Gaussian 16 GINC-A1 YUMCAO Title Card Required ES64L-G16RevC.01 17-Apr-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 30 30 58 58 294 (5D, 7F) def2SVP 84 84 C1[X(C13H14O3)] C1[X(C13H14O3)] RB3LYP def2SVP FTS # opt=(modredundant,ts,noeigen,gdiis,maxstep=10,recalc=30) freq b3lyp def2svpem=gd3bj 204.13729999999993 0 1 AuxInfo=1/0/N:2;3;4;9;12;15;16;20;21;22;23;25;27;1;17;19;5;6;7;8;10;11;13;14;18;24;26;28;29;30/rA:30nO0C0C0C0H0H0H0H0C0H0H0C0H0H0C0C0O0H0O0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8985,1.7878,-.6038;-2.04,.5643,-.1337;-1.847,.2174,1.31;-2.8718,-.4022,-.9185;-2.4554,-.5012,-1.9335;-2.8445,.3016,1.7891;-1.193,.9384,1.8193;-3.8789,.0416,-1.0443;-1.3077,-1.222,1.4489;-1.6477,-1.6574,2.4084;-.2089,-1.1995,1.4479;-2.9363,-1.7543,-.1923;-3.1845,-2.5632,-.894;-3.7279,-1.7409,.5841;-.364,1.9499,-.351;.1827,.7248,-.8362;.0191,2.8696,.3049;-.3051,.2905,-1.7061;-1.6809,-2.0612,.3678;1.5043,.2283,-.4965;2.3538,.8699,.4339;1.9347,-.9943,-1.0603;3.5774,.3002,.783;2.0465,1.8235,.8633;3.1555,-1.5591,-.7028;1.2826,-1.5081,-1.7712;3.9858,-.9141,.2215;4.2235,.8136,1.4996;3.4648,-2.5083,-1.1473;4.9468,-1.3538,.4984; g16 Output=6_ts2_r.log mem=64GB nprocshared=32 # opt=(modredundant,ts,noeigen,gdiis,maxstep=10,recalc=30) freq b3lyp 1/5=1,8=10,10=4,11=1,18=120,19=11,26=3,38=1,71=30/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-5,124=41,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=10,10=4,11=1,18=20,19=11,26=3,71=30/3(3) 2/9=110/2 7/9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-5,124=41,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/5=1,8=10,11=1,18=20,19=11,26=3,71=30/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,44=-1/16 99/9=1/99 Title Card Required The following ModRedundant input section has been read: B 1 15 B B 2 16 B 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 1 1 2 2 2 3 3 3 4 4 4 9 9 9 12 12 12 15 15 16 16 20 20 21 21 22 22 23 23 25 25 27 2 15 3 4 16 6 7 9 5 8 12 10 11 19 13 14 19 16 17 18 20 21 22 23 24 25 26 27 28 27 29 30 1.3184 1.5636 1.4974 1.4973 2.3366 1.1097 1.0986 1.5433 1.1015 1.1078 1.5361 1.1072 1.0991 1.4185 1.0992 1.1089 1.4085 1.4267 1.1928 1.0878 1.452 1.4138 1.4134 1.3942 1.09 1.3918 1.093 1.3987 1.0929 1.3999 1.0928 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 5 5 8 3 3 3 10 10 11 4 4 4 13 13 14 1 1 16 2 2 2 15 15 18 9 16 16 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 16 16 16 16 16 16 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 15 3 4 16 4 16 16 6 7 9 7 9 9 5 8 12 8 12 12 10 11 19 11 19 19 13 14 19 14 19 19 16 17 17 15 18 20 18 20 20 12 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 98.2739 123.0238 118.1527 74.1538 115.305 100.555 114.5323 106.4299 111.8156 110.3541 106.571 110.2446 111.2441 109.3299 107.812 110.1036 105.9629 111.8637 111.6037 109.7206 109.2816 113.0338 108.4088 110.3056 105.9288 110.8182 110.5053 110.0183 107.1355 107.1498 111.13 103.4194 118.954 136.5532 65.9312 77.6643 140.5319 116.288 124.2552 117.3083 114.1206 123.0689 118.6594 118.1658 120.4459 119.1367 120.4109 121.0396 118.9734 119.9736 120.6925 119.4108 119.8961 120.1901 119.7502 120.0597 119.464 120.2991 120.2363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 2 2 1 1 1 4 4 4 16 16 16 1 1 1 3 3 3 16 16 16 1 1 1 3 3 3 4 4 4 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 8 8 8 3 10 11 4 13 14 1 1 1 17 17 17 2 2 15 15 18 18 16 16 22 22 16 16 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 2 2 2 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 3 4 16 16 17 6 7 9 6 7 9 6 7 9 5 8 12 5 8 12 5 8 12 15 18 20 15 18 20 15 18 20 10 11 19 10 11 19 10 11 19 13 14 19 13 14 19 13 14 19 12 12 12 9 9 9 2 18 20 2 18 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 66.0494 -136.1251 -26.3926 46.0567 -124.0118 91.8425 -24.1542 -148.5416 -66.5592 177.4441 53.0566 169.7108 53.7141 -70.6733 57.9148 -56.8455 -178.8113 -142.575 102.6648 -19.301 -26.5655 -141.3258 96.7084 31.8709 -94.5848 147.1721 -89.6882 143.8561 25.6129 146.0495 19.5938 -98.6494 -150.718 90.5439 -27.1456 -33.4363 -152.1744 90.1361 84.5672 -34.1709 -151.8604 -157.8363 83.5608 -39.5238 -36.0556 -154.6585 82.2569 82.4744 -36.1285 -159.2131 -32.2567 90.9927 -151.8928 68.7081 -170.7421 -54.0093 -26.1233 35.0858 -162.074 141.1998 -157.5911 5.2491 -88.2462 87.9406 4.6667 -179.1465 167.3469 -16.4663 175.9108 -5.0142 -0.2938 178.7812 -175.8352 2.8356 0.5403 179.2112 -0.0494 179.6506 -179.1126 0.5874 -0.4422 179.6263 -179.0998 0.9686 0.1578 179.8907 -179.5407 0.1921 0.0864 -179.6466 -179.9822 0.2848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 310 A 294 A 498 310 1096.5852982648 30 1.00e+00 60 F Berny optimization. saddle point Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01536 0.00102 0.00332 0.00410 0.00851 0.00874 0.01460 0.01538 0.01747 0.01799 0.01805 0.01928 0.02022 0.02158 0.02418 0.02428 0.02495 0.02678 0.02720 0.02896 0.03003 0.03227 0.03537 0.03664 0.04144 0.04760 0.04910 0.05256 0.05782 0.06039 0.06219 0.06637 0.06846 0.07893 0.08139 0.09096 0.10080 0.10499 0.10793 0.10897 0.11381 0.11710 0.11868 0.12154 0.12581 0.13492 0.17616 0.19081 0.19336 0.19732 0.20345 0.20508 0.21867 0.24719 0.25083 0.26753 0.26980 0.28543 0.30502 0.30626 0.31475 0.31531 0.31998 0.32342 0.33332 0.33565 0.33803 0.34361 0.35333 0.35522 0.35635 0.35764 0.35958 0.36018 0.36161 0.36863 0.37554 0.41290 0.42044 0.44100 0.46633 0.47327 0.51730 0.91610 R5 R2 D58 D1 A37 1 -0.55165 -0.42005 0.20933 0.20485 -0.17965 D59 D4 D61 D7 R1 1 2 0.00023275 0.00000003 0.00000610 0.00000610 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.43718 2.99801 2.82614 2.82891 4.67828 2.09785 2.07391 2.91342 2.08330 2.09242 2.89978 2.09179 2.07793 2.68050 2.07704 2.09546 2.66124 2.65546 2.25731 2.05376 2.74412 2.67331 2.67212 2.63395 2.05995 2.63087 2.06616 2.64373 2.06564 2.64478 2.06543 2.06452 1.77233 2.17170 2.07098 1.20854 2.01471 1.69915 2.03692 1.83985 1.95887 1.93494 1.86421 1.91429 1.94686 1.89277 1.89022 1.92528 1.84952 1.94715 1.95589 1.91305 1.90207 1.97259 1.89434 1.92608 1.85331 1.93199 1.93093 1.91672 1.86948 1.86941 1.94402 1.80567 2.05018 2.41657 1.10836 1.25672 2.59728 2.05419 2.15883 2.04512 1.99994 2.14952 2.07458 2.05819 2.10412 2.07868 2.10031 2.11496 2.07624 2.09192 2.10787 2.08329 2.09202 2.09837 2.08932 2.09549 2.08283 2.10060 2.09974 0.98199 -2.41318 -0.49484 0.93471 -2.07853 1.72254 -0.30035 -2.49039 -1.17281 3.08749 0.89745 2.94136 0.91848 -1.27156 0.96340 -1.03624 3.10059 -2.40938 1.87417 -0.27219 -0.42933 -2.42897 1.70786 0.62728 -1.73013 2.58080 -1.53879 2.38699 0.41473 2.59162 0.23421 -1.73805 -2.66184 1.55053 -0.50555 -0.63717 -2.70799 1.51911 1.42458 -0.64624 -2.70232 -2.79609 1.41749 -0.73550 -0.69118 -2.76078 1.36941 1.37958 -0.69002 -2.84301 -0.51576 1.63332 -2.60016 1.18684 -2.99735 -0.95845 -0.47662 0.38457 -3.00275 2.49287 -2.92912 -0.03325 -1.51896 1.57610 0.11787 -3.07026 3.01491 -0.17322 3.09055 -0.06415 -0.00492 3.12357 -3.08839 0.04077 0.00911 3.13827 -0.00089 3.13667 -3.12921 0.00835 -0.00748 3.13731 -3.13652 0.00826 0.00272 3.13982 -3.13482 0.00229 0.00143 -3.13567 3.13982 0.00271 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00008 0.00007 -0.00003 0.00006 0.00010 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00005 0.00007 0.00008 -0.00018 -0.00017 -0.00013 -0.00019 -0.00018 -0.00014 -0.00016 -0.00015 -0.00011 0.00004 0.00008 -0.00001 0.00009 0.00014 0.00004 0.00007 0.00011 0.00002 0.00020 0.00019 0.00020 0.00023 0.00022 0.00023 0.00022 0.00021 0.00022 0.00007 0.00006 0.00008 0.00011 0.00010 0.00012 0.00011 0.00010 0.00012 -0.00026 -0.00027 -0.00028 0.00014 0.00014 0.00016 -0.00007 -0.00003 0.00009 -0.00012 -0.00008 0.00005 0.00008 0.00002 -0.00008 -0.00014 0.00005 -0.00001 -0.00007 -0.00006 -0.00001 0.00000 0.00007 0.00006 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00005 0.00005 -0.00001 -0.00000 -0.00006 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 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-0.00001 -0.00000 2.43728 2.99803 2.82614 2.82890 4.67823 2.09785 2.07391 2.91345 2.08330 2.09243 2.89977 2.09179 2.07793 2.68048 2.07704 2.09546 2.66123 2.65542 2.25732 2.05375 2.74410 2.67331 2.67212 2.63395 2.05995 2.63087 2.06616 2.64373 2.06564 2.64478 2.06543 2.06452 1.77226 2.17164 2.07101 1.20854 2.01476 1.69914 2.03685 1.83986 1.95885 1.93497 1.86419 1.91430 1.94686 1.89276 1.89023 1.92527 1.84951 1.94716 1.95590 1.91302 1.90209 1.97259 1.89435 1.92607 1.85332 1.93200 1.93094 1.91668 1.86949 1.86943 1.94402 1.80566 2.05018 2.41657 1.10836 1.25672 2.59712 2.05416 2.15891 2.04511 1.99988 2.14951 2.07459 2.05819 2.10412 2.07868 2.10031 2.11496 2.07624 2.09192 2.10787 2.08329 2.09202 2.09837 2.08932 2.09549 2.08283 2.10060 2.09974 0.98197 -2.41313 -0.49487 0.93480 -2.07835 1.72242 -0.30043 -2.49047 -1.17300 3.08734 0.89730 2.94125 0.91839 -1.27165 0.96333 -1.03630 3.10052 -2.40940 1.87416 -0.27221 -0.42938 -2.42900 1.70781 0.62736 -1.73002 2.58100 -1.53865 2.38716 0.41500 2.59173 0.23436 -1.73781 -2.66146 1.55090 -0.50520 -0.63676 -2.70759 1.51950 1.42497 -0.64586 -2.70196 -2.79608 1.41749 -0.73549 -0.69118 -2.76080 1.36941 1.37958 -0.69004 -2.84302 -0.51612 1.63293 -2.60055 1.18703 -2.99716 -0.95824 -0.47669 0.38452 -3.00262 2.49268 -2.92930 -0.03326 -1.51914 1.57586 0.11770 -3.07049 3.01491 -0.17327 3.09048 -0.06420 -0.00493 3.12357 -3.08833 0.04086 0.00912 3.13831 -0.00089 3.13667 -3.12923 0.00833 -0.00747 3.13731 -3.13655 0.00823 0.00273 3.13983 -3.13481 0.00229 0.00142 -3.13568 3.13981 0.00271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000003 0.000967 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.034234e-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 1 1 2 2 2 3 3 3 4 4 4 9 9 9 12 12 12 15 15 16 16 20 20 21 21 22 22 23 23 25 25 27 2 15 3 4 16 6 7 9 5 8 12 10 11 19 13 14 19 16 17 18 20 21 22 23 24 25 26 27 28 27 29 30 1.2897 1.5865 1.4955 1.497 2.4756 1.1101 1.0975 1.5417 1.1024 1.1073 1.5345 1.1069 1.0996 1.4185 1.0991 1.1089 1.4083 1.4052 1.1945 1.0868 1.4521 1.4147 1.414 1.3938 1.0901 1.3922 1.0934 1.399 1.0931 1.3996 1.093 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 5 5 8 3 3 3 10 10 11 4 4 4 13 13 14 1 1 16 2 2 2 15 15 18 9 16 16 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 16 16 16 16 16 16 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 15 3 4 16 4 16 16 6 7 9 7 9 9 5 8 12 8 12 12 10 11 19 11 19 19 13 14 19 14 19 19 16 17 17 15 18 20 18 20 20 12 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 101.5471 124.4295 118.6585 69.2443 115.4343 97.3539 116.7069 105.4156 112.2353 110.8641 106.8115 109.6806 111.5466 108.4477 108.3017 110.3102 105.9696 111.5636 112.0643 109.6094 108.9804 113.0209 108.5378 110.3564 106.1871 110.6951 110.6341 109.8197 107.1135 107.1093 111.3842 103.4572 117.4667 138.4591 63.5042 72.005 148.8132 117.6964 123.6919 117.177 114.588 123.1585 118.8645 117.9255 120.5571 119.0996 120.339 121.1784 118.9597 119.8581 120.7721 119.3636 119.8639 120.2275 119.7095 120.0628 119.3375 120.3557 120.3063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 15 15 15 2 2 1 1 1 4 4 4 16 16 16 1 1 1 3 3 3 16 16 16 1 1 1 3 3 3 4 4 4 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 8 8 8 3 10 11 4 13 14 1 1 1 17 17 17 2 2 15 15 18 18 16 16 22 22 16 16 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 2 2 2 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 3 4 16 16 17 6 7 9 6 7 9 6 7 9 5 8 12 5 8 12 5 8 12 15 18 20 15 18 20 15 18 20 10 11 19 10 11 19 10 11 19 13 14 19 13 14 19 13 14 19 12 12 12 9 9 9 2 18 20 2 18 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 56.2641 -138.2649 -28.3521 53.5552 -119.0911 98.694 -17.2087 -142.6888 -67.1973 176.9 51.4199 168.5277 52.625 -72.8551 55.1988 -59.372 177.6507 -138.0471 107.3822 -15.5952 -24.5989 -139.1696 97.853 35.9407 -99.1289 147.8687 -88.166 136.7644 23.7621 148.4888 13.4191 -99.5832 -152.5121 88.8387 -28.9659 -36.5074 -155.1567 87.0388 81.6224 -37.0269 -154.8314 -160.204 81.2165 -42.1409 -39.6017 -158.1812 78.4614 79.0443 -39.5352 -162.8926 -29.5509 93.5824 -148.9781 68.001 -171.7352 -54.9152 -27.3083 22.0344 -172.0446 142.831 -167.8263 -1.9053 -87.0298 90.3038 6.7534 -175.9131 172.7418 -9.9246 177.0753 -3.6758 -0.2818 178.9672 -176.9516 2.3359 0.5221 179.8095 -0.0511 179.7177 -179.2907 0.4782 -0.4283 179.7546 -179.7095 0.4735 0.1558 179.8986 -179.6118 0.1309 0.0819 -179.6609 179.8984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:2;3;4;9;12;15;16;20;21;22;23;25;27;1;17;19;5;6;7;8;10;11;13;14;18;24;26;28;29;30/rA:30nO0C0C0C0H0H0H0H0C0H0H0C0H0H0C0C0O0H0O0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8985,1.7878,-.6038;-2.04,.5643,-.1337;-1.847,.2174,1.3101;-2.8718,-.4022,-.9185;-2.4554,-.5012,-1.9335;-2.8445,.3016,1.7891;-1.193,.9384,1.8193;-3.8789,.0416,-1.0443;-1.3077,-1.222,1.4489;-1.6477,-1.6574,2.4084;-.2089,-1.1995,1.4479;-2.9363,-1.7543,-.1923;-3.1845,-2.5632,-.894;-3.7279,-1.7409,.5841;-.3641,1.9499,-.351;.1827,.7248,-.8362;.0191,2.8696,.3048;-.3051,.2905,-1.7061;-1.6809,-2.0612,.3678;1.5043,.2283,-.4965;2.3538,.8699,.4339;1.9347,-.9943,-1.0603;3.5774,.3002,.783;2.0465,1.8234,.8633;3.1555,-1.5591,-.7028;1.2826,-1.5081,-1.7712;3.9858,-.9141,.2215;4.2235,.8136,1.4996;3.4648,-2.5083,-1.1472;4.9468,-1.3538,.4984; 0.000000 1.318359 0.000000 2.476254 1.497360 0.000000 2.417144 1.497270 2.529920 0.000000 2.705155 2.132388 3.377477 1.101544 0.000000 2.971517 2.100830 1.109705 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deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=976786170. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 2.12D-01 1.48D-01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.09D-02 3.95D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 4.87D-04 3.39D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 2.15D-06 1.48D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 4.98D-09 5.61D-06. 81 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 5.42D-12 2.25D-07. 11 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 4.34D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 527 with 93 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 415.035 -25.363 242.893 18.340 35.680 186.126 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 8 6 6 6 1 1 1 1 6 1 1 6 1 1 6 6 8 1 8 6 6 6 6 1 6 1 6 1 1 1 0.010794262 0.001340575 0.001709309 0.009612481 0.000504400 -0.002935916 0.000017040 -0.000024088 -0.000002056 0.000053325 0.000031449 -0.000041795 -0.000003419 -0.000009597 -0.000000515 -0.000009521 0.000021957 -0.000004598 -0.000006868 -0.000000952 0.000005318 0.000007122 0.000021134 0.000006724 -0.000003685 -0.000021412 -0.000040791 -0.000001670 -0.000000408 -0.000000651 -0.000001181 -0.000009481 0.000004965 -0.000002740 -0.000028096 0.000034645 0.000009327 0.000004612 0.000000573 -0.000002433 0.000003841 0.000001188 -0.010855933 -0.001303072 -0.001904293 -0.009748751 -0.000628735 0.003061447 0.000076778 0.000086724 0.000072068 0.000001884 -0.000018607 0.000000399 0.000021168 0.000035721 0.000009037 0.000129827 -0.000058169 0.000074966 -0.000018323 0.000003765 -0.000014393 -0.000074622 0.000054309 -0.000025711 -0.000007196 -0.000007004 -0.000016745 -0.000024538 0.000010426 -0.000004967 0.000034117 0.000002787 0.000018266 0.000011978 -0.000003121 -0.000008143 -0.000018436 -0.000007869 -0.000011123 0.000009765 0.000001208 0.000006827 -0.000000924 -0.000004790 -0.000003875 0.000001164 0.000002491 0.000009840 0.010855933 0.002237465 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -728.928390103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT6225.600S 2026-04-17T04:53:20.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 9 12 15 16 17 19 20 21 22 23 25 27 O C C C C C C C O O C C C C C C -0.280630 -0.123241 0.119681 0.165787 0.298175 0.225062 0.221341 -0.092769 -0.165105 -0.392389 0.080345 -0.029265 -0.040748 0.007145 0.003974 0.002638 -0.00000 -19.18872 -19.15215 -19.12695 -10.31705 -10.30334 -10.26148 -10.25462 -10.22480 -10.22299 -10.19508 -10.19072 -10.18533 -10.18429 -10.18365 -10.18320 -10.17872 -1.10004 -1.04928 -1.03193 -0.84430 -0.81909 -0.79128 -0.77314 -0.73092 -0.70604 -0.68233 -0.64905 -0.60460 -0.59522 -0.56845 -0.54248 -0.53418 -0.52179 -0.51640 -0.49166 -0.47638 -0.46697 -0.45842 -0.45167 -0.44372 -0.43929 -0.42517 -0.42187 -0.41592 -0.40739 -0.39778 -0.38908 -0.38107 -0.36500 -0.35223 -0.34138 -0.33576 -0.32784 -0.28306 -0.27928 -0.27757 -0.24993 -0.19527 -0.09114 -0.00714 -0.00125 0.03372 0.04780 0.06869 0.07073 0.07611 0.08792 0.09556 0.09890 0.10959 0.11499 0.11788 0.12699 0.13331 0.15138 0.15237 0.16252 0.17027 0.17892 0.18514 0.19525 0.21583 0.24310 0.24884 0.28262 0.29097 0.29398 0.30292 0.32104 0.32384 0.34751 0.37274 0.38215 0.39261 0.40857 0.41464 0.42869 0.43032 0.44244 0.44976 0.46060 0.46440 0.48025 0.48288 0.49460 0.49809 0.50743 0.51377 0.52280 0.52810 0.54080 0.55310 0.55790 0.57169 0.58629 0.59207 0.59423 0.60311 0.61391 0.61840 0.62013 0.62954 0.63764 0.64012 0.64542 0.65326 0.65720 0.65918 0.66885 0.67292 0.68228 0.68825 0.69466 0.70181 0.71761 0.71928 0.73161 0.74127 0.75057 0.75779 0.76544 0.77129 0.78751 0.80086 0.82913 0.84219 0.85310 0.87683 0.91022 0.91823 0.92332 0.94587 0.99331 1.01264 1.04133 1.06787 1.07711 1.10237 1.11439 1.13733 1.15537 1.19321 1.20462 1.22391 1.24748 1.25250 1.25736 1.26979 1.27858 1.28829 1.29539 1.31087 1.32249 1.32817 1.34503 1.36025 1.41231 1.41733 1.45734 1.46479 1.49695 1.51787 1.53813 1.55101 1.60069 1.61113 1.62956 1.65810 1.66563 1.67374 1.67869 1.69809 1.70690 1.72328 1.72637 1.73867 1.74736 1.75122 1.75970 1.76065 1.76609 1.77492 1.78315 1.79196 1.79716 1.80444 1.81114 1.81937 1.82223 1.82714 1.84564 1.85898 1.87287 1.89072 1.90725 1.92048 1.92671 1.94920 1.95251 1.95951 1.98268 1.98801 1.99050 1.99354 2.01257 2.03169 2.05131 2.07002 2.09552 2.10640 2.12263 2.12502 2.13973 2.14616 2.14835 2.16408 2.19638 2.21518 2.26783 2.28035 2.30198 2.31957 2.32703 2.32992 2.35386 2.36103 2.37324 2.39394 2.43014 2.46071 2.48319 2.48804 2.52808 2.53693 2.56578 2.57494 2.59105 2.60592 2.63630 2.64616 2.65373 2.69673 2.70492 2.71609 2.72890 2.74669 2.74912 2.78915 2.80650 2.81370 2.85704 2.87247 2.88161 2.89584 2.91912 2.92553 2.96703 2.99695 3.01931 3.03323 3.05910 3.07093 3.10654 3.11738 3.15868 3.21273 3.23639 3.29130 3.31890 3.44317 3.48139 3.58241 3.63371 3.70951 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C C C H H H H C H H C H H C C O H O C C C C H C H C H H H -0.252332 -0.098361 0.042918 0.088823 0.037778 0.035933 0.049725 0.044580 0.265823 0.002016 0.037364 0.211919 0.023498 -0.004858 0.205285 -0.114416 -0.178045 -0.007282 -0.392460 0.089241 -0.026439 -0.024096 0.025756 -0.008129 0.023529 -0.032972 0.017111 -0.020153 -0.021327 -0.020429 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 9 12 15 16 17 19 20 21 22 23 25 27 O C C C C C C C O O C C C C C C -0.252332 -0.098361 0.128576 0.171181 0.305202 0.230559 0.205285 -0.121698 -0.178045 -0.392460 0.089241 -0.034568 -0.057068 0.005603 0.002202 -0.003318 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 444.310 -36.502 247.005 23.331 37.481 182.700 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7627 -2.7555 0.3291 4.6754 -79.2367 -106.7051 -90.2943 -0.2087 1.7787 3.1061 12.8420 -14.6264 1.7844 -0.2087 1.7787 3.1061 -57.0318 -19.0400 5.2779 3.3375 -11.9197 9.5809 -19.2086 -2.3000 -7.2310 0.0087 -3311.7648 -1211.6642 -490.6942 -0.9774 81.7035 -3.5311 4.4256 4.3518 1.5316 -760.3525 -669.5262 -259.7431 34.8597 -1.9243 15.2481 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -728.9283901 5.13E-9 7.622E-6 9.5774223,-10.9876209,1.4101987,0.5962225,1.0953277,1.978362 C01 [X(C13H14O3)] -1.437426 -1.1410614 0.1236615 0.|0.|0.|0.|0.|0. 0.000017093 0.000031474 -0.000018290 -0.000019479 -0.000040662 0.000012444 0.000004126 0.000001411 -0.000002782 0.000000230 -0.000004893 0.000004259 0.000001700 0.000000578 -0.000000938 0.000001081 0.000003127 0.000001597 0.000001610 0.000000521 -0.000003336 0.000000480 -0.000000579 -0.000002665 -0.000000066 -0.000001924 -0.000002861 -0.000004667 0.000001434 -0.000001099 0.000001521 0.000000745 0.000004933 -0.000001071 -0.000000035 0.000001651 -0.000000080 -0.000000061 0.000000025 -0.000001301 0.000000878 -0.000000193 0.000010453 0.000004894 -0.000006385 -0.000007584 0.000022312 0.000012625 -0.000004302 -0.000003098 0.000001012 0.000002401 -0.000001509 -0.000000132 0.000001122 0.000002548 -0.000000601 -0.000004167 -0.000011521 -0.000009697 0.000001098 -0.000000148 -0.000001245 -0.000000925 -0.000000645 0.000006231 -0.000001836 0.000000227 0.000000604 0.000001019 0.000000038 -0.000000101 0.000001582 -0.000000731 0.000001611 0.000000654 -0.000000492 -0.000000686 -0.000000385 -0.000002131 0.000000423 -0.000000078 0.000000070 0.000000219 0.000000121 -0.000001148 0.000001853 -0.000000350 -0.000000680 0.000001522 204.13729999999993 AuxInfo=1/0/N:2;3;4;9;12;15;16;20;21;22;23;25;27;1;17;19;5;6;7;8;10;11;13;14;18;24;26;28;29;30/rA:30nO0C0C0C0H0H0H0H0C0H0H0C0H0H0C0C0O0H0O0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8141,1.6855,-.6689;-2.1287,.5485,-.1478;-1.9617,.206,1.2984;-2.9921,-.3876,-.9346;-2.5148,-.5636,-1.9127;-2.9637,.3513,1.7537;-1.2772,.8934,1.8116;-3.9508,.1224,-1.1509;-1.5223,-1.262,1.4679;-1.8676,-1.6424,2.4483;-.4241,-1.312,1.4406;-3.1975,-1.6982,-.1633;-3.5132,-2.503,-.8421;-3.9949,-1.5824,.5985;-.2845,1.8072,-.266;.2746,.6079,-.7389;.0326,2.7319,.4205;-.2529,.0822,-1.5304;-1.9825,-2.103,.4224;1.6347,.186,-.4544;2.487,.874,.4408;2.1215,-.9984,-1.0541;3.7627,.387,.7203;2.1375,1.7983,.9009;3.3952,-1.4812,-.7661;1.4757,-1.5454,-1.7463;4.226,-.7905,.1235;4.4068,.9367,1.4115;3.7457,-2.4014,-1.2404;5.2278,-1.1652,.3461; Gaussian 16 GINC-A1 YUMCAO Title Card Required ES64L-G16RevC.01 84 C1[X(C13H14O3)] RB3LYP def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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 0 204.13729999999993 AuxInfo=1/0/N:2;3;4;9;12;15;16;20;21;22;23;25;27;1;17;19;5;6;7;8;10;11;13;14;18;24;26;28;29;30/rA:30nO0C0C0C0H0H0H0H0C0H0H0C0H0H0C0C0O0H0O0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8141,1.6855,-.6689;-2.1287,.5485,-.1478;-1.9617,.206,1.2984;-2.9921,-.3876,-.9346;-2.5148,-.5636,-1.9127;-2.9637,.3513,1.7537;-1.2772,.8934,1.8116;-3.9508,.1224,-1.1509;-1.5223,-1.262,1.4679;-1.8676,-1.6424,2.4483;-.4241,-1.312,1.4406;-3.1975,-1.6982,-.1633;-3.5132,-2.503,-.8421;-3.9949,-1.5824,.5985;-.2845,1.8072,-.266;.2746,.6079,-.7389;.0326,2.7319,.4205;-.2529,.0822,-1.5304;-1.9825,-2.103,.4224;1.6347,.186,-.4544;2.487,.874,.4408;2.1215,-.9984,-1.0541;3.7627,.387,.7203;2.1375,1.7983,.9009;3.3952,-1.4812,-.7661;1.4757,-1.5454,-1.7463;4.226,-.7905,.1235;4.4068,.9367,1.4115;3.7457,-2.4014,-1.2404;5.2278,-1.1652,.3461; 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 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 4 9 9 9 12 12 12 15 15 16 16 20 20 21 21 22 22 23 23 25 25 27 2 15 3 4 16 6 7 9 5 8 12 10 11 19 13 14 19 16 17 18 20 21 22 23 24 25 26 27 28 27 29 30 1.2897 1.5865 1.4955 1.497 2.4756 1.1101 1.0975 1.5417 1.1024 1.1073 1.5345 1.1069 1.0996 1.4185 1.0991 1.1089 1.4083 1.4052 1.1945 1.0868 1.4521 1.4147 1.414 1.3938 1.0901 1.3922 1.0934 1.399 1.0931 1.3996 1.093 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 5 5 8 3 3 3 10 10 11 4 4 4 13 13 14 1 1 16 2 2 2 15 15 18 9 16 16 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 16 16 16 16 16 16 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 15 3 4 16 4 16 16 6 7 9 7 9 9 5 8 12 8 12 12 10 11 19 11 19 19 13 14 19 14 19 19 16 17 17 15 18 20 18 20 20 12 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 101.5471 124.4295 118.6585 69.2443 115.4343 97.3539 116.7069 105.4156 112.2353 110.8641 106.8115 109.6806 111.5466 108.4477 108.3017 110.3102 105.9696 111.5636 112.0643 109.6094 108.9804 113.0209 108.5378 110.3564 106.1871 110.6951 110.6341 109.8197 107.1135 107.1093 111.3842 103.4572 117.4667 138.4591 63.5042 72.005 148.8132 117.6964 123.6919 117.177 114.588 123.1585 118.8645 117.9255 120.5571 119.0996 120.339 121.1784 118.9597 119.8581 120.7721 119.3636 119.8639 120.2275 119.7095 120.0628 119.3375 120.3557 120.3063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 2 2 1 1 1 4 4 4 16 16 16 1 1 1 3 3 3 16 16 16 1 1 1 3 3 3 4 4 4 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 8 8 8 3 10 11 4 13 14 1 1 1 17 17 17 2 2 15 15 18 18 16 16 22 22 16 16 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 2 2 2 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 3 4 16 16 17 6 7 9 6 7 9 6 7 9 5 8 12 5 8 12 5 8 12 15 18 20 15 18 20 15 18 20 10 11 19 10 11 19 10 11 19 13 14 19 13 14 19 13 14 19 12 12 12 9 9 9 2 18 20 2 18 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 56.2641 -138.2649 -28.3521 53.5552 -119.0911 98.694 -17.2087 -142.6888 -67.1973 176.9 51.4199 168.5277 52.625 -72.8551 55.1988 -59.372 177.6507 -138.0471 107.3822 -15.5952 -24.5989 -139.1696 97.853 35.9407 -99.1289 147.8687 -88.166 136.7644 23.7621 148.4888 13.4191 -99.5832 -152.5121 88.8387 -28.9659 -36.5074 -155.1567 87.0388 81.6224 -37.0269 -154.8314 -160.204 81.2165 -42.1409 -39.6017 -158.1812 78.4614 79.0443 -39.5352 -162.8926 -29.5509 93.5824 -148.9781 68.001 -171.7352 -54.9152 -27.3083 22.0344 -172.0446 142.831 -167.8263 -1.9053 -87.0298 90.3038 6.7534 -175.9131 172.7418 -9.9246 177.0753 -3.6758 -0.2818 178.9672 -176.9516 2.3359 0.5221 179.8095 -0.0511 179.7177 -179.2907 0.4782 -0.4283 179.7546 -179.7095 0.4735 0.1558 179.8986 -179.6118 0.1309 0.0819 -179.6609 179.8984 0.1555 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.01637 0.00107 0.00319 0.00397 0.00645 0.00822 0.01231 0.01437 0.01496 0.01714 0.01754 0.01811 0.01920 0.02159 0.02270 0.02378 0.02414 0.02468 0.02694 0.02722 0.02890 0.03009 0.03251 0.03596 0.04065 0.04701 0.04883 0.05204 0.05598 0.05985 0.06223 0.06693 0.07117 0.07820 0.08453 0.09126 0.10055 0.10497 0.10782 0.10881 0.11380 0.11694 0.11874 0.12142 0.12586 0.13481 0.17102 0.19075 0.19317 0.19718 0.20341 0.20507 0.21875 0.24782 0.25203 0.26678 0.26879 0.28530 0.30706 0.30734 0.31596 0.31694 0.32474 0.33017 0.33415 0.33477 0.33763 0.34646 0.35549 0.35629 0.35690 0.35710 0.35943 0.36215 0.36384 0.37018 0.38279 0.41998 0.44119 0.46540 0.46781 0.47638 0.51704 0.90268 R5 R2 D1 D58 A34 1 -0.53766 -0.49956 0.18934 0.17693 -0.16386 A37 D4 D61 D59 R1 Angle between quadratic step and forces= 76.06 degrees. 1 2 0.00031497 0.00000006 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.43718 2.99801 2.82614 2.82891 4.67828 2.09785 2.07391 2.91342 2.08330 2.09242 2.89978 2.09179 2.07793 2.68050 2.07704 2.09546 2.66124 2.65546 2.25731 2.05376 2.74412 2.67331 2.67212 2.63395 2.05995 2.63087 2.06616 2.64373 2.06564 2.64478 2.06543 2.06452 1.77233 2.17170 2.07098 1.20854 2.01471 1.69915 2.03692 1.83985 1.95887 1.93494 1.86421 1.91429 1.94686 1.89277 1.89022 1.92528 1.84952 1.94715 1.95589 1.91305 1.90207 1.97259 1.89434 1.92608 1.85331 1.93199 1.93093 1.91672 1.86948 1.86941 1.94402 1.80567 2.05018 2.41657 1.10836 1.25672 2.59728 2.05419 2.15883 2.04512 1.99994 2.14952 2.07458 2.05819 2.10412 2.07868 2.10031 2.11496 2.07624 2.09192 2.10787 2.08329 2.09202 2.09837 2.08932 2.09549 2.08283 2.10060 2.09974 0.98199 -2.41318 -0.49484 0.93471 -2.07853 1.72254 -0.30035 -2.49039 -1.17281 3.08749 0.89745 2.94136 0.91848 -1.27156 0.96340 -1.03624 3.10059 -2.40938 1.87417 -0.27219 -0.42933 -2.42897 1.70786 0.62728 -1.73013 2.58080 -1.53879 2.38699 0.41473 2.59162 0.23421 -1.73805 -2.66184 1.55053 -0.50555 -0.63717 -2.70799 1.51911 1.42458 -0.64624 -2.70232 -2.79609 1.41749 -0.73550 -0.69118 -2.76078 1.36941 1.37958 -0.69002 -2.84301 -0.51576 1.63332 -2.60016 1.18684 -2.99735 -0.95845 -0.47662 0.38457 -3.00275 2.49287 -2.92912 -0.03325 -1.51896 1.57610 0.11787 -3.07026 3.01491 -0.17322 3.09055 -0.06415 -0.00492 3.12357 -3.08839 0.04077 0.00911 3.13827 -0.00089 3.13667 -3.12921 0.00835 -0.00748 3.13731 -3.13652 0.00826 0.00272 3.13982 -3.13482 0.00229 0.00143 -3.13567 3.13982 0.00271 0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00027 -0.00000 -0.00000 0.00003 0.00000 -0.00000 0.00005 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00000 -0.00007 -0.00002 -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 -0.00004 0.00002 -0.00001 0.00005 -0.00007 -0.00004 -0.00001 -0.00004 0.00006 -0.00003 0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00004 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00005 0.00001 0.00003 -0.00001 -0.00010 -0.00003 0.00011 0.00007 -0.00008 -0.00013 0.00001 0.00009 -0.00006 -0.00009 -0.00001 0.00001 -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 -0.00010 0.00004 -0.00002 0.00006 0.00016 -0.00013 -0.00007 -0.00009 -0.00026 -0.00020 -0.00022 -0.00019 -0.00013 -0.00015 -0.00020 -0.00018 -0.00022 -0.00009 -0.00006 -0.00011 -0.00017 -0.00015 -0.00019 0.00009 0.00006 0.00036 0.00011 0.00008 0.00038 0.00012 0.00009 0.00039 0.00064 0.00063 0.00059 0.00066 0.00066 0.00062 0.00064 0.00064 0.00060 0.00010 0.00007 0.00010 0.00005 0.00003 0.00006 0.00005 0.00003 0.00006 -0.00063 -0.00068 -0.00069 0.00029 0.00028 0.00031 -0.00001 -0.00007 0.00010 -0.00017 -0.00023 -0.00005 -0.00050 -0.00055 -0.00029 -0.00034 -0.00011 -0.00016 -0.00006 -0.00003 -0.00001 0.00002 0.00005 0.00007 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00003 0.00027 -0.00000 -0.00000 0.00003 0.00000 -0.00000 0.00005 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00000 -0.00007 -0.00002 -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 -0.00004 0.00002 -0.00001 0.00005 -0.00007 -0.00004 -0.00001 -0.00004 0.00006 -0.00003 0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00004 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00005 0.00001 0.00003 -0.00001 -0.00010 -0.00003 0.00011 0.00007 -0.00008 -0.00013 0.00001 0.00009 -0.00006 -0.00009 -0.00001 0.00001 -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 -0.00010 0.00004 -0.00002 0.00006 0.00016 -0.00013 -0.00007 -0.00009 -0.00026 -0.00020 -0.00022 -0.00019 -0.00013 -0.00015 -0.00020 -0.00018 -0.00022 -0.00009 -0.00006 -0.00011 -0.00017 -0.00015 -0.00019 0.00009 0.00006 0.00036 0.00011 0.00008 0.00038 0.00012 0.00009 0.00039 0.00064 0.00063 0.00059 0.00066 0.00066 0.00062 0.00064 0.00064 0.00060 0.00010 0.00007 0.00010 0.00005 0.00003 0.00006 0.00005 0.00003 0.00006 -0.00063 -0.00068 -0.00069 0.00029 0.00028 0.00031 -0.00001 -0.00007 0.00010 -0.00017 -0.00023 -0.00005 -0.00050 -0.00055 -0.00029 -0.00034 -0.00011 -0.00016 -0.00006 -0.00003 -0.00001 0.00002 0.00005 0.00007 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 2.43722 2.99828 2.82614 2.82891 4.67831 2.09785 2.07391 2.91346 2.08330 2.09242 2.89978 2.09179 2.07793 2.68047 2.07704 2.09546 2.66123 2.65539 2.25730 2.05375 2.74412 2.67330 2.67211 2.63395 2.05995 2.63087 2.06616 2.64373 2.06564 2.64478 2.06543 2.06452 1.77231 2.17166 2.07100 1.20853 2.01476 1.69908 2.03688 1.83984 1.95883 1.93500 1.86419 1.91430 1.94686 1.89273 1.89024 1.92528 1.84951 1.94715 1.95591 1.91301 1.90211 1.97259 1.89434 1.92607 1.85332 1.93200 1.93095 1.91667 1.86950 1.86944 1.94401 1.80557 2.05015 2.41668 1.10843 1.25664 2.59715 2.05420 2.15892 2.04506 1.99985 2.14951 2.07459 2.05819 2.10412 2.07869 2.10030 2.11496 2.07624 2.09192 2.10787 2.08329 2.09202 2.09837 2.08932 2.09549 2.08283 2.10060 2.09974 0.98189 -2.41314 -0.49486 0.93478 -2.07837 1.72241 -0.30042 -2.49048 -1.17307 3.08729 0.89722 2.94118 0.91835 -1.27171 0.96320 -1.03641 3.10037 -2.40947 1.87411 -0.27230 -0.42950 -2.42912 1.70766 0.62738 -1.73006 2.58116 -1.53868 2.38707 0.41511 2.59173 0.23429 -1.73767 -2.66120 1.55116 -0.50496 -0.63651 -2.70734 1.51974 1.42522 -0.64560 -2.70172 -2.79599 1.41757 -0.73540 -0.69113 -2.76076 1.36947 1.37964 -0.68999 -2.84296 -0.51639 1.63264 -2.60084 1.18713 -2.99706 -0.95814 -0.47663 0.38450 -3.00264 2.49270 -2.92935 -0.03331 -1.51945 1.57555 0.11758 -3.07061 3.01481 -0.17338 3.09049 -0.06418 -0.00492 3.12359 -3.08833 0.04084 0.00911 3.13829 -0.00089 3.13667 -3.12924 0.00832 -0.00747 3.13731 -3.13653 0.00825 0.00273 3.13983 -3.13481 0.00229 0.00142 -3.13568 3.13981 0.00271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000003 0.001358 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.420676e-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 1 1 2 2 2 3 3 3 4 4 4 9 9 9 12 12 12 15 15 16 16 20 20 21 21 22 22 23 23 25 25 27 2 15 3 4 16 6 7 9 5 8 12 10 11 19 13 14 19 16 17 18 20 21 22 23 24 25 26 27 28 27 29 30 1.2897 1.5865 1.4955 1.497 2.4756 1.1101 1.0975 1.5417 1.1024 1.1073 1.5345 1.1069 1.0996 1.4185 1.0991 1.1089 1.4083 1.4052 1.1945 1.0868 1.4521 1.4147 1.414 1.3938 1.0901 1.3922 1.0934 1.399 1.0931 1.3996 1.093 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 5 5 8 3 3 3 10 10 11 4 4 4 13 13 14 1 1 16 2 2 2 15 15 18 9 16 16 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 16 16 16 16 16 16 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 15 3 4 16 4 16 16 6 7 9 7 9 9 5 8 12 8 12 12 10 11 19 11 19 19 13 14 19 14 19 19 16 17 17 15 18 20 18 20 20 12 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 101.5471 124.4295 118.6585 69.2443 115.4343 97.3539 116.7069 105.4156 112.2353 110.8641 106.8115 109.6806 111.5466 108.4477 108.3017 110.3102 105.9696 111.5636 112.0643 109.6094 108.9804 113.0209 108.5378 110.3564 106.1871 110.6951 110.6341 109.8197 107.1135 107.1093 111.3842 103.4572 117.4667 138.4591 63.5042 72.005 148.8132 117.6964 123.6919 117.177 114.588 123.1585 118.8645 117.9255 120.5571 119.0996 120.339 121.1784 118.9597 119.8581 120.7721 119.3636 119.8639 120.2275 119.7095 120.0628 119.3375 120.3557 120.3063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 15 15 15 2 2 1 1 1 4 4 4 16 16 16 1 1 1 3 3 3 16 16 16 1 1 1 3 3 3 4 4 4 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 8 8 8 3 10 11 4 13 14 1 1 1 17 17 17 2 2 15 15 18 18 16 16 22 22 16 16 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 2 2 2 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 3 4 16 16 17 6 7 9 6 7 9 6 7 9 5 8 12 5 8 12 5 8 12 15 18 20 15 18 20 15 18 20 10 11 19 10 11 19 10 11 19 13 14 19 13 14 19 13 14 19 12 12 12 9 9 9 2 18 20 2 18 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 56.2641 -138.2649 -28.3521 53.5552 -119.0911 98.694 -17.2087 -142.6888 -67.1973 176.9 51.4199 168.5277 52.625 -72.8551 55.1988 -59.372 177.6507 -138.0471 107.3822 -15.5952 -24.5989 -139.1696 97.853 35.9407 -99.1289 147.8687 -88.166 136.7644 23.7621 148.4888 13.4191 -99.5832 -152.5121 88.8387 -28.9659 -36.5074 -155.1567 87.0388 81.6224 -37.0269 -154.8314 -160.204 81.2165 -42.1409 -39.6017 -158.1812 78.4614 79.0443 -39.5352 -162.8926 -29.5509 93.5824 -148.9781 68.001 -171.7352 -54.9152 -27.3083 22.0344 -172.0446 142.831 -167.8263 -1.9053 -87.0298 90.3038 6.7534 -175.9131 172.7418 -9.9246 177.0753 -3.6758 -0.2818 178.9672 -176.9516 2.3359 0.5221 179.8095 -0.0511 179.7177 -179.2907 0.4782 -0.4283 179.7546 -179.7095 0.4735 0.1558 179.8986 -179.6118 0.1309 0.0819 -179.6609 179.8984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 310 A 294 A 294 498 310 58 58 1083.5635323897 30 30 30 1.00e+00 60 F 0.000000 1.289703 0.000000 2.465966 1.495531 0.000000 2.399206 1.496996 2.529948 0.000000 2.663949 2.121515 3.348046 1.102436 0.000000 2.995089 2.086063 1.110135 2.788133 3.805341 0.000000 2.658704 2.164073 1.097466 3.481939 4.186307 1.772449 0.000000 2.690937 2.123216 3.156368 1.107263 1.764394 3.076219 4.064375 0.000000 3.652225 2.501168 1.541714 2.949042 3.591780 2.182217 2.196383 3.830426 0.000000 4.560119 3.407004 2.178906 3.779305 4.538822 2.378748 2.680328 4.517550 1.106925 0.000000 3.920108 2.981572 2.165349 3.618075 4.021851 3.051881 2.393634 4.605497 1.099594 1.791184 0.000000 3.690390 2.488045 2.700018 1.534498 2.193982 2.816010 3.782156 2.203914 2.378567 2.931308 3.226964 0.000000 4.523319 3.422072 3.785206 2.180555 2.429808 3.897027 4.855684 2.679449 3.292392 3.778313 4.021348 1.099120 0.000000 4.128103 2.929226 2.796807 2.187128 3.087808 2.477240 3.871310 2.443070 2.640491 2.819673 3.678616 1.108869 1.776217 0.000000 1.586479 2.235933 2.797213 3.549027 3.647838 3.657499 2.477354 4.130816 3.736128 4.666239 3.558351 4.558994 5.416120 5.099410 0.000000 2.351412 2.475638 3.051753 3.420665 3.245193 4.094571 2.999146 4.273166 3.405142 4.450978 2.987376 4.207759 4.902635 4.981431 1.405207 0.000000 2.385779 3.124289 3.335875 4.551540 4.774238 4.052488 2.651597 5.014595 4.412027 5.182407 4.195578 5.513656 6.447545 5.904688 1.194519 2.431915 0.000000 2.397988 2.376453 3.307158 2.842329 2.383161 4.266823 3.588362 3.717562 3.522411 4.627240 3.286273 3.702607 4.217364 4.615760 2.139011 1.086801 3.302799 0.000000 3.946161 2.716039 2.469683 2.409005 2.847053 2.959444 3.377264 3.361815 1.418461 2.080789 2.022565 1.408265 2.025345 2.086041 4.318237 3.713797 5.238041 3.402927 0.000000 3.766827 3.793189 4.000845 4.686879 4.461706 5.103748 3.756947 5.629126 3.969654 4.902555 3.173936 5.194731 5.820786 5.993981 2.519357 1.452127 3.132740 2.175188 4.369499 0.000000 4.515513 4.664416 4.579571 5.788275 5.711732 5.630901 4.006096 6.674131 4.657402 5.415241 3.775307 6.268576 7.003726 6.933494 3.008619 2.521327 3.078422 3.466938 5.370230 1.414652 0.000000 4.779259 4.612851 4.863898 5.151346 4.735157 5.963611 4.831446 6.175665 4.439228 5.347414 3.577995 5.438313 5.835956 6.362562 3.779105 2.467916 4.522575 2.651860 4.499246 1.414027 2.423704 0.000000 5.892154 5.957199 5.756395 6.997614 6.873410 6.805462 5.181572 7.941678 5.586528 6.229407 4.575537 7.319434 7.983242 8.004612 4.401132 3.787452 4.416207 4.613421 6.268713 2.439035 1.393827 2.785931 0.000000 4.253522 4.567496 4.415521 5.870307 5.927835 5.370620 3.648087 6.639756 4.804263 5.502174 4.065426 6.466915 7.312310 7.009051 2.688477 2.752520 2.352277 3.817122 5.694202 2.165509 1.090078 3.412374 2.160080 0.000000 6.097088 5.917338 5.983740 6.482411 6.089706 7.081162 5.840808 7.528830 5.405560 6.168961 4.414238 6.623768 6.983941 7.515679 4.960219 3.755372 5.519567 4.041858 5.542479 2.444582 2.797927 1.392194 2.415492 3.887949 0.000000 4.735283 4.464456 4.914642 4.686218 4.112886 5.962870 5.117195 5.708184 4.404447 5.364935 3.717563 4.936427 5.159804 5.952048 4.065687 2.663510 5.007334 2.384061 4.119922 2.166124 3.414661 1.093365 3.879287 4.315859 2.156222 0.000000 6.575839 6.499859 6.376592 7.306356 7.045279 7.460092 5.997561 8.325727 5.922174 6.577454 4.861128 7.484312 7.984988 8.272571 5.219611 4.279299 5.484571 4.853583 6.352776 2.828841 2.428015 2.420497 1.399000 3.415879 1.399558 3.410317 0.000000 6.602178 6.730112 6.411275 7.874139 7.823684 7.401646 5.698250 8.779457 6.323882 6.862603 5.328784 8.200544 8.923947 8.808811 5.057679 4.669805 4.831032 5.576532 7.144352 3.424892 2.152155 3.878999 1.093089 2.480479 3.407620 4.972360 2.162170 0.000000 6.923978 6.663633 6.768944 7.038952 6.559231 7.845884 6.737996 8.100255 6.031946 6.759619 5.075627 7.061374 7.270518 7.998054 5.908004 4.621230 6.549589 4.716045 5.972154 3.430567 3.890895 2.154311 3.408766 4.980910 1.092977 2.478225 2.164705 4.314264 0.000000 7.664558 7.569547 7.380762 8.355331 8.087769 8.448755 6.978586 9.388600 6.843310 7.415660 5.758801 8.457522 8.922242 9.235544 6.292470 5.371664 6.494874 5.925797 7.271449 3.921338 3.417462 3.411365 2.166926 4.317418 2.166903 4.312904 1.092499 2.495412 2.498386 0.000000 C13H14O3 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 0 204.13729999999993 AuxInfo=1/0/N:2;3;4;9;12;15;16;20;21;22;23;25;27;1;17;19;5;6;7;8;10;11;13;14;18;24;26;28;29;30/rA:30nO0C0C0C0H0H0H0H0C0H0H0C0H0H0C0C0O0H0O0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7464,1.7463,-.7619;-2.112,.6378,-.2134;-1.9843,.3337,1.2453;-2.9945,-.29,-.9888;-2.5061,-.5129,-1.9516;-2.9886,.5289,1.6764;-1.2847,1.0113,1.7511;-3.9297,.2475,-1.2388;-1.6023,-1.1434,1.4669;-1.9794,-1.481,2.4513;-.5064,-1.2339,1.4626;-3.2621,-1.5682,-.183;-3.5945,-2.3814,-.8435;-4.0685,-1.4006,.5594;-.221,1.8249,-.3331;.3024,.5923,-.759;.1171,2.758,.3316;-.2294,.0621,-1.5446;-2.0737,-1.9986,.4382;1.6406,.1304,-.4356;2.5009,.8141,.4552;2.0945,-1.0886,-.9902;3.7526,.2901,.7738;2.1772,1.7641,.8807;3.3441,-1.608,-.6632;1.442,-1.6327,-1.6783;4.1832,-.921,.2215;4.4035,.837,1.4608;3.6693,-2.5543,-1.1029;5.1663,-1.3247,.4747; 0.8986453 0.3529374 0.2944758 1 -728.928390103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 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=976786170. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 6.81D+02 2.31D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 1.44D+02 1.71D+00. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 1.37D+00 1.29D-01. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.37D-03 6.88D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 1.18D-05 3.34D-04. 78 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.27D-08 8.23D-06. 7 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 9.44D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 7.46D-15 7.32D-09. InvSVY: IOpt=1 It= 1 EMax= 6.72D-15 Solved reduced A of dimension 538 with 93 vectors. Isotropic polarizability for W= 0.000000 173.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2506.300S 2026-04-17T04:54:53.000 -19.18872 -19.15215 -19.12695 -10.31705 -10.30334 -10.26148 -10.25462 -10.22480 -10.22299 -10.19508 -10.19072 -10.18533 -10.18429 -10.18365 -10.18320 -10.17872 -1.10004 -1.04928 -1.03193 -0.84430 -0.81909 -0.79128 -0.77314 -0.73092 -0.70604 -0.68233 -0.64905 -0.60460 -0.59522 -0.56845 -0.54248 -0.53418 -0.52179 -0.51640 -0.49166 -0.47638 -0.46697 -0.45842 -0.45167 -0.44372 -0.43929 -0.42517 -0.42187 -0.41592 -0.40739 -0.39778 -0.38908 -0.38107 -0.36500 -0.35223 -0.34138 -0.33576 -0.32784 -0.28306 -0.27928 -0.27757 -0.24993 -0.19527 -0.09114 -0.00714 -0.00125 0.03372 0.04780 0.06869 0.07073 0.07611 0.08792 0.09556 0.09890 0.10959 0.11499 0.11788 0.12699 0.13331 0.15138 0.15237 0.16252 0.17027 0.17892 0.18514 0.19525 0.21583 0.24310 0.24884 0.28262 0.29097 0.29398 0.30292 0.32104 0.32384 0.34751 0.37274 0.38215 0.39261 0.40857 0.41464 0.42869 0.43032 0.44244 0.44976 0.46060 0.46440 0.48025 0.48288 0.49460 0.49809 0.50743 0.51377 0.52280 0.52810 0.54080 0.55310 0.55790 0.57169 0.58629 0.59207 0.59423 0.60311 0.61391 0.61840 0.62013 0.62954 0.63764 0.64012 0.64542 0.65326 0.65720 0.65918 0.66885 0.67292 0.68228 0.68825 0.69466 0.70181 0.71761 0.71928 0.73161 0.74127 0.75057 0.75779 0.76544 0.77129 0.78751 0.80086 0.82913 0.84219 0.85310 0.87683 0.91022 0.91823 0.92332 0.94587 0.99331 1.01264 1.04133 1.06787 1.07711 1.10237 1.11439 1.13733 1.15537 1.19321 1.20462 1.22391 1.24748 1.25250 1.25736 1.26979 1.27858 1.28829 1.29539 1.31087 1.32249 1.32817 1.34503 1.36025 1.41231 1.41733 1.45734 1.46479 1.49695 1.51787 1.53813 1.55101 1.60069 1.61113 1.62956 1.65810 1.66563 1.67374 1.67869 1.69809 1.70690 1.72328 1.72637 1.73867 1.74736 1.75122 1.75970 1.76065 1.76609 1.77492 1.78315 1.79196 1.79716 1.80444 1.81114 1.81937 1.82223 1.82714 1.84564 1.85898 1.87287 1.89072 1.90725 1.92048 1.92671 1.94920 1.95251 1.95951 1.98268 1.98801 1.99050 1.99354 2.01257 2.03169 2.05131 2.07002 2.09552 2.10640 2.12263 2.12502 2.13973 2.14616 2.14835 2.16408 2.19638 2.21518 2.26783 2.28035 2.30198 2.31957 2.32703 2.32992 2.35386 2.36103 2.37324 2.39394 2.43014 2.46071 2.48319 2.48804 2.52808 2.53693 2.56578 2.57494 2.59105 2.60592 2.63630 2.64616 2.65373 2.69673 2.70492 2.71609 2.72890 2.74669 2.74912 2.78915 2.80650 2.81370 2.85704 2.87247 2.88161 2.89584 2.91912 2.92553 2.96703 2.99695 3.01931 3.03323 3.05910 3.07093 3.10654 3.11738 3.15868 3.21273 3.23639 3.29130 3.31890 3.44317 3.48139 3.58241 3.63371 3.70951 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C C C H H H H C H H C H H C C O H O C C C C H C H C H H H -0.252332 -0.098359 0.042918 0.088823 0.037778 0.035933 0.049725 0.044580 0.265823 0.002016 0.037364 0.211919 0.023498 -0.004858 0.205285 -0.114417 -0.178045 -0.007282 -0.392460 0.089241 -0.026440 -0.024096 0.025755 -0.008128 0.023530 -0.032972 0.017111 -0.020153 -0.021327 -0.020429 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 9 12 15 16 17 19 20 21 22 23 25 27 O C C C C C C C O O C C C C C C -0.252332 -0.098359 0.128576 0.171181 0.305202 0.230559 0.205285 -0.121699 -0.178045 -0.392460 0.089241 -0.034568 -0.057068 0.005603 0.002202 -0.003318 0.00000 267.624 -14.746 139.210 9.374 16.059 113.058 444.310 -36.502 247.005 23.331 37.481 182.700 -240.1773 -0.0002 0.0002 0.0002 1.3043 4.8951 6.4606 30.2098 44.3764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -240.1773 30.2029 44.3759 59.9745 91.4194 125.5673 147.8814 191.9544 244.6517 296.2440 320.3188 347.8096 355.9212 397.4741 422.0961 452.7235 504.8461 512.2063 559.8386 597.1674 633.0642 646.3132 683.5219 715.6704 721.3861 724.4892 782.0551 794.6041 842.7199 858.9866 862.7717 874.1633 941.4363 943.2914 961.0007 1003.2874 1004.8725 1010.9936 1022.3123 1027.9302 1051.9415 1085.7638 1104.7766 1129.1899 1146.2532 1169.2439 1184.9249 1194.3930 1228.8372 1245.9909 1250.2171 1268.6799 1290.5549 1323.0900 1337.5459 1346.4915 1369.9526 1392.0556 1403.8590 1413.9233 1420.0176 1443.4898 1484.2059 1488.8186 1493.0674 1521.9451 1550.0385 1624.4458 1656.8622 1911.0373 2968.1397 2981.2041 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