Gaussian 16 GINC-EXP-1-26 YUMCAO Title Card Required ES64L-G16RevC.01 1-Dec-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 22 22 36 36 174 (6D, 7F) 6-31G(d) 60 60 C1[X(C10H12)] C1[X(C10H12)] RB3LYP 6-31G(d) FOpt #opt=gdiis freq b3lyp/6-31g(d) em=gd3bj 120.107 0 1 AuxInfo=1/0/N:4,5,3,6,2;8,16,12,17,20/E:2*(1,2)(3,4)/CRV:2*1.3,2.3,3.3,4.3/rA:22nHCC3C3C3C3HC3HHHC3HHHC3C3HHCHH/rB:s1;s2;s3;s4;s2s5;s2;;s3;s4;s5;s8;s6;s12;s8;s8;s16;s16;s17;s12s17;s20;s20;/rC:1.6235,-1.2749,-1.3787;1.9326,-.8061,-.4402;1.9734,.7,-.4721;1.3754,1.1811,.6415;.8064,.0796,1.405;1.036,-1.0826,.7413;2.9424,-1.1932,-.218;-.8068,.0776,-1.4054;2.4833,1.2762,-1.2351;1.2886,2.2257,.921;.2697,.1939,2.339;-1.0368,-1.0835,-.7399;.7851,-2.0796,1.0818;-.7865,-2.0811,-1.079;-.2703,.1903,-2.3397;-1.3748,1.1805,-.6432;-1.9726,.7013,.4713;-1.2875,2.2246,-.9242;-2.4819,1.2789,1.2338;-1.9328,-.8048,.4414;-1.6238,-1.2726,1.3806;-2.9429,-1.1915,.22; g16 Output=ts1_2_irc_reactant.log nprocshared=8 mem=16GB # opt=gdiis freq b3lyp/6-31g(d) em=gd3bj 1/18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=11,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Add virtual bond connecting atoms C12 and C6 Dist= 4.81D+00. Add virtual bond connecting atoms H14 and H1 Dist= 4.84D+00. Add virtual bond connecting atoms H14 and H13 Dist= 5.05D+00. Add virtual bond connecting atoms H15 and H1 Dist= 4.88D+00. Add virtual bond connecting atoms H21 and H11 Dist= 4.87D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 2 3 3 4 4 5 5 6 6 8 8 8 11 12 12 13 16 16 17 17 20 20 2 14 15 3 6 7 4 9 5 10 6 11 12 13 12 15 16 21 14 20 14 17 18 19 20 21 22 1.0937 2.5588 2.58 1.507 1.5087 1.104 1.3525 1.0837 1.456 1.0847 1.3579 1.0833 2.5477 1.083 1.3579 1.0833 1.456 2.5797 1.083 1.5087 2.6719 1.3525 1.0847 1.0837 1.507 1.0937 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 14 1 1 1 3 3 6 2 2 4 3 3 5 4 4 6 2 2 2 5 5 12 12 12 15 5 6 6 6 8 8 14 6 1 1 12 1 8 8 17 16 16 19 12 12 12 17 17 21 11 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 8 8 8 11 12 12 12 12 12 12 13 14 14 14 15 16 16 16 17 17 17 20 20 20 20 20 20 21 14 15 15 3 6 7 6 7 7 4 9 9 5 10 10 6 11 11 5 12 13 12 13 13 15 16 16 21 8 14 20 14 20 20 14 12 13 13 8 17 18 18 19 20 20 17 21 22 21 22 22 20 107.4994 106.4786 62.0478 114.6978 115.1856 106.3117 102.4642 109.2631 108.7669 109.0339 123.9944 126.7725 109.5948 126.1603 124.2055 108.9742 124.4614 126.5501 109.0508 91.6184 123.544 98.4474 126.5182 89.6521 126.5492 108.9745 124.4618 89.0433 98.4418 89.674 91.5968 126.5181 109.0501 123.5451 83.2567 87.9441 62.6506 83.2356 89.0372 109.5946 124.2058 126.1602 126.7724 109.0332 123.9946 102.4635 115.1877 108.7648 114.7015 109.2598 106.3116 106.4539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 14 14 14 15 15 15 2 2 15 15 2 14 1 1 6 6 7 7 1 1 1 3 3 3 7 7 7 2 2 9 9 3 3 10 10 4 4 4 11 11 11 4 6 2 2 2 5 5 5 13 13 13 2 5 12 15 15 15 16 16 16 12 16 12 12 15 15 5 6 6 8 8 20 20 6 6 6 8 8 8 14 14 14 6 6 8 8 18 18 16 16 16 19 19 19 12 17 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 16 16 16 16 17 17 17 17 17 17 20 20 20 2 2 2 2 2 2 14 14 14 14 15 15 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 12 12 12 12 12 12 12 12 12 13 13 13 12 12 12 12 12 12 15 15 16 16 16 16 21 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 14 14 17 17 17 17 20 20 20 20 20 20 21 21 21 3 6 7 3 6 7 12 13 12 13 8 8 4 9 4 9 4 9 5 12 13 5 12 13 5 12 13 5 10 5 10 6 11 6 11 2 12 13 2 12 13 21 21 8 14 20 8 14 20 8 14 20 14 14 14 6 14 20 6 14 20 1 1 17 18 17 18 20 1 13 1 13 1 13 17 21 22 17 21 22 17 21 22 1 12 19 20 19 20 12 21 22 12 21 22 11 11 11 -104.52 14.0865 134.6201 -39.3084 79.2981 -160.1683 51.9534 -31.4932 -47.7994 -131.2461 -54.935 46.4863 134.116 -50.7123 8.5696 -176.2588 -106.6617 68.5099 -134.5042 -34.9935 55.6622 -9.2771 90.2336 -179.1107 106.3141 -154.1751 -63.5195 -5.0243 177.19 179.9737 2.188 -1.1308 -179.833 176.7076 -1.9947 6.7823 -87.892 176.2347 -174.5496 90.7761 -5.0972 130.1492 -48.3231 -49.2622 77.6622 -158.7882 60.2687 -172.807 -49.2574 -172.8102 -45.8859 77.6637 -74.671 117.3106 17.0401 90.797 -5.0997 -174.554 -87.8612 176.2421 6.7878 -48.3523 130.1087 -1.1288 176.7049 -179.8214 -1.9877 -54.9641 -45.6576 17.0407 54.6224 117.3207 -137.3574 -74.659 90.2099 -35.0225 -154.2039 -9.2871 -134.5195 106.2991 -179.1224 55.6452 -63.5362 47.2242 -43.9606 179.9738 -5.0329 2.1929 177.1862 8.5807 134.1315 -106.6464 -176.256 -50.7053 68.5168 79.3401 -39.2699 -160.1277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174 A 174 A 328 174 511.1178254301 22 1.00e+00 60 F Berny optimization. local minimum Step number 29 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00069 0.00149 0.00335 0.00515 0.00715 0.00796 0.01355 0.01473 0.01545 0.01865 0.01993 0.02035 0.02174 0.02271 0.03027 0.03371 0.03549 0.03844 0.04059 0.04746 0.05345 0.05664 0.05962 0.06425 0.06508 0.07091 0.07811 0.10067 0.12361 0.13601 0.14574 0.15940 0.15996 0.16001 0.16027 0.20136 0.21273 0.26149 0.28330 0.28768 0.29796 0.30138 0.30522 0.31964 0.32595 0.33203 0.33236 0.33563 0.34579 0.35432 0.35442 0.35491 0.35559 0.35613 0.35872 0.45010 0.46008 0.51909 0.52435 1 2 0.00032293 0.00000007 0.00002814 0.00002814 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.07636 5.50878 5.69834 2.84621 2.84675 2.08027 2.54858 2.04800 2.77389 2.04992 2.54899 2.04925 6.44790 2.04792 2.54905 2.04926 2.77385 5.71687 2.04797 2.84675 6.91004 2.54856 2.04990 2.04799 2.84622 2.07644 2.08024 2.23581 1.98924 0.92434 1.95076 1.94856 1.85755 1.79981 1.95455 1.95514 1.90430 2.16291 2.21598 1.90870 2.20611 2.16834 1.90676 2.16856 2.20782 1.90518 1.49882 2.16165 1.58919 2.21633 1.62111 2.20775 1.90681 2.16858 1.49467 1.58465 1.62564 1.49843 2.21634 1.90512 2.16170 1.40306 1.53305 0.81567 1.39876 1.49583 1.90867 2.16832 2.20616 2.21602 1.90432 2.16285 1.79983 1.94842 1.95531 1.95061 1.95474 1.85746 1.98591 -1.60923 0.39663 2.53499 -0.54942 1.45645 -2.68838 0.75302 -0.61670 -0.87295 -2.24268 -1.22978 0.87673 2.10107 -1.04219 0.00562 -3.13764 -2.09958 1.04035 -2.10372 -0.53845 1.04469 -0.00677 1.55851 -3.14154 2.09803 -2.61989 -1.03674 -0.00265 -3.13613 3.14067 0.00719 -0.00184 -3.13374 3.13186 -0.00004 0.00550 -1.49548 3.14000 3.13713 1.63614 -0.01156 2.13767 -0.99254 -0.98666 1.23184 -2.89167 0.91807 3.13657 -0.98693 3.13665 -0.92804 1.23164 -1.27522 1.87444 0.24262 1.63777 -0.01218 3.13677 -1.49378 3.13945 0.00521 -0.99661 2.13351 -0.00174 3.13175 -3.13357 -0.00008 -1.23001 -0.56702 0.24286 1.06253 1.87241 -2.08743 -1.27755 1.55391 -0.54281 -2.62416 -0.00641 -2.10313 2.09870 -3.14093 1.04553 -1.03581 0.80818 -0.87379 3.14048 -0.00252 0.00721 -3.13579 0.00533 2.10054 -2.10018 -3.13762 -1.04241 1.04006 1.45841 -0.54729 -2.68634 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 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0.00532 2.10033 -2.10033 -3.13753 -1.04253 1.04001 1.45818 -0.54739 -2.68652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001767 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.475407e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 2 3 3 4 4 5 5 6 6 8 8 8 11 12 12 13 16 16 17 17 20 20 2 14 15 3 6 7 4 9 5 10 6 11 12 13 12 15 16 21 14 20 14 17 18 19 20 21 22 1.0988 2.9151 3.0154 1.5062 1.5064 1.1008 1.3487 1.0838 1.4679 1.0848 1.3489 1.0844 3.4121 1.0837 1.3489 1.0844 1.4679 3.0252 1.0837 1.5064 3.6566 1.3486 1.0848 1.0838 1.5062 1.0988 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 14 1 1 1 3 3 6 2 2 4 3 3 5 4 4 6 2 2 2 5 5 12 12 12 15 5 6 6 6 8 8 14 6 1 1 12 1 8 8 17 16 16 19 12 12 12 17 17 21 11 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 8 8 8 11 12 12 12 12 12 12 13 14 14 14 15 16 16 16 17 17 17 20 20 20 20 20 20 21 14 15 15 3 6 7 6 7 7 4 9 9 5 10 10 6 11 11 5 12 13 12 13 13 15 16 16 21 8 14 20 14 20 20 14 12 13 13 8 17 18 18 19 20 20 17 21 22 21 22 22 20 128.1023 113.9753 52.9606 111.7701 111.6443 106.4295 103.1216 111.9876 112.0212 109.1084 123.9254 126.9661 109.3604 126.4009 124.2369 109.2493 124.2496 126.4985 109.1588 85.8761 123.8534 91.0541 126.9864 92.8825 126.4947 109.2521 124.2506 85.638 90.7938 93.1425 85.8536 126.9868 109.1555 123.8562 80.3893 87.8374 46.7343 80.1429 85.7048 109.359 124.2357 126.4035 126.9683 109.1096 123.922 103.1224 111.636 112.0312 111.7618 111.9984 106.4248 113.7841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 14 14 14 15 15 15 2 2 15 15 2 14 1 1 6 6 7 7 1 1 1 3 3 3 7 7 7 2 2 9 9 3 3 10 10 4 4 4 11 11 11 4 6 2 2 2 5 5 5 13 13 13 2 5 12 15 15 15 16 16 16 12 16 12 12 15 15 5 6 6 8 8 20 20 6 6 6 8 8 8 14 14 14 6 6 8 8 18 18 16 16 16 19 19 19 12 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 16 16 16 16 17 17 17 17 17 17 20 20 2 2 2 2 2 2 14 14 14 14 15 15 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 12 12 12 12 12 12 12 12 12 13 13 13 12 12 12 12 12 12 15 15 16 16 16 16 21 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 14 14 17 17 17 17 20 20 20 20 20 20 21 21 3 6 7 3 6 7 12 13 12 13 8 8 4 9 4 9 4 9 5 12 13 5 12 13 5 12 13 5 10 5 10 6 11 6 11 2 12 13 2 12 13 21 21 8 14 20 8 14 20 8 14 20 14 14 14 6 14 20 6 14 20 1 1 17 18 17 18 20 1 13 1 13 1 13 17 21 22 17 21 22 17 21 22 1 12 19 20 19 20 12 21 22 12 21 22 11 11 -92.2023 22.7254 145.2444 -31.4793 83.4484 -154.0326 43.1451 -35.3343 -50.0166 -128.4961 -70.4611 50.233 120.3823 -59.7133 0.3219 -179.7737 -120.2968 59.6075 -120.5343 -30.8509 59.8566 -0.3876 89.2958 -179.9967 120.2082 -150.1084 -59.4009 -0.1519 -179.6872 179.9474 0.4121 -0.1053 -179.5499 179.4423 -0.0023 0.3154 -85.6849 179.909 179.7443 93.744 -0.6621 122.4794 -56.8683 -56.5317 70.5789 -165.6804 52.6017 179.7123 -56.547 179.7167 -53.1727 70.568 -73.0648 107.3975 13.9012 93.8373 -0.6978 179.7236 -85.5875 179.8774 0.2987 -57.1018 122.2413 -0.0995 179.4363 -179.5401 -0.0043 -70.4742 -32.4879 13.9147 60.8785 107.2811 -119.6008 -73.1982 89.0323 -31.1009 -150.3535 -0.3673 -120.5006 120.2469 -179.962 59.9047 -59.3478 46.3053 -50.0645 179.9365 -0.1442 0.4133 -179.6674 0.3053 120.3521 -120.3314 -179.7724 -59.7256 59.5909 83.5609 -31.3575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.121773 -0.325461 0.151890 0.160537 -0.00000 -10.18241 -10.18237 -10.17485 -10.17484 -10.17446 -10.17443 -10.17364 -10.17360 -10.17346 -10.17345 -0.84498 -0.84045 -0.69493 -0.69463 -0.69073 -0.69047 -0.54270 -0.54070 -0.52208 -0.51837 -0.50553 -0.50164 -0.43141 -0.41966 -0.38906 -0.38825 -0.36379 -0.36370 -0.34936 -0.34869 -0.34798 -0.34739 -0.29863 -0.27698 -0.20879 -0.20476 -0.00459 -0.00429 0.08017 0.09893 0.10905 0.12907 0.13625 0.14650 0.16479 0.16609 0.16726 0.17907 0.17931 0.18930 0.19507 0.20396 0.21583 0.21951 0.24033 0.25058 0.33901 0.33919 0.36409 0.36459 0.44810 0.45010 0.45930 0.52943 0.53747 0.54894 0.56511 0.57378 0.58913 0.59033 0.59292 0.59934 0.61706 0.62790 0.63275 0.65552 0.66208 0.66638 0.70252 0.70927 0.72934 0.75184 0.75787 0.78193 0.81522 0.82554 0.82773 0.85320 0.85881 0.86181 0.86259 0.86933 0.87126 0.88035 0.89588 0.89954 0.93194 0.93356 0.94211 0.96688 0.99632 1.00092 1.06451 1.09711 1.11456 1.18548 1.18640 1.25741 1.27322 1.31727 1.39146 1.40232 1.40331 1.40478 1.45201 1.45604 1.46695 1.49530 1.51243 1.52295 1.54978 1.55125 1.69830 1.71075 1.84013 1.86759 1.87543 1.88537 1.93484 1.97506 1.99660 1.99957 2.04338 2.04992 2.05521 2.06713 2.10870 2.11178 2.15907 2.19271 2.26026 2.27683 2.28841 2.30824 2.31839 2.33685 2.40586 2.41083 2.49837 2.50630 2.50785 2.51557 2.60345 2.61402 2.64139 2.66942 2.71070 2.71845 2.81119 2.81178 2.94814 2.95205 3.00255 3.00664 4.05518 4.13182 4.15603 4.22213 4.23362 4.28426 4.45940 4.51276 4.51792 4.53523 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 H C C C C C H C H H H C H H H C C H H C H H 0.165826 -0.340569 -0.136219 -0.105787 -0.102308 -0.130751 0.160273 -0.102338 0.124190 0.121161 0.121282 -0.130886 0.122822 0.122853 0.121317 -0.105604 -0.136160 0.121183 0.124186 -0.340565 0.165801 0.160293 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0022 -0.4560 -0.0036 0.4560 -62.5650 -55.5915 -57.1543 0.0071 -3.9900 0.0007 -4.1281 2.8455 1.2826 0.0071 -3.9900 0.0007 0.0677 1.2009 0.0282 -0.0280 -6.3064 -0.0500 -0.0047 1.3551 -0.0194 0.0341 -1255.5694 -388.8649 -361.9424 0.1537 -41.8162 -0.0809 0.0036 -12.9900 0.0019 -264.9637 -269.2665 -125.0057 0.0083 -1.1206 0.0359 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -388.2395889 4.89E-9 5.576E-6 -2.1487653,2.1155073,0.033258,0.0090891,-3.4139646,0.0053833 C01 [X(C10H12)] -0.0006093 -0.1793969 -0.0000302 -0.000005173 -0.000007447 -0.000002270 0.000012601 -0.000004299 0.000009419 -0.000000763 0.000001858 0.000005115 0.000004368 -0.000000175 0.000005642 -0.000011223 0.000008336 0.000003347 0.000003425 -0.000009042 -0.000009448 -0.000001600 -0.000002385 -0.000004394 0.000000013 -0.000008585 -0.000007652 0.000001316 -0.000001787 0.000001763 -0.000001492 0.000000304 0.000000832 -0.000001578 0.000000259 -0.000000601 0.000006098 0.000016192 -0.000005461 0.000003454 -0.000004298 0.000007068 0.000010800 0.000009236 0.000009816 -0.000011880 0.000006530 -0.000004079 -0.000006237 -0.000001511 -0.000005166 -0.000005475 -0.000003826 -0.000003093 0.000000799 -0.000000136 -0.000001541 -0.000000238 0.000000917 -0.000002139 0.000000268 0.000000904 0.000000272 0.000002132 0.000000501 0.000002709 0.000000385 -0.000001547 -0.000000138 120.107 AuxInfo=1/0/N:4,5,3,6,2;8,16,12,17,20/E:2*(1,2)(3,4)/CRV:2*1.3,2.3,3.3,4.3/rA:22nHCC3C3C3C3HC3HHHC3HHHC3C3HHCHH/rB:s1;s2;s3;s4;s2s5;s2;;s3;s4;s5;s8;s6;s12;s8;s8;s16;s16;s17;s12s17;s20;s20;/rC:1.665,-1.3372,-1.1376;2.1651,-.8591,-.284;2.2197,.6384,-.4356;1.576,1.2109,.6021;1.0585,.1639,1.4913;1.3862,-1.0455,.9919;3.1701,-1.3041,-.2228;-1.0574,.1605,-1.4907;2.7083,1.1455,-1.2593;1.4425,2.2744,.7692;.495,.3565,2.3975;-1.3895,-1.0482,-.9925;1.1491,-2.0131,1.4186;-1.1558,-2.0163,-1.4201;-.4927,.3518,-2.3965;-1.5717,1.2086,-.601;-2.2177,.6375,.4359;-1.4344,2.2717,-.7672;-2.7049,1.1456,1.2599;-2.1679,-.8601,.2834;-1.6693,-1.3402,1.1368;-3.1743,-1.302,.2221; Gaussian 16 GINC-EXP-1-26 YUMCAO Title Card Required ES64L-G16RevC.01 60 C1[X(C10H12)] RB3LYP 6-31G(d) Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:4,5,3,6,2;8,16,12,17,20/E:2*(1,2)(3,4)/CRV:2*1.3,2.3,3.3,4.3/rA:22nHCC3C3C3C3HC3HHHC3HHHC3C3HHCHH/rB:s1;s2;s3;s4;s2s5;s2;;s3;s4;s5;s8;s6;s12;s8;s8;s16;s16;s17;s12s17;s20;s20;/rC:1.665,-1.3372,-1.1376;2.1651,-.8591,-.284;2.2197,.6384,-.4356;1.576,1.2109,.6021;1.0585,.1639,1.4913;1.3862,-1.0455,.9919;3.1701,-1.3041,-.2228;-1.0574,.1605,-1.4907;2.7083,1.1455,-1.2593;1.4425,2.2744,.7692;.495,.3565,2.3975;-1.3895,-1.0482,-.9925;1.1491,-2.0131,1.4186;-1.1558,-2.0163,-1.4201;-.4927,.3518,-2.3965;-1.5717,1.2086,-.601;-2.2177,.6375,.4359;-1.4344,2.2717,-.7672;-2.7049,1.1456,1.2599;-2.1679,-.8601,.2834;-1.6693,-1.3402,1.1368;-3.1743,-1.302,.2221; 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 8 8 8 11 12 12 13 16 16 17 17 20 20 2 14 15 3 6 7 4 9 5 10 6 11 12 13 12 15 16 21 14 20 14 17 18 19 20 21 22 1.0988 2.9151 3.0154 1.5062 1.5064 1.1008 1.3487 1.0838 1.4679 1.0848 1.3489 1.0844 3.4121 1.0837 1.3489 1.0844 1.4679 3.0252 1.0837 1.5064 3.6566 1.3486 1.0848 1.0838 1.5062 1.0988 1.1008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 14 1 1 1 3 3 6 2 2 4 3 3 5 4 4 6 2 2 2 5 5 12 12 12 15 5 6 6 6 8 8 14 6 1 1 12 1 8 8 17 16 16 19 12 12 12 17 17 21 11 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 8 8 8 11 12 12 12 12 12 12 13 14 14 14 15 16 16 16 17 17 17 20 20 20 20 20 20 21 14 15 15 3 6 7 6 7 7 4 9 9 5 10 10 6 11 11 5 12 13 12 13 13 15 16 16 21 8 14 20 14 20 20 14 12 13 13 8 17 18 18 19 20 20 17 21 22 21 22 22 20 128.1023 113.9753 52.9606 111.7701 111.6443 106.4295 103.1216 111.9876 112.0212 109.1084 123.9254 126.9661 109.3604 126.4009 124.2369 109.2493 124.2496 126.4985 109.1588 85.8761 123.8534 91.0541 126.9864 92.8825 126.4947 109.2521 124.2506 85.638 90.7938 93.1425 85.8536 126.9868 109.1555 123.8562 80.3893 87.8374 46.7343 80.1429 85.7048 109.359 124.2357 126.4035 126.9683 109.1096 123.922 103.1224 111.636 112.0312 111.7618 111.9984 106.4248 113.7841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 14 14 14 15 15 15 2 2 15 15 2 14 1 1 6 6 7 7 1 1 1 3 3 3 7 7 7 2 2 9 9 3 3 10 10 4 4 4 11 11 11 4 6 2 2 2 5 5 5 13 13 13 2 5 12 15 15 15 16 16 16 12 16 12 12 15 15 5 6 6 8 8 20 20 6 6 6 8 8 8 14 14 14 6 6 8 8 18 18 16 16 16 19 19 19 12 17 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 16 16 16 16 17 17 17 17 17 17 20 20 20 2 2 2 2 2 2 14 14 14 14 15 15 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 12 12 12 12 12 12 12 12 12 13 13 13 12 12 12 12 12 12 15 15 16 16 16 16 21 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 14 14 17 17 17 17 20 20 20 20 20 20 21 21 21 3 6 7 3 6 7 12 13 12 13 8 8 4 9 4 9 4 9 5 12 13 5 12 13 5 12 13 5 10 5 10 6 11 6 11 2 12 13 2 12 13 21 21 8 14 20 8 14 20 8 14 20 14 14 14 6 14 20 6 14 20 1 1 17 18 17 18 20 1 13 1 13 1 13 17 21 22 17 21 22 17 21 22 1 12 19 20 19 20 12 21 22 12 21 22 11 11 11 -92.2023 22.7254 145.2444 -31.4793 83.4484 -154.0326 43.1451 -35.3343 -50.0166 -128.4961 -70.4611 50.233 120.3823 -59.7133 0.3219 -179.7737 -120.2968 59.6075 -120.5343 -30.8509 59.8566 -0.3876 89.2958 -179.9967 120.2082 -150.1084 -59.4009 -0.1519 -179.6872 179.9474 0.4121 -0.1053 -179.5499 179.4423 -0.0023 0.3154 -85.6849 179.909 179.7443 93.744 -0.6621 122.4794 -56.8683 -56.5317 70.5789 -165.6804 52.6017 179.7123 -56.547 179.7167 -53.1727 70.568 -73.0648 107.3975 13.9012 93.8373 -0.6978 179.7236 -85.5875 179.8774 0.2987 -57.1018 122.2413 -0.0995 179.4363 -179.5401 -0.0043 -70.4742 -32.4879 13.9147 60.8785 107.2811 -119.6008 -73.1982 89.0323 -31.1009 -150.3535 -0.3673 -120.5006 120.2469 -179.962 59.9047 -59.3478 46.3053 -50.0645 179.9365 -0.1442 0.4133 -179.6674 0.3053 120.3521 -120.3314 -179.7724 -59.7256 59.5909 83.5609 -31.3575 -153.916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00063 0.00080 0.00139 0.00238 0.00452 0.00510 0.00537 0.00588 0.00684 0.01015 0.01122 0.01218 0.01273 0.01795 0.01809 0.02113 0.02699 0.03163 0.03216 0.03432 0.03701 0.03807 0.04150 0.04435 0.04906 0.05063 0.05464 0.06376 0.08125 0.10058 0.10118 0.10907 0.10917 0.13021 0.14165 0.18339 0.20058 0.22658 0.24129 0.26426 0.27543 0.28253 0.29751 0.30503 0.31910 0.32544 0.32957 0.33002 0.33212 0.33473 0.35345 0.36687 0.36727 0.36922 0.36944 0.44568 0.45904 0.54346 0.55037 Angle between quadratic step and forces= 61.49 degrees. 1 2 3 0.00208355 0.00000212 0.00000000 0.00000216 0.00000104 0.00000104 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.07636 5.50878 5.69834 2.84621 2.84675 2.08027 2.54858 2.04800 2.77389 2.04992 2.54899 2.04925 6.44790 2.04792 2.54905 2.04926 2.77385 5.71687 2.04797 2.84675 6.91004 2.54856 2.04990 2.04799 2.84622 2.07644 2.08024 2.23581 1.98924 0.92434 1.95076 1.94856 1.85755 1.79981 1.95455 1.95514 1.90430 2.16291 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6.359975 3.090926 6.541442 5.865623 4.576749 2.173765 4.541929 2.698336 4.096711 3.090146 2.173109 4.096034 2.699691 1.100817 1.761593 0.000000 C10H12 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 0 120.107 AuxInfo=1/0/N:4,5,3,6,2;8,16,12,17,20/E:2*(1,2)(3,4)/CRV:2*1.3,2.3,3.3,4.3/rA:22nHCC3C3C3C3HC3HHHC3HHHC3C3HHCHH/rB:s1;s2;s3;s4;s2s5;s2;;s3;s4;s5;s8;s6;s12;s8;s8;s16;s16;s17;s12s17;s20;s20;/rC:-1.4834,-1.3424,1.3535;-2.101,-.8594,.5837;-2.1356,.6368,.753;-1.6475,1.2186,-.3616;-1.2608,.1795,-1.3235;-1.512,-1.0344,-.7917;-3.1038,-1.3064,.6632;1.2593,.1595,1.3258;-2.5024,1.1367,1.6419;-1.5408,2.2837,-.5379;-.8326,.3801,-2.2994;1.5185,-1.0447,.7761;-1.3368,-1.9982,-1.2553;1.3498,-2.0164,1.2252;.8294,.3427,2.3044;1.6397,1.2155,.3798;2.1319,.6536,-.7431;1.526,2.277,.5721;2.4957,1.169,-1.6243;2.1066,-.8452,-.5964;1.4919,-1.3202,-1.3735;3.1121,-1.285,-.6828; 2.2531904 0.9604111 0.9392107 1 -388.239588916 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 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=123919682. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.20D-15 1.45D-09 XBig12= 1.15D+02 4.12D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.20D-15 1.45D-09 XBig12= 2.09D+01 9.44D-01. 66 vectors produced by pass 2 Test12= 7.20D-15 1.45D-09 XBig12= 1.49D-01 5.23D-02. 66 vectors produced by pass 3 Test12= 7.20D-15 1.45D-09 XBig12= 2.43D-04 2.38D-03. 66 vectors produced by pass 4 Test12= 7.20D-15 1.45D-09 XBig12= 1.95D-07 5.72D-05. 37 vectors produced by pass 5 Test12= 7.20D-15 1.45D-09 XBig12= 1.08D-10 1.58D-06. 3 vectors produced by pass 6 Test12= 7.20D-15 1.45D-09 XBig12= 5.90D-14 3.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 370 with 69 vectors. Isotropic polarizability for W= 0.000000 90.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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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 H C C C C C H C H H H C H H H C C H H C H H 0.165826 -0.340569 -0.136219 -0.105787 -0.102308 -0.130751 0.160273 -0.102338 0.124190 0.121161 0.121282 -0.130886 0.122822 0.122853 0.121317 -0.105604 -0.136159 0.121183 0.124186 -0.340565 0.165801 0.160293 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 8 12 16 17 20 C C C C C C C C C C -0.014470 -0.012029 0.015374 0.018975 -0.007930 0.018979 -0.008033 0.015578 -0.011973 -0.014472 0.00000 74.662 0.018 103.008 -19.836 -0.004 94.547 102.739 0.022 177.722 -37.252 -0.011 162.664 -4.7671 -3.8838 -0.0002 0.0002 0.0006 4.5667 32.4356 63.6457 76.4112 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4286 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