Gaussian 16 GINC-COMP-4-27 MICNIC Title Card Required ES64L-G16RevC.01 29-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 24 24 44 44 444 (5D, 7F) 6-311++G(2d,2p) 66 C1[X(C10H12O2)] RPBE1PBE 6-311++G(2d,2p) Freq # freq=(raman,internal) 6-311++g(2d,2p) geom=connectivity pbe1pbe 152.1058 0 1 AuxInfo=1/0/N:22,7,20,17,6,5,2,1,4,3,9,8/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24C3C3C3C3C3C3COOHHHHHHHCHHC3HC3HH/rB:s1;s2;s3;s4;s1s5;;s3s7;s4;s2;s5;s6;s7;s7;s7;s9;s1;s17;s17;s17;s20;s20;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g16 /share/apps/G16revC.01/AVX2/g16/l1.exe "/scratch/27137.1.all.q/Gau-23071.inp" -scrdir="/scratch/27137.1.all.q/" nprocshared=20 mem=80GB chk=eugenol_freq.chk # freq=(raman,internal) 6-311++g(2d,2p) geom=connectivity pbe1pbe 1/10=4,18=20,30=1,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1212,11=2,25=1,30=1,71=2,74=-13,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 10/13=10,15=4/2 11/6=3,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=21,10=1,25=1/1,2,3,16 1/10=4,18=20,30=1/3 99//99 Title Card Required 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 9 17 17 17 20 20 22 22 2 6 17 3 10 4 8 5 9 6 11 12 8 13 14 15 16 18 19 20 21 22 23 24 1.3978 1.3859 1.5107 1.3822 1.0823 1.4017 1.3635 1.3795 1.3547 1.3915 1.0824 1.0837 1.4101 1.0933 1.0934 1.0873 0.9628 1.0948 1.0943 1.4967 1.0873 1.3268 1.0851 1.0829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 8 8 8 13 13 14 3 4 1 1 1 18 18 19 17 17 21 20 20 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 9 17 17 17 17 17 17 20 20 20 22 22 22 6 17 17 3 10 10 4 8 8 5 9 9 6 11 11 5 12 12 13 14 15 14 15 15 7 16 18 19 20 19 20 20 21 22 22 23 24 24 118.6512 119.9904 121.3545 120.4916 119.0897 120.4169 120.3265 125.7167 113.9566 119.326 120.1943 120.4793 120.0958 118.7003 121.2037 121.1077 119.6364 119.2558 111.1744 111.149 106.3086 109.3534 109.4101 109.382 117.6019 107.4662 110.1601 108.2171 113.4106 106.5228 109.0712 109.2232 115.8251 124.9042 119.2686 121.3204 121.5803 117.0973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 10 10 2 2 8 8 2 4 3 3 9 9 3 5 4 4 11 11 13 14 15 1 1 18 18 19 19 17 17 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 17 17 17 17 17 17 20 20 20 20 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 8 8 5 5 5 5 9 9 6 6 6 6 8 8 8 20 20 20 20 20 20 22 22 22 22 3 10 3 10 5 12 5 12 18 19 20 18 19 20 4 8 4 8 5 9 5 9 7 7 6 11 6 11 16 16 1 12 1 12 3 3 3 21 22 21 22 21 22 23 24 23 24 -0.4064 179.1084 178.8921 -1.5931 0.3622 -179.7777 -178.9263 0.9337 -69.9478 173.9627 52.6165 109.3313 -6.7582 -128.1044 0.1922 180.0 -179.3161 0.4916 0.0747 179.8411 -179.7545 0.0119 -0.0677 179.7507 -0.1207 179.7624 -179.8864 -0.0033 0.0141 179.7777 -0.101 -179.9616 -179.9812 0.1583 -60.893 61.1735 -179.8836 57.829 -121.6416 -179.006 1.5234 -62.9512 117.5782 -0.2737 -179.7406 -179.7275 0.8057 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 468 A 444 A 648 468 674.3600929094 24 1.00e+00 60 F 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. 0.00095 0.00314 0.00337 0.00970 0.01305 0.01563 0.01730 0.01914 0.01941 0.01991 0.02285 0.02502 0.02628 0.02771 0.03195 0.03228 0.03965 0.04737 0.04929 0.08301 0.08558 0.08606 0.10354 0.10677 0.10904 0.11385 0.11488 0.12050 0.13127 0.13172 0.16545 0.16984 0.18215 0.18282 0.18468 0.18681 0.18999 0.19377 0.19491 0.22600 0.23025 0.29247 0.30017 0.32061 0.33084 0.33342 0.33511 0.33843 0.34513 0.35059 0.35305 0.35820 0.35869 0.36323 0.36429 0.36561 0.38499 0.40469 0.41906 0.45737 0.47922 0.48863 0.50305 0.53501 0.54205 0.63706 Angle between quadratic step and forces= 79.42 degrees. 1 2 0.00052126 0.00000013 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.64152 2.61898 2.85472 2.61201 2.04521 2.64883 2.57662 2.60685 2.55995 2.62951 2.04544 2.04783 2.66473 2.06609 2.06630 2.05477 1.81939 2.06880 2.06790 2.82844 2.05471 2.50726 2.05052 2.04638 2.07085 2.09423 2.11804 2.10297 2.07851 2.10167 2.10009 2.19417 1.98892 2.08263 2.09779 2.10276 2.09607 2.07171 2.11540 2.11373 2.08805 2.08141 1.94036 1.93992 1.85544 1.90858 1.90957 1.90908 2.05254 1.87564 1.92266 1.88875 1.97939 1.85917 1.90365 1.90630 2.02153 2.17999 2.08163 2.11744 2.12198 2.04373 -0.00709 3.12603 3.12226 -0.02780 0.00632 -3.13771 -3.12285 0.01630 -1.22082 3.03622 0.91833 1.90819 -0.11795 -2.23584 0.00336 3.14159 -3.12966 0.00858 0.00130 3.13882 -3.13731 0.00021 -0.00118 3.13724 -0.00211 3.13745 -3.13961 -0.00006 0.00025 3.13771 -0.00176 -3.14092 -3.14126 0.00276 -1.06278 1.06768 -3.13956 1.00931 -2.12305 -3.12424 0.02659 -1.09871 2.05213 -0.00478 -3.13706 -3.13684 0.01406 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00005 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00006 -0.00003 -0.00002 -0.00003 -0.00004 -0.00001 -0.00006 -0.00002 0.00004 -0.00001 0.00002 0.00003 0.00002 -0.00000 -0.00002 0.00001 0.00003 -0.00004 -0.00002 -0.00007 -0.00020 -0.00026 0.00001 0.00006 0.00020 0.00025 -0.00063 -0.00057 -0.00062 -0.00082 -0.00076 -0.00081 0.00001 0.00002 0.00006 0.00007 0.00001 -0.00002 -0.00000 -0.00002 0.00007 0.00008 -0.00001 -0.00005 0.00001 -0.00003 0.00010 0.00008 -0.00000 -0.00005 0.00004 -0.00001 0.00013 0.00011 0.00012 0.00015 0.00015 0.00011 0.00011 0.00013 0.00013 -0.00003 -0.00001 -0.00003 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00005 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00006 -0.00003 -0.00002 -0.00003 -0.00004 -0.00001 -0.00006 -0.00002 0.00004 -0.00001 0.00002 0.00003 0.00002 -0.00000 -0.00002 0.00001 0.00003 -0.00004 -0.00002 -0.00007 -0.00020 -0.00026 0.00001 0.00006 0.00020 0.00025 -0.00063 -0.00057 -0.00062 -0.00082 -0.00076 -0.00081 0.00001 0.00002 0.00006 0.00007 0.00001 -0.00002 -0.00000 -0.00002 0.00007 0.00008 -0.00001 -0.00005 0.00001 -0.00003 0.00010 0.00008 -0.00000 -0.00005 0.00004 -0.00001 0.00013 0.00011 0.00012 0.00015 0.00015 0.00011 0.00011 0.00013 0.00013 -0.00003 -0.00001 -0.00003 -0.00000 2.64152 2.61897 2.85474 2.61200 2.04521 2.64883 2.57664 2.60686 2.55997 2.62949 2.04544 2.04783 2.66471 2.06610 2.06630 2.05478 1.81941 2.06881 2.06790 2.82841 2.05472 2.50726 2.05052 2.04638 2.07088 2.09420 2.11804 2.10298 2.07850 2.10167 2.10007 2.19416 1.98895 2.08264 2.09779 2.10275 2.09608 2.07165 2.11546 2.11370 2.08806 2.08142 1.94035 1.93994 1.85550 1.90855 1.90955 1.90905 2.05250 1.87563 1.92259 1.88873 1.97943 1.85916 1.90367 1.90633 2.02155 2.17999 2.08161 2.11745 2.12200 2.04369 -0.00711 3.12596 3.12206 -0.02806 0.00634 -3.13765 -3.12265 0.01654 -1.22145 3.03565 0.91771 1.90737 -0.11871 -2.23665 0.00336 -3.14158 -3.12959 0.00865 0.00131 3.13880 -3.13731 0.00018 -0.00111 3.13732 -0.00212 3.13740 -3.13960 -0.00009 0.00035 3.13779 -0.00176 -3.14097 -3.14122 0.00276 -1.06266 1.06778 -3.13944 1.00946 -2.12289 -3.12413 0.02670 -1.09858 2.05226 -0.00481 -3.13707 -3.13687 0.01406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001765 0.000521 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.114147e-09 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 9 17 17 17 20 20 22 22 2 6 17 3 10 4 8 5 9 6 11 12 8 13 14 15 16 18 19 20 21 22 23 24 1.3978 1.3859 1.5107 1.3822 1.0823 1.4017 1.3635 1.3795 1.3547 1.3915 1.0824 1.0837 1.4101 1.0933 1.0934 1.0873 0.9628 1.0948 1.0943 1.4967 1.0873 1.3268 1.0851 1.0829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 8 8 8 13 13 14 3 4 1 1 1 18 18 19 17 17 21 20 20 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 9 17 17 17 17 17 17 20 20 20 22 22 22 6 17 17 3 10 10 4 8 8 5 9 9 6 11 11 5 12 12 13 14 15 14 15 15 7 16 18 19 20 19 20 20 21 22 22 23 24 24 118.6512 119.9904 121.3545 120.4916 119.0897 120.4169 120.3265 125.7167 113.9566 119.326 120.1943 120.4793 120.0958 118.7003 121.2037 121.1077 119.6364 119.2558 111.1744 111.149 106.3086 109.3534 109.4101 109.382 117.6019 107.4662 110.1601 108.2171 113.4106 106.5228 109.0712 109.2232 115.8251 124.9042 119.2686 121.3204 121.5803 117.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 10 10 2 2 8 8 2 4 3 3 9 9 3 5 4 4 11 11 13 14 15 1 1 18 18 19 19 17 17 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 17 17 17 17 17 17 20 20 20 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 8 8 5 5 5 5 9 9 6 6 6 6 8 8 8 20 20 20 20 20 20 22 22 22 3 10 3 10 5 12 5 12 18 19 20 18 19 20 4 8 4 8 5 9 5 9 7 7 6 11 6 11 16 16 1 12 1 12 3 3 3 21 22 21 22 21 22 23 24 23 -0.4064 179.1084 178.8921 -1.5931 0.3622 -179.7777 -178.9263 0.9337 -69.9478 173.9627 52.6165 109.3313 -6.7582 -128.1044 0.1922 -180.0 -179.3161 0.4916 0.0747 179.8411 -179.7545 0.0119 -0.0677 179.7507 -0.1207 179.7624 -179.8864 -0.0033 0.0141 179.7777 -0.101 -179.9616 -179.9812 0.1583 -60.893 61.1735 -179.8836 57.829 -121.6416 -179.006 1.5234 -62.9512 117.5782 -0.2737 -179.7406 -179.7275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:22,7,20,17,6,5,2,1,4,3,9,8/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24C3C3C3C3C3C3COOHHHHHHHCHHC3HC3HH/rB:s1;s2;s3;s4;s1s5;;s3s7;s4;s2;s5;s6;s7;s7;s7;s9;s1;s17;s17;s17;s20;s20;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.397835 0.000000 2.413546 1.382214 0.000000 2.799254 2.414914 1.401698 0.000000 2.418598 2.775274 2.400383 1.379488 0.000000 1.385906 2.394249 2.763824 2.400893 1.391479 0.000000 4.223450 2.826610 2.372588 3.618160 4.769766 5.005166 0.000000 3.698751 2.443366 1.363491 2.318606 3.594206 4.122720 1.410114 0.000000 4.153913 3.649899 2.389531 1.354667 2.373577 3.642123 4.047255 2.637715 0.000000 2.143897 1.082279 2.143968 3.398792 3.857497 3.372579 2.536932 2.731678 4.529945 0.000000 3.403236 3.857590 3.376646 2.123367 1.082400 2.160650 5.709953 4.441527 2.595586 4.939810 0.000000 2.140185 3.379526 3.847466 3.376679 2.141121 1.083667 6.070778 5.205658 4.511619 4.270647 2.481929 0.000000 4.143367 2.808291 2.690500 3.985476 4.997846 5.055233 1.093327 2.073052 4.565667 2.323289 5.979064 6.077356 0.000000 4.146368 2.810964 2.692133 3.988833 5.003481 5.061069 1.093439 2.072831 4.569193 2.332077 5.986092 6.083948 1.784188 0.000000 5.282210 3.890960 3.252740 4.325557 5.589629 5.979075 1.087336 2.007943 4.454224 3.615737 6.448853 7.056875 1.779836 1.779618 0.000000 4.534413 3.742557 2.366822 1.882812 3.151471 4.283692 3.439199 2.087590 0.962777 4.450199 3.524458 5.242079 4.051275 4.053874 3.669990 0.000000 1.510651 2.519333 3.793896 4.309769 3.809716 2.526174 5.180332 4.962325 5.664403 2.703729 4.685366 2.730160 4.933138 4.927189 6.267641 6.019447 0.000000 2.149539 2.891286 4.170842 4.788390 4.382281 3.173237 5.321556 5.237419 6.116717 2.880937 5.262895 3.379306 5.198442 4.846226 6.389551 6.413196 1.094763 0.000000 2.124404 3.399853 4.536672 4.771719 3.970464 2.581219 6.165391 5.801192 6.102681 3.749025 4.656542 2.327084 5.927811 5.957585 7.248948 6.594408 1.094283 1.754242 0.000000 2.513769 3.032454 4.349249 5.099099 4.807070 3.644519 5.246856 5.313134 6.414056 2.809301 5.725652 3.911918 4.705927 5.090640 6.298887 6.639028 1.496747 2.123570 2.125145 0.000000 2.836004 3.341390 4.487391 5.118393 4.800956 3.739305 5.467688 5.440356 6.371719 3.260245 5.650099 3.973860 4.805853 5.523187 6.480353 6.622909 2.200088 3.077913 2.556938 1.087308 0.000000 3.584140 3.795160 5.135306 6.090409 5.959299 4.838583 5.512753 5.891213 7.377699 3.208694 6.928391 5.148046 4.910424 5.207693 6.504534 7.479706 2.504647 2.614347 3.183917 1.326785 2.086434 0.000000 3.891066 4.049959 5.400700 6.404163 6.303881 5.179710 5.647926 6.108535 7.690040 3.383609 7.287415 5.492835 5.194071 5.138284 6.621666 7.763858 2.763681 2.414987 3.482628 2.105832 3.063575 1.085088 0.000000 4.469455 4.552712 5.816570 6.820965 6.762879 5.699561 5.937378 6.445562 8.060305 3.883181 7.729373 6.018151 5.182171 5.725716 6.853245 8.103211 3.490982 3.694802 4.094180 2.106628 2.425655 1.082898 1.849473 0.000000 C10H12O2 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 0 152.1058 AuxInfo=1/0/N:22,7,20,17,6,5,2,1,4,3,9,8/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24C3C3C3C3C3C3COOHHHHHHHCHHC3HC3HH/rB:s1;s2;s3;s4;s1s5;;s3s7;s4;s2;s5;s6;s7;s7;s7;s9;s1;s17;s17;s17;s20;s20;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4460444 0.6288301 0.4514111 14 -538.238504141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 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=4931375938. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. Will reuse 3 saved solutions. 69 vectors produced by pass 0 Test12= 2.33D-14 1.33D-09 XBig12= 1.89D-01 1.29D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.33D-14 1.33D-09 XBig12= 5.25D-02 4.77D-02. 69 vectors produced by pass 2 Test12= 2.33D-14 1.33D-09 XBig12= 5.83D-04 3.82D-03. 69 vectors produced by pass 3 Test12= 2.33D-14 1.33D-09 XBig12= 3.19D-06 2.24D-04. 69 vectors produced by pass 4 Test12= 2.33D-14 1.33D-09 XBig12= 9.56D-09 9.70D-06. 68 vectors produced by pass 5 Test12= 2.33D-14 1.33D-09 XBig12= 2.02D-11 3.86D-07. 24 vectors produced by pass 6 Test12= 2.33D-14 1.33D-09 XBig12= 3.51D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 437 with 75 vectors. Isotropic polarizability for W= 0.000000 129.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT22336S 2024-01-29T12:04:59.000 -19.25250 -19.23029 -10.28434 -10.28136 -10.27949 -10.22929 -10.22823 -10.22701 -10.22280 -10.21816 -10.21728 -10.21424 -1.12194 -1.08661 -0.88692 -0.82881 -0.78613 -0.77273 -0.73492 -0.69934 -0.63182 -0.61786 -0.58149 -0.57134 -0.54307 -0.51082 -0.50008 -0.49083 -0.46487 -0.45066 -0.44669 -0.44455 -0.42920 -0.42206 -0.39654 -0.38040 -0.36925 -0.36476 -0.36137 -0.35075 -0.33318 -0.27917 -0.25266 -0.22097 -0.00656 -0.00268 -0.00156 0.00902 0.01174 0.01980 0.02211 0.02634 0.03415 0.03748 0.04482 0.05381 0.05523 0.06038 0.06914 0.07676 0.08448 0.08757 0.09320 0.10175 0.10380 0.10958 0.11858 0.11942 0.12226 0.12496 0.13211 0.13269 0.13705 0.14149 0.14511 0.14590 0.14796 0.15326 0.15489 0.16233 0.16459 0.16654 0.17176 0.17414 0.17539 0.17995 0.18473 0.18937 0.19272 0.20551 0.20907 0.21290 0.21523 0.21924 0.22445 0.23563 0.24375 0.24870 0.25633 0.25973 0.26155 0.27094 0.27326 0.27967 0.28166 0.28647 0.28949 0.29875 0.30508 0.31081 0.31792 0.32072 0.32520 0.33176 0.34062 0.35144 0.35573 0.36083 0.36974 0.37871 0.38420 0.38791 0.39610 0.41704 0.42618 0.42784 0.43805 0.44644 0.45750 0.47357 0.48149 0.49504 0.50343 0.51206 0.52732 0.53703 0.53784 0.55256 0.55959 0.56572 0.57107 0.57476 0.57964 0.58429 0.59233 0.60019 0.60381 0.60941 0.61656 0.62397 0.62840 0.63604 0.63978 0.64691 0.65927 0.66047 0.67094 0.68080 0.68232 0.68817 0.69144 0.69996 0.70814 0.71017 0.72832 0.73316 0.73793 0.73879 0.75305 0.75958 0.76703 0.77226 0.78173 0.78780 0.79470 0.81009 0.81223 0.82255 0.82623 0.82904 0.83740 0.84978 0.85452 0.86492 0.88999 0.89227 0.89833 0.90641 0.92067 0.93743 0.95404 0.96287 0.97208 0.97725 0.98911 1.00489 1.02244 1.02622 1.03518 1.04534 1.06005 1.06622 1.08195 1.09081 1.09929 1.11209 1.12191 1.13147 1.13768 1.14100 1.14674 1.16326 1.17176 1.18193 1.19351 1.20522 1.21046 1.21983 1.23339 1.24763 1.25134 1.25879 1.27514 1.28265 1.29784 1.30331 1.30821 1.32420 1.32672 1.33882 1.35095 1.36898 1.37645 1.38729 1.39090 1.40050 1.41680 1.44315 1.44472 1.45295 1.45577 1.47183 1.47653 1.49017 1.49711 1.50272 1.51581 1.52596 1.53654 1.54447 1.54774 1.56408 1.57407 1.59633 1.60787 1.62834 1.63326 1.65460 1.66686 1.68504 1.70124 1.70713 1.74077 1.76884 1.78323 1.80890 1.83236 1.85429 1.88492 1.91332 1.92915 1.95069 1.96532 1.98345 2.02327 2.03763 2.10574 2.16586 2.17102 2.27183 2.38664 2.44455 2.48352 2.52826 2.54138 2.60796 2.67042 2.69458 2.73020 2.78853 2.82396 2.84088 2.87218 2.87478 2.88281 2.89491 2.92122 2.93934 2.94443 2.95735 2.97395 2.99980 3.02745 3.05187 3.07169 3.11073 3.15408 3.17103 3.19394 3.20275 3.21121 3.21368 3.23303 3.24173 3.26799 3.28085 3.28736 3.29501 3.29877 3.32323 3.32935 3.34060 3.36838 3.38564 3.38812 3.39495 3.40394 3.41377 3.42587 3.44921 3.46238 3.47599 3.48140 3.50825 3.51671 3.52566 3.54225 3.55228 3.57130 3.57603 3.59955 3.60869 3.61748 3.63561 3.64399 3.64684 3.66707 3.68012 3.68476 3.71751 3.72768 3.73448 3.74209 3.75751 3.77374 3.78676 3.79098 3.82069 3.82996 3.83460 3.84559 3.86497 3.89552 3.90434 3.92117 3.94515 3.96122 3.96647 3.98215 3.99885 4.00925 4.01643 4.02208 4.03291 4.04566 4.05004 4.06097 4.06504 4.07380 4.10970 4.14210 4.14570 4.16120 4.17305 4.17927 4.20193 4.23010 4.24244 4.26550 4.28008 4.30038 4.30899 4.31741 4.37836 4.41922 4.43185 4.44929 4.47657 4.49462 4.59314 4.62151 4.76289 4.79139 4.92992 4.96731 5.03546 5.03867 5.07955 5.10384 5.10629 5.13130 5.16352 5.20362 5.21241 5.26164 5.37347 5.57651 5.71375 5.99175 6.28895 6.94066 6.96370 7.04190 7.08409 7.12120 7.22172 7.38922 7.48296 7.56216 7.60522 23.82145 23.91418 24.08298 24.09740 24.17540 24.20776 24.29475 24.31459 24.34037 24.40249 50.16244 50.23209 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 C C C C C C C O O H H H H H H H C H H C H C H H 0.820075 0.040566 -0.015811 -0.199444 -0.180903 -0.484601 -0.036854 -0.502152 -0.433841 0.059828 0.129215 0.083988 0.099504 0.097949 0.117685 0.288990 0.080442 0.070086 0.097905 0.073588 0.116258 -0.468627 0.066272 0.079881 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 17 20 22 C C C C C C C O O C C C 0.820075 0.100395 -0.015811 -0.199444 -0.051688 -0.400613 0.278284 -0.502152 -0.144851 0.248433 0.189846 -0.322474 -0.00000 159.780 7.508 143.883 -5.064 -1.800 84.604 219.236 9.027 214.289 -12.109 -6.028 127.887 -3.7994 -2.6754 0.0003 0.0006 0.0007 3.4075 29.9245 72.6810 83.9287 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9221 72.6806 83.9286 117.4159 179.2695 199.1838 234.8242 277.9077 301.0477 362.1006 376.0686 402.5182 445.1976 469.9854 493.9598 549.8207 568.1695 611.6199 659.7220 742.6470 766.0224 818.4333 837.4436 875.2706 911.4556 946.7164 951.0016 958.9095 972.1086 1034.9468 1085.7328 1126.6663 1146.8469 1175.6163 1185.4946 1211.6627 1234.6206 1239.9653 1280.5068 1298.3366 1320.7371 1325.0460 1346.0286 1427.2561 1447.9395 1469.1487 1473.5032 1489.7334 1492.1259 1506.8484 1566.3288 1670.4674 1678.8981 1715.7056 3036.3882 3039.7830 3079.6216 3101.8226 3145.6266 3155.9109 3164.5873 3190.1860 3211.2985 3216.1073 3237.0534 3833.2969 3.1567 3.5190 3.2288 2.7376 3.0645 2.3365 1.6746 2.5396 3.6692 3.9118 3.3765 2.6866 1.3090 2.0518 2.9586 3.6486 4.6795 2.6391 2.7996 3.2736 3.1789 2.8416 1.7999 1.5845 1.5796 1.4022 1.3709 2.0661 2.9097 1.1302 3.8473 1.6400 1.4002 1.2778 2.0263 1.5598 1.4455 1.3154 2.5463 1.6499 2.3717 1.8202 1.5419 2.6277 1.1812 1.3801 1.2567 1.0432 1.8339 1.1441 3.7002 6.5632 6.6818 4.8190 1.0337 1.0596 1.1013 1.1059 1.0600 1.0907 1.1007 1.0889 1.0897 1.0937 1.1155 1.0649 0.0017 0.0110 0.0134 0.0222 0.0580 0.0546 0.0544 0.1156 0.1959 0.3022 0.2814 0.2565 0.1529 0.2670 0.4253 0.6499 0.8900 0.5817 0.7179 1.0637 1.0990 1.1215 0.7437 0.7152 0.7732 0.7405 0.7305 1.1193 1.6201 0.7133 2.6721 1.2266 1.0850 1.0405 1.6779 1.3492 1.2982 1.1916 2.4599 1.6386 2.4374 1.8829 1.6459 3.1538 1.4591 1.7551 1.6076 1.3641 2.4056 1.5306 5.3486 10.7905 11.0966 8.3577 5.6153 5.7685 6.1541 6.2692 6.1796 6.4005 6.4946 6.5291 6.6208 6.6653 6.8870 9.2194 0.7113 0.1458 3.4174 0.4054 0.3920 0.7808 0.5036 1.1467 3.1179 2.9356 0.2503 1.8622 80.7582 14.6538 1.1551 1.0752 9.8573 12.3157 10.3001 3.4687 17.8942 33.8512 19.9983 13.2190 11.8831 37.4805 2.4901 3.5981 11.9620 16.6720 30.5460 4.5302 15.1657 0.4114 47.9971 8.8756 58.7521 9.3907 151.1678 31.3285 131.8100 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