Gaussian 16 GINC-R6I7N30 JVALEGRE Title Card Required ES64L-G16RevB.01 27-Dec-2019 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 18 18 39 39 244 (6D, 7F) 6-31+G(d,p) 48 48 C1[X(C8H7NO2)] C1[X(C8H7NO2)] RwB97XD 6-31+G(d,p) FOpt # opt=maxcycles=200 freq=noraman wb97xd/6-31+g(d,p) scrf=(smd,solvent=dichloromethane) 142.09109999999998 0 1 AuxInfo=1/0/N:3,2,4,1,5,12,14,6,16,17,18/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:18C3C3C3C3C3C3HHHHHC3HC3HNO1O1/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;s12;s12;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;; /nopt/nrel/apps/gaussian/g16B/g16/g16 /nopt/nrel/apps/gaussian/g16B/g16/l1.exe "/tmp/scratch/2126486/Gau-436727.inp" -scrdir="/tmp/scratch/2126486/" mem=40GB nprocshared=36 # opt=maxcycles=200 freq=noraman wb97xd/6-31+g(d,p) scrf=(smd,solvent= 1/4=180224,6=200,18=20,19=15,26=3,38=1/1,3 2/4=180224,9=110,12=2,17=6,18=5,40=1/2 3/4=180224,5=1,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=9,74=-58/1,2,3 4/4=180224/1 5/4=180224,5=2,38=5,53=9/2 6/4=180224,7=2,8=2,9=2,10=2,28=1/1 7/4=180224/1,2,3,16 1/4=180224,6=200,18=20,19=15,26=3/3(2) 2/4=180224,9=110/2 99/4=180224/99 2/4=180224,9=110/2 3/4=180224,5=1,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=9,74=-58/1,2,3 4/4=180224,5=5,16=3,69=1/1 5/4=180224,5=2,38=5,53=9/2 7/4=180224/1,2,3,16 1/4=180224,6=200,18=20,19=15,26=3/3(-5) 2/4=180224,9=110/2 6/4=180224,7=2,8=2,9=2,10=2,19=2,28=1/1 99/4=180224,9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 3 4 4 5 5 6 12 12 14 14 16 16 2 6 7 3 8 4 9 5 10 6 11 12 13 14 15 16 17 18 1.3889 1.4042 1.0857 1.3962 1.0856 1.3937 1.0859 1.3914 1.0854 1.4022 1.0865 1.4631 1.0872 1.3376 1.0815 1.4386 1.2325 1.2272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 13 12 12 15 14 14 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 14 14 14 16 16 16 6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 12 12 13 14 14 15 16 16 17 18 18 120.2671 119.4607 120.2719 120.2886 119.6839 120.0271 119.9306 120.0014 120.0679 119.8813 120.2671 119.8515 120.6581 120.0222 119.3176 118.9714 122.7391 118.2882 116.7605 124.9542 118.2853 126.9014 120.5057 112.5609 116.324 120.4743 123.1991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 10 10 4 4 11 11 1 1 5 5 6 6 13 13 12 12 15 15 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 14 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 14 14 14 14 16 16 16 16 3 8 3 8 5 12 5 12 4 9 4 9 5 10 5 10 6 11 6 11 1 12 1 12 13 14 13 14 15 16 15 16 17 18 17 18 0.4474 -179.7946 -179.3636 0.3945 -0.207 179.3749 179.6025 -0.8157 -0.1876 179.9342 -179.9448 0.177 -0.3113 179.7885 179.5668 -0.3334 0.5533 -179.9845 -179.5461 -0.0839 -0.2937 -179.8943 -179.7597 0.6397 -170.6005 9.4587 8.984 -170.9568 3.9329 -178.2854 -176.0071 1.7746 177.9349 -1.4902 -3.9859 176.589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 244 A 244 A 401 244 536.7893018803 18 1.00e+00 60 F Berny optimization. local minimum Step number 41 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00397 0.00481 0.01434 0.01610 0.01946 0.02077 0.02123 0.02149 0.02170 0.02176 0.02212 0.02333 0.02578 0.03032 0.09805 0.11272 0.14026 0.15614 0.15909 0.15968 0.15992 0.16166 0.18745 0.21359 0.21922 0.22256 0.22847 0.23861 0.24292 0.28097 0.33012 0.34762 0.35179 0.35299 0.35306 0.35350 0.35767 0.36588 0.39703 0.41757 0.41965 0.44543 0.45539 0.46982 0.47536 0.59096 0.75749 0.90996 -1.13672420e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.62446 2.65523 2.05102 2.64018 2.05120 2.63295 2.05169 2.63042 2.05114 2.65112 2.05321 2.76333 2.05481 2.52909 2.04249 2.72245 2.32530 2.32070 2.09914 2.08298 2.10107 2.09871 2.08929 2.09518 2.09418 2.09315 2.09585 2.09230 2.09887 2.09201 2.10543 2.09332 2.08443 2.07660 2.14703 2.05956 2.03147 2.19989 2.05182 2.22715 2.09737 1.95867 2.03116 2.09919 2.15284 0.00001 -3.14158 -3.14159 0.00001 -0.00002 3.14156 3.14158 -0.00003 -0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14158 3.14159 0.00000 -0.00002 -3.14158 3.14157 0.00001 0.00003 -3.14155 3.14159 0.00001 3.14143 -0.00011 -0.00018 3.14147 -0.00001 3.14157 -3.14155 0.00003 -3.14157 -0.00001 0.00001 3.14157 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 0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00004 0.00001 0.00003 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00003 -0.00005 0.00002 -0.00000 0.00014 0.00009 0.00016 0.00011 0.00000 0.00002 -0.00004 -0.00003 -0.00001 0.00003 0.00001 0.00004 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 -0.00001 0.00001 0.00003 -0.00001 0.00001 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 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00003 -0.00004 0.00001 -0.00000 0.00016 0.00009 0.00017 0.00010 0.00001 0.00003 -0.00005 -0.00003 -0.00002 0.00001 -0.00000 0.00003 2.62446 2.65524 2.05102 2.64018 2.05120 2.63295 2.05169 2.63042 2.05114 2.65113 2.05321 2.76335 2.05482 2.52909 2.04250 2.72247 2.32529 2.32070 2.09914 2.08296 2.10108 2.09872 2.08929 2.09518 2.09418 2.09315 2.09585 2.09230 2.09888 2.09201 2.10544 2.09332 2.08443 2.07659 2.14705 2.05955 2.03146 2.19991 2.05181 2.22717 2.09736 1.95866 2.03116 2.09918 2.15285 0.00000 3.14159 -3.14158 0.00001 -0.00000 3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14158 -0.00002 -0.00001 3.14157 0.00000 -3.14159 3.14159 -0.00000 -3.14159 0.00000 0.00001 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000301 0.000073 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.930695e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 3 4 4 5 5 6 12 12 14 14 16 16 2 6 7 3 8 4 9 5 10 6 11 12 13 14 15 16 17 18 1.3888 1.4051 1.0854 1.3971 1.0854 1.3933 1.0857 1.392 1.0854 1.4029 1.0865 1.4623 1.0874 1.3383 1.0808 1.4407 1.2305 1.2281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 13 12 12 15 14 14 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 14 14 14 16 16 16 6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 12 12 13 14 14 15 16 16 17 18 18 120.272 119.3458 120.3822 120.2474 119.7077 120.0448 119.9877 119.9287 120.0836 119.8802 120.2566 119.8632 120.6325 119.9383 119.4292 118.9802 123.0157 118.0042 116.3949 126.0447 117.5604 127.6061 120.1702 112.2237 116.3767 120.2746 123.3486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 10 10 4 4 11 11 1 1 5 5 6 6 13 13 12 12 15 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 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 14 14 14 14 16 16 16 3 8 3 8 5 12 5 12 4 9 4 9 5 10 5 10 6 11 6 11 1 12 1 12 13 14 13 14 15 16 15 16 17 18 17 0.0006 180.0007 -179.9998 0.0003 -0.0014 179.9981 179.999 -0.0014 -0.0002 -179.9997 -180.0003 0.0002 0.0005 180.0006 180.0 0.0001 -0.0013 180.0006 -180.0014 0.0005 0.0017 -179.9978 -180.0001 0.0003 179.9904 -0.0065 -0.0101 179.9931 -0.0007 -180.0016 180.0025 0.0016 -179.9987 -0.0006 0.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:3,2,4,1,5,12,14,6,16,17,18/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:18C3C3C3C3C3C3HHHHHC3HC3HNO1O1/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;s12;s12;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.388858 0.000000 2.415424 1.396190 0.000000 2.792076 2.415279 1.393710 0.000000 2.417743 2.783574 2.410570 1.391443 0.000000 1.404215 2.422133 2.800829 2.427363 1.402211 0.000000 1.085693 2.142634 3.395208 3.877692 3.406637 2.165088 0.000000 2.144980 1.085649 2.155225 3.399320 3.869222 3.404047 2.460469 0.000000 3.397904 2.155136 1.085873 2.153612 3.395327 3.886697 4.288151 2.482420 0.000000 3.877486 3.401104 2.155348 1.085421 2.148899 3.408424 4.963093 4.298909 2.484854 0.000000 3.401346 3.870057 3.395969 2.151599 1.086490 2.153743 4.304690 4.955705 4.293859 2.475325 0.000000 2.516865 3.780157 4.263102 3.747704 2.459937 1.463081 2.758422 4.658441 5.348909 4.608280 2.649641 0.000000 3.457613 4.598881 4.827581 4.024003 2.635995 2.180620 3.821561 5.557554 5.892582 4.693576 2.364709 1.087219 0.000000 2.995929 4.380795 5.171706 4.901558 3.711483 2.484398 2.719872 5.049918 6.240123 5.836644 3.979345 1.337603 2.085539 0.000000 2.832631 4.175598 5.199284 5.212620 4.211471 2.845779 2.197659 4.638605 6.211684 6.229603 4.693079 2.167035 3.094741 1.081501 0.000000 4.429107 5.813585 6.554763 6.153633 4.862357 3.793549 4.102249 6.477277 7.632787 7.010360 4.883011 2.410890 2.598639 1.438605 2.105488 0.000000 5.129501 6.509149 7.412977 7.168907 5.941081 4.755144 4.567997 7.023070 8.467727 8.082391 6.057350 3.491496 3.817151 2.271796 2.403520 1.232469 0.000000 5.126841 6.467260 7.000644 6.367862 4.995286 4.203885 5.007294 7.252736 8.085755 7.090441 4.747012 2.741792 2.406164 2.316569 3.217996 1.227246 2.163677 0.000000 C8H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:3,2,4,1,5,12,14,6,16,17,18/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:18C3C3C3C3C3C3HHHHHC3HC3HNO1O1/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;s12;s12;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;; 3.7702792 0.4899039 0.4341431 -19.31691 -19.31676 -14.70678 -10.35770 -10.34956 -10.33192 -10.31911 -10.31890 -10.31691 -10.31408 -10.31352 -1.34401 -1.16382 -0.98214 -0.94778 -0.87931 -0.85881 -0.79860 -0.71957 -0.70314 -0.67078 -0.63888 -0.63474 -0.62456 -0.60526 -0.55987 -0.55207 -0.52507 -0.51391 -0.49250 -0.48166 -0.44269 -0.43045 -0.41043 -0.40786 -0.40456 -0.38766 -0.34287 -0.32330 -0.04101 0.03765 0.04833 0.07155 0.08262 0.08418 0.10148 0.10304 0.10591 0.11114 0.12193 0.12974 0.13544 0.14133 0.14853 0.15611 0.16785 0.17360 0.18241 0.18581 0.19380 0.20708 0.20948 0.21311 0.21668 0.22278 0.22873 0.23372 0.24110 0.24857 0.25647 0.25996 0.26725 0.27083 0.27517 0.28076 0.28456 0.28994 0.30319 0.30579 0.31364 0.31939 0.32715 0.33013 0.34049 0.34401 0.35396 0.36057 0.36614 0.37224 0.38301 0.38520 0.39729 0.40449 0.40986 0.41675 0.42732 0.43661 0.44746 0.47159 0.47419 0.50092 0.53556 0.57965 0.59115 0.65439 0.68875 0.71524 0.74128 0.76248 0.76786 0.77789 0.78093 0.80163 0.80476 0.82195 0.83100 0.84368 0.85382 0.86418 0.88434 0.89656 0.90774 0.95155 0.95959 0.96631 0.99911 1.01337 1.02623 1.03937 1.08465 1.10380 1.10720 1.13125 1.14193 1.16261 1.17042 1.20281 1.22768 1.23142 1.26246 1.27280 1.27876 1.28766 1.31255 1.32220 1.33234 1.34857 1.37066 1.38110 1.38811 1.39735 1.41620 1.42367 1.44986 1.47239 1.47589 1.49051 1.49284 1.50990 1.52994 1.55802 1.56282 1.62967 1.75988 1.82708 1.83620 1.85386 1.88686 1.89372 1.90821 1.92243 1.94489 1.98264 1.98857 2.00233 2.01296 2.03855 2.05242 2.06689 2.06927 2.09333 2.09662 2.10331 2.15046 2.16266 2.18852 2.21334 2.22951 2.32008 2.32543 2.36315 2.37594 2.38883 2.43577 2.47197 2.48315 2.49186 2.53166 2.55548 2.56226 2.57400 2.58655 2.61549 2.62545 2.63229 2.67012 2.67772 2.68752 2.72050 2.73916 2.75327 2.78688 2.80309 2.84193 2.87592 2.88674 2.93571 3.01145 3.07370 3.10088 3.14592 3.15044 3.16935 3.26998 3.30058 3.36661 3.37934 3.42260 3.53244 3.56438 3.62566 3.72691 4.00545 4.17271 4.37163 4.38715 4.41075 4.45571 4.52453 4.56342 4.58643 4.68853 4.77293 4.97139 1-A. 7.4018 -0.4546 0.1795 7.4180 -79.8569 -57.2806 -66.7423 0.9344 -0.2109 0.4583 -11.8969 10.6793 1.2176 0.9344 -0.2109 0.4583 134.8611 -0.7885 -0.0912 15.5525 0.0427 1.5894 -20.5072 0.4292 0.4231 0.1973 -2803.5834 -378.1396 -75.7612 -16.2136 1.9257 1.9193 1.3132 0.2338 -1.3007 -504.2133 -464.3252 -89.8049 8.7137 -0.3900 0.1818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:3,2,4,1,5,12,14,6,16,17,18/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:18C3C3C3C3C3C3HHHHHC3HC3HNO1O1/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;s12;s12;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.388805 0.000000 2.415690 1.397123 0.000000 2.793110 2.416424 1.393295 0.000000 2.419211 2.785055 2.410642 1.391957 0.000000 1.405090 2.422907 2.800907 2.428112 1.402914 0.000000 1.085354 2.141077 3.394608 3.878396 3.408458 2.166766 0.000000 2.145020 1.085446 2.156085 3.400080 3.870501 3.404843 2.458638 0.000000 3.397579 2.155066 1.085708 2.153269 3.395437 3.886611 4.286595 2.482265 0.000000 3.878523 3.402078 2.154860 1.085416 2.149481 3.409350 4.963811 4.299407 2.484434 0.000000 3.403557 3.871566 3.395428 2.151189 1.086513 2.155593 4.307895 4.957012 4.293182 2.474661 0.000000 2.520239 3.782172 4.262203 3.745279 2.456204 1.462292 2.766011 4.661617 5.347844 4.605190 2.645925 0.000000 3.461644 4.598678 4.818624 4.008377 2.617814 2.175861 3.834420 5.560671 5.883147 4.674182 2.339179 1.087361 0.000000 3.016910 4.402692 5.190704 4.916072 3.720943 2.496507 2.745028 5.073908 6.259740 5.849739 3.984220 1.338337 2.078496 0.000000 2.869815 4.220377 5.248731 5.259885 4.249441 2.876874 2.225314 4.681675 6.263014 6.278349 4.726688 2.173659 3.093265 1.080841 0.000000 4.455136 5.838373 6.567354 6.153194 4.855189 3.799639 4.144255 6.510524 7.646345 7.003756 4.863654 2.409284 2.580876 1.440661 2.102761 0.000000 5.166964 6.549506 7.440838 7.180519 5.942389 4.767946 4.622344 7.074946 8.498392 8.087745 6.044170 3.490032 3.798548 2.272611 2.398297 1.230494 0.000000 5.139521 6.473938 6.988435 6.338927 4.962357 4.194231 5.041709 7.269931 8.072951 7.051109 4.697415 2.734093 2.379592 2.316792 3.215920 1.228061 2.164180 0.000000 C8H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:3,2,4,1,5,12,14,6,16,17,18/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:18C3C3C3C3C3C3HHHHHC3HC3HNO1O1/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;s12;s12;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;; 3.7789070 0.4887065 0.4327422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 1 1 1 1 1 6 1 6 1 7 8 8 -0.000434343 -0.000219849 0.000852111 -0.000930893 -0.000280921 0.000477903 0.000739401 -0.000154732 -0.000159356 -0.000035358 -0.000322003 -0.000121690 0.000625617 0.000385678 0.000178972 0.000492494 -0.000150767 0.000531400 -0.000046283 -0.000626845 -0.001334026 0.000093790 0.000091493 -0.000070114 -0.000056813 0.000118415 0.000060106 -0.000006087 0.000008131 -0.000129552 0.000102641 -0.000034592 -0.000402193 -0.000439930 -0.000861597 -0.000633993 -0.000020148 0.000409828 -0.000440494 -0.000038530 -0.000731716 0.002300198 0.000197581 0.001920385 -0.001336771 -0.002628900 0.002692357 0.000222950 0.001324687 -0.001546377 0.000078572 0.001061074 -0.000696889 -0.000074025 0.002692357 0.000854199 10 -514.022917458 PT17974.200S 2019-12-27T01:11:44.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H C H C H N O O -0.211520 -0.251988 -0.165806 -0.277004 -0.120341 0.207269 0.185714 0.194677 0.194570 0.195340 0.195337 -0.192609 0.218926 -0.046043 0.223733 -0.057967 -0.076759 -0.215529 -0.00000 -19.31714 -19.31643 -14.70667 -10.35753 -10.34927 -10.33223 -10.31939 -10.31930 -10.31719 -10.31429 -10.31362 -1.34424 -1.16435 -0.98181 -0.94731 -0.87916 -0.85895 -0.79811 -0.71952 -0.70351 -0.67077 -0.63815 -0.63507 -0.62483 -0.60511 -0.56042 -0.55225 -0.52481 -0.51416 -0.49068 -0.48258 -0.44282 -0.43061 -0.40963 -0.40878 -0.40465 -0.38791 -0.34300 -0.32311 -0.04091 0.03742 0.04832 0.07127 0.08239 0.08425 0.10154 0.10427 0.10563 0.11162 0.12134 0.12966 0.13555 0.14233 0.15016 0.15399 0.16865 0.17458 0.18216 0.18632 0.19076 0.20825 0.21021 0.21350 0.21702 0.22051 0.23052 0.23184 0.23991 0.24781 0.25898 0.25975 0.26615 0.26730 0.27598 0.28190 0.28368 0.28839 0.30208 0.30906 0.31546 0.32211 0.32734 0.33312 0.33812 0.34625 0.35529 0.35981 0.36726 0.37325 0.38205 0.38469 0.40007 0.40921 0.41071 0.41966 0.43529 0.43890 0.45230 0.47340 0.48082 0.50534 0.53859 0.58117 0.59446 0.65901 0.69178 0.72390 0.73758 0.75513 0.76715 0.77656 0.77921 0.80181 0.80258 0.82057 0.83102 0.84328 0.85201 0.86515 0.88541 0.90319 0.90375 0.95181 0.95970 0.96106 1.00078 1.01389 1.02835 1.04543 1.08842 1.10546 1.11191 1.13052 1.14539 1.16314 1.17213 1.20443 1.22682 1.23692 1.26185 1.27497 1.27680 1.30464 1.31466 1.31760 1.33646 1.35004 1.37457 1.38273 1.38818 1.39679 1.41891 1.43788 1.45541 1.45870 1.47333 1.49071 1.49229 1.51231 1.52659 1.55802 1.56410 1.63836 1.76334 1.82620 1.83805 1.85537 1.88615 1.89319 1.91107 1.91831 1.94516 1.98305 1.99016 2.00288 2.01467 2.03728 2.05323 2.06473 2.06983 2.09396 2.09595 2.10278 2.15017 2.16376 2.19132 2.21065 2.23294 2.32282 2.32496 2.36516 2.37163 2.38849 2.43542 2.47176 2.48318 2.49141 2.53229 2.55542 2.57109 2.57401 2.58313 2.61739 2.62938 2.63075 2.67505 2.67609 2.68092 2.72730 2.74106 2.75600 2.78779 2.80379 2.84268 2.87365 2.89236 2.94118 3.01554 3.08118 3.10622 3.14508 3.15188 3.17015 3.26874 3.30366 3.36678 3.37972 3.42436 3.53257 3.56826 3.62580 3.72860 4.00549 4.17474 4.37089 4.38716 4.41038 4.45894 4.52814 4.56732 4.58776 4.69163 4.78224 4.97342 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H C H C H N O O -0.183968 -0.258497 -0.174032 -0.323888 -0.159567 0.204067 0.186252 0.194863 0.194637 0.195527 0.195751 -0.231607 0.216113 0.085719 0.223435 -0.101314 -0.053146 -0.210345 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4225 -0.5664 -0.0001 7.4441 -79.7370 -57.1930 -66.8086 1.2077 -0.0002 -0.0005 -11.8241 10.7199 1.1043 1.2077 -0.0002 -0.0005 135.4902 -1.3233 0.0000 15.6026 -0.5235 -0.0020 -20.6379 0.5638 -0.0000 0.0000 -2812.6081 -378.5495 -73.6206 -14.7349 -0.0081 3.1812 -0.0014 -0.0002 0.0010 -505.1758 -465.2038 -90.1327 -0.0076 -0.0007 -0.1453 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -514.0229175 4.435E-9 2.764E-6 7.9963485,-7.6592198,-0.3371288,0.2267275,0.4215632,-3.1552021 C01 [X(C8H7N1O2)] -0.0041444 -2.7436634 -1.024549 -0.000001325 0.000002603 -0.000000866 -0.000001545 -0.000001562 0.000000201 -0.000002611 -0.000000677 -0.000001503 0.000000062 0.000000441 0.000001289 0.000000900 -0.000002804 -0.000003444 -0.000001917 -0.000002595 -0.000001498 -0.000001259 -0.000000839 -0.000000940 -0.000001690 0.000001381 0.000000901 -0.000002305 0.000000354 0.000000157 -0.000001648 -0.000001181 -0.000000014 -0.000000038 -0.000001382 -0.000000027 0.000004119 0.000001490 0.000007226 0.000001218 0.000000328 -0.000002950 -0.000000063 -0.000001854 -0.000002246 0.000001231 0.000002698 0.000000375 -0.000004635 0.000007073 0.000008105 0.000003136 -0.000001879 -0.000002439 0.000008370 -0.000001595 -0.000002329 142.09109999999998 AuxInfo=1/0/N:3,2,4,1,5,12,14,6,16,17,18/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:18C3C3C3C3C3C3HHHHHC3HC3HNO1O1/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;s12;s12;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-R6I7N30 JVALEGRE Title Card Required ES64L-G16RevB.01 48 C1[X(C8H7NO2)] RwB97XD 6-31+G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:3,2,4,1,5,12,14,6,16,17,18/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:18C3C3C3C3C3C3HHHHHC3HC3HNO1O1/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;s12;s12;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 3 4 4 5 5 6 12 12 14 14 16 16 2 6 7 3 8 4 9 5 10 6 11 12 13 14 15 16 17 18 1.3888 1.4051 1.0854 1.3971 1.0854 1.3933 1.0857 1.392 1.0854 1.4029 1.0865 1.4623 1.0874 1.3383 1.0808 1.4407 1.2305 1.2281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 13 12 12 15 14 14 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 14 14 14 16 16 16 6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 12 12 13 14 14 15 16 16 17 18 18 120.272 119.3458 120.3822 120.2474 119.7077 120.0448 119.9877 119.9287 120.0836 119.8802 120.2566 119.8632 120.6325 119.9383 119.4292 118.9802 123.0157 118.0042 116.3949 126.0447 117.5604 127.6061 120.1702 112.2237 116.3767 120.2746 123.3486 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 10 10 4 4 11 11 1 1 5 5 6 6 13 13 12 12 15 15 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 14 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 14 14 14 14 16 16 16 16 3 8 3 8 5 12 5 12 4 9 4 9 5 10 5 10 6 11 6 11 1 12 1 12 13 14 13 14 15 16 15 16 17 18 17 18 0.0006 -179.9993 -179.9998 0.0003 -0.0014 179.9981 179.999 -0.0014 -0.0002 -179.9997 179.9997 0.0002 0.0005 -179.9994 180.0 0.0001 -0.0013 -179.9994 179.9986 0.0005 0.0017 -179.9978 179.9999 0.0003 179.9904 -0.0065 -0.0101 179.9931 -0.0007 179.9984 -179.9975 0.0016 -179.9987 -0.0006 0.0005 179.9987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00422 0.00513 0.01642 0.01767 0.01822 0.01828 0.02240 0.02417 0.02568 0.02724 0.02873 0.02889 0.02921 0.03143 0.10690 0.11005 0.11651 0.11689 0.12110 0.12397 0.12862 0.13146 0.16867 0.19475 0.19576 0.20136 0.21554 0.23810 0.25695 0.29130 0.29524 0.35151 0.36450 0.36591 0.36669 0.36722 0.36836 0.37147 0.38341 0.42675 0.42970 0.43850 0.47960 0.48359 0.52212 0.59859 0.62141 0.80653 Angle between quadratic step and forces= 70.57 degrees. 1 2 0.00007732 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.62446 2.65523 2.05102 2.64018 2.05120 2.63295 2.05169 2.63042 2.05114 2.65112 2.05321 2.76333 2.05481 2.52909 2.04249 2.72245 2.32530 2.32070 2.09914 2.08298 2.10107 2.09871 2.08929 2.09518 2.09418 2.09315 2.09585 2.09230 2.09887 2.09201 2.10543 2.09332 2.08443 2.07660 2.14703 2.05956 2.03147 2.19989 2.05182 2.22715 2.09737 1.95867 2.03116 2.09919 2.15284 0.00001 -3.14158 -3.14159 0.00001 -0.00002 3.14156 3.14158 -0.00003 -0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14158 3.14159 0.00000 -0.00002 -3.14158 3.14157 0.00001 0.00003 -3.14155 3.14159 0.00001 3.14143 -0.00011 -0.00018 3.14147 -0.00001 3.14157 -3.14155 0.00003 -3.14157 -0.00001 0.00001 3.14157 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 0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00016 0.00011 0.00017 0.00012 0.00001 0.00003 -0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00016 0.00011 0.00017 0.00012 0.00001 0.00003 -0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00002 2.62447 2.65524 2.05102 2.64018 2.05120 2.63295 2.05169 2.63041 2.05114 2.65113 2.05321 2.76335 2.05481 2.52909 2.04249 2.72247 2.32529 2.32071 2.09914 2.08296 2.10108 2.09872 2.08929 2.09518 2.09418 2.09315 2.09586 2.09230 2.09888 2.09201 2.10544 2.09332 2.08443 2.07659 2.14705 2.05955 2.03147 2.19991 2.05181 2.22716 2.09736 1.95866 2.03116 2.09918 2.15285 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 3.14159 -0.00000 -0.00000 3.14159 -0.00000 3.14159 3.14159 -0.00000 3.14159 -0.00000 -0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000323 0.000077 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.913604e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 3 4 4 5 5 6 12 12 14 14 16 16 2 6 7 3 8 4 9 5 10 6 11 12 13 14 15 16 17 18 1.3888 1.4051 1.0854 1.3971 1.0854 1.3933 1.0857 1.392 1.0854 1.4029 1.0865 1.4623 1.0874 1.3383 1.0808 1.4407 1.2305 1.2281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 13 12 12 15 14 14 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 14 14 14 16 16 16 6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 12 12 13 14 14 15 16 16 17 18 18 120.272 119.3458 120.3822 120.2474 119.7077 120.0448 119.9877 119.9287 120.0836 119.8802 120.2566 119.8632 120.6325 119.9383 119.4292 118.9802 123.0157 118.0042 116.3949 126.0447 117.5604 127.6061 120.1702 112.2237 116.3767 120.2746 123.3486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 10 10 4 4 11 11 1 1 5 5 6 6 13 13 12 12 15 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 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 14 14 14 14 16 16 16 3 8 3 8 5 12 5 12 4 9 4 9 5 10 5 10 6 11 6 11 1 12 1 12 13 14 13 14 15 16 15 16 17 18 17 0.0006 180.0007 180.0002 0.0003 -0.0014 -180.0019 -180.001 -0.0014 -0.0002 180.0003 -180.0003 0.0002 0.0005 180.0006 -180.0 0.0001 -0.0013 180.0006 -180.0014 0.0005 0.0017 180.0022 179.9999 0.0003 179.9904 -0.0065 -0.0101 179.9931 -0.0007 179.9984 180.0025 0.0016 180.0013 -0.0006 0.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31+G(d,p) (6D, 7F) 244 A 244 A 244 401 244 39 39 536.5025088786 18 18 18 1.00e+00 60 F 0.000000 1.388805 0.000000 2.415690 1.397123 0.000000 2.793110 2.416424 1.393295 0.000000 2.419211 2.785055 2.410642 1.391957 0.000000 1.405090 2.422907 2.800907 2.428112 1.402914 0.000000 1.085354 2.141077 3.394608 3.878396 3.408458 2.166766 0.000000 2.145020 1.085446 2.156085 3.400080 3.870501 3.404843 2.458638 0.000000 3.397579 2.155066 1.085708 2.153269 3.395437 3.886611 4.286595 2.482265 0.000000 3.878523 3.402078 2.154860 1.085416 2.149481 3.409350 4.963811 4.299407 2.484434 0.000000 3.403557 3.871566 3.395428 2.151189 1.086513 2.155593 4.307895 4.957012 4.293182 2.474661 0.000000 2.520239 3.782172 4.262203 3.745279 2.456204 1.462292 2.766011 4.661617 5.347844 4.605190 2.645925 0.000000 3.461644 4.598678 4.818624 4.008377 2.617814 2.175861 3.834420 5.560671 5.883147 4.674182 2.339179 1.087361 0.000000 3.016910 4.402692 5.190704 4.916072 3.720943 2.496507 2.745028 5.073908 6.259740 5.849739 3.984220 1.338337 2.078496 0.000000 2.869815 4.220377 5.248731 5.259885 4.249441 2.876874 2.225314 4.681675 6.263014 6.278349 4.726688 2.173659 3.093265 1.080841 0.000000 4.455136 5.838373 6.567354 6.153194 4.855189 3.799639 4.144255 6.510524 7.646345 7.003756 4.863654 2.409284 2.580876 1.440661 2.102761 0.000000 5.166964 6.549506 7.440838 7.180519 5.942389 4.767946 4.622344 7.074946 8.498392 8.087745 6.044170 3.490032 3.798548 2.272611 2.398297 1.230494 0.000000 5.139521 6.473938 6.988435 6.338927 4.962357 4.194231 5.041709 7.269931 8.072951 7.051109 4.697415 2.734093 2.379592 2.316792 3.215920 1.228061 2.164180 0.000000 C8H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:3,2,4,1,5,12,14,6,16,17,18/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:18C3C3C3C3C3C3HHHHHC3HC3HNO1O1/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s6;s12;s12;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;; 3.7789070 0.4887065 0.4327422 1 -514.022917458 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=932066961. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.40D-14 1.75D-09 XBig12= 1.08D+02 7.97D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.40D-14 1.75D-09 XBig12= 1.44D+01 1.16D+00. 54 vectors produced by pass 2 Test12= 1.40D-14 1.75D-09 XBig12= 3.34D-01 8.27D-02. 54 vectors produced by pass 3 Test12= 1.40D-14 1.75D-09 XBig12= 2.77D-03 1.06D-02. 54 vectors produced by pass 4 Test12= 1.40D-14 1.75D-09 XBig12= 2.10D-05 7.90D-04. 54 vectors produced by pass 5 Test12= 1.40D-14 1.75D-09 XBig12= 1.49D-07 4.48D-05. 54 vectors produced by pass 6 Test12= 1.40D-14 1.75D-09 XBig12= 8.92D-10 3.50D-06. 30 vectors produced by pass 7 Test12= 1.40D-14 1.75D-09 XBig12= 5.09D-12 2.13D-07. 3 vectors produced by pass 8 Test12= 1.40D-14 1.75D-09 XBig12= 2.64D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 8.32D-15 Solved reduced A of dimension 411 with 57 vectors. Isotropic polarizability for W= 0.000000 163.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1818.800S 2019-12-27T01:12:36.000 -19.31714 -19.31643 -14.70667 -10.35753 -10.34927 -10.33223 -10.31939 -10.31930 -10.31719 -10.31429 -10.31362 -1.34424 -1.16435 -0.98181 -0.94731 -0.87916 -0.85895 -0.79811 -0.71952 -0.70351 -0.67077 -0.63815 -0.63507 -0.62483 -0.60511 -0.56042 -0.55225 -0.52481 -0.51416 -0.49068 -0.48258 -0.44282 -0.43061 -0.40963 -0.40878 -0.40465 -0.38791 -0.34300 -0.32311 -0.04091 0.03742 0.04832 0.07127 0.08239 0.08425 0.10154 0.10427 0.10563 0.11162 0.12134 0.12966 0.13555 0.14233 0.15016 0.15399 0.16865 0.17458 0.18216 0.18632 0.19076 0.20825 0.21021 0.21350 0.21702 0.22051 0.23052 0.23184 0.23991 0.24781 0.25898 0.25975 0.26615 0.26730 0.27598 0.28190 0.28368 0.28839 0.30208 0.30906 0.31546 0.32211 0.32734 0.33312 0.33812 0.34625 0.35529 0.35981 0.36726 0.37325 0.38205 0.38469 0.40007 0.40921 0.41071 0.41966 0.43529 0.43890 0.45230 0.47340 0.48082 0.50534 0.53859 0.58117 0.59446 0.65901 0.69178 0.72390 0.73758 0.75513 0.76715 0.77656 0.77921 0.80181 0.80258 0.82057 0.83102 0.84328 0.85201 0.86515 0.88541 0.90319 0.90375 0.95181 0.95970 0.96106 1.00078 1.01389 1.02835 1.04543 1.08842 1.10546 1.11191 1.13052 1.14539 1.16314 1.17213 1.20443 1.22682 1.23692 1.26185 1.27497 1.27680 1.30464 1.31466 1.31760 1.33646 1.35004 1.37457 1.38273 1.38818 1.39679 1.41891 1.43788 1.45541 1.45870 1.47333 1.49071 1.49229 1.51231 1.52659 1.55802 1.56410 1.63836 1.76334 1.82620 1.83805 1.85537 1.88615 1.89319 1.91107 1.91831 1.94516 1.98305 1.99016 2.00288 2.01467 2.03728 2.05323 2.06473 2.06983 2.09396 2.09595 2.10278 2.15017 2.16376 2.19132 2.21065 2.23294 2.32282 2.32496 2.36516 2.37163 2.38849 2.43542 2.47176 2.48318 2.49141 2.53229 2.55542 2.57109 2.57401 2.58313 2.61739 2.62938 2.63075 2.67505 2.67609 2.68092 2.72730 2.74106 2.75600 2.78779 2.80379 2.84268 2.87365 2.89236 2.94118 3.01554 3.08118 3.10622 3.14508 3.15188 3.17015 3.26874 3.30366 3.36678 3.37972 3.42436 3.53257 3.56826 3.62580 3.72860 4.00549 4.17474 4.37089 4.38716 4.41038 4.45894 4.52814 4.56732 4.58776 4.69163 4.78224 4.97342 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H C H C H N O O -0.183968 -0.258497 -0.174032 -0.323888 -0.159567 0.204067 0.186252 0.194863 0.194637 0.195527 0.195751 -0.231607 0.216113 0.085719 0.223435 -0.101314 -0.053146 -0.210345 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 14 16 17 18 C C C C C C C C N O O 0.002284 -0.063634 0.020605 -0.128361 0.036184 0.204067 -0.015493 0.309154 -0.101314 -0.053146 -0.210345 0.00000 256.703 14.084 158.136 -0.000 0.001 74.809 176.694 13.378 142.941 -0.000 0.001 66.098 -0.0009 -0.0008 -0.0005 5.3727 14.0405 18.3611 52.3110 88.4372 115.9774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.4594 88.4032 115.9771 147.0793 261.6468 283.2184 352.6345 415.9032 499.4752 552.6150 615.1090 635.7116 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