Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 74 75 343 (5D, 7F) def2SVP 90 90 C1[X(C14H13BIN2O)] C1[X(C14H13BIN2O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt=(modredundant) freq SCF=(XQC) gfprint gfinput 349.8780699999999 0 2 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;25,24,26,23,21,22,32/E:(1,2)(3,4)(5,6)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3C3C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s22;s23;s24;s21s25;s21;s23;s24;s25;s26;s22;/rC:-2.5374,1.5013,-.2469;-3.8281,3.3861,-.0723;-2.7861,3.5387,.7637;-4.622,4.0956,-.303;-2.5255,4.4048,1.3707;-3.9003,2.0336,-.4686;-4.2365,1.8625,-1.4094;-2.152,2.2929,.9353;-1.1493,2.3127,1.0862;-2.2807,-1.0013,-1.3186;-2.5839,-.8276,1.2484;-2.2634,-2.3719,-1.1734;-2.1597,-.6062,-2.3391;-2.5458,-2.1965,1.2961;-2.7003,-.2808,2.1932;-2.3941,-3.0434,.1136;-2.1371,-3.0516,-2.0261;-2.6264,-2.7544,2.2384;-2.4674,-.0988,-.0956;-2.3692,-4.2912,.204;3.7606,-.8125,.5996;2.9398,.1267,-.0327;3.502,1.3065,-.5301;4.8703,1.542,-.3957;5.6886,.605,.2343;5.1283,-.5716,.7305;3.3285,-1.7361,.991;2.8669,2.0446,-1.0251;5.2981,2.4679,-.7886;6.7601,.7914,.3386;5.7596,-1.3133,1.2263;.8618,-.2382,-.2294; /usr/local/CompChem/Gaussian/g16/g16 Output=22_PhI_a.log chk=22_PhI_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(modredundant) freq SCF=(XQC) gfprint gfinput 1/18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 12 12 12 12 12 12 1 1 1 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 0 0 0 0 0 0 1 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 6 8 10 10 10 10 11 11 11 12 12 14 14 16 19 21 21 21 22 22 23 23 24 24 25 25 26 6 8 19 3 4 6 5 8 7 9 12 13 19 32 14 15 19 16 17 16 18 20 32 22 26 27 23 32 24 28 25 29 26 30 31 1.4799 1.4741 1.6087 1.3446 1.0894 1.4112 1.0893 1.4085 1.0137 1.0142 1.3784 1.101 1.5314 3.4123 1.3702 1.0978 1.5333 1.4575 1.0977 1.4624 1.0981 1.2514 3.3348 1.3984 1.3949 1.0922 1.3983 2.119 1.3949 1.0923 1.3944 1.093 1.3945 1.0926 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 12 13 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 1 10 11 22 22 26 21 21 23 22 22 24 23 23 25 24 24 26 21 21 25 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 32 19 32 15 19 19 16 17 17 16 18 18 14 20 20 10 11 32 11 32 26 27 27 23 32 32 24 28 28 25 29 29 26 30 30 25 31 31 99.6585 114.327 116.5686 128.494 108.8434 121.8345 128.4693 108.9238 121.8515 104.8078 112.5681 116.0581 105.0423 112.8537 116.4877 116.9368 120.2302 100.2059 122.8326 96.5694 118.0674 120.215 121.7175 123.361 122.3686 114.2668 123.5928 122.3764 114.0308 117.1648 121.4253 121.4084 121.087 123.4991 94.6617 115.4136 95.2286 120.1264 119.8494 120.0242 119.44 120.1253 120.4346 120.1684 119.8338 119.9979 120.3791 119.4916 120.1293 119.4669 120.267 120.2661 120.4193 119.4535 120.1272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 A58 A59 10 19 10 19 32 32 32 32 22 22 22 22 5 5 5 5 -1 -1 -2 -2 188.182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.8452 191.7479 176.2629 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 8 8 19 19 6 6 19 19 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 19 19 32 32 12 12 13 13 12 12 13 13 15 15 19 19 14 14 14 15 15 15 10 10 17 17 11 11 18 18 1 1 11 11 22 26 26 27 27 22 22 27 27 21 21 32 32 22 22 28 28 23 23 29 29 24 24 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 6 6 6 6 8 8 8 8 19 19 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 12 12 19 19 19 19 22 22 22 22 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 22 22 22 22 32 22 22 22 22 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 2 7 2 7 3 9 3 9 10 11 32 10 11 32 5 8 5 8 1 7 1 7 1 9 1 9 16 17 16 17 16 17 1 11 1 11 21 23 21 23 16 18 16 18 1 10 32 1 10 32 14 20 14 20 12 20 12 20 21 23 21 23 10 23 32 23 32 25 31 25 31 24 28 24 28 25 29 25 29 26 30 26 30 21 31 21 31 33.3526 160.3601 158.4417 -74.5508 -33.4188 -161.3298 -156.9444 75.1445 89.4103 -90.3717 170.2115 -154.999 25.219 -74.1978 -0.4773 169.5668 -170.0539 -0.0098 -21.9683 -146.7987 167.6263 42.7959 22.0995 147.7784 -167.0702 -41.3913 179.1887 -0.08 -1.0499 179.6815 76.3695 -102.8992 -178.0458 1.7529 1.7011 -178.5002 -14.7737 155.7198 -132.5787 37.9149 -179.9608 -0.0485 0.1164 -179.9713 178.4954 -1.2978 -82.3884 -1.4245 178.7823 97.6917 -0.199 -179.7719 179.1234 -0.4495 0.69 -179.737 -179.2289 0.3441 152.7509 -18.1912 29.0936 -141.8486 -158.1235 -0.0352 -179.9238 179.9693 0.0808 0.0336 -179.9798 -179.9709 0.0156 0.0144 179.9998 179.9026 -0.112 0.0083 -179.9981 -179.9771 0.0165 -0.0102 -179.9992 179.9963 0.0073 -0.0107 -179.9972 179.9783 -0.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 363 A 343 A 608 363 1439.8989144744 32 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 37 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00074 0.00196 0.00243 0.00554 0.00822 0.00902 0.01045 0.01216 0.01280 0.01479 0.01500 0.01606 0.01728 0.01974 0.02038 0.02068 0.02131 0.02141 0.02147 0.02157 0.02159 0.02159 0.02164 0.02219 0.02302 0.02390 0.02798 0.03719 0.04345 0.05440 0.05811 0.08518 0.10894 0.13547 0.14625 0.15677 0.15911 0.15951 0.15963 0.15997 0.16000 0.16001 0.16004 0.16007 0.16026 0.16042 0.16371 0.20808 0.21892 0.22001 0.22123 0.22476 0.22684 0.23185 0.23757 0.24836 0.25359 0.25597 0.27829 0.29132 0.32668 0.33665 0.33900 0.33920 0.34005 0.34463 0.34471 0.34479 0.34519 0.34547 0.34566 0.34891 0.34898 0.36508 0.40645 0.41634 0.42044 0.42075 0.45245 0.45370 0.46022 0.46394 0.46537 0.46577 0.47224 0.47476 0.52266 0.59909 0.77113 -5.42725474e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.55790 2.55784 2.93438 2.56680 2.05046 2.60391 2.05045 2.60413 1.91263 1.91258 2.58048 2.07744 2.89364 7.27501 2.57991 2.07743 2.89363 2.77793 2.06930 2.77809 2.06932 2.33273 6.63485 2.63809 2.63571 2.06274 2.63831 3.98833 2.63557 2.06306 2.63422 2.06425 2.63421 2.06338 2.06398 1.81769 2.23223 2.23232 2.28230 1.85669 2.14418 2.28234 1.85658 2.14426 1.94687 2.13452 2.20084 1.94685 2.13451 2.20101 2.03286 2.07806 1.85878 2.17224 1.71842 2.03295 2.07819 2.17204 2.14661 2.14093 1.99565 2.14668 2.14107 1.99542 2.06230 2.11039 2.11048 2.11344 2.11425 1.43435 2.05453 1.65658 2.08586 2.10136 2.09596 2.10143 2.08874 2.09301 2.08719 2.10013 2.09587 2.10065 2.08533 2.09720 2.08926 2.09699 2.09693 2.10198 2.08368 2.09753 3.22198 2.89958 3.47500 3.20192 0.01288 3.10987 -3.08455 0.01244 -0.01264 -3.11325 3.08478 -0.01582 -0.00053 3.09262 1.50373 -3.08785 0.00531 -1.58359 0.00028 3.13808 -3.13744 0.00036 -0.00848 -3.10341 3.13660 0.04166 0.00787 3.10658 -3.13714 -0.03844 3.13534 -0.00243 0.00022 -3.13756 1.23998 -1.89780 3.09693 0.00217 -0.03764 -3.13240 0.25055 -3.13328 -1.82143 1.07792 -3.13503 0.00207 0.00068 3.13778 -3.09735 -0.00261 -1.63431 0.03786 3.13260 1.50089 -0.00220 -3.14036 3.13587 -0.00230 0.00172 3.13989 -3.13572 0.00244 -3.13539 0.01615 1.04719 -2.08445 -2.18176 -0.00014 -3.14158 3.14137 -0.00007 0.00002 3.14156 -3.14149 0.00005 0.00016 -3.14123 -3.14158 0.00021 -0.00007 -3.14155 3.14132 -0.00015 -0.00004 -3.14152 3.14143 -0.00005 0.00007 -3.14147 3.14155 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -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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-0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00089 -0.00083 -0.00089 -0.00083 0.00068 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.55789 2.55784 2.93437 2.56680 2.05046 2.60391 2.05045 2.60413 1.91263 1.91258 2.58048 2.07744 2.89365 7.27565 2.57991 2.07743 2.89362 2.77793 2.06930 2.77808 2.06932 2.33273 6.63516 2.63809 2.63571 2.06274 2.63831 3.98833 2.63557 2.06306 2.63422 2.06425 2.63421 2.06338 2.06398 1.81769 2.23221 2.23233 2.28230 1.85669 2.14418 2.28235 1.85658 2.14426 1.94686 2.13451 2.20084 1.94685 2.13451 2.20100 2.03286 2.07806 1.85891 2.17225 1.71837 2.03295 2.07819 2.17204 2.14661 2.14093 1.99564 2.14669 2.14107 1.99542 2.06230 2.11040 2.11048 2.11342 2.11427 1.43421 2.05453 1.65658 2.08586 2.10136 2.09596 2.10143 2.08875 2.09300 2.08719 2.10012 2.09587 2.10065 2.08533 2.09721 2.08926 2.09699 2.09693 2.10198 2.08368 2.09753 3.22175 2.89939 3.47519 3.20213 0.01288 3.10988 -3.08453 0.01247 -0.01265 -3.11321 3.08476 -0.01580 -0.00041 3.09274 1.50393 -3.08770 0.00545 -1.58336 0.00028 3.13809 -3.13746 0.00035 -0.00848 -3.10342 3.13659 0.04165 0.00788 3.10654 -3.13712 -0.03847 3.13530 -0.00246 0.00022 -3.13755 1.23992 -1.89784 3.09695 0.00220 -0.03758 -3.13233 0.24987 -3.13404 -1.82212 1.07716 -3.13504 0.00206 0.00069 3.13779 -3.09738 -0.00265 -1.63450 0.03785 3.13258 1.50073 -0.00222 -3.14038 3.13583 -0.00232 0.00174 3.13989 -3.13571 0.00245 -3.13629 0.01532 1.04630 -2.08528 -2.18109 -0.00015 -3.14158 3.14136 -0.00007 0.00003 3.14156 -3.14148 0.00005 0.00018 -3.14122 -3.14158 0.00021 -0.00008 -3.14156 3.14132 -0.00016 -0.00005 -3.14153 3.14143 -0.00005 0.00007 -3.14146 3.14155 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.003288 0.000717 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.888095e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 6 8 10 10 10 10 11 11 11 12 12 14 14 16 19 21 21 21 22 22 23 23 24 24 25 25 26 6 8 19 3 4 6 5 8 7 9 12 13 19 32 14 15 19 16 17 16 18 20 32 22 26 27 23 32 24 28 25 29 26 30 31 1.3536 1.3536 1.5528 1.3583 1.0851 1.3779 1.0851 1.378 1.0121 1.0121 1.3655 1.0993 1.5312 3.8498 1.3652 1.0993 1.5312 1.47 1.095 1.4701 1.095 1.2344 3.511 1.396 1.3948 1.0916 1.3961 2.1105 1.3947 1.0917 1.394 1.0924 1.394 1.0919 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 12 13 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 1 10 11 22 22 26 21 21 23 22 22 24 23 23 25 24 24 26 21 21 25 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 32 19 32 15 19 19 16 17 17 16 18 18 14 20 20 10 11 32 11 32 26 27 27 23 32 32 24 28 28 25 29 29 26 30 30 25 31 31 104.1462 127.8973 127.9024 130.7664 106.3804 122.8527 130.7685 106.3743 122.8568 111.5472 122.2987 126.0986 111.5463 122.2981 126.1087 116.4743 119.0641 106.5005 124.4605 98.4581 116.4793 119.0713 124.4485 122.9915 122.6661 114.3421 122.9959 122.6745 114.3291 118.1612 120.9166 120.9219 121.0911 121.1376 82.1822 117.7157 94.9153 119.511 120.3991 120.0899 120.4033 119.6759 119.9208 119.5871 120.3284 120.0845 120.3584 119.4806 120.161 119.7058 120.1487 120.1455 120.4344 119.3861 120.1796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 A57 A58 10 19 10 32 32 32 22 22 22 5 5 5 -1 -1 -2 184.606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.1339 199.1026 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 8 8 19 19 6 6 19 19 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 19 19 32 32 12 12 13 13 12 12 13 13 15 15 19 19 14 14 14 15 15 15 10 10 17 17 11 11 18 18 1 1 11 11 22 26 26 27 27 22 22 27 27 21 21 32 32 22 22 28 28 23 23 29 29 24 24 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 6 6 6 6 8 8 8 8 19 19 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 12 12 19 19 19 19 22 22 22 22 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 22 22 22 22 32 22 22 22 22 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 2 7 2 7 3 9 3 9 10 11 32 10 11 32 5 8 5 8 1 7 1 7 1 9 1 9 16 17 16 17 16 17 1 11 1 11 21 23 21 23 16 18 16 18 1 10 32 1 10 32 14 20 14 20 12 20 12 20 21 23 21 23 10 23 32 23 32 25 31 25 31 24 28 24 28 25 29 25 29 26 30 26 30 21 31 21 0.7379 178.1825 -176.7319 0.7127 -0.7245 -178.3759 176.7451 -0.9063 -0.0306 177.1943 86.1573 -176.9207 0.3042 -90.7328 0.0162 179.7989 -179.7623 0.0204 -0.4858 -177.8125 179.7139 2.3872 0.451 177.9937 -179.745 -2.2022 179.6418 -0.1394 0.0125 -179.7687 71.0454 -108.7358 177.4411 0.1242 -2.1565 -179.4734 14.3557 -179.5239 -104.3604 61.76 -179.6242 0.1185 0.0387 179.7814 -177.4652 -0.1495 -93.6393 2.1689 179.4846 85.9948 -0.1259 -179.9296 179.6719 -0.1318 0.0985 179.9022 -179.6638 0.14 -179.6449 0.9254 59.9994 -119.4304 -125.0058 -0.0077 -179.9992 179.9872 -0.0042 0.0011 179.9979 -179.9938 0.0029 0.0093 -179.9794 -179.9993 0.012 -0.0042 -179.9975 179.9845 -0.0088 -0.0023 -179.9961 179.9909 -0.0028 0.0039 -179.9928 179.9976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0203822279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.8780699999999 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6.865058 7.092844 7.026855 7.223586 7.411423 7.552342 6.542748 7.826445 0.000000 5.442433 5.890826 5.933263 6.340248 6.420783 5.587377 5.744369 5.657033 5.874592 5.885458 5.972508 6.437938 6.026072 6.514959 6.175368 6.767574 6.965888 7.087498 5.581023 7.557407 1.396015 0.000000 5.733335 5.655641 5.696333 5.934624 6.013834 5.673667 5.910962 5.736845 6.027899 6.662968 6.734721 7.413038 6.696670 7.475425 6.822129 7.832538 7.985426 8.084478 6.220366 8.720970 2.422971 1.396134 0.000000 7.108727 6.866956 6.906386 7.029077 7.107797 6.989889 7.201723 7.050248 7.314900 8.018962 8.089366 8.725507 8.015358 8.788099 8.139228 9.127979 9.244301 9.345345 7.612833 9.958486 2.791268 2.411876 1.394684 0.000000 8.057710 8.060896 8.101919 8.276343 8.358009 8.032433 8.174435 8.096586 8.296087 8.630506 8.709845 9.157930 8.668099 9.230282 8.807045 9.477095 9.590377 9.708465 8.347740 10.170778 2.420371 2.788566 2.419396 1.393972 0.000000 7.846734 8.220514 8.263086 8.564798 8.648305 7.964902 8.048256 8.033364 8.178730 8.040026 8.129355 8.383580 8.155653 8.466489 8.310494 8.613592 8.755578 8.891153 7.876902 9.189127 1.394758 2.410904 2.789638 2.410835 1.393962 0.000000 6.758889 7.674293 7.716659 8.212309 8.293201 7.095503 7.117386 7.166876 7.253958 6.431791 6.534188 6.540249 6.687019 6.637687 6.860037 6.654359 6.875245 7.033316 6.416012 7.120486 1.091554 2.163913 3.413555 3.882818 3.408722 2.159497 0.000000 5.088924 4.723120 4.761852 4.954031 5.029441 4.921011 5.245997 4.978917 5.350915 6.382677 6.442786 7.295554 6.374246 7.346391 6.480020 7.784316 7.936994 8.016985 5.815277 8.777944 3.413218 2.163411 1.091722 2.159513 3.408145 3.881358 4.316824 0.000000 7.567922 7.016090 7.052456 7.050337 7.124320 7.335837 7.588157 7.390042 7.689650 8.725531 8.787088 9.534162 8.667111 9.588644 8.776140 9.984193 10.078833 10.167031 8.249563 10.871552 3.883611 3.400003 2.153575 1.092353 2.160209 3.403053 4.975164 2.479526 0.000000 9.109900 9.004086 9.044319 9.155319 9.236218 9.044279 9.181760 9.106706 9.300555 9.712122 9.789560 10.232987 9.724958 10.304108 9.861044 10.549191 10.640722 10.757644 9.434618 11.216968 3.409542 3.880457 3.408851 2.159695 1.091891 2.159653 4.309391 4.309266 2.491201 0.000000 8.774627 9.258466 9.301315 9.617855 9.702165 8.936951 8.980380 9.006129 9.112936 8.759748 8.852453 8.968734 8.897604 9.056365 9.058135 9.130550 9.265730 9.410549 8.680999 9.584103 2.152505 3.398508 3.881834 3.403045 2.160279 1.092209 2.477966 4.973557 4.308742 2.491374 0.000000 3.640772 4.707332 4.747508 5.399800 5.471334 4.046896 4.214077 4.119522 4.347478 3.849770 3.948823 4.435270 4.156230 4.518587 4.317094 4.776239 5.095414 5.219324 3.511011 5.689102 3.052969 2.110532 3.056643 4.370123 4.899096 4.367100 3.123419 3.128496 5.208967 5.990986 5.204108 0.000000 C14H13BIN2O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.8780699999999 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;25,24,26,23,21,22,32/E:(1,2)(3,4)(5,6)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3C3C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s22;s23;s24;s21s25;s21;s23;s24;s25;s26;s22;/rC:2.1028,-1.8596,-.0075;1.196,-3.8121,-.6906;1.24,-3.835,.6668;.8347,-4.549,-1.4003;.9248,-4.5959,1.3732;1.7324,-2.6029,-1.0764;1.8151,-2.2631,-2.0262;1.8012,-2.6386,1.0576;1.9479,-2.3317,2.0108;2.8993,.3508,-1.308;2.99,.3057,1.3112;3.3596,1.6352,-1.2522;2.7051,-.0571,-2.3101;3.4472,1.5914,1.2682;2.8651,-.1369,2.3097;3.6585,2.3243,.0114;3.5337,2.2401,-2.1483;3.6838,2.1652,2.1703;2.68,-.4181,-.002;4.072,3.4874,.0172;-3.5321,1.6354,.0053;-2.837,.4248,.0064;-3.5293,-.7875,.0231;-4.9239,-.7839,.0385;-5.6254,.4208,.0373;-4.9268,1.6269,.0208;-2.9908,2.5832,-.0075;-2.9845,-1.7335,.0243;-5.4639,-1.7334,.0515;-6.7172,.4196,.0495;-5.4686,2.5753,.0199;-.7266,.4316,-.0169; 0.4030885 0.1730332 0.1307459 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= 355 355 355 355 355 MxSgAt= 32 MxSgA2= 32. 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= 358 358 358 358 358 MxSgAt= 32 MxSgA2= 32. 1 0.7984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C H H N H N H C C C H C H C H H B O C C C C C C H H H H H I 13 13 13 1 1 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 13 13 13 13 13 13 1 1 1 1 1 127 0.05478 0.00488 -0.00361 -0.00039 0.00012 0.13193 0.00220 0.02335 0.00240 -0.03175 -0.02873 0.03315 0.00153 0.02871 0.00127 -0.03360 -0.00295 -0.00251 0.05164 0.08389 0.00084 0.00900 -0.00053 0.00017 -0.00008 0.00078 0.00009 0.00003 0.00001 0.00001 0.00003 0.00003 61.58046 5.48336 -4.05943 -1.75903 0.52788 42.62625 9.81376 7.54313 10.71755 -35.68933 -32.30077 37.26317 6.82487 32.27759 5.66541 -37.76754 -13.19247 -11.22009 74.07266 -50.85566 0.93918 10.11843 -0.59304 0.19492 -0.08633 0.87299 0.42284 0.14559 0.05158 0.02528 0.14153 0.02323 21.97344 1.95660 -1.44851 -0.62767 0.18836 15.21011 3.50179 2.69158 3.82429 -12.73484 -11.52572 13.29643 2.43528 11.51745 2.02156 -13.47640 -4.70740 -4.00361 26.43097 -18.14657 0.33512 3.61051 -0.21161 0.06955 -0.03080 0.31150 0.15088 0.05195 0.01840 0.00902 0.05050 0.00829 20.54103 1.82905 -1.35408 -0.58675 0.17608 14.21859 3.27352 2.51612 3.57499 -11.90468 -10.77438 12.42966 2.27653 10.76664 1.88978 -12.59790 -4.40054 -3.74262 24.70798 -16.96362 0.31328 3.37514 -0.19782 0.06502 -0.02880 0.29120 0.14104 0.04856 0.01720 0.00843 0.04721 0.00775 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 0.009649 -0.005283 -0.003874 0.000557 -0.002078 -0.028918 -0.003662 -0.074258 0.014405 -0.107770 -0.094253 0.199220 -0.003745 0.168853 -0.004068 -0.068093 -0.002306 -0.002686 0.116975 0.895196 0.001087 0.011169 0.000916 0.000625 0.000660 0.001109 0.000655 0.000942 0.000386 0.000305 0.000408 -0.002159 -0.090404 0.021428 0.003999 0.003038 0.003493 -0.008107 -0.008653 -0.125260 -0.011728 0.064290 0.057239 -0.103880 0.006848 -0.087012 0.004218 0.047272 -0.004464 -0.006262 -0.044530 -0.456939 -0.000657 -0.005916 0.000410 -0.000323 -0.000161 -0.000622 -0.000153 -0.000272 -0.000130 -0.000128 -0.000167 0.004097 0.080755 -0.016145 -0.000125 -0.003596 -0.001415 0.037026 0.012315 0.199518 -0.002677 0.043479 0.037014 -0.095340 -0.003103 -0.081840 -0.000149 0.020821 0.006770 0.008948 -0.072444 -0.438256 -0.000430 -0.005254 -0.001327 -0.000302 -0.000499 -0.000487 -0.000502 -0.000669 -0.000256 -0.000177 -0.000240 -0.001938 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 0.092782 0.014520 0.004158 -0.003109 0.000820 0.124963 0.002034 0.023756 0.001955 -0.016618 0.017460 0.006648 -0.001120 0.023826 0.001156 0.001957 -0.001305 0.001015 -0.072602 0.035356 -0.000421 0.001510 0.000474 0.000203 0.000139 0.000056 -0.000217 0.000481 0.000208 0.000059 -0.000104 0.000984 0.181407 0.003144 0.004620 -0.000558 -0.000536 0.142178 -0.010375 0.139123 -0.011577 0.031623 0.049983 -0.032258 0.001169 -0.020124 0.000544 0.001906 0.001234 -0.000088 -0.042805 -0.167389 -0.001420 -0.001524 -0.000089 0.000114 -0.000127 -0.000110 -0.000252 0.000345 0.000078 -0.000034 -0.000143 0.000005 0.113405 0.015778 0.003327 0.001022 -0.002297 0.154376 -0.001300 0.057896 -0.001014 0.001781 0.001578 -0.002705 -0.006696 -0.001866 0.007443 0.002047 -0.011470 0.007677 0.006408 -0.004128 0.000987 -0.000762 0.000196 -0.000095 0.000222 -0.000124 0.000257 0.000191 0.000039 0.000010 0.000050 -0.000484 -0.1895 0.9309 -0.3122 0.7833 -0.0484 -0.6198 0.5921 0.362 0.72 -0.1473 -0.1396 0.287 -19.769 -18.738 38.506 -7.054 -6.686 13.74 -6.594 -6.25 12.844 1 C 13 0.1584 -0.3819 0.9105 0.9192 -0.2797 -0.2773 0.3606 0.8809 0.3067 -0.0222 -0.0106 0.0329 -2.981 -1.429 4.41 -1.064 -0.51 1.574 -0.994 -0.477 1.471 2 C 13 0.8622 -0.178 -0.4743 0.2626 -0.6435 0.719 0.4332 0.7444 0.5081 -0.0073 -0.0014 0.0087 -0.976 -0.19 1.166 -0.348 -0.068 0.416 -0.326 -0.063 0.389 3 C 13 0.031 -0.1349 0.9904 0.8316 0.5532 0.0493 -0.5545 0.822 0.1293 -0.0038 -0.0015 0.0053 -2.002 -0.824 2.826 -0.714 -0.294 1.008 -0.668 -0.275 0.943 4 H 1 0.6023 0.2134 0.7692 0.7853 -0.3318 -0.5227 0.1437 0.9189 -0.3675 -0.0025 -0.0021 0.0045 -1.319 -1.103 2.422 -0.471 -0.394 0.864 -0.44 -0.368 0.808 5 H 1 0.7453 -0.6665 -0.0169 -0.4214 -0.4905 0.7628 0.5167 0.5613 0.6465 -0.1439 -0.1408 0.2847 -5.55 -5.43 10.981 -1.98 -1.938 3.918 -1.851 -1.811 3.663 6 N 14 -0.6521 0.7117 -0.2612 0.6149 0.698 0.3669 -0.4435 -0.0786 0.8928 -0.01 -0.0075 0.0176 -5.357 -4.025 9.382 -1.911 -1.436 3.348 -1.787 -1.343 3.129 7 H 1 0.0906 0.9743 -0.2061 0.9199 -0.1612 -0.3574 0.3814 0.1572 0.9109 -0.1353 -0.1325 0.2678 -5.218 -5.109 10.327 -1.862 -1.823 3.685 -1.741 -1.704 3.445 8 N 14 -0.0578 0.9976 0.0372 0.4512 -0.0071 0.8924 0.8905 0.0684 -0.4497 -0.0119 -0.0085 0.0204 -6.338 -4.547 10.886 -2.262 -1.623 3.884 -2.114 -1.517 3.631 9 H 1 0.9765 0.0921 -0.1951 0.1866 0.0931 0.978 -0.1082 0.9914 -0.0737 -0.1157 0.0497 0.066 -15.52 6.667 8.853 -5.538 2.379 3.159 -5.177 2.224 2.953 10 C 13 0.9446 -0.0942 -0.3145 0.2056 -0.5773 0.7902 0.256 0.8111 0.5259 -0.1126 0.0489 0.0638 -15.115 6.557 8.558 -5.393 2.34 3.054 -5.042 2.187 2.855 11 C 13 0.0132 0.9476 0.3192 0.1093 -0.3187 0.9415 0.9939 0.0225 -0.1077 -0.1047 -0.0982 0.2029 -14.05 -13.173 27.223 -5.013 -4.701 9.714 -4.686 -4.394 9.081 12 C 13 -0.1968 0.4244 0.8838 0.9745 0.1835 0.1289 -0.1075 0.8867 -0.4497 -0.0066 -0.0038 0.0104 -3.51 -2.028 5.538 -1.252 -0.724 1.976 -1.171 -0.677 1.847 13 H 1 -0.0918 0.9958 0.0013 0.079 0.006 0.9969 0.9926 0.0916 -0.0792 -0.0892 -0.0834 0.1727 -11.971 -11.198 23.169 -4.272 -3.996 8.267 -3.993 -3.735 7.728 14 C 13 0.1594 -0.6019 0.7825 0.9832 0.0251 -0.1809 0.0893 0.7982 0.5958 -0.0058 -0.0041 0.0099 -3.075 -2.208 5.284 -1.097 -0.788 1.885 -1.026 -0.737 1.762 15 H 1 0.9996 -0.0166 -0.021 0.0197 -0.0782 0.9967 0.0182 0.9968 0.0779 -0.0682 0.0207 0.0475 -9.147 2.777 6.37 -3.264 0.991 2.273 -3.051 0.926 2.125 16 C 13 0.0492 0.8492 0.5257 0.9932 0.0139 -0.1155 0.1053 -0.5279 0.8428 -0.0116 -0.0025 0.0141 -6.211 -1.317 7.528 -2.216 -0.47 2.686 -2.072 -0.439 2.511 17 H 1 -0.1391 0.9148 -0.3793 0.9901 0.1204 -0.0728 0.0209 0.3857 0.9224 -0.0096 -0.0026 0.0122 -5.122 -1.364 6.486 -1.828 -0.487 2.314 -1.709 -0.455 2.163 18 H 1 0.3367 0.4579 0.8228 0.199 0.8194 -0.5375 0.9204 -0.3447 -0.1847 -0.0864 -0.0664 0.1528 -14.792 -11.363 26.154 -5.278 -4.054 9.333 -4.934 -3.79 8.724 19 B 11 0.1253 -0.2067 0.9704 2.0E-4 0.9781 0.2083 0.9921 0.0259 -0.1226 -0.459 -0.4578 0.9168 33.213 33.127 -66.34 11.851 11.82 -23.672 11.079 11.05 -22.129 20 O 17 0.2956 -0.5794 0.7595 0.5386 0.7577 0.3684 0.789 -0.3002 -0.5361 -0.0017 -5.0E-4 0.0022 -0.233 -0.064 0.297 -0.083 -0.023 0.106 -0.078 -0.021 0.099 21 C 13 -0.0285 0.8549 0.5179 0.1276 -0.5108 0.8502 0.9914 0.0903 -0.0945 -0.0064 -0.005 0.0115 -0.863 -0.674 1.537 -0.308 -0.241 0.548 -0.288 -0.225 0.513 22 C 13 0.065 -0.1269 0.9898 -0.5119 0.8472 0.1422 0.8566 0.516 0.0099 -0.0014 2.0E-4 0.0012 -0.182 0.021 0.161 -0.065 0.008 0.058 -0.061 0.007 0.054 23 C 13 -0.2074 0.7584 0.618 0.0452 -0.6236 0.7804 0.9772 0.1898 0.0951 -5.0E-4 -2.0E-4 7.0E-4 -0.061 -0.029 0.091 -0.022 -0.011 0.032 -0.02 -0.01 0.03 24 C 13 0.1355 -0.4538 0.8807 -0.0875 0.88 0.4669 0.9869 0.1403 -0.0796 -6.0E-4 -1.0E-4 7.0E-4 -0.085 -0.008 0.093 -0.03 -0.003 0.033 -0.028 -0.003 0.031 25 C 13 0.0047 0.8585 0.5128 0.0801 -0.5115 0.8555 0.9968 0.0371 -0.0712 -7.0E-4 -4.0E-4 0.0011 -0.093 -0.057 0.15 -0.033 -0.02 0.054 -0.031 -0.019 0.05 26 C 13 0.1041 -0.4202 0.9014 0.3527 0.8631 0.3616 0.9299 -0.2803 -0.2381 -7.0E-4 -1.0E-4 8.0E-4 -0.347 -0.072 0.419 -0.124 -0.026 0.149 -0.116 -0.024 0.14 27 H 1 -0.1225 -0.253 0.9597 -0.3684 0.9095 0.1927 0.9216 0.3299 0.2047 -8.0E-4 -4.0E-4 0.0012 -0.407 -0.228 0.635 -0.145 -0.081 0.227 -0.136 -0.076 0.212 28 H 1 -0.0561 -0.1921 0.9798 -0.348 0.9235 0.1612 0.9358 0.3319 0.1187 -3.0E-4 -2.0E-4 5.0E-4 -0.143 -0.108 0.251 -0.051 -0.038 0.089 -0.048 -0.036 0.084 29 H 1 0.0996 -0.2734 0.9567 -0.1076 0.9529 0.2835 0.9892 0.1312 -0.0655 -2.0E-4 -1.0E-4 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-1047.85597507091 -0.000009716845 -1047.85597591324 -0.000000842331 -1047.85597594640 -0.000000033156 -1047.85597594834 -0.000000001941 -1047.85597594882 -0.000000000477 -1047.85597594883 -0.000000000015 -1047.85597594885 -0.000000000017 -1047.85597595 8 0.7961 8.556873815167e+02 -5.274682045095e+03 1.919534426867e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572591534 LenY= 1572459324 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. 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-7.72726093e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3158 -11.0513 -0.0196 12.2633 -145.1536 -120.4868 -121.4760 -28.2931 0.3035 -0.3581 -16.1148 8.5520 7.5628 -28.2931 0.3035 -0.3581 -239.8019 -136.8007 -1.3368 -87.6581 -69.6654 2.5846 29.4733 -25.0935 0.3298 -1.8619 -7361.3390 -2750.4568 -515.2514 -369.1433 -0.1417 -381.7447 -7.6183 5.4941 -0.8694 -1939.4075 -1357.5163 -474.7501 -6.3359 4.2252 -25.3363 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1047.8559759 0.796093 0. 0.751327 6.661E-9 1.259E-6 0.3696983,-5.9468961,5.5771978,-22.7133893,0.6501416,0.8786169 C01 [X(C14H13B1I1N2O1)] 0.8310856 4.7483721 -0.2014807 0.000000365 0.000000588 -0.000001243 -0.000001077 -0.000000681 0.000001982 0.000000354 0.000000589 -0.000000421 0.000000833 0.000000076 0.000000016 0.000000470 0.000000265 0.000000036 0.000000086 -0.000000977 0.000000625 0.000000318 -0.000000187 0.000000321 0.000000006 0.000000653 -0.000001837 0.000000897 0.000000254 -0.000000602 -0.000004644 -0.000000698 -0.000003358 0.000002496 -0.000003152 -0.000000834 0.000000951 -0.000000052 0.000000935 0.000001186 0.000000321 -0.000000354 -0.000000528 -0.000000069 -0.000000187 0.000000068 0.000000711 -0.000000315 -0.000000537 0.000001439 -0.000000598 -0.000000242 0.000000383 0.000000223 -0.000000293 0.000000778 0.000000071 -0.000004194 0.000004627 0.000001407 -0.000000416 0.000000676 0.000000516 -0.000000659 0.000000002 0.000000780 -0.000001241 -0.000000980 -0.000002040 0.000001190 0.000000120 0.000000255 -0.000000378 -0.000000433 0.000000289 0.000000218 -0.000001665 0.000000045 0.000001116 0.000000894 0.000000103 -0.000000074 -0.000000381 0.000000392 0.000000512 -0.000000156 0.000000347 0.000000075 -0.000000501 -0.000000035 0.000000179 -0.000000806 0.000000203 -0.000000089 -0.000000764 0.000000212 0.000003055 -0.000000873 0.000003066 349.8780699999999 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;25,24,26,23,21,22,32/E:(1,2)(3,4)(5,6)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3C3C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s22;s23;s24;s21s25;s21;s23;s24;s25;s26;s22;/rC:-2.5613,1.2025,.072;-2.2262,3.2995,-.6968;-2.2609,3.3625,.6595;-2.0859,4.0786,-1.439;-2.1571,4.2074,1.3325;-2.4177,1.9761,-1.0294;-2.4146,1.5898,-1.9649;-2.4718,2.075,1.103;-2.5199,1.7772,2.0691;-2.7405,-1.19,-1.1343;-2.8133,-1.0692,1.483;-2.8338,-2.548,-1.0246;-2.6746,-.7841,-2.1538;-2.9043,-2.4313,1.494;-2.8032,-.5707,2.4628;-2.9214,-3.2424,.268;-2.8461,-3.2118,-1.8954;-2.9669,-3.0122,2.4202;-2.725,-.3402,.1393;-3.0032,-4.473,.3226;3.8111,-.6305,.0912;2.8132,.3454,.0645;3.1503,1.6997,.0249;4.4935,2.0749,.0119;5.4958,1.1066,.0383;5.1511,-.2435,.0779;3.5476,-1.6893,.1224;2.3689,2.4619,.0043;4.7552,3.135,-.0191;6.5463,1.4042,.0281;5.9301,-1.0087,.099;.784,-.2343,.0844; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 90 C1[X(C14H13BIN2O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.8780699999999 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;25,24,26,23,21,22,32/E:(1,2)(3,4)(5,6)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3C3C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s22;s23;s24;s21s25;s21;s23;s24;s25;s26;s22;/rC:-2.5613,1.2025,.072;-2.2262,3.2995,-.6968;-2.2609,3.3625,.6595;-2.0859,4.0786,-1.439;-2.1571,4.2074,1.3325;-2.4177,1.9761,-1.0294;-2.4146,1.5898,-1.9649;-2.4718,2.075,1.103;-2.5199,1.7772,2.0691;-2.7405,-1.19,-1.1343;-2.8133,-1.0692,1.483;-2.8338,-2.548,-1.0246;-2.6746,-.7841,-2.1538;-2.9043,-2.4313,1.494;-2.8032,-.5707,2.4628;-2.9214,-3.2424,.268;-2.8461,-3.2118,-1.8954;-2.9669,-3.0122,2.4202;-2.725,-.3402,.1393;-3.0032,-4.473,.3226;3.8111,-.6305,.0912;2.8132,.3454,.0645;3.1503,1.6997,.0249;4.4935,2.0749,.0119;5.4958,1.1066,.0383;5.1511,-.2435,.0779;3.5476,-1.6893,.1224;2.3689,2.4619,.0043;4.7552,3.135,-.0191;6.5463,1.4042,.0281;5.9301,-1.0087,.099;.784,-.2343,.0844; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 12 12 12 12 12 12 1 1 1 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 0 0 0 0 0 0 1 1 1 1 1 5 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "22_PhI_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 6 8 10 10 10 10 11 11 11 12 12 14 14 16 19 21 21 21 22 22 23 23 24 24 25 25 26 6 8 19 3 4 6 5 8 7 9 12 13 19 32 14 15 19 16 17 16 18 20 32 22 26 27 23 32 24 28 25 29 26 30 31 1.3536 1.3536 1.5528 1.3583 1.0851 1.3779 1.0851 1.378 1.0121 1.0121 1.3655 1.0993 1.5312 3.8498 1.3652 1.0993 1.5312 1.47 1.095 1.4701 1.095 1.2344 3.511 1.396 1.3948 1.0916 1.3961 2.1105 1.3947 1.0917 1.394 1.0924 1.394 1.0919 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 12 13 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 1 10 11 22 22 26 21 21 23 22 22 24 23 23 25 24 24 26 21 21 25 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 32 19 32 15 19 19 16 17 17 16 18 18 14 20 20 10 11 32 11 32 26 27 27 23 32 32 24 28 28 25 29 29 26 30 30 25 31 31 104.1462 127.8973 127.9024 130.7664 106.3804 122.8527 130.7685 106.3743 122.8568 111.5472 122.2987 126.0986 111.5463 122.2981 126.1087 116.4743 119.0641 106.5005 124.4605 98.4581 116.4793 119.0713 124.4485 122.9915 122.6661 114.3421 122.9959 122.6745 114.3291 118.1612 120.9166 120.9219 121.0911 121.1376 82.1822 117.7157 94.9153 119.511 120.3991 120.0899 120.4033 119.6759 119.9208 119.5871 120.3284 120.0845 120.3584 119.4806 120.161 119.7058 120.1487 120.1455 120.4344 119.3861 120.1796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A56 A57 A58 A59 10 19 10 19 32 32 32 32 22 22 22 22 5 5 5 5 -1 -1 -2 -2 184.606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.1339 199.1026 183.4564 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 8 8 19 19 6 6 19 19 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 19 19 32 32 12 12 13 13 12 12 13 13 15 15 19 19 14 14 14 15 15 15 10 10 17 17 11 11 18 18 1 1 11 11 22 26 26 27 27 22 22 27 27 21 21 32 32 22 22 28 28 23 23 29 29 24 24 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 6 6 6 6 8 8 8 8 19 19 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 12 12 19 19 19 19 22 22 22 22 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 22 22 22 22 32 22 22 22 22 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 2 7 2 7 3 9 3 9 10 11 32 10 11 32 5 8 5 8 1 7 1 7 1 9 1 9 16 17 16 17 16 17 1 11 1 11 21 23 21 23 16 18 16 18 1 10 32 1 10 32 14 20 14 20 12 20 12 20 21 23 21 23 10 23 32 23 32 25 31 25 31 24 28 24 28 25 29 25 29 26 30 26 30 21 31 21 31 0.7379 178.1825 -176.7319 0.7127 -0.7245 -178.3759 176.7451 -0.9063 -0.0306 177.1943 86.1573 -176.9207 0.3042 -90.7328 0.0162 179.7989 -179.7623 0.0204 -0.4858 -177.8125 179.7139 2.3872 0.451 177.9937 -179.745 -2.2022 179.6418 -0.1394 0.0125 -179.7687 71.0454 -108.7358 177.4411 0.1242 -2.1565 -179.4734 14.3557 -179.5239 -104.3604 61.76 -179.6242 0.1185 0.0387 179.7814 -177.4652 -0.1495 -93.6393 2.1689 179.4846 85.9948 -0.1259 -179.9296 179.6719 -0.1318 0.0985 179.9022 -179.6638 0.14 -179.6449 0.9254 59.9994 -119.4304 -125.0058 -0.0077 -179.9992 179.9872 -0.0042 0.0011 179.9979 -179.9938 0.0029 0.0093 -179.9794 -179.9993 0.012 -0.0042 -179.9975 179.9845 -0.0088 -0.0023 -179.9961 179.9909 -0.0028 0.0039 -179.9928 179.9976 0.0009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00000 0.00015 0.00082 0.00182 0.00209 0.00523 0.00763 0.00806 0.00808 0.00904 0.01000 0.01261 0.01402 0.01410 0.01476 0.01531 0.01570 0.01793 0.01820 0.01827 0.01964 0.02041 0.02062 0.02213 0.02414 0.02545 0.02758 0.02982 0.03023 0.04076 0.04339 0.05299 0.05402 0.06978 0.09647 0.09906 0.10411 0.10579 0.10713 0.10989 0.11261 0.11394 0.11443 0.11705 0.12201 0.12494 0.12580 0.13452 0.14250 0.14411 0.16374 0.19153 0.19285 0.19332 0.21524 0.22344 0.22802 0.23722 0.23936 0.25437 0.27255 0.29078 0.30157 0.33318 0.34405 0.34583 0.35793 0.35993 0.36161 0.36370 0.36431 0.36571 0.36593 0.36736 0.38448 0.38591 0.41449 0.43252 0.43289 0.45651 0.45844 0.46910 0.48528 0.48545 0.49151 0.49217 0.52879 0.54814 0.58492 0.76979 Angle between NR and scaled steps= 0.32 degrees. Angle between quadratic step and forces= 64.29 degrees. 1 2 3 4 0.06084695 0.00227546 0.00000315 0.00000000 0.00110405 0.00020923 0.00020923 0.00020923 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.55790 2.55784 2.93438 2.56680 2.05046 2.60391 2.05045 2.60413 1.91263 1.91258 2.58048 2.07744 2.89364 7.27501 2.57991 2.07743 2.89363 2.77793 2.06930 2.77809 2.06932 2.33273 6.63485 2.63809 2.63571 2.06274 2.63831 3.98833 2.63557 2.06306 2.63422 2.06425 2.63421 2.06338 2.06398 1.81769 2.23223 2.23232 2.28230 1.85669 2.14418 2.28234 1.85658 2.14426 1.94687 2.13452 2.20084 1.94685 2.13451 2.20101 2.03286 2.07806 1.85878 2.17224 1.71842 2.03295 2.07819 2.17204 2.14661 2.14093 1.99565 2.14668 2.14107 1.99542 2.06230 2.11039 2.11048 2.11344 2.11425 1.43435 2.05453 1.65658 2.08586 2.10136 2.09596 2.10143 2.08874 2.09301 2.08719 2.10013 2.09587 2.10065 2.08533 2.09720 2.08926 2.09699 2.09693 2.10198 2.08368 2.09753 3.22198 2.89958 3.47500 3.20192 0.01288 3.10987 -3.08455 0.01244 -0.01264 -3.11325 3.08478 -0.01582 -0.00053 3.09262 1.50373 -3.08785 0.00531 -1.58359 0.00028 3.13808 -3.13744 0.00036 -0.00848 -3.10341 3.13660 0.04166 0.00787 3.10658 -3.13714 -0.03844 3.13534 -0.00243 0.00022 -3.13756 1.23998 -1.89780 3.09693 0.00217 -0.03764 -3.13240 0.25055 -3.13328 -1.82143 1.07792 -3.13503 0.00207 0.00068 3.13778 -3.09735 -0.00261 -1.63431 0.03786 3.13260 1.50089 -0.00220 -3.14036 3.13587 -0.00230 0.00172 3.13989 -3.13572 0.00244 -3.13539 0.01615 1.04719 -2.08445 -2.18176 -0.00014 -3.14158 3.14137 -0.00007 0.00002 3.14156 -3.14149 0.00005 0.00016 -3.14123 -3.14158 0.00021 -0.00007 -3.14155 3.14132 -0.00015 -0.00004 -3.14152 3.14143 -0.00005 0.00007 -3.14147 3.14155 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 -0.00004 -0.00002 -0.00000 0.00020 -0.00000 -0.00015 -0.00007 0.00003 -0.00065 -0.00003 -0.00002 0.16934 0.00048 -0.00002 0.00001 0.00022 0.00002 -0.00009 -0.00004 -0.00006 -0.01841 0.00002 0.00001 0.00001 -0.00001 0.00013 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00006 0.00003 -0.00001 -0.00009 0.00010 -0.00003 0.00011 -0.00008 -0.00002 0.00005 0.00015 -0.00002 0.00002 -0.00012 0.00013 0.00018 -0.01305 -0.00030 0.06923 -0.00008 -0.00008 0.00016 0.00001 0.00016 -0.00018 -0.00013 -0.00011 0.00024 0.00004 0.00005 -0.00009 0.00076 -0.00080 0.00315 -0.00002 -0.07538 0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00003 0.00003 0.00001 -0.00004 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00584 0.01739 0.02373 0.02743 -0.00041 0.00370 -0.00039 0.00373 -0.00006 0.00309 -0.00009 0.00306 -0.00517 -0.00658 0.08000 -0.00514 -0.00655 0.08003 -0.00044 -0.00040 -0.00075 -0.00071 0.00072 -0.00358 0.00044 -0.00386 0.00050 -0.00280 0.00053 -0.00276 -0.00044 0.00026 -0.00110 -0.00040 -0.07652 -0.07583 -0.00001 0.00138 -0.00073 0.00066 -0.00217 -0.02128 -0.02439 -0.04349 0.00021 0.00060 -0.00047 -0.00008 0.00074 -0.00060 -0.04069 0.00000 -0.00135 -0.04143 0.00003 0.00021 -0.00061 -0.00043 0.00081 0.00063 0.00045 0.00027 0.00674 -0.01506 -0.00546 -0.02727 0.13075 0.00032 0.00018 0.00040 0.00025 -0.00004 0.00002 -0.00011 -0.00006 -0.00039 -0.00073 -0.00025 -0.00058 0.00018 0.00001 0.00052 0.00034 0.00010 -0.00007 0.00027 0.00010 -0.00017 -0.00023 -0.00000 -0.00006 -0.00007 0.00004 -0.00006 -0.00001 -0.00000 0.00021 -0.00000 -0.00018 -0.00007 0.00003 -0.00068 -0.00003 0.00042 0.16888 0.00051 -0.00002 -0.00004 0.00026 0.00002 -0.00002 -0.00004 -0.00006 -0.01810 0.00004 0.00001 0.00001 0.00001 0.00012 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00004 0.00001 -0.00005 -0.00001 -0.00009 0.00010 -0.00000 0.00010 -0.00010 -0.00004 0.00006 0.00015 -0.00001 0.00001 -0.00013 0.00001 0.00012 -0.01287 -0.00013 0.06875 -0.00005 -0.00015 0.00019 -0.00003 0.00018 -0.00016 -0.00008 -0.00013 0.00022 0.00011 0.00002 -0.00013 0.00110 -0.00118 0.00338 0.00003 -0.07585 0.00006 -0.00005 -0.00002 -0.00013 -0.00001 0.00013 0.00008 -0.00002 -0.00007 0.00000 0.00000 -0.00000 -0.00003 0.00003 -0.00000 0.00001 -0.00001 0.00001 0.00532 0.01713 0.02208 0.02669 -0.00041 0.00370 -0.00039 0.00372 -0.00005 0.00309 -0.00007 0.00307 -0.00542 -0.00671 0.08038 -0.00540 -0.00669 0.08040 -0.00044 -0.00040 -0.00075 -0.00071 0.00072 -0.00358 0.00044 -0.00386 0.00049 -0.00279 0.00052 -0.00276 -0.00039 0.00026 -0.00111 -0.00046 -0.07622 -0.07558 -0.00004 0.00124 -0.00082 0.00046 -0.00231 -0.02064 -0.02482 -0.04315 0.00015 0.00058 -0.00057 -0.00013 0.00081 -0.00042 -0.04090 0.00002 -0.00120 -0.04168 0.00013 0.00022 -0.00046 -0.00038 0.00076 0.00068 0.00036 0.00028 0.00690 -0.01485 -0.00586 -0.02761 0.13152 0.00049 -0.00001 0.00054 0.00004 -0.00010 -0.00002 -0.00016 -0.00008 -0.00056 -0.00087 -0.00006 -0.00037 0.00025 0.00005 0.00056 0.00037 0.00013 -0.00008 0.00033 0.00011 -0.00020 -0.00028 0.00001 -0.00007 2.55783 2.55788 2.93432 2.56679 2.05045 2.60412 2.05045 2.60395 1.91256 1.91261 2.57980 2.07741 2.89406 7.44389 2.58042 2.07741 2.89359 2.77820 2.06932 2.77806 2.06928 2.33267 6.61675 2.63813 2.63572 2.06275 2.63832 3.98845 2.63557 2.06305 2.63421 2.06425 2.63418 2.06338 2.06398 1.81773 2.23224 2.23227 2.28230 1.85660 2.14428 2.28234 1.85669 2.14415 1.94683 2.13457 2.20099 1.94684 2.13451 2.20088 2.03287 2.07818 1.84591 2.17211 1.78717 2.03290 2.07804 2.17223 2.14658 2.14111 1.99549 2.14660 2.14094 1.99564 2.06241 2.11041 2.11036 2.11454 2.11307 1.43773 2.05455 1.58074 2.08593 2.10132 2.09594 2.10131 2.08873 2.09315 2.08727 2.10011 2.09580 2.10065 2.08533 2.09720 2.08923 2.09702 2.09693 2.10198 2.08367 2.09754 3.22730 2.91671 3.49707 3.22860 0.01247 3.11357 -3.08495 0.01616 -0.01270 -3.11016 3.08472 -0.01275 -0.00595 3.08591 1.58411 -3.09325 -0.00138 -1.50318 -0.00015 3.13768 -3.13819 -0.00035 -0.00776 -3.10700 3.13704 0.03780 0.00836 3.10379 -3.13662 -0.04119 3.13495 -0.00218 -0.00089 -3.13802 1.16375 -1.97338 3.09689 0.00341 -0.03846 -3.13194 0.24825 3.12927 -1.84626 1.03476 -3.13489 0.00265 0.00011 3.13764 -3.09655 -0.00302 -1.67522 0.03788 3.13140 1.45921 -0.00206 -3.14015 3.13541 -0.00268 0.00248 3.14057 -3.13536 0.00272 -3.12849 0.00130 1.04133 -2.11207 -2.05024 0.00035 -3.14159 -3.14127 -0.00003 -0.00008 3.14153 3.14154 -0.00003 -0.00040 3.14108 3.14155 -0.00016 0.00018 -3.14149 -3.14130 0.00021 0.00009 3.14158 -3.14142 0.00007 -0.00014 3.14143 3.14156 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.300560 0.062113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.173069e-06 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 6 8 10 10 10 10 11 11 11 12 12 14 14 16 19 21 21 21 22 22 23 23 24 24 25 25 26 6 8 19 3 4 6 5 8 7 9 12 13 19 32 14 15 19 16 17 16 18 20 32 22 26 27 23 32 24 28 25 29 26 30 31 1.3536 1.3536 1.5528 1.3583 1.0851 1.3779 1.0851 1.378 1.0121 1.0121 1.3655 1.0993 1.5312 3.8498 1.3652 1.0993 1.5312 1.47 1.095 1.4701 1.095 1.2344 3.511 1.396 1.3948 1.0916 1.3961 2.1105 1.3947 1.0917 1.394 1.0924 1.394 1.0919 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 12 13 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 1 10 11 22 22 26 21 21 23 22 22 24 23 23 25 24 24 26 21 21 25 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 32 19 32 15 19 19 16 17 17 16 18 18 14 20 20 10 11 32 11 32 26 27 27 23 32 32 24 28 28 25 29 29 26 30 30 25 31 31 104.1462 127.8973 127.9024 130.7664 106.3804 122.8527 130.7685 106.3743 122.8568 111.5472 122.2987 126.0986 111.5463 122.2981 126.1087 116.4743 119.0641 106.5005 124.4605 98.4581 116.4793 119.0713 124.4485 122.9915 122.6661 114.3421 122.9959 122.6745 114.3291 118.1612 120.9166 120.9219 121.0911 121.1376 82.1822 117.7157 94.9153 119.511 120.3991 120.0899 120.4033 119.6759 119.9208 119.5871 120.3284 120.0845 120.3584 119.4806 120.161 119.7058 120.1487 120.1455 120.4344 119.3861 120.1796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 A57 A58 10 19 10 32 32 32 22 22 22 5 5 5 -1 -1 -2 184.606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.1339 199.1026 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 8 8 19 19 6 6 19 19 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 19 19 32 32 12 12 13 13 12 12 13 13 15 15 19 19 14 14 14 15 15 15 10 10 17 17 11 11 18 18 1 1 11 11 22 26 26 27 27 22 22 27 27 21 21 32 32 22 22 28 28 23 23 29 29 24 24 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 6 6 6 6 8 8 8 8 19 19 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 12 12 19 19 19 19 22 22 22 22 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 22 22 22 22 32 22 22 22 22 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 2 7 2 7 3 9 3 9 10 11 32 10 11 32 5 8 5 8 1 7 1 7 1 9 1 9 16 17 16 17 16 17 1 11 1 11 21 23 21 23 16 18 16 18 1 10 32 1 10 32 14 20 14 20 12 20 12 20 21 23 21 23 10 23 32 23 32 25 31 25 31 24 28 24 28 25 29 25 29 26 30 26 30 21 31 21 0.7379 178.1825 -176.7319 0.7127 -0.7245 -178.3759 176.7451 -0.9063 -0.0306 177.1943 86.1573 -176.9207 0.3042 -90.7328 0.0162 179.7989 -179.7623 0.0204 -0.4858 -177.8125 179.7139 2.3872 0.451 177.9937 -179.745 -2.2022 179.6418 -0.1394 0.0125 -179.7687 71.0454 -108.7358 177.4411 0.1242 -2.1565 -179.4734 14.3557 180.4761 -104.3604 61.76 -179.6242 0.1185 0.0387 179.7814 -177.4652 -0.1495 -93.6393 2.1689 179.4846 85.9948 -0.1259 -179.9296 179.6719 -0.1318 0.0985 179.9022 -179.6638 0.14 -179.6449 0.9254 59.9994 -119.4304 -125.0058 -0.0077 -179.9992 -180.0128 -0.0042 0.0011 179.9979 180.0062 0.0029 0.0093 180.0206 180.0007 0.012 -0.0042 -179.9975 -180.0155 -0.0088 -0.0023 180.0039 -180.0091 -0.0028 0.0039 180.0072 179.9976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 363 A 343 A 343 608 363 75 74 1451.6252789871 32 32 32 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 -0.0210182247 0.000000 2.258514 0.000000 2.258572 1.358292 0.000000 3.283411 1.085056 2.224195 0.000000 3.283481 2.224212 1.085054 2.775353 0.000000 1.353582 1.377930 2.190730 2.167533 3.259583 0.000000 2.078613 2.136925 3.170772 2.564837 4.217873 1.012121 0.000000 1.353551 2.190735 1.378046 3.259598 2.167678 2.135374 3.106556 0.000000 2.078557 3.170831 2.137102 4.217957 2.565110 3.106568 4.039747 1.012094 0.000000 2.685452 4.540035 4.916695 5.317838 5.962996 3.184274 2.919550 3.967120 4.372114 0.000000 2.686061 4.917507 4.541289 5.963745 5.319305 3.967665 4.372354 3.185371 2.920888 2.621146 0.000000 3.916996 5.888077 6.172402 6.681446 7.186662 4.543148 4.263939 5.101883 5.327009 1.365532 2.911276 0.000000 2.985614 4.358869 5.028003 4.950055 6.110386 2.991495 2.395593 4.338474 4.941424 1.099332 3.650648 2.100391 0.000000 3.917184 6.172685 5.888897 7.186837 6.682552 5.101919 5.326678 4.543844 4.265027 2.911297 1.365231 2.522302 4.009081 0.000000 2.986378 5.029376 4.360739 6.111767 4.952246 4.339356 4.941995 2.993037 2.397486 3.650579 1.099330 4.009062 4.623339 2.100179 0.000000 4.463819 6.649170 6.649462 7.563665 7.564177 5.400944 5.347318 5.401309 5.348109 2.492329 2.492191 1.470019 3.459742 1.470099 3.459657 0.000000 4.841276 6.649657 7.077575 7.344084 8.120209 5.277097 4.821488 6.089364 6.380769 2.162846 4.000705 1.095025 2.447434 3.478574 5.096182 2.164954 0.000000 4.841681 7.078269 6.650968 8.120821 7.345796 6.089662 6.380629 5.278174 4.823028 4.000724 2.162668 3.478466 5.096193 1.095036 2.447359 2.164881 4.321850 0.000000 1.552805 3.767672 3.767772 4.735479 4.735628 2.612565 2.872135 2.612595 2.872199 1.531249 1.531243 2.498187 2.336292 2.498019 2.336160 2.911751 3.521510 3.521401 0.000000 5.698147 7.877450 7.877777 8.779126 8.779715 6.615211 6.506669 6.615625 6.507573 3.601290 3.601145 2.355728 4.455173 2.355860 4.455094 1.234428 2.556345 2.556297 4.146179 0.000000 6.630811 7.246698 7.289453 7.700128 7.782336 6.844612 6.922260 6.915115 7.056251 6.688696 6.783214 7.005506 6.865058 7.092844 7.026855 7.223586 7.411423 7.552342 6.542748 7.826445 0.000000 5.442433 5.890826 5.933263 6.340248 6.420783 5.587377 5.744369 5.657033 5.874592 5.885458 5.972508 6.437938 6.026072 6.514959 6.175368 6.767574 6.965888 7.087498 5.581023 7.557407 1.396015 0.000000 5.733335 5.655641 5.696333 5.934624 6.013834 5.673667 5.910962 5.736845 6.027899 6.662968 6.734721 7.413038 6.696670 7.475425 6.822129 7.832538 7.985426 8.084478 6.220366 8.720970 2.422971 1.396134 0.000000 7.108727 6.866956 6.906386 7.029077 7.107797 6.989889 7.201723 7.050248 7.314900 8.018962 8.089366 8.725507 8.015358 8.788099 8.139228 9.127979 9.244301 9.345345 7.612833 9.958486 2.791268 2.411876 1.394684 0.000000 8.057710 8.060896 8.101919 8.276343 8.358009 8.032433 8.174435 8.096586 8.296087 8.630506 8.709845 9.157930 8.668099 9.230282 8.807045 9.477095 9.590377 9.708465 8.347740 10.170778 2.420371 2.788566 2.419396 1.393972 0.000000 7.846734 8.220514 8.263086 8.564798 8.648305 7.964902 8.048256 8.033364 8.178730 8.040026 8.129355 8.383580 8.155653 8.466489 8.310494 8.613592 8.755578 8.891153 7.876902 9.189127 1.394758 2.410904 2.789638 2.410835 1.393962 0.000000 6.758889 7.674293 7.716659 8.212309 8.293201 7.095503 7.117386 7.166876 7.253958 6.431791 6.534188 6.540249 6.687019 6.637687 6.860037 6.654359 6.875245 7.033316 6.416012 7.120486 1.091554 2.163913 3.413555 3.882818 3.408722 2.159497 0.000000 5.088924 4.723120 4.761852 4.954031 5.029441 4.921011 5.245997 4.978917 5.350915 6.382677 6.442786 7.295554 6.374246 7.346391 6.480020 7.784316 7.936994 8.016985 5.815277 8.777944 3.413218 2.163411 1.091722 2.159513 3.408145 3.881358 4.316824 0.000000 7.567922 7.016090 7.052456 7.050337 7.124320 7.335837 7.588157 7.390042 7.689650 8.725531 8.787088 9.534162 8.667111 9.588644 8.776140 9.984193 10.078833 10.167031 8.249563 10.871552 3.883611 3.400003 2.153575 1.092353 2.160209 3.403053 4.975164 2.479526 0.000000 9.109900 9.004086 9.044319 9.155319 9.236218 9.044279 9.181760 9.106706 9.300555 9.712122 9.789560 10.232987 9.724958 10.304108 9.861044 10.549191 10.640722 10.757644 9.434618 11.216968 3.409542 3.880457 3.408851 2.159695 1.091891 2.159653 4.309391 4.309266 2.491201 0.000000 8.774627 9.258466 9.301315 9.617855 9.702165 8.936951 8.980380 9.006129 9.112936 8.759748 8.852453 8.968734 8.897604 9.056365 9.058135 9.130550 9.265730 9.410549 8.680999 9.584103 2.152505 3.398508 3.881834 3.403045 2.160279 1.092209 2.477966 4.973557 4.308742 2.491374 0.000000 3.640772 4.707332 4.747508 5.399800 5.471334 4.046896 4.214077 4.119522 4.347478 3.849770 3.948823 4.435270 4.156230 4.518587 4.317094 4.776239 5.095414 5.219324 3.511011 5.689102 3.052969 2.110532 3.056643 4.370123 4.899096 4.367100 3.123419 3.128496 5.208967 5.990986 5.204108 0.000000 C14H13BIN2O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.8780699999999 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;25,24,26,23,21,22,32/E:(1,2)(3,4)(5,6)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3C3C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s22;s23;s24;s21s25;s21;s23;s24;s25;s26;s22;/rC:2.1028,-1.8596,-.0075;1.196,-3.8121,-.6906;1.24,-3.835,.6668;.8347,-4.549,-1.4003;.9248,-4.5959,1.3732;1.7324,-2.6029,-1.0764;1.8151,-2.2631,-2.0262;1.8012,-2.6386,1.0576;1.9479,-2.3317,2.0108;2.8993,.3508,-1.308;2.99,.3057,1.3112;3.3596,1.6352,-1.2522;2.7051,-.0571,-2.3101;3.4472,1.5914,1.2682;2.8651,-.1369,2.3097;3.6585,2.3243,.0114;3.5337,2.2401,-2.1483;3.6838,2.1652,2.1703;2.68,-.4181,-.002;4.072,3.4874,.0172;-3.5321,1.6354,.0053;-2.837,.4248,.0064;-3.5293,-.7875,.0231;-4.9239,-.7839,.0385;-5.6254,.4208,.0373;-4.9268,1.6269,.0208;-2.9908,2.5832,-.0075;-2.9845,-1.7335,.0243;-5.4639,-1.7334,.0515;-6.7172,.4196,.0495;-5.4686,2.5753,.0199;-.7266,.4316,-.0169; 0.4030885 0.1730332 0.1307459 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= 358 358 358 358 358 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -1047.85597594886 -1047.85597595 1 0.7961 8.556873798335e+02 -5.274682041519e+03 1.919534424974e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572591534 LenY= 1572459324 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7961 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9663 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 4.04D-14 1.01D-09 XBig12= 3.28D+02 9.49D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 4.04D-14 1.01D-09 XBig12= 4.48D+01 1.24D+00. 96 vectors produced by pass 2 Test12= 4.04D-14 1.01D-09 XBig12= 1.84D+00 2.61D-01. 96 vectors produced by pass 3 Test12= 4.04D-14 1.01D-09 XBig12= 4.25D-02 2.56D-02. 96 vectors produced by pass 4 Test12= 4.04D-14 1.01D-09 XBig12= 5.07D-04 3.39D-03. 96 vectors produced by pass 5 Test12= 4.04D-14 1.01D-09 XBig12= 5.11D-06 3.32D-04. 96 vectors produced by pass 6 Test12= 4.04D-14 1.01D-09 XBig12= 4.54D-08 2.09D-05. 78 vectors produced by pass 7 Test12= 4.04D-14 1.01D-09 XBig12= 3.59D-10 2.06D-06. 25 vectors produced by pass 8 Test12= 4.04D-14 1.01D-09 XBig12= 2.91D-12 1.68D-07. 3 vectors produced by pass 9 Test12= 4.04D-14 1.01D-09 XBig12= 2.33D-14 1.49D-08. 1 vectors produced by pass 10 Test12= 4.04D-14 1.01D-09 XBig12= 2.28D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 779 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.329 53.455 285.300 1.268 -0.664 145.753 233.880 48.025 305.609 1.325 -0.932 182.804 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C H H N H N H C C C H C H C H H B O C C C C C C H H H H H I 13 13 13 1 1 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 13 13 13 13 13 13 1 1 1 1 1 127 -0.02656 -0.00133 -0.00133 -0.00031 -0.00031 0.02758 -0.00146 0.02764 -0.00146 -0.04113 -0.04097 0.03846 0.00152 0.03802 0.00151 -0.03872 -0.00356 -0.00353 0.03843 0.10217 0.00057 0.01344 -0.00067 0.00051 -0.00021 0.00108 0.00014 0.00008 0.00002 0.00002 0.00004 0.00004 -29.86100 -1.49006 -1.49675 -1.39210 -1.39225 8.91106 -6.50527 8.92968 -6.52109 -46.23906 -46.05617 43.23768 6.77210 42.74408 6.75638 -43.52924 -15.93302 -15.78275 55.12183 -61.93755 0.64407 15.10710 -0.75317 0.57575 -0.24022 1.21802 0.60353 0.35619 0.09450 0.07360 0.18509 0.03623 -10.65515 -0.53169 -0.53408 -0.49673 -0.49679 3.17969 -2.32124 3.18633 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1047.8559759 0.796093 0. 0.751327 3.871E-9 1.257E-6 0.2464806 0.2636061 -1047.5923699 -1047.5914257 -1047.66274 0.3696965,-5.9468841,5.5771876,-22.7133903,0.6501387,0.8786087 C01 [X(C14H13B1I1N2O1)] 0.8310864 4.7483708 -0.2014816 0.2006051 0.2035903 -0.0112741 0.0914924 2.2007902 -0.080439 -0.0091859 -0.0813881 0.2997289 -0.0916064 -0.0129726 0.034235 -0.0033948 -0.1585804 0.2334812 -0.0077628 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0.000000165 -0.000000802 0.000000201 -0.000000129 -0.000000725 0.000000207 0.000003064 -0.000000883 0.000003070 349.8780699999999 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;25,24,26,23,21,22,32/E:(1,2)(3,4)(5,6)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3C3C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s22;s23;s24;s21s25;s21;s23;s24;s25;s26;s22;/rC:-2.5613,1.2025,.072;-2.2262,3.2995,-.6968;-2.2609,3.3625,.6595;-2.0859,4.0786,-1.439;-2.1571,4.2074,1.3325;-2.4177,1.9761,-1.0294;-2.4146,1.5898,-1.9649;-2.4718,2.075,1.103;-2.5199,1.7772,2.0691;-2.7405,-1.19,-1.1343;-2.8133,-1.0692,1.483;-2.8338,-2.548,-1.0246;-2.6746,-.7841,-2.1538;-2.9043,-2.4313,1.494;-2.8032,-.5707,2.4628;-2.9214,-3.2424,.268;-2.8461,-3.2118,-1.8954;-2.9669,-3.0122,2.4202;-2.725,-.3402,.1393;-3.0032,-4.473,.3226;3.8111,-.6305,.0912;2.8132,.3454,.0645;3.1503,1.6997,.0249;4.4935,2.0749,.0119;5.4958,1.1066,.0383;5.1511,-.2435,.0779;3.5476,-1.6893,.1224;2.3689,2.4619,.0043;4.7552,3.135,-.0191;6.5463,1.4042,.0281;5.9301,-1.0087,.099;.784,-.2343,.0844; Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C14H13BIN2O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.8780699999999 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;25,24,26,23,21,22,32/E:(1,2)(3,4)(5,6)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3C3C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s22;s23;s24;s21s25;s21;s23;s24;s25;s26;s22;/rC:-2.5613,1.2025,.072;-2.2262,3.2995,-.6968;-2.2609,3.3625,.6595;-2.0859,4.0786,-1.439;-2.1571,4.2074,1.3325;-2.4177,1.9761,-1.0294;-2.4146,1.5898,-1.9649;-2.4718,2.075,1.103;-2.5199,1.7772,2.0691;-2.7405,-1.19,-1.1343;-2.8133,-1.0692,1.483;-2.8338,-2.548,-1.0246;-2.6746,-.7841,-2.1538;-2.9043,-2.4313,1.494;-2.8032,-.5707,2.4628;-2.9214,-3.2424,.268;-2.8461,-3.2118,-1.8954;-2.9669,-3.0122,2.4202;-2.725,-.3402,.1393;-3.0032,-4.473,.3226;3.8111,-.6305,.0912;2.8132,.3454,.0645;3.1503,1.6997,.0249;4.4935,2.0749,.0119;5.4958,1.1066,.0383;5.1511,-.2435,.0779;3.5476,-1.6893,.1224;2.3689,2.4619,.0043;4.7552,3.135,-.0191;6.5463,1.4042,.0281;5.9301,-1.0087,.099;.784,-.2343,.0844; chk=22_PhI_a.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 12 12 12 12 12 12 1 1 1 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 0 0 0 0 0 0 1 1 1 1 1 5 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "22_PhI_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 902 A 790 A 790 1248 902 75 74 1451.6252789871 32 32 32 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 -0.0210182247 0.000000 2.258514 0.000000 2.258572 1.358292 0.000000 3.283411 1.085056 2.224195 0.000000 3.283481 2.224212 1.085054 2.775353 0.000000 1.353582 1.377930 2.190730 2.167533 3.259583 0.000000 2.078613 2.136925 3.170772 2.564837 4.217873 1.012121 0.000000 1.353551 2.190735 1.378046 3.259598 2.167678 2.135374 3.106556 0.000000 2.078557 3.170831 2.137102 4.217957 2.565110 3.106568 4.039747 1.012094 0.000000 2.685452 4.540035 4.916695 5.317838 5.962996 3.184274 2.919550 3.967120 4.372114 0.000000 2.686061 4.917507 4.541289 5.963745 5.319305 3.967665 4.372354 3.185371 2.920888 2.621146 0.000000 3.916996 5.888077 6.172402 6.681446 7.186662 4.543148 4.263939 5.101883 5.327009 1.365532 2.911276 0.000000 2.985614 4.358869 5.028003 4.950055 6.110386 2.991495 2.395593 4.338474 4.941424 1.099332 3.650648 2.100391 0.000000 3.917184 6.172685 5.888897 7.186837 6.682552 5.101919 5.326678 4.543844 4.265027 2.911297 1.365231 2.522302 4.009081 0.000000 2.986378 5.029376 4.360739 6.111767 4.952246 4.339356 4.941995 2.993037 2.397486 3.650579 1.099330 4.009062 4.623339 2.100179 0.000000 4.463819 6.649170 6.649462 7.563665 7.564177 5.400944 5.347318 5.401309 5.348109 2.492329 2.492191 1.470019 3.459742 1.470099 3.459657 0.000000 4.841276 6.649657 7.077575 7.344084 8.120209 5.277097 4.821488 6.089364 6.380769 2.162846 4.000705 1.095025 2.447434 3.478574 5.096182 2.164954 0.000000 4.841681 7.078269 6.650968 8.120821 7.345796 6.089662 6.380629 5.278174 4.823028 4.000724 2.162668 3.478466 5.096193 1.095036 2.447359 2.164881 4.321850 0.000000 1.552805 3.767672 3.767772 4.735479 4.735628 2.612565 2.872135 2.612595 2.872199 1.531249 1.531243 2.498187 2.336292 2.498019 2.336160 2.911751 3.521510 3.521401 0.000000 5.698147 7.877450 7.877777 8.779126 8.779715 6.615211 6.506669 6.615625 6.507573 3.601290 3.601145 2.355728 4.455173 2.355860 4.455094 1.234428 2.556345 2.556297 4.146179 0.000000 6.630811 7.246698 7.289453 7.700128 7.782336 6.844612 6.922260 6.915115 7.056251 6.688696 6.783214 7.005506 6.865058 7.092844 7.026855 7.223586 7.411423 7.552342 6.542748 7.826445 0.000000 5.442433 5.890826 5.933263 6.340248 6.420783 5.587377 5.744369 5.657033 5.874592 5.885458 5.972508 6.437938 6.026072 6.514959 6.175368 6.767574 6.965888 7.087498 5.581023 7.557407 1.396015 0.000000 5.733335 5.655641 5.696333 5.934624 6.013834 5.673667 5.910962 5.736845 6.027899 6.662968 6.734721 7.413038 6.696670 7.475425 6.822129 7.832538 7.985426 8.084478 6.220366 8.720970 2.422971 1.396134 0.000000 7.108727 6.866956 6.906386 7.029077 7.107797 6.989889 7.201723 7.050248 7.314900 8.018962 8.089366 8.725507 8.015358 8.788099 8.139228 9.127979 9.244301 9.345345 7.612833 9.958486 2.791268 2.411876 1.394684 0.000000 8.057710 8.060896 8.101919 8.276343 8.358009 8.032433 8.174435 8.096586 8.296087 8.630506 8.709845 9.157930 8.668099 9.230282 8.807045 9.477095 9.590377 9.708465 8.347740 10.170778 2.420371 2.788566 2.419396 1.393972 0.000000 7.846734 8.220514 8.263086 8.564798 8.648305 7.964902 8.048256 8.033364 8.178730 8.040026 8.129355 8.383580 8.155653 8.466489 8.310494 8.613592 8.755578 8.891153 7.876902 9.189127 1.394758 2.410904 2.789638 2.410835 1.393962 0.000000 6.758889 7.674293 7.716659 8.212309 8.293201 7.095503 7.117386 7.166876 7.253958 6.431791 6.534188 6.540249 6.687019 6.637687 6.860037 6.654359 6.875245 7.033316 6.416012 7.120486 1.091554 2.163913 3.413555 3.882818 3.408722 2.159497 0.000000 5.088924 4.723120 4.761852 4.954031 5.029441 4.921011 5.245997 4.978917 5.350915 6.382677 6.442786 7.295554 6.374246 7.346391 6.480020 7.784316 7.936994 8.016985 5.815277 8.777944 3.413218 2.163411 1.091722 2.159513 3.408145 3.881358 4.316824 0.000000 7.567922 7.016090 7.052456 7.050337 7.124320 7.335837 7.588157 7.390042 7.689650 8.725531 8.787088 9.534162 8.667111 9.588644 8.776140 9.984193 10.078833 10.167031 8.249563 10.871552 3.883611 3.400003 2.153575 1.092353 2.160209 3.403053 4.975164 2.479526 0.000000 9.109900 9.004086 9.044319 9.155319 9.236218 9.044279 9.181760 9.106706 9.300555 9.712122 9.789560 10.232987 9.724958 10.304108 9.861044 10.549191 10.640722 10.757644 9.434618 11.216968 3.409542 3.880457 3.408851 2.159695 1.091891 2.159653 4.309391 4.309266 2.491201 0.000000 8.774627 9.258466 9.301315 9.617855 9.702165 8.936951 8.980380 9.006129 9.112936 8.759748 8.852453 8.968734 8.897604 9.056365 9.058135 9.130550 9.265730 9.410549 8.680999 9.584103 2.152505 3.398508 3.881834 3.403045 2.160279 1.092209 2.477966 4.973557 4.308742 2.491374 0.000000 3.640772 4.707332 4.747508 5.399800 5.471334 4.046896 4.214077 4.119522 4.347478 3.849770 3.948823 4.435270 4.156230 4.518587 4.317094 4.776239 5.095414 5.219324 3.511011 5.689102 3.052969 2.110532 3.056643 4.370123 4.899096 4.367100 3.123419 3.128496 5.208967 5.990986 5.204108 0.000000 C14H13BIN2O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.8780699999999 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;25,24,26,23,21,22,32/E:(1,2)(3,4)(5,6)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3C3C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s22;s23;s24;s21s25;s21;s23;s24;s25;s26;s22;/rC:2.1028,-1.8596,-.0075;1.196,-3.8121,-.6906;1.24,-3.835,.6668;.8347,-4.549,-1.4003;.9248,-4.5959,1.3732;1.7324,-2.6029,-1.0764;1.8151,-2.2631,-2.0262;1.8012,-2.6386,1.0576;1.9479,-2.3317,2.0108;2.8993,.3508,-1.308;2.99,.3057,1.3112;3.3596,1.6352,-1.2522;2.7051,-.0571,-2.3101;3.4472,1.5914,1.2682;2.8651,-.1369,2.3097;3.6585,2.3243,.0114;3.5337,2.2401,-2.1483;3.6838,2.1652,2.1703;2.68,-.4181,-.002;4.072,3.4874,.0172;-3.5321,1.6354,.0053;-2.837,.4248,.0064;-3.5293,-.7875,.0231;-4.9239,-.7839,.0385;-5.6254,.4208,.0373;-4.9268,1.6269,.0208;-2.9908,2.5832,-.0075;-2.9845,-1.7335,.0243;-5.4639,-1.7334,.0515;-6.7172,.4196,.0495;-5.4686,2.5753,.0199;-.7266,.4316,-.0169; 0.4030885 0.1730332 0.1307459 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= 873 873 873 873 873 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -1048.29409075957 -1048.48189396311 -0.187803203544 -1048.67639155784 -0.194497594729 -1048.67671200364 -0.000320445803 -1048.67679090867 -0.000078905023 -1048.67681256212 -0.000021653455 -1048.67681506672 -0.000002504597 -1048.67681638936 -0.000001322640 -1048.67681721100 -0.000000821639 -1048.67681746851 -0.000000257513 -1048.67681754970 -0.000000081186 -1048.67681756626 -0.000000016559 -1048.67681757227 -0.000000006009 -1048.67681757374 -0.000000001470 -1048.67681757405 -0.000000000312 -1048.67681757406 -0.000000000013 -1048.67681757 16 0.7921 8.604027042870e+02 -5.280931899868e+03 1.920248117245e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571217580 LenY= 1570403074 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C H H N H N H C C C H C H C H H B O C C C C C C H H H H H I 13 13 13 1 1 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 13 13 13 13 13 13 1 1 1 1 1 127 -0.02166 -0.00228 -0.00228 -0.00034 -0.00034 0.01217 -0.00144 0.01218 -0.00145 -0.02195 -0.02184 0.01097 0.00135 0.01082 0.00134 -0.02425 -0.00332 -0.00329 0.00854 0.03184 0.00058 0.00919 -0.00042 0.00034 -0.00009 0.00080 0.00013 0.00007 0.00003 0.00002 0.00005 0.00012 -24.34594 -2.56431 -2.56470 -1.52603 -1.52907 3.93209 -6.45031 3.93504 -6.47012 -24.67134 -24.55467 12.33436 6.02731 12.16933 6.00088 -27.25994 -14.86156 -14.72359 12.25525 -19.30024 0.65754 10.32856 -0.47280 0.38481 -0.09711 0.90315 0.56249 0.32379 0.11996 0.07092 0.22337 0.11184 -8.68724 -0.91501 -0.91515 -0.54453 -0.54561 1.40307 -2.30163 1.40412 -2.30870 -8.80335 -8.76172 4.40121 2.15069 4.34232 2.14126 -9.72702 -5.30297 -5.25374 4.37298 -6.88680 0.23463 3.68549 -0.16871 0.13731 -0.03465 0.32226 0.20071 0.11554 0.04280 0.02531 0.07970 0.03991 -8.12093 -0.85536 -0.85549 -0.50903 -0.51004 1.31160 -2.15159 1.31259 -2.15820 -8.22947 -8.19056 4.11430 2.01049 4.05925 2.00168 -9.09294 -4.95728 -4.91126 4.08791 -6.43787 0.21933 3.44524 -0.15771 0.12836 -0.03239 0.30126 0.18763 0.10800 0.04001 0.02366 0.07451 0.03731 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 0.007933 0.014648 0.014667 -0.000765 -0.000904 0.155658 -0.004228 0.156254 -0.004054 -0.090235 -0.089952 0.203724 -0.003690 0.201504 -0.003412 -0.034113 -0.003524 -0.002935 0.173597 0.931377 0.001491 0.017417 0.001462 0.000751 0.001075 0.001185 0.000528 0.000981 0.000408 0.000282 0.000353 -0.001956 0.000551 -0.003589 -0.003482 0.001003 0.001171 -0.050680 -0.005256 -0.050241 -0.005518 0.041564 0.041175 -0.085709 0.003384 -0.084775 0.002990 0.027784 -0.006997 -0.007754 -0.063125 -0.372836 0.001117 -0.010097 0.000795 -0.000749 0.000303 -0.000995 0.000157 -0.000170 -0.000129 -0.000085 -0.000069 0.002372 -0.008483 -0.011059 -0.011185 -0.000238 -0.000267 -0.104978 0.009484 -0.106013 0.009572 0.048671 0.048777 -0.118015 0.000306 -0.116729 0.000422 0.006329 0.010521 0.010689 -0.110472 -0.558541 -0.002608 -0.007320 -0.002257 -0.000002 -0.001378 -0.000191 -0.000685 -0.000811 -0.000279 -0.000197 -0.000285 -0.000415 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 -0.004713 -0.009118 -0.009271 0.001142 0.001019 -0.115565 -0.001081 -0.116648 -0.000895 0.053619 0.053584 -0.116892 0.002560 -0.115630 0.002830 0.024561 -0.002041 -0.001343 -0.100426 -0.532677 -0.001623 -0.001111 0.000764 0.000159 -0.000015 -0.000217 -0.000432 0.000452 0.000192 -0.000009 -0.000243 0.001512 -0.000683 -0.001377 -0.000620 0.001108 -0.001039 -0.013827 -0.000959 -0.007433 0.001878 0.008115 0.003595 -0.014669 -0.001752 -0.011521 0.002115 0.001762 -0.003817 0.004663 -0.011797 -0.061771 -0.000092 -0.000199 -0.000084 -0.000001 -0.000024 0.000002 0.000006 -0.000010 -0.000006 -0.000005 -0.000001 -0.000103 0.000313 0.001068 -0.000210 0.002432 -0.002461 0.008525 -0.003724 0.001029 0.003286 -0.002002 -0.002045 0.003381 -0.005112 0.005792 0.005014 -0.000419 -0.012250 0.011595 0.004368 0.022020 0.000065 0.000035 -0.000093 0.000004 -0.000011 0.000009 0.000000 -0.000007 -0.000002 -0.000000 0.000000 -0.000075 0.0371 -0.0152 0.9992 0.4377 0.8991 -0.0026 0.8984 -0.4374 -0.0401 -0.0085 -0.0017 0.0103 -1.142 -0.234 1.377 -0.408 -0.084 0.491 -0.381 -0.078 0.459 1 C 13 0.0065 -0.1311 0.9913 0.3871 0.9144 0.1184 0.922 -0.383 -0.0567 -0.0112 -0.0073 0.0185 -1.504 -0.981 2.485 -0.537 -0.35 0.887 -0.502 -0.327 0.829 2 C 13 0.0583 0.0965 0.9936 0.3833 0.9169 -0.1116 0.9218 -0.3873 -0.0165 -0.0112 -0.0073 0.0186 -1.509 -0.984 2.492 -0.538 -0.351 0.889 -0.503 -0.328 0.831 3 C 13 -0.1898 -0.5544 0.8103 0.9176 -0.3937 -0.0545 0.3493 0.7332 0.5835 -0.0022 -0.0013 0.0035 -1.153 -0.705 1.858 -0.411 -0.251 0.663 -0.385 -0.235 0.62 4 H 1 0.2462 0.5252 0.8146 0.9177 -0.3966 -0.0217 0.3117 0.7529 -0.5797 -0.0022 -0.0013 0.0035 -1.156 -0.704 1.861 -0.413 -0.251 0.664 -0.386 -0.235 0.621 5 H 1 -0.1356 -0.4156 0.8994 0.3887 0.8127 0.4342 0.9113 -0.4085 -0.0513 -0.1068 -0.1014 0.2082 -4.12 -3.911 8.031 -1.47 -1.395 2.866 -1.374 -1.305 2.679 6 N 14 0.4498 0.8645 0.2244 0.8919 -0.448 -0.062 -0.0469 -0.2281 0.9725 -0.0068 -0.0036 0.0104 -3.62 -1.931 5.551 -1.292 -0.689 1.981 -1.208 -0.644 1.852 7 H 1 0.196 0.3851 0.9018 0.3613 0.8266 -0.4315 0.9116 -0.4104 -0.0229 -0.1072 -0.1018 0.2089 -4.134 -3.925 8.059 -1.475 -1.4 2.876 -1.379 -1.309 2.688 8 N 14 0.4357 0.8716 -0.2247 0.8928 -0.4501 -0.015 0.1142 0.1941 0.9743 -0.0068 -0.0036 0.0104 -3.635 -1.939 5.574 -1.297 -0.692 1.989 -1.213 -0.647 1.859 9 H 1 0.941 -0.3342 -0.0524 0.0253 -0.085 0.9961 0.3373 0.9387 0.0715 -0.1097 0.049 0.0607 -14.725 6.582 8.143 -5.254 2.349 2.906 -4.912 2.195 2.716 10 C 13 0.9415 -0.3359 -0.0258 0.0453 0.0503 0.9977 0.3339 0.9405 -0.0626 -0.1092 0.0488 0.0603 -14.649 6.553 8.096 -5.227 2.338 2.889 -4.887 2.186 2.701 11 C 13 0.3343 0.9229 0.191 -0.0256 -0.1937 0.9807 0.9421 -0.3328 -0.0411 -0.1274 -0.1183 0.2457 -17.089 -15.875 32.964 -6.098 -5.664 11.762 -5.7 -5.295 10.996 12 C 13 0.9605 -0.2712 0.0614 0.1081 0.5675 0.8162 0.2562 0.7774 -0.5745 -0.0045 -0.0035 0.008 -2.415 -1.857 4.271 -0.862 -0.663 1.524 -0.805 -0.619 1.425 13 H 1 0.3217 0.9292 -0.1818 0.0936 0.1598 0.9827 0.9422 -0.3332 -0.0356 -0.1259 -0.1169 0.2428 -16.9 -15.685 32.585 -6.031 -5.597 11.627 -5.637 -5.232 10.869 14 C 13 0.9535 -0.2695 -0.1349 -0.0556 -0.5971 0.8002 0.2962 0.7555 0.5843 -0.0045 -0.0035 0.008 -2.407 -1.849 4.256 -0.859 -0.66 1.519 -0.803 -0.617 1.42 15 H 1 0.9437 -0.3289 -0.0367 0.0326 -0.0179 0.9993 0.3293 0.9442 0.0062 -0.0427 0.0064 0.0363 -5.735 0.858 4.877 -2.047 0.306 1.74 -1.913 0.286 1.627 16 C 13 0.3141 0.8327 0.456 0.9417 -0.3344 -0.0381 -0.1208 -0.4414 0.8892 -0.0145 -0.0026 0.0171 -7.724 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 NSF 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1048.6768176 S2=0.792138 S2-1=0. S2A=0.751107 RMSD=7.565e-09 Dipole=0.8830653,4.816299,-0.2033435 Quadrupole=0.5497291,-6.6985503,6.1488212,-23.267749,0.6618315,0.9465213 PG=C01 [X(C14H13B1I1N2O1)] 0 -2.5612712037 1.2025018606 0.0720257322 0 -2.2261600465 3.2995036979 -0.6968498898 0 -2.2608597836 3.3625329538 0.6595347245 0 -2.0859414868 4.0785619278 -1.4389769084 0 -2.1570760151 4.2073553121 1.3324730354 0 -2.4177321414 1.9760973671 -1.0293959289 0 -2.4146416463 1.5898395764 -1.9649087137 0 -2.4718425654 2.0749643121 1.1030016069 0 -2.5198740171 1.777227699 2.0691173228 0 -2.7404795197 -1.1900403471 -1.1343234534 0 -2.8132530159 -1.0691746084 1.4830228077 0 -2.8338136478 -2.5479550896 -1.0246278161 0 -2.6746348086 -0.7840976761 -2.15383622 0 -2.9043488556 -2.4313187476 1.4939882061 0 -2.8031588302 -0.5706891876 2.4627865192 0 -2.9213681573 -3.2424497182 0.2680316849 0 -2.8461443495 -3.2117976628 -1.8953981788 0 -2.9668778403 -3.0121939842 2.4201514778 0 -2.7249992042 -0.3401796167 0.1393408284 0 -3.0031985308 -4.4729514876 0.3226471186 0 3.8111287465 -0.6304736574 0.0912236562 0 2.8132459193 0.3454212351 0.0644731093 0 3.1502705309 1.69968673 0.0248531311 0 4.4934585371 2.0749480604 0.0118654005 0 5.4957970623 1.1065595841 0.0382853328 0 5.1510699604 -0.2435224792 0.0779348835 0 3.5475513051 -1.6892675273 0.1224095583 0 2.3689010058 2.461852916 0.0043032239 0 4.7551807759 3.1350313599 -0.0191026698 0 6.5462892867 1.4041966897 0.0280727915 0 5.9301227186 -1.0087388808 0.0989507744 0 0.7839848171 -0.2342746116 0.0844418529