Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 8-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 62 63 333 (5D, 7F) def2SVP 102 102 C1[X(C13H19BNO2)] C1[X(C13H19BNO2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 212.95559999999995 0 2 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,29,24,26,28,27/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,4.3,5.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:36nC3C3C3C3C3NHHHHHCCCHCHHHBC3HHC3HC3OO1CHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;s13;s16;s14;s12;/rC:2.0332,.8506,-.9075;3.2755,.2699,-.8838;3.7605,-.3394,.2867;2.9225,-.3195,1.418;1.6887,.2737,1.3642;1.2075,.8751,.2085;4.7449,-.8061,.3181;1.6292,1.3285,-1.7974;3.8751,.2913,-1.7954;3.2379,-.7766,2.3573;1.0139,.2962,2.2172;-.8758,1.9524,-1.128;-1.1509,1.5585,1.3309;-2.1245,2.2479,-.703;-.9093,1.1888,-1.8768;-2.2848,2.0237,.7608;-.7924,2.2509,2.0636;-2.8249,1.6321,-1.2275;-2.5534,2.9488,1.2265;-.1209,1.4317,.1495;.4584,-1.7403,-1.7912;.9841,-2.0921,-.9001;1.0183,-1.6995,-2.7282;-.8215,-1.3675,-1.737;-1.3614,-1.0158,-2.6187;-1.6638,-1.4377,-.5153;-.9621,-1.738,.5881;-2.8556,-1.2666,-.5132;-1.7095,-1.8577,1.785;-2.4369,-2.6796,1.7111;-.9839,-2.0687,2.5793;-2.2493,-.9243,1.9969;-1.3248,.6014,1.7765;-3.0697,1.3139,.9195;-2.3321,3.2746,-.9219;-.3966,2.829,-1.5112; /usr/local/CompChem/Gaussian/g16/g16 Output=44_COOMe_a.log chk=44_COOMe_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 1 1 11 12 1 1 12 1 12 16 16 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 1 1 3 0 1 1 0 1 0 0 0 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R36 R37 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 12 13 13 13 13 14 14 14 16 16 21 21 21 24 24 26 26 27 29 29 29 32 2 6 8 3 9 4 7 5 10 6 11 20 14 15 20 36 16 17 20 33 16 18 35 19 34 22 23 24 25 26 27 28 29 30 31 32 33 1.3716 1.3885 1.0879 1.4059 1.0912 1.408 1.0899 1.3701 1.0911 1.3888 1.0878 1.4415 1.3518 1.07 1.5726 1.07 1.3517 1.07 1.5725 1.07 1.4896 1.07 1.07 1.07 1.07 1.0928 1.0923 1.3341 1.0921 1.4856 1.3416 1.204 1.4161 1.1001 1.0963 1.0989 1.7975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 14 15 15 20 16 16 16 17 17 20 12 12 12 16 16 18 13 13 13 14 14 19 6 6 12 22 22 23 21 21 25 24 24 27 26 27 27 27 30 30 31 29 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 21 21 21 24 24 24 26 26 26 27 29 29 29 29 29 29 32 33 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 15 20 36 20 36 36 17 20 33 20 33 33 16 18 35 18 35 35 14 19 34 19 34 34 12 13 13 23 24 24 25 26 26 27 28 28 29 30 31 32 31 32 32 33 32 122.1572 122.4464 115.3954 120.6842 118.3543 120.9613 117.2276 121.4058 121.3665 120.7019 120.9116 118.3864 122.1531 122.4647 115.3781 117.0745 121.4599 121.3724 110.3159 105.0911 110.3159 110.3159 110.3706 110.3159 110.3158 105.092 110.3158 110.3158 110.3705 110.3158 112.0561 108.9434 108.9434 108.9434 108.9434 108.9636 112.0846 108.9375 108.9375 108.9375 108.9375 108.9581 127.119 127.1549 105.6189 117.7081 121.2171 121.0741 122.1042 124.3436 113.5053 112.9738 123.7764 123.2381 115.9736 110.8182 106.2227 110.516 110.0289 108.827 110.4161 116.3968 153.3613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 15 15 15 20 20 20 36 36 36 14 14 15 15 36 36 17 17 17 20 20 20 33 33 33 16 16 17 17 33 33 16 17 20 12 12 12 18 18 18 35 35 35 22 22 23 23 21 21 25 25 24 28 26 26 26 27 30 31 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 21 21 21 21 24 24 24 24 26 26 27 27 27 29 29 29 32 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 20 20 20 20 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 33 33 33 16 16 16 16 16 16 16 16 16 24 24 24 24 26 26 26 26 27 27 29 29 29 32 32 32 33 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 12 13 12 13 16 18 35 16 18 35 16 18 35 6 13 6 13 6 13 14 19 34 14 19 34 14 19 34 6 12 6 12 6 12 32 32 32 13 19 34 13 19 34 13 19 34 25 26 25 26 27 28 27 28 29 29 30 31 32 33 33 33 13 0.4808 -179.6464 -179.9138 -0.0411 -0.4118 -176.9457 179.9569 3.423 -0.2426 179.8728 179.888 0.0034 -0.0378 179.8669 179.8469 -0.2485 0.0951 179.3198 -179.8119 -0.5872 0.123 176.6601 -179.153 -2.6159 5.8524 -178.4622 -170.5327 5.1527 120.9102 0.2872 -118.4668 2.01 -118.6129 122.633 -116.8901 122.4869 3.7329 174.0215 -2.4089 55.1214 -121.3091 -67.0783 116.4912 118.0716 -2.5582 -121.2987 -0.8288 -121.4585 119.8009 -119.7292 119.6411 0.9005 -174.4846 1.9442 66.6151 -116.9562 -55.5842 120.8446 18.803 140.9701 -96.8629 -0.8141 119.8156 -121.4438 119.8089 -119.5614 -0.8208 -121.4371 -0.8074 117.9332 -179.8684 -2.523 0.4396 177.785 8.8775 -169.9146 -173.5745 7.6334 -178.3164 0.4832 62.3866 -178.1254 -58.3382 -44.0807 -165.9853 73.1497 120.2373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 350 A 333 A 558 350 1251.2949051432 36 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 66 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00115 0.00275 0.00322 0.00368 0.00599 0.00856 0.01130 0.01540 0.01681 0.01989 0.02063 0.02076 0.02121 0.02146 0.02168 0.02222 0.02275 0.02297 0.02361 0.02509 0.03018 0.03077 0.03352 0.04112 0.04673 0.05385 0.05626 0.06137 0.06358 0.06634 0.06824 0.06953 0.07113 0.07759 0.08201 0.08258 0.08451 0.08834 0.09487 0.09971 0.11665 0.12070 0.14088 0.15706 0.15958 0.15988 0.16000 0.16001 0.16018 0.16037 0.16077 0.16749 0.19524 0.20888 0.21985 0.22008 0.22325 0.23539 0.24355 0.24940 0.25298 0.25570 0.26562 0.26787 0.29779 0.31385 0.33380 0.33697 0.34141 0.34355 0.34569 0.34597 0.34668 0.34673 0.34684 0.34830 0.35067 0.35160 0.35945 0.36985 0.37088 0.37222 0.37231 0.37251 0.37310 0.37397 0.38462 0.39902 0.41689 0.42798 0.43337 0.46241 0.46775 0.48811 0.49188 0.50863 0.52414 0.58985 0.61132 1.03118 1.51709 -3.46558542e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A60 A61 A62 A63 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 2.58127 2.64957 2.05725 2.67296 2.06293 2.67068 2.05898 2.58258 2.06308 2.64708 2.05670 2.70958 2.91279 2.08117 2.99409 2.09412 2.91291 2.08240 2.99683 2.09295 2.90412 2.08282 2.08082 2.08621 2.08284 2.06415 2.06371 2.52034 2.06388 2.80063 2.53326 2.28062 2.67882 2.07711 2.07053 2.07961 4.64967 2.13201 2.13675 2.01439 2.11290 2.06319 2.10708 2.03977 2.12134 2.12199 2.11296 2.10738 2.06285 2.13250 2.13479 2.01585 2.03603 2.12322 2.12265 1.96449 1.79651 1.93110 2.01945 1.86050 1.89135 1.97746 1.79600 1.93420 2.03292 1.84857 1.87344 1.85067 1.88973 1.98057 1.91702 1.96110 1.86384 1.84943 1.90384 1.98097 1.90797 1.96416 1.85677 2.19776 2.18618 1.89921 2.06110 2.11409 2.10791 2.12392 2.17297 1.98620 1.97883 2.15805 2.14628 2.03084 1.93666 1.85454 1.93212 1.92643 1.89593 1.91821 1.81949 2.17581 -0.01018 3.13817 3.14026 0.00542 0.02088 -3.06699 -3.12897 0.06634 -0.00624 -3.13356 3.12843 0.00111 0.01131 -3.13108 3.13862 -0.00376 -0.00015 3.13151 -3.14097 -0.00932 -0.01572 3.07218 3.13518 -0.06011 -0.03321 3.09749 -3.11842 0.01227 2.70202 0.64561 -1.42026 0.51582 -1.54058 2.67673 -1.50166 2.72512 0.65924 2.94003 -0.19215 0.79004 -2.34215 -1.29731 1.85369 2.72863 0.67639 -1.39042 0.51848 -1.53376 2.68262 -1.47943 2.75151 0.68470 2.95378 -0.19714 0.77956 -2.37135 -1.28786 1.84441 0.31100 2.46237 -1.63775 -0.67049 1.37899 -2.84510 1.36765 -2.86606 -0.80696 -2.84353 -0.79405 1.26504 3.13234 0.00628 0.00468 -3.12138 0.02162 -3.12678 -3.10553 0.02925 3.13728 0.00245 0.95670 3.05122 -1.14984 -0.53438 -2.66496 1.50894 2.76940 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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2.12199 2.11296 2.10738 2.06285 2.13250 2.13479 2.01586 2.03603 2.12322 2.12264 1.96451 1.79653 1.93103 2.01963 1.86049 1.89116 1.97747 1.79604 1.93427 2.03295 1.84856 1.87331 1.85066 1.88973 1.98054 1.91707 1.96106 1.86388 1.84948 1.90383 1.98098 1.90795 1.96418 1.85674 2.19778 2.18617 1.89919 2.06113 2.11408 2.10790 2.12392 2.17298 1.98620 1.97884 2.15805 2.14627 2.03083 1.93667 1.85452 1.93214 1.92643 1.89595 1.91820 1.81967 2.17573 -0.01015 3.13817 3.14030 0.00544 0.02082 -3.06711 -3.12905 0.06621 -0.00622 -3.13354 3.12847 0.00116 0.01127 -3.13112 3.13858 -0.00381 -0.00016 3.13150 -3.14097 -0.00931 -0.01566 3.07229 3.13524 -0.06000 -0.03324 3.09744 -3.11850 0.01218 2.70231 0.64585 -1.42005 0.51585 -1.54060 2.67667 -1.50141 2.72532 0.65941 2.93986 -0.19232 0.78971 -2.34247 -1.29761 1.85339 2.72851 0.67627 -1.39048 0.51829 -1.53395 2.68248 -1.47952 2.75142 0.68467 2.95401 -0.19692 0.77974 -2.37119 -1.28758 1.84467 0.31101 2.46241 -1.63775 -0.67038 1.37910 -2.84504 1.36778 -2.86593 -0.80688 -2.84334 -0.79386 1.26519 3.13238 0.00632 0.00466 -3.12140 0.02150 -3.12690 -3.10564 0.02915 3.13723 0.00239 0.95683 3.05134 -1.14974 -0.53434 -2.66494 1.50896 2.76939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001015 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.336339e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 12 13 13 13 13 14 14 14 16 16 21 21 21 24 24 26 26 27 29 29 29 32 2 6 8 3 9 4 7 5 10 6 11 20 14 15 20 36 16 17 20 33 16 18 35 19 34 22 23 24 25 26 27 28 29 30 31 32 33 1.3659 1.4021 1.0887 1.4145 1.0917 1.4133 1.0896 1.3666 1.0917 1.4008 1.0884 1.4338 1.5414 1.1013 1.5844 1.1082 1.5414 1.102 1.5859 1.1075 1.5368 1.1022 1.1011 1.104 1.1022 1.0923 1.0921 1.3337 1.0922 1.482 1.3405 1.2069 1.4176 1.0992 1.0957 1.1005 2.4605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 14 15 15 20 16 16 16 17 17 20 12 12 12 16 16 18 13 13 13 14 14 19 6 6 12 22 22 23 21 21 25 24 24 27 26 27 27 27 30 30 31 29 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 21 21 21 24 24 24 26 26 26 27 29 29 29 29 29 29 32 33 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 15 20 36 20 36 36 17 20 33 20 33 33 16 18 35 18 35 35 14 19 34 19 34 34 12 13 13 23 24 24 25 26 26 27 28 28 29 30 31 32 31 32 32 33 32 122.1553 122.4268 115.4162 121.0602 118.2119 120.7267 116.8701 121.5437 121.581 121.0636 120.7441 118.1923 122.1833 122.3146 115.4999 116.6561 121.6513 121.6187 112.5568 102.9324 110.6437 115.7058 106.5989 108.3661 113.3003 102.9032 110.8217 116.4777 105.9154 107.34 106.0358 108.2734 113.4785 109.8374 112.3626 106.7904 105.9644 109.0822 113.5014 109.3187 112.5381 106.3852 125.9224 125.2586 108.8166 118.0925 121.1284 120.7744 121.6915 124.5022 113.801 113.3788 123.647 122.973 116.3584 110.9626 106.2571 110.7026 110.3761 108.629 109.9055 104.2489 124.6648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 15 15 15 20 20 20 36 36 36 14 14 15 15 36 36 17 17 17 20 20 20 33 33 33 16 16 17 17 33 33 16 17 20 12 12 12 18 18 18 35 35 35 22 22 23 23 21 21 25 25 24 28 26 26 26 27 30 31 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 21 21 21 21 24 24 24 24 26 26 27 27 27 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 20 20 20 20 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 33 33 33 16 16 16 16 16 16 16 16 16 24 24 24 24 26 26 26 26 27 27 29 29 29 32 32 32 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 12 13 12 13 16 18 35 16 18 35 16 18 35 6 13 6 13 6 13 14 19 34 14 19 34 14 19 34 6 12 6 12 6 12 32 32 32 13 19 34 13 19 34 13 19 34 25 26 25 26 27 28 27 28 29 29 30 31 32 33 33 33 -0.5832 179.8036 179.9235 0.3104 1.1966 -175.7257 -179.277 3.8007 -0.3577 -179.5399 179.2458 0.0636 0.6478 -179.3974 179.8297 -0.2156 -0.0086 179.422 -179.9645 -0.5339 -0.9004 176.023 179.6327 -3.4439 -1.9026 177.4729 -178.6724 0.7031 154.8143 36.9908 -81.3751 29.5545 -88.269 153.3651 -86.0388 156.1377 37.7718 168.4516 -11.0097 45.2661 -134.1951 -74.3302 106.2085 156.3392 38.7543 -79.665 29.7068 -87.8781 153.7026 -84.7652 157.6498 39.2305 169.2389 -11.2954 44.6657 -135.8686 -73.7887 105.677 17.8191 141.0831 -93.8363 -38.4165 79.0103 -163.0123 78.3603 -164.2129 -46.2355 -162.9225 -45.4957 72.4817 179.4701 0.3598 0.2684 -178.8419 1.239 -179.1515 -177.9336 1.6759 179.7527 0.1401 54.8148 174.8219 -65.8811 -30.6178 -152.6907 86.4559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0329162339 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 0 0 0 0 212.95559999999995 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AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,29,24,26,28,27/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,4.3,5.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:36nC3C3C3C3C3NHHHHHCCCHCHHHBC3HHC3HC3OO1CHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;s13;s16;s14;s12;/rC:1.8768,1.0915,-1.3483;3.1234,.5939,-1.6016;3.8893,-.0116,-.5781;3.3063,-.067,.7081;2.0549,.4322,.9372;1.2887,1.0199,-.0775;4.8873,-.4045,-.7697;1.2688,1.5628,-2.1186;3.5177,.6813,-2.6158;3.8457,-.5117,1.5466;1.5829,.392,1.9171;-1.0196,2.1123,-.9202;-.8218,1.3703,1.5408;-2.3858,2.1065,-.2064;-1.052,1.6076,-1.8985;-2.0808,2.2251,1.2951;-.2569,1.6739,2.437;-2.8795,1.1429,-.4128;-1.8557,3.2778,1.54;-.0545,1.4638,.1561;.9355,-2.4388,-.182;.6454,-2.7833,.8131;1.9729,-2.5797,-.4927;.0549,-1.8484,-.9911;.3371,-1.4928,-1.9845;-1.3634,-1.5934,-.6452;-1.6894,-1.9935,.592;-2.1512,-1.0708,-1.3954;-3.0319,-1.7744,.9911;-3.7335,-2.2255,.2753;-3.1391,-2.2415,1.9764;-3.2459,-.6973,1.0618;-1.0918,.3077,1.6975;-2.9381,1.9359,1.9245;-3.0682,2.8955,-.5589;-.6827,3.1506,-1.1107; 0.000000 1.365949 0.000000 2.420790 1.414470 0.000000 2.759465 2.409364 1.413266 0.000000 2.385431 2.759272 2.420376 1.366641 0.000000 1.402091 2.422861 2.842076 2.422637 1.400776 0.000000 3.411203 2.190980 1.089567 2.190279 3.411186 3.931641 0.000000 1.088652 2.155400 3.423304 3.846858 3.351816 2.112166 4.334053 0.000000 2.113612 1.091654 2.184111 3.413657 3.850450 3.394957 2.542269 2.466151 0.000000 3.850712 3.414042 2.183276 1.091737 2.114083 3.394399 2.541998 4.937472 4.342461 0.000000 3.352423 3.846451 3.421753 2.154635 1.088357 2.111718 4.332699 4.213862 4.937039 2.464594 0.000000 3.100710 4.464793 5.359588 5.110221 3.965542 2.689224 6.422530 2.640997 5.050739 6.053285 4.216973 0.000000 3.963216 5.103142 5.347314 4.449780 3.085414 2.682559 6.409548 4.218872 6.048407 5.032673 2.623233 2.578010 0.000000 4.528079 5.880937 6.633312 6.161204 4.881703 3.833981 7.714948 4.160260 6.533539 6.982834 4.816586 1.541383 2.457817 0.000000 3.024334 4.306895 5.364800 5.347278 4.367581 3.023295 6.371660 2.331591 4.717442 6.352005 4.793666 1.101308 3.455167 2.211580 0.000000 4.892332 6.175358 6.644796 5.883789 4.521774 3.832781 7.728677 4.828198 7.001515 6.532747 4.143644 2.458920 1.541445 1.536793 3.411592 0.000000 4.384079 5.376133 5.396524 4.326211 3.022487 3.023131 6.408216 4.805548 6.384606 4.732976 2.301830 3.470501 1.101956 3.421515 4.408266 2.221289 0.000000 4.847631 6.144001 6.868474 6.401894 5.164862 4.183472 7.927471 4.504868 6.781561 7.197598 5.089723 2.157786 2.846475 1.102181 2.400591 2.173969 3.909086 0.000000 5.201346 6.470300 6.950671 6.206960 4.873798 4.195500 8.022636 5.107759 7.272292 6.845949 4.504924 2.847835 2.169672 2.168646 3.906301 1.103974 2.435834 3.069105 0.000000 2.476220 3.734325 4.274255 3.734055 2.474683 1.433847 5.363693 2.633458 4.588699 4.587822 2.632704 1.584406 1.585856 2.445265 2.288436 2.445963 2.299463 2.899474 2.906949 0.000000 3.835279 3.999915 3.843546 3.469668 3.278457 3.478257 4.483383 4.458103 4.725053 3.895015 3.583113 5.007967 4.534925 5.629497 4.823862 5.747332 5.019438 5.237929 6.590583 4.040365 0.000000 4.604606 4.834975 4.487848 3.803969 3.513058 3.958730 5.114520 5.279460 5.657854 3.992546 3.490024 5.453737 4.464829 5.842727 5.432653 5.722619 4.828799 5.416873 6.597028 4.354225 1.092302 0.000000 3.770779 3.553117 3.205409 3.087678 3.335105 3.687468 3.647193 4.505507 4.186600 3.455872 3.845821 5.581423 5.248638 6.406268 5.353413 6.535649 5.625650 6.116326 7.287015 4.569564 1.092070 1.873280 0.000000 3.477005 3.968975 4.271587 4.078289 3.594374 3.253299 5.048372 3.792223 4.585792 4.753646 3.976414 4.104429 4.188001 4.713141 3.740594 5.136277 4.924958 4.229984 6.027845 3.506907 1.333705 2.116155 2.112309 0.000000 3.074684 3.502003 4.097490 4.254308 3.897782 3.294776 4.833698 3.197293 3.903993 5.073621 4.508513 3.996213 4.686999 4.850797 3.398385 5.515835 5.470786 4.445579 6.323677 3.671034 2.121798 3.096305 2.466253 1.092157 0.000000 4.266358 5.082351 5.486096 5.095869 4.276910 3.766348 6.364034 4.365897 5.734340 5.754072 4.380404 3.731695 3.722286 3.863502 3.451635 4.342825 4.625884 3.136804 5.361504 3.420735 2.492875 2.752798 3.482406 1.482032 2.166942 0.000000 5.098996 5.888085 6.034797 5.355587 4.474703 4.289304 6.901647 5.361510 6.675214 5.809016 4.260805 4.426347 3.601128 4.234640 4.424545 4.294648 4.348016 3.501834 5.358420 3.849103 2.772660 2.474657 3.864322 2.360121 3.316004 1.340543 0.000000 4.571845 5.534830 6.186801 5.934352 5.038958 4.235626 7.097596 4.376607 6.057622 6.703047 5.201511 3.411416 4.043195 3.400517 2.938478 4.255178 5.080169 2.529057 5.254888 3.636876 3.587691 3.953618 4.483256 2.373804 2.591641 1.206854 2.239320 0.000000 6.146654 7.086496 7.312487 6.570273 5.545046 5.255280 8.227466 6.269226 7.870019 7.014606 5.181438 4.775819 3.882793 4.112523 4.869045 4.122286 4.656355 3.241132 5.216265 4.477492 4.190212 3.817308 5.281889 3.669218 4.503727 2.343926 1.417572 2.639362 0.000000 6.716711 7.647812 7.983526 7.376051 6.403711 5.990021 8.872840 6.716055 8.329948 7.873908 6.149103 5.254602 4.796858 4.562323 5.158360 4.855907 5.653747 3.542495 5.950814 5.211555 4.696218 4.446916 5.768766 4.012281 4.713125 2.619974 2.081475 2.574614 1.099160 0.000000 6.879097 7.749879 7.803613 6.919608 5.933503 5.870378 8.679835 7.118405 8.599081 7.208672 5.407082 5.642505 4.313368 4.923146 5.846919 4.640588 4.883591 4.150917 5.683335 5.153406 4.615210 3.996134 5.687172 4.377524 5.322904 3.232009 2.019814 3.703489 1.095676 1.802028 0.000000 5.937184 7.023434 7.353242 6.591966 5.421228 4.980927 8.342032 5.967019 7.821207 7.110600 5.023492 4.096094 3.221898 3.195181 4.346141 3.154711 4.055526 2.386422 4.238191 3.959214 4.697256 4.422152 5.761609 4.054020 4.769765 2.694544 2.079313 2.715855 1.100480 1.786616 1.797948 0.000000 4.324814 5.360418 5.485603 4.523610 3.239668 3.053693 6.507266 4.659456 6.323907 5.007360 2.685072 3.180248 1.107540 2.921456 3.823940 2.194627 1.763604 2.889060 3.070798 2.188274 3.896901 3.654350 4.746238 3.632140 4.340564 3.029192 2.621945 3.548011 2.932240 3.926631 3.281414 2.460498 0.000000 5.882809 7.139755 7.527883 6.669631 5.307163 4.765853 8.600777 5.846689 7.991595 7.221765 4.777376 3.435686 2.223933 2.207951 4.275593 1.102191 2.742273 2.468883 1.766375 3.415457 6.211287 6.028864 7.095878 5.637355 6.145147 4.640966 4.332971 4.547631 3.827051 4.546420 4.182558 2.787904 2.472095 0.000000 5.322649 6.687353 7.540453 7.142581 5.878168 4.767887 8.615405 4.797731 7.246218 7.990316 5.833635 2.222774 3.432405 1.101124 2.741993 2.204962 4.286149 1.768742 2.453949 3.412256 6.680306 6.922558 7.442761 5.696046 5.734566 4.802444 5.208415 4.155912 4.920521 5.230972 5.728993 3.945366 3.961578 2.665531 0.000000 3.293576 4.611356 5.584508 5.438162 4.367908 3.081261 6.616712 2.710260 5.099671 6.401650 4.680887 1.108159 3.196740 2.192778 1.771489 2.932370 3.866233 3.056730 2.901407 2.201091 5.892631 6.377823 6.345930 5.054565 4.833733 4.815154 5.511314 4.478565 5.847399 6.334937 6.681254 5.108401 4.016895 3.971715 2.461742 0.000000 C13H19BNO2(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 0 0 0 0 212.95559999999995 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,29,24,26,28,27/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,4.3,5.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:36nC3C3C3C3C3NHHHHHCCCHCHHHBC3HHC3HC3OO1CHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;s13;s16;s14;s12;/rC:2.1026,.8296,-1.0509;3.3447,.2617,-1.0706;3.9164,-.2841,.1024;3.1464,-.2046,1.2849;1.9032,.363,1.28;1.329,.8918,.1169;4.9095,-.7323,.0972;1.6419,1.2571,-1.9398;3.8896,.2452,-2.0164;3.5305,-.597,2.2284;1.2892,.4267,2.1763;-.7668,2.0005,-1.1522;-.9772,1.466,1.361;-2.2223,2.1119,-.6572;-.68,1.4151,-2.081;-2.1382,2.347,.8591;-.5366,1.8224,2.3061;-2.7304,1.1551,-.8598;-1.8964,3.4069,1.0516;-.0085,1.4085,.1067;.8115,-2.5458,.2334;.3585,-2.7911,1.1966;1.8746,-2.755,.0969;.0938,-1.9919,-.7448;.5393,-1.7351,-1.7084;-1.3446,-1.6505,-.6408;-1.8719,-1.9289,.5598;-1.9829,-1.1629,-1.5415;-3.2452,-1.6218,.7305;-3.8555,-2.104,-.0461;-3.5226,-1.9974,1.7217;-3.4097,-.5347,.6824;-1.3238,.4328,1.5581;-3.0939,2.1483,1.3711;-2.8017,2.8947,-1.1711;-.3504,3.0041,-1.3704; 0.6280609 0.3820124 0.3013167 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 349 349 349 349 349 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 349 349 349 349 349 MxSgAt= 36 MxSgA2= 36. 1 0.7857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C N H H H H H C C C H C H H H B C H H C H C O O C H H H H H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 13 1 1 13 1 13 17 17 13 1 1 1 1 1 1 1 0.05580 -0.05040 0.08734 -0.04941 0.05506 -0.00153 -0.00730 -0.00511 0.00190 0.00183 -0.00503 -0.00669 -0.00681 -0.00037 0.00239 -0.00040 0.00246 -0.00010 -0.00010 0.02276 0.00033 0.00007 0.00015 0.00140 -0.00008 -0.00003 0.00186 0.00115 0.00073 0.00019 0.00002 0.00009 0.00230 -0.00011 -0.00012 0.00292 62.73097 -56.66377 98.19076 -55.54442 61.90262 -0.49325 -32.61847 -22.84035 8.51417 8.17255 -22.50276 -7.52323 -7.65485 -0.41155 10.67426 -0.44831 10.97550 -0.45707 -0.43909 32.64514 0.37081 0.33241 0.67994 1.57079 -0.37990 -0.03088 -1.13025 -0.69646 0.81907 0.86526 0.09335 0.38229 10.26032 -0.47139 -0.52677 13.07336 22.38397 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0.012462952 -0.011132038 -0.020342366 -0.118285991 0.044081494 -0.034256156 0.015828693 0.005443786 0.022509712 -0.022518409 -0.004797605 -0.009998603 -0.017671823 0.016947193 0.008532267 0.016786706 -0.009844075 0.000160062 -0.000213432 -0.000073243 0.000433186 0.000142596 0.000284789 -0.000073925 -0.000086167 0.000237280 0.000268435 -0.000461509 -0.002271482 0.000658068 -0.000214524 -0.000780770 -0.000561802 0.005327920 -0.002926395 -0.001575594 -0.001696310 0.000434522 -0.000126282 -0.002649142 0.002983326 0.000929375 0.000627151 -0.003595627 -0.000436568 -0.000215644 0.000470607 0.000023136 -0.000238377 0.000693249 -0.000179459 -0.001798560 -0.002632048 0.001149155 0.008731928 -0.014532103 0.017404585 -0.024688399 -0.006564380 0.003254804 -0.016549681 0.019015709 -0.006700289 0.019513064 0.012509864 -0.015835586 0.133226032 0.027213990 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7863 0.8718 0.7865 0.7863 0.7871 0.7865 0.7863 0.7862 0.7861 0.7861 0.7861 0.7861 0.7861 0.7861 0.7860 0.7860 0.7860 0.7859 0.7857 0.7857 0.7857 0.7857 0.7859 0.7860 0.7861 0.7860 0.7859 0.7857 0.7862 0.7861 0.7861 0.7861 0.7860 0.7860 0.7860 0.7860 0.7859 0.7859 0.7858 0.7858 0.7859 0.7858 0.7858 0.7858 0.7859 0.7859 0.7859 0.7859 0.7860 0.7860 0.7860 0.7860 0.7860 0.7860 0.7860 0.7860 0.7860 0.7860 0.7860 0.7860 0.7860 0.7860 0.7860 0.7860 open 1 1 1 -736.112056863920 -736.112059585075 -0.000002721155 -736.112059736541 -0.000000151466 -736.112059742248 -0.000000005707 -736.112059746805 -0.000000004557 -736.112059747086 -0.000000000280 -736.112059747179 -0.000000000093 -736.112059747203 -0.000000000025 -736.112059747 8 0.7860 7.281273426318e+02 -4.153903994386e+03 1.467281986201e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572610098 LenY= 1572487157 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. 0.7860 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C N H H H H H C C C H C H H H B C H H C H C O O C H H H H H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 13 1 1 13 1 13 17 17 13 1 1 1 1 1 1 1 0.05642 -0.05059 0.09106 -0.05102 0.05600 -0.00211 -0.00754 -0.00513 0.00187 0.00190 -0.00511 -0.00742 -0.00748 0.00010 0.00136 0.00027 0.00137 -0.00003 -0.00003 0.02088 -0.00033 0.00023 -0.00001 0.00100 -0.00005 0.00046 0.00007 0.00176 0.00001 0.00003 0.00000 0.00003 0.00265 -0.00006 -0.00008 0.00275 63.42390 -56.87752 102.37168 -57.35273 62.95203 -0.68058 -33.70154 -22.94317 8.34132 8.49414 -22.83216 -8.34126 -8.40412 0.10909 6.06154 0.29804 6.10184 -0.11695 -0.12534 29.95581 -0.36772 1.03030 -0.04319 1.12356 -0.23480 0.51649 -0.04272 -1.06476 0.00996 0.11559 0.00777 0.14880 11.85689 -0.25918 -0.37966 12.27426 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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)|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)|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) 0 2-A -736.1120597 0.785962 0. 0.750813 7.483E-9 7.36E-6 0.937538,-1.1926635,0.2551256,-0.6597413,-5.0416704,-2.9963914 C01 [X(C13H19B1N1O2)] 0.4592072 -0.4142743 0.5936486 0.000000459 0.000002338 0.000000560 0.000002789 0.000001343 0.000002742 -0.000001640 0.000000576 -0.000003678 -0.000000238 0.000000816 0.000003278 -0.000002202 -0.000000666 -0.000000946 0.000000600 0.000000785 -0.000001733 0.000000762 0.000002277 0.000000742 -0.000000564 -0.000000116 0.000001268 -0.000000258 0.000001841 0.000000455 -0.000000435 -0.000001300 -0.000000577 -0.000000469 -0.000000987 0.000000768 0.000005654 -0.000032796 -0.000014346 -0.000017030 0.000029413 0.000018807 -0.000019604 -0.000007410 0.000014329 -0.000003954 0.000010351 -0.000000100 0.000011618 -0.000020292 -0.000019780 -0.000002448 -0.000003210 -0.000001001 0.000000662 0.000004212 -0.000004071 -0.000003571 0.000002080 0.000003323 0.000006338 0.000005738 0.000000091 0.000005179 -0.000003433 0.000001896 -0.000002050 0.000000197 -0.000002081 -0.000000384 0.000001934 -0.000002213 -0.000001999 0.000000291 -0.000003443 -0.000000960 0.000000425 -0.000000739 0.000000349 0.000003620 -0.000007049 0.000005656 -0.000010511 0.000007053 0.000000257 0.000002681 -0.000000192 -0.000001034 0.000004950 -0.000006949 0.000000242 -0.000001142 -0.000001339 0.000003683 -0.000000669 -0.000002110 -0.000006685 -0.000003103 -0.000000740 0.000009169 -0.000008862 -0.000005625 -0.000000679 0.000004057 0.000009713 0.000005286 0.000006034 0.000004710 0.000007501 0.000008534 0.000008978 212.95559999999995 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,29,24,26,28,27/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,4.3,5.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:36nC3C3C3C3C3NHHHHHCCCHCHHHBC3HHC3HC3OO1CHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;s13;s16;s14;s12;/rC:1.8768,1.0915,-1.3483;3.1234,.5939,-1.6016;3.8893,-.0116,-.5781;3.3063,-.067,.7081;2.0549,.4322,.9372;1.2887,1.0199,-.0775;4.8873,-.4045,-.7697;1.2688,1.5628,-2.1186;3.5177,.6813,-2.6158;3.8457,-.5117,1.5466;1.5829,.392,1.9171;-1.0196,2.1123,-.9202;-.8218,1.3703,1.5408;-2.3858,2.1065,-.2064;-1.052,1.6076,-1.8985;-2.0808,2.2251,1.2951;-.2569,1.6739,2.437;-2.8795,1.1429,-.4128;-1.8557,3.2778,1.54;-.0545,1.4638,.1561;.9355,-2.4388,-.182;.6454,-2.7833,.8131;1.9729,-2.5797,-.4927;.0549,-1.8484,-.9911;.3371,-1.4928,-1.9845;-1.3634,-1.5934,-.6452;-1.6894,-1.9935,.592;-2.1512,-1.0708,-1.3954;-3.0319,-1.7744,.9911;-3.7335,-2.2255,.2753;-3.1391,-2.2415,1.9764;-3.2459,-.6973,1.0618;-1.0918,.3077,1.6975;-2.9381,1.9359,1.9245;-3.0682,2.8955,-.5589;-.6827,3.1506,-1.1107; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 102 C1[X(C13H19BNO2)] 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 0 0 0 0 212.95559999999995 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,29,24,26,28,27/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,4.3,5.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:36nC3C3C3C3C3NHHHHHCCCHCHHHBC3HHC3HC3OO1CHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;s13;s16;s14;s12;/rC:1.8768,1.0915,-1.3483;3.1234,.5939,-1.6016;3.8893,-.0116,-.5781;3.3063,-.067,.7081;2.0549,.4322,.9372;1.2887,1.0199,-.0775;4.8873,-.4045,-.7697;1.2688,1.5628,-2.1186;3.5177,.6813,-2.6158;3.8457,-.5117,1.5466;1.5829,.392,1.9171;-1.0196,2.1123,-.9202;-.8218,1.3703,1.5408;-2.3858,2.1065,-.2064;-1.052,1.6076,-1.8985;-2.0808,2.2251,1.2951;-.2569,1.6739,2.437;-2.8795,1.1429,-.4128;-1.8557,3.2778,1.54;-.0545,1.4638,.1561;.9355,-2.4388,-.182;.6454,-2.7833,.8131;1.9729,-2.5797,-.4927;.0549,-1.8484,-.9911;.3371,-1.4928,-1.9845;-1.3634,-1.5934,-.6452;-1.6894,-1.9935,.592;-2.1512,-1.0708,-1.3954;-3.0319,-1.7744,.9911;-3.7335,-2.2255,.2753;-3.1391,-2.2415,1.9764;-3.2459,-.6973,1.0618;-1.0918,.3077,1.6975;-2.9381,1.9359,1.9245;-3.0682,2.8955,-.5589;-.6827,3.1506,-1.1107; 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 33 34 35 36 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 1 1 11 12 1 1 12 1 12 16 16 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 1 1 3 0 1 1 0 1 0 0 0 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "44_COOMe_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 R36 R37 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 12 13 13 13 13 14 14 14 16 16 21 21 21 24 24 26 26 27 29 29 29 32 2 6 8 3 9 4 7 5 10 6 11 20 14 15 20 36 16 17 20 33 16 18 35 19 34 22 23 24 25 26 27 28 29 30 31 32 33 1.3659 1.4021 1.0887 1.4145 1.0917 1.4133 1.0896 1.3666 1.0917 1.4008 1.0884 1.4338 1.5414 1.1013 1.5844 1.1082 1.5414 1.102 1.5859 1.1075 1.5368 1.1022 1.1011 1.104 1.1022 1.0923 1.0921 1.3337 1.0922 1.482 1.3405 1.2069 1.4176 1.0992 1.0957 1.1005 2.4605 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 14 15 15 20 16 16 16 17 17 20 12 12 12 16 16 18 13 13 13 14 14 19 6 6 12 22 22 23 21 21 25 24 24 27 26 27 27 27 30 30 31 29 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 21 21 21 24 24 24 26 26 26 27 29 29 29 29 29 29 32 33 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 15 20 36 20 36 36 17 20 33 20 33 33 16 18 35 18 35 35 14 19 34 19 34 34 12 13 13 23 24 24 25 26 26 27 28 28 29 30 31 32 31 32 32 33 32 122.1553 122.4268 115.4162 121.0602 118.2119 120.7267 116.8701 121.5437 121.581 121.0636 120.7441 118.1923 122.1833 122.3146 115.4999 116.6561 121.6513 121.6187 112.5568 102.9324 110.6437 115.7058 106.5989 108.3661 113.3003 102.9032 110.8217 116.4777 105.9154 107.34 106.0358 108.2734 113.4785 109.8374 112.3626 106.7904 105.9644 109.0822 113.5014 109.3187 112.5381 106.3852 125.9224 125.2586 108.8166 118.0925 121.1284 120.7744 121.6915 124.5022 113.801 113.3788 123.647 122.973 116.3584 110.9626 106.2571 110.7026 110.3761 108.629 109.9055 104.2489 124.6648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 15 15 15 20 20 20 36 36 36 14 14 15 15 36 36 17 17 17 20 20 20 33 33 33 16 16 17 17 33 33 16 17 20 12 12 12 18 18 18 35 35 35 22 22 23 23 21 21 25 25 24 28 26 26 26 27 30 31 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 21 21 21 21 24 24 24 24 26 26 27 27 27 29 29 29 32 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 20 20 20 20 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 33 33 33 16 16 16 16 16 16 16 16 16 24 24 24 24 26 26 26 26 27 27 29 29 29 32 32 32 33 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 12 13 12 13 16 18 35 16 18 35 16 18 35 6 13 6 13 6 13 14 19 34 14 19 34 14 19 34 6 12 6 12 6 12 32 32 32 13 19 34 13 19 34 13 19 34 25 26 25 26 27 28 27 28 29 29 30 31 32 33 33 33 13 -0.5832 179.8036 179.9235 0.3104 1.1966 -175.7257 -179.277 3.8007 -0.3577 -179.5399 179.2458 0.0636 0.6478 -179.3974 179.8297 -0.2156 -0.0086 179.422 -179.9645 -0.5339 -0.9004 176.023 179.6327 -3.4439 -1.9026 177.4729 -178.6724 0.7031 154.8143 36.9908 -81.3751 29.5545 -88.269 153.3651 -86.0388 156.1377 37.7718 168.4516 -11.0097 45.2661 -134.1951 -74.3302 106.2085 156.3392 38.7543 -79.665 29.7068 -87.8781 153.7026 -84.7652 157.6498 39.2305 169.2389 -11.2954 44.6657 -135.8686 -73.7887 105.677 17.8191 141.0831 -93.8363 -38.4165 79.0103 -163.0123 78.3603 -164.2129 -46.2355 -162.9225 -45.4957 72.4817 179.4701 0.3598 0.2684 -178.8419 1.239 -179.1515 -177.9336 1.6759 179.7527 0.1401 54.8148 174.8219 -65.8811 -30.6178 -152.6907 86.4559 158.6749 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00096 0.00135 0.00206 0.00294 0.00333 0.00439 0.00705 0.00870 0.01093 0.01272 0.01297 0.01560 0.01623 0.01810 0.01948 0.02132 0.02213 0.02275 0.02446 0.02568 0.02663 0.02806 0.03076 0.03252 0.03542 0.03852 0.04007 0.04057 0.04190 0.04443 0.04929 0.05165 0.05639 0.06215 0.06387 0.06565 0.06853 0.07050 0.07272 0.08230 0.08888 0.09505 0.09843 0.10052 0.10582 0.10818 0.11358 0.11791 0.12290 0.12717 0.12725 0.13213 0.15320 0.15984 0.17538 0.17814 0.18426 0.19090 0.19567 0.21139 0.21549 0.22080 0.22680 0.23968 0.24894 0.26644 0.26894 0.27710 0.28532 0.30408 0.31599 0.32632 0.33214 0.33598 0.33821 0.33891 0.34086 0.34188 0.34226 0.34329 0.34688 0.35415 0.36518 0.36676 0.36684 0.36729 0.36826 0.37079 0.37252 0.37582 0.37746 0.38266 0.40297 0.40551 0.43899 0.44649 0.46993 0.50991 0.55600 0.65503 0.92177 1.47110 Angle between quadratic step and forces= 71.76 degrees. 1 2 0.00036770 0.00000057 0.00000013 0.00000001 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 R36 R37 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 A60 A61 A62 A63 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 2.58127 2.64957 2.05725 2.67296 2.06293 2.67068 2.05898 2.58258 2.06308 2.64708 2.05670 2.70958 2.91279 2.08117 2.99409 2.09412 2.91291 2.08240 2.99683 2.09295 2.90412 2.08282 2.08082 2.08621 2.08284 2.06415 2.06371 2.52034 2.06388 2.80063 2.53326 2.28062 2.67882 2.07711 2.07053 2.07961 4.64967 2.13201 2.13675 2.01439 2.11290 2.06319 2.10708 2.03977 2.12134 2.12199 2.11296 2.10738 2.06285 2.13250 2.13479 2.01585 2.03603 2.12322 2.12265 1.96449 1.79651 1.93110 2.01945 1.86050 1.89135 1.97746 1.79600 1.93420 2.03292 1.84857 1.87344 1.85067 1.88973 1.98057 1.91702 1.96110 1.86384 1.84943 1.90384 1.98097 1.90797 1.96416 1.85677 2.19776 2.18618 1.89921 2.06110 2.11409 2.10791 2.12392 2.17297 1.98620 1.97883 2.15805 2.14628 2.03084 1.93666 1.85454 1.93212 1.92643 1.89593 1.91821 1.81949 2.17581 -0.01018 3.13817 3.14026 0.00542 0.02088 -3.06699 -3.12897 0.06634 -0.00624 -3.13356 3.12843 0.00111 0.01131 -3.13108 3.13862 -0.00376 -0.00015 3.13151 -3.14097 -0.00932 -0.01572 3.07218 3.13518 -0.06011 -0.03321 3.09749 -3.11842 0.01227 2.70202 0.64561 -1.42026 0.51582 -1.54058 2.67673 -1.50166 2.72512 0.65924 2.94003 -0.19215 0.79004 -2.34215 -1.29731 1.85369 2.72863 0.67639 -1.39042 0.51848 -1.53376 2.68262 -1.47943 2.75151 0.68470 2.95378 -0.19714 0.77956 -2.37135 -1.28786 1.84441 0.31100 2.46237 -1.63775 -0.67049 1.37899 -2.84510 1.36765 -2.86606 -0.80696 -2.84353 -0.79405 1.26504 3.13234 0.00628 0.00468 -3.12138 0.02162 -3.12678 -3.10553 0.02925 3.13728 0.00245 0.95670 3.05122 -1.14984 -0.53438 -2.66496 1.50894 2.76940 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00006 -0.00003 -0.00003 0.00005 -0.00007 -0.00001 0.00003 0.00003 -0.00003 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00149 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 0.00007 0.00004 -0.00013 0.00034 0.00001 -0.00036 0.00003 0.00005 0.00009 0.00004 -0.00000 -0.00022 -0.00004 0.00002 -0.00007 0.00014 -0.00009 0.00005 0.00011 -0.00003 0.00001 -0.00007 0.00008 -0.00010 0.00003 -0.00000 -0.00003 0.00003 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00004 -0.00002 -0.00004 0.00009 -0.00002 -0.00002 0.00001 -0.00051 -0.00038 0.00005 0.00002 0.00006 0.00003 -0.00009 -0.00012 -0.00011 -0.00014 0.00002 0.00004 0.00006 0.00007 -0.00005 -0.00006 -0.00006 -0.00008 0.00001 0.00001 0.00002 0.00002 0.00006 0.00010 0.00006 0.00010 0.00005 0.00003 0.00001 -0.00000 0.00048 0.00033 0.00030 0.00000 -0.00015 -0.00018 0.00045 0.00030 0.00027 -0.00022 -0.00020 -0.00053 -0.00052 -0.00050 -0.00048 -0.00016 -0.00012 0.00002 -0.00027 -0.00023 -0.00008 -0.00008 -0.00004 0.00011 0.00032 0.00031 0.00021 0.00020 0.00035 0.00034 0.00032 0.00041 0.00034 0.00018 0.00017 0.00005 0.00025 0.00024 0.00012 0.00036 0.00035 0.00022 0.00001 0.00002 0.00002 0.00003 -0.00005 -0.00003 -0.00004 -0.00003 0.00019 0.00018 0.00085 0.00079 0.00082 -0.00091 -0.00094 -0.00091 0.00058 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00006 -0.00003 -0.00003 0.00005 -0.00007 -0.00001 0.00003 0.00003 -0.00003 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00149 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 0.00007 0.00004 -0.00013 0.00034 0.00001 -0.00036 0.00003 0.00005 0.00009 0.00004 -0.00000 -0.00022 -0.00004 0.00002 -0.00007 0.00014 -0.00009 0.00005 0.00011 -0.00003 0.00001 -0.00007 0.00008 -0.00010 0.00003 -0.00000 -0.00003 0.00003 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00004 -0.00002 -0.00004 0.00009 -0.00002 -0.00002 0.00001 -0.00051 -0.00038 0.00005 0.00002 0.00006 0.00003 -0.00009 -0.00012 -0.00011 -0.00014 0.00002 0.00004 0.00006 0.00007 -0.00005 -0.00006 -0.00006 -0.00008 0.00001 0.00001 0.00002 0.00002 0.00006 0.00010 0.00006 0.00010 0.00005 0.00003 0.00001 -0.00000 0.00048 0.00033 0.00030 0.00000 -0.00015 -0.00018 0.00045 0.00030 0.00027 -0.00022 -0.00020 -0.00053 -0.00052 -0.00050 -0.00048 -0.00016 -0.00012 0.00002 -0.00027 -0.00023 -0.00008 -0.00008 -0.00004 0.00011 0.00032 0.00031 0.00021 0.00020 0.00035 0.00034 0.00032 0.00041 0.00034 0.00018 0.00017 0.00005 0.00025 0.00024 0.00012 0.00036 0.00035 0.00022 0.00001 0.00002 0.00002 0.00003 -0.00005 -0.00003 -0.00004 -0.00003 0.00019 0.00018 0.00085 0.00079 0.00082 -0.00091 -0.00094 -0.00091 0.00058 2.58127 2.64957 2.05725 2.67295 2.06293 2.67070 2.05898 2.58257 2.06308 2.64708 2.05670 2.70957 2.91285 2.08114 2.99406 2.09417 2.91284 2.08238 2.99686 2.09298 2.90409 2.08281 2.08082 2.08622 2.08285 2.06415 2.06371 2.52034 2.06387 2.80063 2.53328 2.28062 2.67883 2.07712 2.07053 2.07960 4.65115 2.13201 2.13676 2.01439 2.11290 2.06318 2.10708 2.03977 2.12134 2.12198 2.11296 2.10738 2.06285 2.13250 2.13479 2.01585 2.03604 2.12324 2.12262 1.96456 1.79655 1.93097 2.01978 1.86051 1.89099 1.97750 1.79605 1.93429 2.03296 1.84857 1.87322 1.85063 1.88974 1.98050 1.91717 1.96101 1.86390 1.84954 1.90381 1.98098 1.90790 1.96424 1.85667 2.19779 2.18617 1.89918 2.06113 2.11406 2.10791 2.12393 2.17296 1.98620 1.97882 2.15806 2.14628 2.03080 1.93665 1.85449 1.93221 1.92641 1.89592 1.91822 1.81897 2.17543 -0.01013 3.13818 3.14032 0.00545 0.02079 -3.06712 -3.12908 0.06620 -0.00622 -3.13352 3.12848 0.00118 0.01126 -3.13114 3.13856 -0.00384 -0.00014 3.13151 -3.14095 -0.00930 -0.01565 3.07228 3.13525 -0.06001 -0.03316 3.09752 -3.11841 0.01227 2.70250 0.64594 -1.41997 0.51583 -1.54074 2.67654 -1.50121 2.72541 0.65951 2.93982 -0.19236 0.78951 -2.34267 -1.29781 1.85320 2.72847 0.67627 -1.39039 0.51821 -1.53399 2.68253 -1.47951 2.75147 0.68481 2.95410 -0.19684 0.77978 -2.37115 -1.28750 1.84475 0.31132 2.46278 -1.63741 -0.67031 1.37916 -2.84505 1.36790 -2.86582 -0.80684 -2.84317 -0.79370 1.26527 3.13235 0.00629 0.00471 -3.12135 0.02158 -3.12682 -3.10557 0.02922 3.13747 0.00262 0.95755 3.05201 -1.14902 -0.53529 -2.66589 1.50803 2.76998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001700 0.000368 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.646979e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 12 13 13 13 13 14 14 14 16 16 21 21 21 24 24 26 26 27 29 29 29 32 2 6 8 3 9 4 7 5 10 6 11 20 14 15 20 36 16 17 20 33 16 18 35 19 34 22 23 24 25 26 27 28 29 30 31 32 33 1.3659 1.4021 1.0887 1.4145 1.0917 1.4133 1.0896 1.3666 1.0917 1.4008 1.0884 1.4338 1.5414 1.1013 1.5844 1.1082 1.5414 1.102 1.5859 1.1075 1.5368 1.1022 1.1011 1.104 1.1022 1.0923 1.0921 1.3337 1.0922 1.482 1.3405 1.2069 1.4176 1.0992 1.0957 1.1005 2.4605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 14 15 15 20 16 16 16 17 17 20 12 12 12 16 16 18 13 13 13 14 14 19 6 6 12 22 22 23 21 21 25 24 24 27 26 27 27 27 30 30 31 29 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 21 21 21 24 24 24 26 26 26 27 29 29 29 29 29 29 32 33 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 15 20 36 20 36 36 17 20 33 20 33 33 16 18 35 18 35 35 14 19 34 19 34 34 12 13 13 23 24 24 25 26 26 27 28 28 29 30 31 32 31 32 32 33 32 122.1553 122.4268 115.4162 121.0602 118.2119 120.7267 116.8701 121.5437 121.581 121.0636 120.7441 118.1923 122.1833 122.3146 115.4999 116.6561 121.6513 121.6187 112.5568 102.9324 110.6437 115.7058 106.5989 108.3661 113.3003 102.9032 110.8217 116.4777 105.9154 107.34 106.0358 108.2734 113.4785 109.8374 112.3626 106.7904 105.9644 109.0822 113.5014 109.3187 112.5381 106.3852 125.9224 125.2586 108.8166 118.0925 121.1284 120.7744 121.6915 124.5022 113.801 113.3788 123.647 122.973 116.3584 110.9626 106.2571 110.7026 110.3761 108.629 109.9055 104.2489 124.6648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 15 15 15 20 20 20 36 36 36 14 14 15 15 36 36 17 17 17 20 20 20 33 33 33 16 16 17 17 33 33 16 17 20 12 12 12 18 18 18 35 35 35 22 22 23 23 21 21 25 25 24 28 26 26 26 27 30 31 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 21 21 21 21 24 24 24 24 26 26 27 27 27 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 20 20 20 20 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 33 33 33 16 16 16 16 16 16 16 16 16 24 24 24 24 26 26 26 26 27 27 29 29 29 32 32 32 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 12 13 12 13 16 18 35 16 18 35 16 18 35 6 13 6 13 6 13 14 19 34 14 19 34 14 19 34 6 12 6 12 6 12 32 32 32 13 19 34 13 19 34 13 19 34 25 26 25 26 27 28 27 28 29 29 30 31 32 33 33 33 -0.5832 179.8036 179.9235 0.3104 1.1966 -175.7257 -179.277 3.8007 -0.3577 -179.5399 179.2458 0.0636 0.6478 -179.3974 179.8297 -0.2156 -0.0086 179.422 -179.9645 -0.5339 -0.9004 176.023 179.6327 -3.4439 -1.9026 177.4729 -178.6724 0.7031 154.8143 36.9908 -81.3751 29.5545 -88.269 153.3651 -86.0388 156.1377 37.7718 168.4516 -11.0097 45.2661 -134.1951 -74.3302 106.2085 156.3392 38.7543 -79.665 29.7068 -87.8781 153.7026 -84.7652 157.6498 39.2305 169.2389 -11.2954 44.6657 -135.8686 -73.7887 105.677 17.8191 141.0831 -93.8363 -38.4165 79.0103 -163.0123 78.3603 -164.2129 -46.2355 -162.9225 -45.4957 72.4817 179.4701 0.3598 0.2684 -178.8419 1.239 -179.1515 -177.9336 1.6759 179.7527 0.1401 54.8148 174.8219 -65.8811 -30.6178 -152.6907 86.4559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 350 A 333 A 333 558 350 63 62 1222.4140126336 36 36 36 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 -0.0314068276 0.000000 1.365949 0.000000 2.420790 1.414470 0.000000 2.759465 2.409364 1.413266 0.000000 2.385431 2.759272 2.420376 1.366641 0.000000 1.402091 2.422861 2.842076 2.422637 1.400776 0.000000 3.411203 2.190980 1.089567 2.190279 3.411186 3.931641 0.000000 1.088652 2.155400 3.423304 3.846858 3.351816 2.112166 4.334053 0.000000 2.113612 1.091654 2.184111 3.413657 3.850450 3.394957 2.542269 2.466151 0.000000 3.850712 3.414042 2.183276 1.091737 2.114083 3.394399 2.541998 4.937472 4.342461 0.000000 3.352423 3.846451 3.421753 2.154635 1.088357 2.111718 4.332699 4.213862 4.937039 2.464594 0.000000 3.100710 4.464793 5.359588 5.110221 3.965542 2.689224 6.422530 2.640997 5.050739 6.053285 4.216973 0.000000 3.963216 5.103142 5.347314 4.449780 3.085414 2.682559 6.409548 4.218872 6.048407 5.032673 2.623233 2.578010 0.000000 4.528079 5.880937 6.633312 6.161204 4.881703 3.833981 7.714948 4.160260 6.533539 6.982834 4.816586 1.541383 2.457817 0.000000 3.024334 4.306895 5.364800 5.347278 4.367581 3.023295 6.371660 2.331591 4.717442 6.352005 4.793666 1.101308 3.455167 2.211580 0.000000 4.892332 6.175358 6.644796 5.883789 4.521774 3.832781 7.728677 4.828198 7.001515 6.532747 4.143644 2.458920 1.541445 1.536793 3.411592 0.000000 4.384079 5.376133 5.396524 4.326211 3.022487 3.023131 6.408216 4.805548 6.384606 4.732976 2.301830 3.470501 1.101956 3.421515 4.408266 2.221289 0.000000 4.847631 6.144001 6.868474 6.401894 5.164862 4.183472 7.927471 4.504868 6.781561 7.197598 5.089723 2.157786 2.846475 1.102181 2.400591 2.173969 3.909086 0.000000 5.201346 6.470300 6.950671 6.206960 4.873798 4.195500 8.022636 5.107759 7.272292 6.845949 4.504924 2.847835 2.169672 2.168646 3.906301 1.103974 2.435834 3.069105 0.000000 2.476220 3.734325 4.274255 3.734055 2.474683 1.433847 5.363693 2.633458 4.588699 4.587822 2.632704 1.584406 1.585856 2.445265 2.288436 2.445963 2.299463 2.899474 2.906949 0.000000 3.835279 3.999915 3.843546 3.469668 3.278457 3.478257 4.483383 4.458103 4.725053 3.895015 3.583113 5.007967 4.534925 5.629497 4.823862 5.747332 5.019438 5.237929 6.590583 4.040365 0.000000 4.604606 4.834975 4.487848 3.803969 3.513058 3.958730 5.114520 5.279460 5.657854 3.992546 3.490024 5.453737 4.464829 5.842727 5.432653 5.722619 4.828799 5.416873 6.597028 4.354225 1.092302 0.000000 3.770779 3.553117 3.205409 3.087678 3.335105 3.687468 3.647193 4.505507 4.186600 3.455872 3.845821 5.581423 5.248638 6.406268 5.353413 6.535649 5.625650 6.116326 7.287015 4.569564 1.092070 1.873280 0.000000 3.477005 3.968975 4.271587 4.078289 3.594374 3.253299 5.048372 3.792223 4.585792 4.753646 3.976414 4.104429 4.188001 4.713141 3.740594 5.136277 4.924958 4.229984 6.027845 3.506907 1.333705 2.116155 2.112309 0.000000 3.074684 3.502003 4.097490 4.254308 3.897782 3.294776 4.833698 3.197293 3.903993 5.073621 4.508513 3.996213 4.686999 4.850797 3.398385 5.515835 5.470786 4.445579 6.323677 3.671034 2.121798 3.096305 2.466253 1.092157 0.000000 4.266358 5.082351 5.486096 5.095869 4.276910 3.766348 6.364034 4.365897 5.734340 5.754072 4.380404 3.731695 3.722286 3.863502 3.451635 4.342825 4.625884 3.136804 5.361504 3.420735 2.492875 2.752798 3.482406 1.482032 2.166942 0.000000 5.098996 5.888085 6.034797 5.355587 4.474703 4.289304 6.901647 5.361510 6.675214 5.809016 4.260805 4.426347 3.601128 4.234640 4.424545 4.294648 4.348016 3.501834 5.358420 3.849103 2.772660 2.474657 3.864322 2.360121 3.316004 1.340543 0.000000 4.571845 5.534830 6.186801 5.934352 5.038958 4.235626 7.097596 4.376607 6.057622 6.703047 5.201511 3.411416 4.043195 3.400517 2.938478 4.255178 5.080169 2.529057 5.254888 3.636876 3.587691 3.953618 4.483256 2.373804 2.591641 1.206854 2.239320 0.000000 6.146654 7.086496 7.312487 6.570273 5.545046 5.255280 8.227466 6.269226 7.870019 7.014606 5.181438 4.775819 3.882793 4.112523 4.869045 4.122286 4.656355 3.241132 5.216265 4.477492 4.190212 3.817308 5.281889 3.669218 4.503727 2.343926 1.417572 2.639362 0.000000 6.716711 7.647812 7.983526 7.376051 6.403711 5.990021 8.872840 6.716055 8.329948 7.873908 6.149103 5.254602 4.796858 4.562323 5.158360 4.855907 5.653747 3.542495 5.950814 5.211555 4.696218 4.446916 5.768766 4.012281 4.713125 2.619974 2.081475 2.574614 1.099160 0.000000 6.879097 7.749879 7.803613 6.919608 5.933503 5.870378 8.679835 7.118405 8.599081 7.208672 5.407082 5.642505 4.313368 4.923146 5.846919 4.640588 4.883591 4.150917 5.683335 5.153406 4.615210 3.996134 5.687172 4.377524 5.322904 3.232009 2.019814 3.703489 1.095676 1.802028 0.000000 5.937184 7.023434 7.353242 6.591966 5.421228 4.980927 8.342032 5.967019 7.821207 7.110600 5.023492 4.096094 3.221898 3.195181 4.346141 3.154711 4.055526 2.386422 4.238191 3.959214 4.697256 4.422152 5.761609 4.054020 4.769765 2.694544 2.079313 2.715855 1.100480 1.786616 1.797948 0.000000 4.324814 5.360418 5.485603 4.523610 3.239668 3.053693 6.507266 4.659456 6.323907 5.007360 2.685072 3.180248 1.107540 2.921456 3.823940 2.194627 1.763604 2.889060 3.070798 2.188274 3.896901 3.654350 4.746238 3.632140 4.340564 3.029192 2.621945 3.548011 2.932240 3.926631 3.281414 2.460498 0.000000 5.882809 7.139755 7.527883 6.669631 5.307163 4.765853 8.600777 5.846689 7.991595 7.221765 4.777376 3.435686 2.223933 2.207951 4.275593 1.102191 2.742273 2.468883 1.766375 3.415457 6.211287 6.028864 7.095878 5.637355 6.145147 4.640966 4.332971 4.547631 3.827051 4.546420 4.182558 2.787904 2.472095 0.000000 5.322649 6.687353 7.540453 7.142581 5.878168 4.767887 8.615405 4.797731 7.246218 7.990316 5.833635 2.222774 3.432405 1.101124 2.741993 2.204962 4.286149 1.768742 2.453949 3.412256 6.680306 6.922558 7.442761 5.696046 5.734566 4.802444 5.208415 4.155912 4.920521 5.230972 5.728993 3.945366 3.961578 2.665531 0.000000 3.293576 4.611356 5.584508 5.438162 4.367908 3.081261 6.616712 2.710260 5.099671 6.401650 4.680887 1.108159 3.196740 2.192778 1.771489 2.932370 3.866233 3.056730 2.901407 2.201091 5.892631 6.377823 6.345930 5.054565 4.833733 4.815154 5.511314 4.478565 5.847399 6.334937 6.681254 5.108401 4.016895 3.971715 2.461742 0.000000 C13H19BNO2(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 0 0 0 0 212.95559999999995 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,29,24,26,28,27/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,4.3,5.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:36nC3C3C3C3C3NHHHHHCCCHCHHHBC3HHC3HC3OO1CHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;s13;s16;s14;s12;/rC:2.1026,.8296,-1.0509;3.3447,.2617,-1.0706;3.9164,-.2841,.1024;3.1464,-.2046,1.2849;1.9032,.363,1.28;1.329,.8918,.1169;4.9095,-.7323,.0972;1.6419,1.2571,-1.9398;3.8896,.2452,-2.0164;3.5305,-.597,2.2284;1.2892,.4267,2.1763;-.7668,2.0005,-1.1522;-.9772,1.466,1.361;-2.2223,2.1119,-.6572;-.68,1.4151,-2.081;-2.1382,2.347,.8591;-.5366,1.8224,2.3061;-2.7304,1.1551,-.8598;-1.8964,3.4069,1.0516;-.0085,1.4085,.1067;.8115,-2.5458,.2334;.3585,-2.7911,1.1966;1.8746,-2.755,.0969;.0938,-1.9919,-.7448;.5393,-1.7351,-1.7084;-1.3446,-1.6505,-.6408;-1.8719,-1.9289,.5598;-1.9829,-1.1629,-1.5415;-3.2452,-1.6218,.7305;-3.8555,-2.104,-.0461;-3.5226,-1.9974,1.7217;-3.4097,-.5347,.6824;-1.3238,.4328,1.5581;-3.0939,2.1483,1.3711;-2.8017,2.8947,-1.1711;-.3504,3.0041,-1.3704; 0.6280609 0.3820124 0.3013167 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 349 349 349 349 349 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -736.112059747199 -736.112059747 1 0.7860 7.281273417544e+02 -4.153903992495e+03 1.467281985188e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572610098 LenY= 1572487157 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. 0.7860 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.38D-14 1.00D-09 XBig12= 1.89D+02 5.94D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.38D-14 1.00D-09 XBig12= 1.91D+01 9.40D-01. 108 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 8.86D-01 1.61D-01. 108 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 1.48D-02 1.66D-02. 108 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 1.22D-04 8.49D-04. 108 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 1.10D-06 8.36D-05. 108 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 1.06D-08 6.78D-06. 52 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 9.59D-11 5.91D-07. 9 vectors produced by pass 8 Test12= 3.38D-14 1.00D-09 XBig12= 7.43D-13 6.62D-08. 3 vectors produced by pass 9 Test12= 3.38D-14 1.00D-09 XBig12= 6.95D-15 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 820 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.131 -32.212 131.383 -0.915 -11.943 146.042 204.493 -31.576 144.729 6.238 -17.081 179.442 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C N H H H H H C C C H C H H H B C H H C H C O O C H H H H H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 13 1 1 13 1 13 17 17 13 1 1 1 1 1 1 1 0.05642 -0.05059 0.09106 -0.05102 0.05600 -0.00211 -0.00754 -0.00513 0.00187 0.00190 -0.00511 -0.00742 -0.00748 0.00010 0.00136 0.00027 0.00137 -0.00003 -0.00003 0.02088 -0.00033 0.00023 -0.00001 0.00100 -0.00005 0.00046 0.00007 0.00176 0.00001 0.00003 0.00000 0.00003 0.00265 -0.00006 -0.00008 0.00275 63.42374 -56.87748 102.37180 -57.35286 62.95214 -0.68051 -33.70158 -22.94313 8.34130 8.49417 -22.83221 -8.34121 -8.40406 0.10908 6.06155 0.29803 6.10183 -0.11695 -0.12534 29.95562 -0.36798 1.03038 -0.04311 1.12380 -0.23488 0.51637 -0.04270 -1.06485 0.00996 0.11559 0.00777 0.14880 11.85683 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-0.0017 0.0037 -0.278 -0.222 0.5 -0.099 -0.079 0.178 -0.093 -0.074 0.167 14 C 13 0.1258 0.9714 0.2014 0.7122 0.0529 -0.7 0.6906 -0.2315 0.6852 -0.0032 -0.0022 0.0054 -1.715 -1.19 2.905 -0.612 -0.425 1.037 -0.572 -0.397 0.969 15 H 1 0.3328 0.5264 0.7824 0.2112 0.767 -0.6059 0.919 -0.3669 -0.1441 -0.0019 -0.0018 0.0038 -0.26 -0.245 0.505 -0.093 -0.087 0.18 -0.087 -0.082 0.168 16 C 13 0.5572 0.8136 0.1658 0.5031 -0.4896 0.7121 -0.6606 0.3134 0.6822 -0.0032 -0.0022 0.0053 -1.686 -1.156 2.842 -0.602 -0.412 1.014 -0.563 -0.386 0.948 17 H 1 -0.2562 -0.4512 0.8548 -0.0274 0.8874 0.4602 0.9662 -0.0945 0.2398 -0.0015 -0.0015 0.003 -0.81 -0.779 1.59 -0.289 -0.278 0.567 -0.27 -0.26 0.53 18 H 1 0.5968 0.5303 0.6022 -0.2361 -0.6012 0.7634 0.7669 -0.5977 -0.2336 -0.0015 -0.0014 0.0029 -0.81 -0.758 1.569 -0.289 -0.271 0.56 -0.27 -0.253 0.523 19 H 1 -0.0746 -0.1811 0.9806 0.9479 -0.3184 0.0133 0.3098 0.9305 0.1954 -0.0522 -0.0353 0.0875 -8.94 -6.041 14.98 -3.19 -2.155 5.345 -2.982 -2.015 4.997 20 B 11 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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) 0 2-A -736.1120597 0.785962 0. 0.750813 3.054E-9 7.359E-6 0.3037281 0.3218955 -735.7901642 -735.7892201 -735.8568479 0.9375434,-1.1926632,0.2551198,-0.6597474,-5.0416693,-2.9963917 C01 [X(C13H19B1N1O2)] 0.4592083 -0.4142751 0.5936504 -0.1006531 0.0005882 -0.089912 0.0177281 -0.08275 -0.0017162 -0.0632293 -0.0253637 0.125975 0.2391513 -0.1331872 0.0229927 -0.1878464 -0.0192969 -0.0721388 0.1067724 -0.1180538 0.1303818 -0.2877983 0.0092374 0.0169739 0.0578605 -0.2178044 0.0134771 0.0307411 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AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,29,24,26,28,27/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,4.3,5.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:36nC3C3C3C3C3NHHHHHCCCHCHHHBC3HHC3HC3OO1CHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;s13;s16;s14;s12;/rC:1.8768,1.0915,-1.3483;3.1234,.5939,-1.6016;3.8893,-.0116,-.5781;3.3063,-.067,.7081;2.0549,.4322,.9372;1.2887,1.0199,-.0775;4.8873,-.4045,-.7697;1.2688,1.5628,-2.1186;3.5177,.6813,-2.6158;3.8457,-.5117,1.5466;1.5829,.392,1.9171;-1.0196,2.1123,-.9202;-.8218,1.3703,1.5408;-2.3858,2.1065,-.2064;-1.052,1.6076,-1.8985;-2.0808,2.2251,1.2951;-.2569,1.6739,2.437;-2.8795,1.1429,-.4128;-1.8557,3.2778,1.54;-.0545,1.4638,.1561;.9355,-2.4388,-.182;.6454,-2.7833,.8131;1.9729,-2.5797,-.4927;.0549,-1.8484,-.9911;.3371,-1.4928,-1.9845;-1.3634,-1.5934,-.6452;-1.6894,-1.9935,.592;-2.1512,-1.0708,-1.3954;-3.0319,-1.7744,.9911;-3.7335,-2.2255,.2753;-3.1391,-2.2415,1.9764;-3.2459,-.6973,1.0618;-1.0918,.3077,1.6975;-2.9381,1.9359,1.9245;-3.0682,2.8955,-.5589;-.6827,3.1506,-1.1107; Gaussian 16 8-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 102 C1[X(C13H19BNO2)] 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 0 0 0 0 212.95559999999995 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,29,24,26,28,27/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,4.3,5.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:36nC3C3C3C3C3NHHHHHCCCHCHHHBC3HHC3HC3OO1CHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;s13;s16;s14;s12;/rC:1.8768,1.0915,-1.3483;3.1234,.5939,-1.6016;3.8893,-.0116,-.5781;3.3063,-.067,.7081;2.0549,.4322,.9372;1.2887,1.0199,-.0775;4.8873,-.4045,-.7697;1.2688,1.5628,-2.1186;3.5177,.6813,-2.6158;3.8457,-.5117,1.5466;1.5829,.392,1.9171;-1.0196,2.1123,-.9202;-.8218,1.3703,1.5408;-2.3858,2.1065,-.2064;-1.052,1.6076,-1.8985;-2.0808,2.2251,1.2951;-.2569,1.6739,2.437;-2.8795,1.1429,-.4128;-1.8557,3.2778,1.54;-.0545,1.4638,.1561;.9355,-2.4388,-.182;.6454,-2.7833,.8131;1.9729,-2.5797,-.4927;.0549,-1.8484,-.9911;.3371,-1.4928,-1.9845;-1.3634,-1.5934,-.6452;-1.6894,-1.9935,.592;-2.1512,-1.0708,-1.3954;-3.0319,-1.7744,.9911;-3.7335,-2.2255,.2753;-3.1391,-2.2415,1.9764;-3.2459,-.6973,1.0618;-1.0918,.3077,1.6975;-2.9381,1.9359,1.9245;-3.0682,2.8955,-.5589;-.6827,3.1506,-1.1107; chk=44_COOMe_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 33 34 35 36 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 1 1 11 12 1 1 12 1 12 16 16 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 1 1 3 0 1 1 0 1 0 0 0 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "44_COOMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 897 A 793 A 793 1190 897 63 62 1222.4140126336 36 36 36 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 -0.0314068276 0.000000 1.365949 0.000000 2.420790 1.414470 0.000000 2.759465 2.409364 1.413266 0.000000 2.385431 2.759272 2.420376 1.366641 0.000000 1.402091 2.422861 2.842076 2.422637 1.400776 0.000000 3.411203 2.190980 1.089567 2.190279 3.411186 3.931641 0.000000 1.088652 2.155400 3.423304 3.846858 3.351816 2.112166 4.334053 0.000000 2.113612 1.091654 2.184111 3.413657 3.850450 3.394957 2.542269 2.466151 0.000000 3.850712 3.414042 2.183276 1.091737 2.114083 3.394399 2.541998 4.937472 4.342461 0.000000 3.352423 3.846451 3.421753 2.154635 1.088357 2.111718 4.332699 4.213862 4.937039 2.464594 0.000000 3.100710 4.464793 5.359588 5.110221 3.965542 2.689224 6.422530 2.640997 5.050739 6.053285 4.216973 0.000000 3.963216 5.103142 5.347314 4.449780 3.085414 2.682559 6.409548 4.218872 6.048407 5.032673 2.623233 2.578010 0.000000 4.528079 5.880937 6.633312 6.161204 4.881703 3.833981 7.714948 4.160260 6.533539 6.982834 4.816586 1.541383 2.457817 0.000000 3.024334 4.306895 5.364800 5.347278 4.367581 3.023295 6.371660 2.331591 4.717442 6.352005 4.793666 1.101308 3.455167 2.211580 0.000000 4.892332 6.175358 6.644796 5.883789 4.521774 3.832781 7.728677 4.828198 7.001515 6.532747 4.143644 2.458920 1.541445 1.536793 3.411592 0.000000 4.384079 5.376133 5.396524 4.326211 3.022487 3.023131 6.408216 4.805548 6.384606 4.732976 2.301830 3.470501 1.101956 3.421515 4.408266 2.221289 0.000000 4.847631 6.144001 6.868474 6.401894 5.164862 4.183472 7.927471 4.504868 6.781561 7.197598 5.089723 2.157786 2.846475 1.102181 2.400591 2.173969 3.909086 0.000000 5.201346 6.470300 6.950671 6.206960 4.873798 4.195500 8.022636 5.107759 7.272292 6.845949 4.504924 2.847835 2.169672 2.168646 3.906301 1.103974 2.435834 3.069105 0.000000 2.476220 3.734325 4.274255 3.734055 2.474683 1.433847 5.363693 2.633458 4.588699 4.587822 2.632704 1.584406 1.585856 2.445265 2.288436 2.445963 2.299463 2.899474 2.906949 0.000000 3.835279 3.999915 3.843546 3.469668 3.278457 3.478257 4.483383 4.458103 4.725053 3.895015 3.583113 5.007967 4.534925 5.629497 4.823862 5.747332 5.019438 5.237929 6.590583 4.040365 0.000000 4.604606 4.834975 4.487848 3.803969 3.513058 3.958730 5.114520 5.279460 5.657854 3.992546 3.490024 5.453737 4.464829 5.842727 5.432653 5.722619 4.828799 5.416873 6.597028 4.354225 1.092302 0.000000 3.770779 3.553117 3.205409 3.087678 3.335105 3.687468 3.647193 4.505507 4.186600 3.455872 3.845821 5.581423 5.248638 6.406268 5.353413 6.535649 5.625650 6.116326 7.287015 4.569564 1.092070 1.873280 0.000000 3.477005 3.968975 4.271587 4.078289 3.594374 3.253299 5.048372 3.792223 4.585792 4.753646 3.976414 4.104429 4.188001 4.713141 3.740594 5.136277 4.924958 4.229984 6.027845 3.506907 1.333705 2.116155 2.112309 0.000000 3.074684 3.502003 4.097490 4.254308 3.897782 3.294776 4.833698 3.197293 3.903993 5.073621 4.508513 3.996213 4.686999 4.850797 3.398385 5.515835 5.470786 4.445579 6.323677 3.671034 2.121798 3.096305 2.466253 1.092157 0.000000 4.266358 5.082351 5.486096 5.095869 4.276910 3.766348 6.364034 4.365897 5.734340 5.754072 4.380404 3.731695 3.722286 3.863502 3.451635 4.342825 4.625884 3.136804 5.361504 3.420735 2.492875 2.752798 3.482406 1.482032 2.166942 0.000000 5.098996 5.888085 6.034797 5.355587 4.474703 4.289304 6.901647 5.361510 6.675214 5.809016 4.260805 4.426347 3.601128 4.234640 4.424545 4.294648 4.348016 3.501834 5.358420 3.849103 2.772660 2.474657 3.864322 2.360121 3.316004 1.340543 0.000000 4.571845 5.534830 6.186801 5.934352 5.038958 4.235626 7.097596 4.376607 6.057622 6.703047 5.201511 3.411416 4.043195 3.400517 2.938478 4.255178 5.080169 2.529057 5.254888 3.636876 3.587691 3.953618 4.483256 2.373804 2.591641 1.206854 2.239320 0.000000 6.146654 7.086496 7.312487 6.570273 5.545046 5.255280 8.227466 6.269226 7.870019 7.014606 5.181438 4.775819 3.882793 4.112523 4.869045 4.122286 4.656355 3.241132 5.216265 4.477492 4.190212 3.817308 5.281889 3.669218 4.503727 2.343926 1.417572 2.639362 0.000000 6.716711 7.647812 7.983526 7.376051 6.403711 5.990021 8.872840 6.716055 8.329948 7.873908 6.149103 5.254602 4.796858 4.562323 5.158360 4.855907 5.653747 3.542495 5.950814 5.211555 4.696218 4.446916 5.768766 4.012281 4.713125 2.619974 2.081475 2.574614 1.099160 0.000000 6.879097 7.749879 7.803613 6.919608 5.933503 5.870378 8.679835 7.118405 8.599081 7.208672 5.407082 5.642505 4.313368 4.923146 5.846919 4.640588 4.883591 4.150917 5.683335 5.153406 4.615210 3.996134 5.687172 4.377524 5.322904 3.232009 2.019814 3.703489 1.095676 1.802028 0.000000 5.937184 7.023434 7.353242 6.591966 5.421228 4.980927 8.342032 5.967019 7.821207 7.110600 5.023492 4.096094 3.221898 3.195181 4.346141 3.154711 4.055526 2.386422 4.238191 3.959214 4.697256 4.422152 5.761609 4.054020 4.769765 2.694544 2.079313 2.715855 1.100480 1.786616 1.797948 0.000000 4.324814 5.360418 5.485603 4.523610 3.239668 3.053693 6.507266 4.659456 6.323907 5.007360 2.685072 3.180248 1.107540 2.921456 3.823940 2.194627 1.763604 2.889060 3.070798 2.188274 3.896901 3.654350 4.746238 3.632140 4.340564 3.029192 2.621945 3.548011 2.932240 3.926631 3.281414 2.460498 0.000000 5.882809 7.139755 7.527883 6.669631 5.307163 4.765853 8.600777 5.846689 7.991595 7.221765 4.777376 3.435686 2.223933 2.207951 4.275593 1.102191 2.742273 2.468883 1.766375 3.415457 6.211287 6.028864 7.095878 5.637355 6.145147 4.640966 4.332971 4.547631 3.827051 4.546420 4.182558 2.787904 2.472095 0.000000 5.322649 6.687353 7.540453 7.142581 5.878168 4.767887 8.615405 4.797731 7.246218 7.990316 5.833635 2.222774 3.432405 1.101124 2.741993 2.204962 4.286149 1.768742 2.453949 3.412256 6.680306 6.922558 7.442761 5.696046 5.734566 4.802444 5.208415 4.155912 4.920521 5.230972 5.728993 3.945366 3.961578 2.665531 0.000000 3.293576 4.611356 5.584508 5.438162 4.367908 3.081261 6.616712 2.710260 5.099671 6.401650 4.680887 1.108159 3.196740 2.192778 1.771489 2.932370 3.866233 3.056730 2.901407 2.201091 5.892631 6.377823 6.345930 5.054565 4.833733 4.815154 5.511314 4.478565 5.847399 6.334937 6.681254 5.108401 4.016895 3.971715 2.461742 0.000000 C13H19BNO2(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 0 0 0 0 212.95559999999995 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,29,24,26,28,27/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,4.3,5.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:36nC3C3C3C3C3NHHHHHCCCHCHHHBC3HHC3HC3OO1CHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s26;s27;s29;s29;s29;s13;s16;s14;s12;/rC:2.1026,.8296,-1.0509;3.3447,.2617,-1.0706;3.9164,-.2841,.1024;3.1464,-.2046,1.2849;1.9032,.363,1.28;1.329,.8918,.1169;4.9095,-.7323,.0972;1.6419,1.2571,-1.9398;3.8896,.2452,-2.0164;3.5305,-.597,2.2284;1.2892,.4267,2.1763;-.7668,2.0005,-1.1522;-.9772,1.466,1.361;-2.2223,2.1119,-.6572;-.68,1.4151,-2.081;-2.1382,2.347,.8591;-.5366,1.8224,2.3061;-2.7304,1.1551,-.8598;-1.8964,3.4069,1.0516;-.0085,1.4085,.1067;.8115,-2.5458,.2334;.3585,-2.7911,1.1966;1.8746,-2.755,.0969;.0938,-1.9919,-.7448;.5393,-1.7351,-1.7084;-1.3446,-1.6505,-.6408;-1.8719,-1.9289,.5598;-1.9829,-1.1629,-1.5415;-3.2452,-1.6218,.7305;-3.8555,-2.104,-.0461;-3.5226,-1.9974,1.7217;-3.4097,-.5347,.6824;-1.3238,.4328,1.5581;-3.0939,2.1483,1.3711;-2.8017,2.8947,-1.1711;-.3504,3.0041,-1.3704; 0.6280609 0.3820124 0.3013167 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 889 888 888 889 889 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -736.540111429240 -736.631178118363 -0.091066689123 -736.912660547221 -0.281482428857 -736.913292102310 -0.000631555089 -736.913336743392 -0.000044641082 -736.913352795392 -0.000016052000 -736.913353749116 -0.000000953724 -736.913354034419 -0.000000285304 -736.913354139537 -0.000000105118 -736.913354207690 -0.000000068152 -736.913354231072 -0.000000023382 -736.913354234584 -0.000000003513 -736.913354235353 -0.000000000769 -736.913354235450 -0.000000000097 -736.913354235494 -0.000000000044 -736.913354235 15 0.7842 7.328920606222e+02 -4.160169810530e+03 1.467981789867e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571235432 LenY= 1570429926 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. 0.7842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C N H H H H H C C C H C H H H B C H H C H C O O C H H H H H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 13 1 1 13 1 13 17 17 13 1 1 1 1 1 1 1 0.01748 -0.02789 0.03251 -0.02805 0.01743 -0.00878 -0.00748 -0.00504 0.00175 0.00179 -0.00502 -0.00507 -0.00511 -0.00001 0.00142 0.00012 0.00141 -0.00003 -0.00003 0.00592 -0.00025 0.00024 -0.00003 0.00036 -0.00005 0.00050 0.00007 0.00061 -0.00001 0.00003 0.00000 0.00004 0.00282 -0.00006 -0.00009 0.00291 19.65075 -31.35179 36.54464 -31.53129 19.59513 -2.83677 -33.43757 -22.52477 7.82689 8.02216 -22.41971 -5.69732 -5.74546 -0.01443 6.34532 0.14013 6.32239 -0.14849 -0.15307 8.48578 -0.28636 1.08240 -0.12826 0.41008 -0.20808 0.56731 -0.04458 -0.36930 -0.00681 0.13800 0.00294 0.16082 12.61054 -0.24697 -0.38863 13.01127 7.01188 -11.18710 13.04003 -11.25115 6.99203 -1.01223 -11.93136 -8.03740 2.79283 2.86251 -7.99991 -2.03294 -2.05012 -0.00515 2.26417 0.05000 2.25599 -0.05299 -0.05462 3.02794 -0.10218 0.38623 -0.04577 0.14633 -0.07425 0.20243 -0.01591 -0.13178 -0.00243 0.04924 0.00105 0.05739 4.49976 -0.08812 -0.13867 4.64274 6.55479 -10.45783 12.18998 -10.51771 6.53623 -0.94624 -11.15357 -7.51345 2.61077 2.67590 -7.47841 -1.90042 -1.91648 -0.00481 2.11657 0.04674 2.10892 -0.04953 -0.05106 2.83055 -0.09552 0.36105 -0.04278 0.13679 -0.06941 0.18923 -0.01487 -0.12319 -0.00227 0.04603 0.00098 0.05364 4.20642 -0.08238 -0.12963 4.34009 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 -0.096986 0.040682 -0.133643 0.043232 -0.095395 -0.082999 0.030231 -0.011318 0.004048 0.005207 -0.005142 0.001880 0.001439 0.002866 0.001518 0.002820 0.000812 0.002629 0.001076 -0.024391 0.000084 -0.000841 -0.000982 -0.001133 -0.001102 0.001379 0.000846 -0.008016 0.000964 0.000753 0.000673 0.001566 0.003385 0.001532 0.001265 -0.000101 0.254652 -0.096590 0.386112 -0.102235 0.251988 0.206088 0.006951 0.000549 -0.003374 -0.004752 -0.006068 0.000717 0.000975 -0.001148 -0.002800 -0.001111 -0.002050 -0.001412 0.000111 0.072945 0.002711 0.002325 0.004178 0.005927 0.001666 0.000186 0.000156 0.013427 -0.000214 -0.000223 -0.000220 -0.000713 -0.002827 -0.000730 -0.000453 0.000699 -0.157666 0.055908 -0.252469 0.059004 -0.156593 -0.123088 -0.037181 0.010769 -0.000674 -0.000455 0.011210 -0.002596 -0.002414 -0.001718 0.001282 -0.001709 0.001238 -0.001217 -0.001186 -0.048554 -0.002796 -0.001484 -0.003196 -0.004794 -0.000564 -0.001565 -0.001002 -0.005411 -0.000750 -0.000529 -0.000453 -0.000854 -0.000558 -0.000801 -0.000811 -0.000598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 0.202014 -0.081395 0.303549 -0.081635 0.201123 0.149057 -0.013452 0.000313 -0.005548 -0.004436 0.006455 -0.000415 -0.001257 -0.001687 -0.001315 -0.001853 -0.002088 -0.000403 -0.002002 0.036218 0.003563 0.001959 0.001438 0.006750 0.002596 0.000714 0.001466 0.005472 0.000833 0.000669 0.000659 0.000683 0.000554 -0.000794 -0.001077 -0.002926 0.051184 -0.011009 0.073035 -0.025665 0.044500 0.034461 0.003103 0.018421 0.002662 -0.004053 -0.020138 0.000621 -0.000651 0.000737 0.003478 -0.000730 -0.003329 0.001008 -0.000790 0.008926 -0.000189 -0.000456 -0.000493 0.000959 0.000977 0.000461 -0.000231 0.002961 -0.000274 0.000019 -0.000379 -0.000272 -0.003462 -0.000715 0.000658 0.001986 0.104614 -0.044128 0.158729 -0.035614 0.104944 0.081451 0.007960 -0.011273 -0.002744 0.000564 0.006215 -0.000370 0.000738 -0.000472 -0.001325 0.000238 0.001441 -0.000073 0.000560 0.026195 -0.001376 -0.000766 0.000298 0.002243 0.002827 0.000226 0.000288 0.011761 -0.000023 0.000007 -0.000218 -0.000065 -0.000665 0.000204 -0.000338 -0.002727 0.8678 -0.301 -0.3953 0.2866 -0.3467 0.8931 0.4059 0.8884 0.2146 -0.1904 -0.1819 0.3722 -25.546 -24.403 49.949 -9.115 -8.707 17.823 -8.521 -8.14 16.661 1 C 13 0.4037 0.8885 0.2179 -0.4885 0.0079 0.8725 0.7736 -0.4587 0.4372 -0.1444 0.0617 0.0827 -19.377 8.275 11.101 -6.914 2.953 3.961 -6.463 2.76 3.703 2 C 13 -0.0863 -0.1908 0.9778 0.9085 -0.4179 -0.0014 0.4088 0.8882 0.2094 -0.2899 -0.2734 0.5633 -38.901 -36.683 75.584 -13.881 -13.089 26.97 -12.976 -12.236 25.212 3 C 13 0.4078 0.89 0.2039 0.3496 -0.3585 0.8656 0.8435 -0.2817 -0.4573 -0.1478 0.0634 0.0844 -19.832 8.506 11.327 -7.077 3.035 4.042 -6.615 2.837 3.778 4 C 13 0.8044 -0.4573 0.3792 -0.4341 -0.0167 0.9007 0.4056 0.8891 0.212 -0.1888 -0.18 0.3688 -25.331 -24.152 49.483 -9.039 -8.618 17.657 -8.449 -8.056 16.506 5 C 13 0.9207 -0.3903 0.0028 -0.0846 -0.1925 0.9776 0.3811 0.9003 0.2102 -0.1461 -0.1421 0.2882 -5.634 -5.481 11.115 -2.01 -1.956 3.966 -1.879 -1.828 3.708 6 N 14 -0.0813 -0.1932 0.9778 0.4093 0.8881 0.2095 0.9088 -0.4172 -0.0068 -0.039 0.0026 0.0364 -20.815 1.403 19.412 -7.427 0.5 6.927 -6.943 0.468 6.475 7 H 1 0.8116 -0.2582 -0.5241 0.4105 0.8904 0.1969 0.4158 -0.375 0.8286 -0.0233 -0.0018 0.0251 -12.439 -0.961 13.4 -4.438 -0.343 4.781 -4.149 -0.32 4.47 8 H 1 0.4041 0.8858 0.2282 -0.4359 -0.0329 0.8994 0.8042 -0.4629 0.3728 -0.0066 -0.0019 0.0085 -3.527 -0.995 4.522 -1.259 -0.355 1.614 -1.177 -0.332 1.508 9 H 1 0.3993 0.8988 0.1806 0.3076 -0.317 0.8972 0.8637 -0.3027 -0.403 -0.0066 -0.002 0.0087 -3.527 -1.09 4.617 -1.258 -0.389 1.647 -1.176 -0.364 1.54 10 H 1 0.7291 -0.4579 0.5087 0.4091 0.8874 0.2125 -0.5487 0.0532 0.8343 -0.0232 -0.0016 0.0249 -12.404 -0.855 13.259 -4.426 -0.305 4.731 -4.138 -0.285 4.423 11 H 1 -0.1254 0.0916 0.9879 0.3265 0.9441 -0.0461 0.9368 -0.3168 0.1483 -0.0027 6.0E-4 0.0021 -0.364 0.079 0.284 -0.13 0.028 0.101 -0.121 0.026 0.095 12 C 13 0.1066 -0.1646 0.9806 0.6548 0.7538 0.0553 0.7483 -0.6362 -0.1882 -0.0026 -1.0E-4 0.0027 -0.35 -0.009 0.359 -0.125 -0.003 0.128 -0.117 -0.003 0.12 13 C 13 0.0981 0.6222 0.7767 0.3651 0.7035 -0.6097 0.9258 -0.3434 0.1582 -0.002 -0.0016 0.0036 -0.269 -0.217 0.485 -0.096 -0.077 0.173 -0.09 -0.072 0.162 14 C 13 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2.66718 2.67050 2.68865 2.70678 2.71005 2.72426 2.72944 2.73904 2.75714 2.77016 2.77400 2.78348 2.79513 2.79607 2.80574 2.81522 2.82084 2.82670 2.83593 2.84145 2.85086 2.86176 2.86613 2.87478 2.88563 2.89087 2.89155 2.90291 2.90618 2.91255 2.92651 2.92851 2.93955 2.95214 2.95512 2.97438 2.97700 2.98673 2.99160 2.99389 3.00992 3.01612 3.02127 3.02714 3.03700 3.04670 3.05249 3.06150 3.06776 3.07632 3.08562 3.09545 3.09711 3.10145 3.10833 3.11455 3.12188 3.13064 3.14403 3.15098 3.15264 3.16404 3.17070 3.17741 3.18012 3.18531 3.19521 3.19939 3.20563 3.21499 3.21953 3.22973 3.23094 3.24302 3.25141 3.25455 3.26636 3.26990 3.27731 3.28018 3.28538 3.29230 3.30000 3.30934 3.31190 3.31602 3.31994 3.33075 3.33940 3.34661 3.35417 3.35701 3.36001 3.36315 3.38207 3.38402 3.38596 3.39656 3.40115 3.40256 3.41488 3.42323 3.42709 3.43281 3.44209 3.45153 3.45614 3.46449 3.48741 3.49207 3.49583 3.49911 3.50888 3.51464 3.52013 3.52944 3.53753 3.54918 3.55080 3.55908 3.56841 3.57506 3.57865 3.59077 3.59916 3.60444 3.61082 3.61618 3.62118 3.62681 3.62852 3.64464 3.64882 3.66176 3.66635 3.67291 3.68125 3.68750 3.70298 3.71239 3.71759 3.72210 3.73733 3.74545 3.74949 3.75957 3.77131 3.78168 3.78413 3.79294 3.80740 3.81425 3.83017 3.83224 3.83643 3.84554 3.85199 3.85957 3.86295 3.87119 3.87197 3.87781 3.88279 3.89524 3.89798 3.90411 3.91611 3.91976 3.92532 3.93118 3.95042 3.95930 3.96510 3.96993 3.97720 3.98643 3.99330 4.01275 4.01506 4.01955 4.04027 4.04426 4.04571 4.05269 4.06517 4.06756 4.08113 4.09372 4.10470 4.10952 4.11438 4.11912 4.12764 4.13608 4.15035 4.15513 4.16164 4.17637 4.18094 4.18362 4.19630 4.20188 4.21405 4.21742 4.22614 4.23505 4.24178 4.25707 4.26453 4.26590 4.27216 4.28246 4.30120 4.31347 4.31719 4.32508 4.32977 4.34184 4.34583 4.35086 4.35789 4.36701 4.37565 4.37956 4.39056 4.40024 4.40438 4.41409 4.41970 4.42796 4.43861 4.44980 4.46410 4.47269 4.49484 4.49569 4.50730 4.51151 4.52580 4.53142 4.54787 4.55347 4.56178 4.57159 4.60122 4.60879 4.61468 4.62938 4.63984 4.65940 4.66150 4.67172 4.70191 4.71106 4.73085 4.73223 4.73835 4.74786 4.75600 4.76774 4.77451 4.78747 4.79329 4.80402 4.80842 4.81627 4.85127 4.85948 4.87474 4.88152 4.89417 4.90330 4.90987 4.91489 4.94252 4.94823 4.95216 4.96325 4.98758 5.00786 5.01488 5.02075 5.03219 5.04192 5.04781 5.06878 5.07500 5.07869 5.09138 5.09916 5.10594 5.12491 5.12825 5.13040 5.15270 5.16264 5.17606 5.19078 5.20413 5.21997 5.23676 5.24962 5.26406 5.27362 5.28099 5.28777 5.29111 5.29903 5.30243 5.32987 5.33911 5.34617 5.35471 5.36826 5.37567 5.39721 5.41271 5.42301 5.42569 5.43989 5.45931 5.46353 5.47922 5.48625 5.49663 5.50051 5.50853 5.52086 5.53036 5.55348 5.57232 5.60066 5.61703 5.62787 5.63402 5.65227 5.65753 5.67044 5.67740 5.69298 5.70257 5.71174 5.75916 5.77365 5.77885 5.78793 5.81180 5.81562 5.83714 5.84624 5.90446 5.93471 5.94527 6.01530 6.08689 6.14822 6.15732 6.22379 6.22735 6.25470 6.31936 6.32697 6.33806 6.50361 6.51278 6.57716 6.69005 6.82201 6.84774 6.87022 6.95354 7.05765 7.09074 7.19391 7.30287 7.52996 7.60446 15.85278 23.06090 23.17428 23.18379 23.22528 23.39394 23.43835 23.44371 23.51658 23.55562 23.58645 23.67888 23.80806 23.83834 33.16991 44.13881 44.45474 2-A. 0.9126 -0.8480 1.8048 2.1930 -97.8201 -102.7645 -101.7457 -1.5758 -6.5713 -3.9588 2.9566 -1.9878 -0.9689 -1.5758 -6.5713 -3.9588 -25.4048 -15.5208 6.0370 -11.2954 -33.6441 10.7365 13.0560 -4.8438 1.9890 2.4851 -2946.1795 -1705.8383 -734.8962 12.1607 -59.6015 27.6384 -14.5779 -18.7168 -21.1406 -799.4041 -622.8536 -409.4375 -37.0536 0.1927 5.9649 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 NSF 2024-07-08T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-736.9133542 S2=0.784217 S2-1=0. 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