68892 0.70930 0.71987 0.72398 0.72968 0.74377 0.76839 0.78135 0.78917 0.79967 0.80983 0.82171 0.82712 0.83567 0.85796 0.87363 0.87964 0.89042 0.89987 0.90373 0.90862 0.91505 0.93120 0.94448 0.94633 0.96715 0.98097 0.99017 0.99450 0.99970 1.00834 1.02013 1.03076 1.03356 1.03852 1.05379 1.06295 1.07165 1.08181 1.08493 1.09701 1.10509 1.11212 1.12034 1.12525 1.13030 1.14382 1.15074 1.16796 1.17424 1.18946 1.19699 1.20189 1.21726 1.22234 1.22791 1.23425 1.24918 1.25171 1.26294 1.27210 1.27796 1.28059 1.29048 1.30420 1.32497 1.34335 1.34460 1.35132 1.35917 1.37596 1.38386 1.38943 1.40421 1.41547 1.42702 1.44029 1.45266 1.46182 1.46579 1.48454 1.49142 1.49472 1.50098 1.51442 1.51767 1.52459 1.53921 1.54441 1.55069 1.55856 1.56663 1.57141 1.57666 1.58268 1.58532 1.60489 1.61238 1.61980 1.63002 1.63907 1.65390 1.67129 1.68439 1.69869 1.71105 1.72200 1.72405 1.73874 1.74854 1.78368 1.79083 1.80165 1.81020 1.82965 1.84566 1.85966 1.86937 1.89585 1.90343 1.94585 1.95904 1.97233 1.98352 1.99722 2.01908 2.04986 2.05360 2.07719 2.09711 2.11835 2.12438 2.13526 2.14743 2.16788 2.18346 2.18956 2.20753 2.23388 2.23631 2.24894 2.28196 2.28703 2.29906 2.32505 2.33237 2.34146 2.39118 2.40955 2.41801 2.42557 2.44433 2.45048 2.47237 2.49445 2.50682 2.54140 2.55671 2.56694 2.58018 2.59245 2.61808 2.62949 2.65181 2.66966 2.67794 2.70702 2.72120 2.72944 2.74202 2.76196 2.78213 2.78661 2.81788 2.83058 2.85112 2.86259 2.86511 2.87956 2.88982 2.90442 2.94299 2.95898 2.97318 2.99045 2.99707 3.00073 3.00827 3.02953 3.03451 3.04497 3.05629 3.07303 3.10081 3.11089 3.11556 3.12963 3.15374 3.17023 3.18227 3.19156 3.19721 3.20000 3.20741 3.21706 3.22667 3.23218 3.24018 3.25213 3.26161 3.26866 3.28240 3.28757 3.29286 3.29702 3.29971 3.31296 3.33788 3.34934 3.35190 3.36217 3.36700 3.38670 3.38731 3.40036 3.41496 3.41960 3.42821 3.43699 3.44854 3.45340 3.46933 3.48145 3.49171 3.50057 3.51208 3.53125 3.54239 3.55235 3.56601 3.57410 3.58573 3.59665 3.61045 3.61258 3.62987 3.64223 3.66032 3.67336 3.68551 3.70192 3.72184 3.72690 3.73005 3.73836 3.74931 3.75793 3.77339 3.78090 3.78863 3.79646 3.81166 3.82219 3.83392 3.83806 3.85710 3.86950 3.87347 3.87908 3.90465 3.91397 3.91701 3.93679 3.94854 3.96318 3.97101 3.97755 3.99487 4.00627 4.02244 4.02829 4.03463 4.05618 4.07075 4.08028 4.10380 4.11215 4.13275 4.14411 4.15165 4.15542 4.16528 4.17195 4.18209 4.19790 4.20291 4.20916 4.23392 4.24774 4.25335 4.26939 4.27535 4.28902 4.29724 4.31559 4.32775 4.33957 4.35254 4.35742 4.37211 4.38581 4.39185 4.40104 4.40967 4.43109 4.44001 4.44177 4.45568 4.46187 4.47325 4.48958 4.50590 4.50952 4.51590 4.52198 4.54731 4.55766 4.57152 4.58682 4.59909 4.60647 4.61798 4.63911 4.64443 4.66203 4.67006 4.68368 4.69314 4.70924 4.71852 4.73206 4.75223 4.76149 4.77854 4.79140 4.85078 4.86863 4.87407 4.88605 4.89713 4.91556 4.92170 4.93994 4.95417 4.95802 4.97659 4.98103 4.99782 5.01441 5.02012 5.03254 5.04501 5.04719 5.08631 5.09289 5.10559 5.11589 5.13137 5.14503 5.16656 5.18448 5.21385 5.23743 5.25930 5.28449 5.29868 5.31913 5.34135 5.34765 5.36953 5.38101 5.39576 5.40627 5.41994 5.43194 5.44474 5.48207 5.49987 5.52009 5.54719 5.56808 5.58868 5.59500 5.63308 5.65650 5.67651 5.69331 5.70982 5.73540 5.74303 5.77704 5.77865 5.79402 5.82255 5.84212 5.86547 5.86919 5.91249 5.93704 5.95608 6.07432 6.17016 6.19931 6.24659 6.31709 6.36850 6.61477 6.76784 6.83128 6.85186 7.02785 7.14747 7.48695 7.58631 15.51735 23.22651 23.37702 23.43801 23.51397 23.63067 23.64265 23.69270 33.05597 34.85717 34.87511 35.08558 43.06235 44.41053 119.80869 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C H H H H C H H C H C H H C H H N B H H O H H I -0.207073 0.045309 -0.178067 0.118052 0.127473 0.089989 0.093353 -0.222614 0.118258 0.121744 0.071806 0.070197 -0.189377 0.089402 0.090762 -0.206414 0.114712 0.123387 0.348430 -0.304748 0.006144 -0.002723 -0.321847 0.093972 0.166999 -0.257128 -0.00000 -8.2754 2.6934 0.0856 8.7031 -86.4751 -92.5789 -88.0877 -1.9364 0.9295 -0.6215 2.5721 -3.5317 0.9596 -1.9364 0.9295 -0.6215 1.0319 14.4652 9.4373 33.6592 10.0019 10.0235 20.6020 2.1851 3.8489 -0.6128 -2572.7909 -584.4034 -447.9799 36.3291 -31.7066 5.2410 -6.2027 13.1267 -13.6603 -613.2045 -547.7909 -173.2056 -2.5421 5.9141 14.1796 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO01 AIMARA 2024-12-10T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-728.4736506 RMSD=4.168e-09 Dipole=-3.1412186,1.1329751,-0.757261 Quadrupole=1.4543112,-2.5688999,1.1145888,-1.381458,0.8788474,-0.7967532 PG=C01 [X(C7H15B1I1N1O1)] 0 0.5492910942 -0.2266547464 1.4181062437 0 -1.1377012472 0.9293214708 -0.0064684048 0 -0.6914505772 0.6805790049 1.4371412387 0 0.3007264856 -1.2608445416 1.6867123573 0 1.3398930859 0.1181109042 2.0960163921 0 -1.4913083375 0.1971874697 2.0122531863 0 -0.4707707246 1.6422776301 1.924470738 0 0.1801375291 -0.9985750499 -0.8490565469 0 0.5740363846 -0.9227481686 -1.8699966003 0 0.171249421 -2.0579452806 -0.5644074802 0 -1.2392069913 -0.4230123322 -0.7278083512 0 -2.1089833704 1.4474584564 -0.0326585375 0 -0.0678017057 1.7594385673 -0.7214729647 0 -0.289799132 1.81495508 -1.798965423 0 -0.0678664853 2.7916063572 -0.343874805 0 1.3055853023 1.1087721572 -0.4767440325 0 1.9131284082 1.042517478 -1.3883710693 0 1.9011558363 1.6536249529 0.2659724957 0 1.1380000325 -0.2825479319 0.0435988114 0 2.5171459728 -1.1379467126 0.0055812467 0 2.2844647812 -2.2051638106 0.5347424476 0 2.8636110678 -1.1932163705 -1.1574616407 0 -2.021485225 -1.3575017295 -0.0262881915 0 -1.6457010682 -0.2635954868 -1.7441344222 0 -2.9253000912 -1.0318247954 0.0210419726 0 4.150474944 -0.0996003619 1.1904019397