Gaussian 16 GINC-EXP-1-10 SEFOFDAU Title Card Required ES64L-G16RevC.01 29-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 22 22 50 50 482 (5D, 7F) def2TZVP 60 60 C1[X(C10H8O4)] C1[X(C10H8O4)] RwB97XD def2TZVP FTS # opt=(calcfc,ts,noeigen) freq wb97xd def2tzvp 184.10459999999998 0 1 AuxInfo=1/0/N:13,18,15,4,5,20,12,3,1,2,17,10,11,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22CCC3C3C3HHHHO1OC3C3HC3HO1C3HC3HO/rB:s1;s2;s3;;s1;s4;s5;s2;s3;s1s5;s1;s5;s13;s12s13;s15;s12;s4;s18;s18;s20;s2s20;/rC:;;;;;;;;;;;;;;;;;;;;;; g16 Output=wb97xd_2d_ts.log chk=wb97xd_2d_ts.chk mem=16GB nprocshared=8 # opt=(calcfc,ts,noeigen) freq wb97xd def2tzvp 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,71=2,74=-58,140=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=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,11=1,18=20,26=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 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 1 1 1 1 2 2 2 3 3 4 4 5 5 5 12 12 13 13 15 18 18 20 20 2 6 11 12 3 9 22 4 10 7 18 8 11 13 15 17 14 15 16 19 20 21 22 1.577 1.0859 1.4151 1.5302 1.5292 1.0857 1.415 1.4485 1.2108 1.0811 1.3946 1.0805 1.3324 1.3874 1.4503 1.2109 1.082 1.3704 1.0812 1.0813 1.3655 1.0808 1.3306 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 6 6 11 1 1 1 3 3 9 2 2 4 3 3 7 8 8 11 1 1 1 15 5 5 14 12 12 13 4 4 19 18 18 21 2 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 11 12 12 12 13 13 13 15 15 15 18 18 18 20 20 20 22 6 11 12 11 12 12 3 9 22 9 22 22 4 10 10 7 18 18 11 13 13 5 15 17 17 14 15 15 13 16 16 19 20 20 21 22 22 20 109.1106 109.0024 110.7599 106.0008 108.5989 113.1974 109.0124 109.0841 110.1859 109.0826 113.3995 105.968 113.4876 120.1763 126.1204 118.0946 117.7923 121.8502 112.8322 123.223 121.5207 115.9535 114.6541 119.7169 125.5254 117.5378 120.9499 121.333 119.0274 118.0644 122.5055 121.1137 121.0674 117.7118 123.614 123.2732 112.5532 116.8495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 11 11 11 12 12 12 2 6 12 2 2 6 6 11 11 1 1 9 9 22 22 1 3 9 2 2 10 10 3 3 7 7 8 13 8 8 11 11 1 1 17 17 5 5 14 14 4 4 19 19 18 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 12 12 12 12 13 13 13 13 18 18 18 18 20 20 2 2 2 2 2 2 2 2 2 11 11 11 12 12 12 12 12 12 3 3 3 3 3 3 22 22 22 4 4 4 4 18 18 18 18 11 11 13 13 13 13 15 15 15 15 15 15 15 15 20 20 20 20 22 22 3 9 22 3 9 22 3 9 22 5 5 5 15 17 15 17 15 17 4 10 4 10 4 10 20 20 20 7 18 7 18 19 20 19 20 1 1 14 15 14 15 13 16 13 16 12 16 12 16 21 22 21 22 2 2 126.2225 7.2025 -108.7322 10.8904 -108.1296 135.9357 -114.2842 126.6958 10.7611 -79.0991 163.5802 44.6417 88.4728 -88.0288 -151.7268 31.7715 -34.2988 149.1996 82.6162 -92.3674 -158.3627 26.6536 -40.5308 144.4856 -81.7612 40.738 160.3645 -172.6046 24.1497 2.0259 -161.2198 176.5547 -7.2932 13.975 -169.8729 162.0938 -35.0458 -10.7764 174.0264 -171.8302 12.9726 14.1398 -172.9581 -169.5937 3.3084 -2.8434 -175.4148 -177.8571 9.5715 177.2673 6.4903 -6.4537 -177.2307 -24.476 163.834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 552 A 482 A 778 552 943.1912493640 22 1.00e+00 60 F Berny optimization. saddle point Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01018 0.00899 0.01262 0.01348 0.01616 0.01759 0.01921 0.02019 0.02146 0.02602 0.02950 0.03042 0.03084 0.03391 0.04320 0.04846 0.05217 0.06155 0.06347 0.06854 0.09474 0.09920 0.10781 0.11001 0.11932 0.12330 0.12929 0.14512 0.17540 0.18380 0.19130 0.19498 0.20118 0.21499 0.21642 0.22479 0.23399 0.24927 0.26323 0.30361 0.31208 0.32591 0.35267 0.35393 0.36313 0.36655 0.36784 0.36812 0.36882 0.36985 0.37017 0.40711 0.42450 0.43911 0.45403 0.49879 0.50731 0.62495 0.84242 0.85088 5.916090534e-10 -1.19856298e-08 Linear search 1 2 0.00007864 0.00000001 0.00000000 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 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 D48 D49 D50 D51 D52 D53 D54 D55 3.04265 2.05118 2.66592 2.88401 2.88401 2.05119 2.66593 2.73734 2.28930 2.04305 2.61154 2.04185 2.51446 2.59911 2.73737 2.28929 2.04407 2.61147 2.04305 2.04407 2.59904 2.04185 2.51447 1.89583 1.90740 1.90278 1.85705 1.91160 1.98706 1.90275 1.89584 1.90739 1.91161 1.98711 1.85702 1.99038 2.09331 2.19630 2.06207 2.06823 2.13297 1.96739 2.15630 2.13771 2.03432 1.99037 2.09336 2.19628 2.05189 2.11290 2.11540 2.06821 2.06206 2.13298 2.11539 2.11290 2.05189 2.15633 2.13772 1.96738 2.03433 2.19977 0.11774 -1.90150 0.18049 -1.90153 2.36242 -2.00139 2.19977 0.18053 -1.40244 2.83682 0.72959 1.49194 -1.56900 -2.71905 0.50320 -0.64264 2.57961 1.49211 -1.56866 -2.71887 0.50353 -0.64246 2.57995 -1.40256 0.72946 2.83671 -3.01520 0.33464 0.03999 -2.89336 3.12924 -0.09758 0.20480 -3.02202 2.84839 -0.50884 -0.14752 3.07625 -3.05004 0.17374 0.33479 -3.01514 -2.89304 0.04022 -0.09764 -3.02198 3.12914 0.20480 3.07642 0.17375 -0.14740 -3.05008 -0.50880 2.84828 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00003 -0.00000 -0.00000 0.00004 0.00000 0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00006 0.00004 0.00001 0.00003 0.00000 -0.00006 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00007 0.00012 0.00006 0.00005 0.00010 0.00004 0.00003 0.00007 0.00001 -0.00005 -0.00009 -0.00005 0.00011 0.00021 0.00013 0.00023 0.00013 0.00023 -0.00008 -0.00012 -0.00007 -0.00011 -0.00007 -0.00012 0.00009 0.00009 0.00003 0.00003 -0.00002 0.00008 0.00003 -0.00002 0.00009 -0.00007 0.00003 -0.00007 0.00001 0.00010 0.00003 0.00001 -0.00006 -0.00019 -0.00005 -0.00030 -0.00016 0.00016 0.00001 0.00009 -0.00006 -0.00011 -0.00007 -0.00000 0.00004 -0.00003 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00003 -0.00000 -0.00000 0.00004 0.00000 0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00006 0.00004 0.00001 0.00003 0.00000 -0.00006 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00007 0.00012 0.00006 0.00005 0.00010 0.00004 0.00003 0.00007 0.00001 -0.00005 -0.00009 -0.00005 0.00011 0.00021 0.00013 0.00023 0.00013 0.00023 -0.00008 -0.00012 -0.00007 -0.00011 -0.00007 -0.00012 0.00009 0.00009 0.00003 0.00003 -0.00002 0.00008 0.00003 -0.00002 0.00009 -0.00007 0.00003 -0.00007 0.00001 0.00010 0.00003 0.00001 -0.00006 -0.00019 -0.00005 -0.00030 -0.00016 0.00016 0.00001 0.00009 -0.00006 -0.00011 -0.00007 -0.00000 0.00004 -0.00003 0.00001 3.04263 2.05119 2.66593 2.88402 2.88402 2.05119 2.66593 2.73734 2.28930 2.04305 2.61153 2.04185 2.51448 2.59910 2.73734 2.28930 2.04407 2.61150 2.04305 2.04407 2.59908 2.04185 2.51449 1.89587 1.90737 1.90278 1.85706 1.91154 1.98709 1.90276 1.89587 1.90739 1.91155 1.98709 1.85706 1.99039 2.09332 2.19629 2.06208 2.06822 2.13298 1.96739 2.15631 2.13772 2.03431 1.99039 2.09332 2.19629 2.05189 2.11290 2.11540 2.06822 2.06207 2.13299 2.11539 2.11290 2.05189 2.15631 2.13773 1.96739 2.03430 2.19984 0.11786 -1.90144 0.18055 -1.90143 2.36245 -2.00136 2.19984 0.18055 -1.40250 2.83673 0.72954 1.49205 -1.56878 -2.71892 0.50343 -0.64252 2.57984 1.49204 -1.56878 -2.71894 0.50342 -0.64253 2.57983 -1.40247 0.72955 2.83675 -3.01517 0.33462 0.04007 -2.89333 3.12922 -0.09749 0.20473 -3.02199 2.84832 -0.50883 -0.14742 3.07628 -3.05003 0.17367 0.33460 -3.01519 -2.89334 0.04006 -0.09748 -3.02197 3.12923 0.20474 3.07631 0.17368 -0.14740 -3.05004 -0.50883 2.84829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.000436 0.000079 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.697007e-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 1 1 1 1 2 2 2 3 3 4 4 5 5 5 12 12 13 13 15 18 18 20 20 2 6 11 12 3 9 22 4 10 7 18 8 11 13 15 17 14 15 16 19 20 21 22 1.6101 1.0854 1.4107 1.5262 1.5262 1.0854 1.4107 1.4485 1.2114 1.0811 1.382 1.0805 1.3306 1.3754 1.4486 1.2114 1.0817 1.3819 1.0811 1.0817 1.3754 1.0805 1.3306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 6 6 11 1 1 1 3 3 9 2 2 4 3 3 7 8 8 11 1 1 1 15 5 5 14 12 12 13 4 4 19 18 18 21 2 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 11 12 12 12 13 13 13 15 15 15 18 18 18 20 20 20 22 6 11 12 11 12 12 3 9 22 9 22 22 4 10 10 7 18 18 11 13 13 5 15 17 17 14 15 15 13 16 16 19 20 20 21 22 22 20 108.6231 109.2861 109.0212 106.4009 109.5264 113.8499 109.0195 108.6236 109.2853 109.527 113.853 106.3993 114.0406 119.9378 125.8388 118.1481 118.5006 122.2104 112.7231 123.5471 122.4818 116.5581 114.0399 119.9405 125.8375 117.5645 121.0603 121.2033 118.4998 118.1472 122.211 121.2027 121.0604 117.5649 123.5484 122.4825 112.7229 116.5587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 11 11 11 12 12 12 2 6 12 2 2 6 6 11 11 1 1 9 9 22 22 1 3 9 2 2 10 10 3 3 7 7 8 13 8 8 11 11 1 1 17 17 5 5 14 14 4 4 19 19 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 12 12 12 12 13 13 13 13 18 18 18 18 20 2 2 2 2 2 2 2 2 2 11 11 11 12 12 12 12 12 12 3 3 3 3 3 3 22 22 22 4 4 4 4 18 18 18 18 11 11 13 13 13 13 15 15 15 15 15 15 15 15 20 20 20 20 22 3 9 22 3 9 22 3 9 22 5 5 5 15 17 15 17 15 17 4 10 4 10 4 10 20 20 20 7 18 7 18 19 20 19 20 1 1 14 15 14 15 13 16 13 16 12 16 12 16 21 22 21 22 2 126.0374 6.7459 -108.9478 10.3416 -108.9499 135.3564 -114.6711 126.0375 10.3438 -80.3541 162.5376 41.8024 85.4816 -89.8969 -155.7901 28.8314 -36.8208 147.8007 85.4919 -89.8777 -155.78 28.8504 -36.8103 147.82 -80.3607 41.7951 162.5318 -172.7583 19.1732 2.2913 -165.7772 179.2924 -5.591 11.7343 -173.1491 163.2006 -29.1545 -8.4524 176.2563 -174.7543 9.9544 19.182 -172.7549 -165.7588 2.3044 -5.5943 -173.1466 179.2864 11.7341 176.2659 9.9549 -8.4455 -174.7565 -29.1523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999998 AuxInfo=1/0/N:13,18,15,4,5,20,12,3,1,2,17,10,11,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22CCC3C3C3HHHHO1OC3C3HC3HO1C3HC3HO/rB:s1;s2;s3;;s1;s4;s5;s2;s3;s1s5;s1;s5;s13;s12s13;s15;s12;s4;s18;s18;s20;s2s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.576952 0.000000 2.529109 1.529193 0.000000 3.216231 2.490406 1.448483 0.000000 2.329808 3.048147 2.723763 2.595617 0.000000 1.085870 2.187950 3.286958 4.204884 3.194100 0.000000 4.118690 3.481288 2.177573 1.081111 2.982900 5.085294 0.000000 3.262399 3.833348 3.143590 2.955765 1.080462 4.017778 2.962691 0.000000 2.187512 1.085740 2.145431 3.377947 3.930302 2.291077 4.283946 4.625368 0.000000 3.236983 2.380303 1.210791 2.373142 3.306973 3.742349 2.671680 3.412275 2.538230 0.000000 1.415097 2.437722 2.551867 3.093543 1.332372 2.007175 3.695742 2.014900 3.069599 2.968212 0.000000 1.530194 2.557126 3.562365 3.733412 2.789363 2.140212 4.674376 3.863253 3.313160 4.518866 2.459650 0.000000 2.778499 3.520948 3.471028 2.916404 1.387370 3.730537 3.393431 2.175959 4.540588 4.345155 2.373356 2.431051 0.000000 3.847745 4.448395 4.167073 3.299558 2.117474 4.808659 3.498803 2.486399 5.496511 5.001696 3.323550 3.428897 1.082037 0.000000 2.509257 3.326632 3.822775 3.449074 2.399626 3.368060 4.206909 3.393461 4.302397 4.856383 2.801170 1.450310 1.370358 2.142617 0.000000 3.496247 4.224093 4.767816 4.230344 3.392862 4.272037 4.945462 4.311299 5.183195 5.856316 3.872546 2.178943 2.153887 2.518732 1.081187 0.000000 2.375860 3.225904 4.493231 4.758464 3.989909 2.541507 5.756838 5.057031 3.734472 5.434655 3.517399 1.210875 3.560280 4.487852 2.368645 2.663339 0.000000 3.479283 2.768720 2.434536 1.394644 3.241965 4.505689 2.169130 3.864959 3.733202 3.560030 3.769596 3.453750 2.956189 3.273197 3.033904 3.530858 4.293608 0.000000 4.407073 3.838195 3.431825 2.161630 3.825161 5.460180 2.533840 4.341511 4.810347 4.488373 4.590774 4.144225 3.263908 3.240483 3.402340 3.634089 4.946240 1.081269 0.000000 3.106543 2.339542 2.781292 2.403137 3.746977 3.987601 3.384362 4.602350 3.192325 3.966881 3.894192 2.858644 3.379088 3.954620 2.888318 3.292618 3.382224 1.365486 2.099256 0.000000 3.901194 3.270310 3.855727 3.403859 4.628729 4.696215 4.309287 5.523879 4.013227 5.030745 4.804503 3.302382 4.017233 4.490585 3.273231 3.339593 3.520803 2.160227 2.469487 1.080770 0.000000 2.455361 1.414959 2.461536 2.819440 3.851364 3.090549 3.885737 4.745628 2.006539 3.504761 3.533848 2.622390 3.836121 4.654696 3.275160 3.882094 2.983279 2.372524 3.321556 1.330645 2.010432 0.000000 C10H8O4 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 0 184.10459999999998 AuxInfo=1/0/N:13,18,15,4,5,20,12,3,1,2,17,10,11,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22CCC3C3C3HHHHO1OC3C3HC3HO1C3HC3HO/rB:s1;s2;s3;;s1;s4;s5;s2;s3;s1s5;s1;s5;s13;s12s13;s15;s12;s4;s18;s18;s20;s2s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0974718 0.8245215 0.7527402 -19.32536 -19.32523 -19.23971 -19.23899 -10.38596 -10.38210 -10.38092 -10.37915 -10.37706 -10.37623 -10.32093 -10.31879 -10.31395 -10.31315 -1.23088 -1.21863 -1.15049 -1.14832 -0.94426 -0.92715 -0.92217 -0.86764 -0.78708 -0.76569 -0.74149 -0.73587 -0.66788 -0.63500 -0.63285 -0.62876 -0.61514 -0.58449 -0.56855 -0.54635 -0.53975 -0.53845 -0.53673 -0.52029 -0.50871 -0.49102 -0.48501 -0.47950 -0.47277 -0.45092 -0.44582 -0.40556 -0.35865 -0.34609 -0.33632 -0.28295 -0.05052 0.02746 0.04162 0.10018 0.12089 0.12867 0.13206 0.13956 0.14468 0.15394 0.16190 0.17607 0.17904 0.19097 0.19471 0.20799 0.23183 0.23613 0.24103 0.24909 0.25236 0.27470 0.28647 0.30048 0.30596 0.30769 0.31548 0.32503 0.33154 0.33925 0.34378 0.36287 0.37589 0.37963 0.38094 0.38938 0.39559 0.40829 0.41188 0.41938 0.42646 0.43066 0.43723 0.43988 0.44492 0.45526 0.46197 0.46887 0.47561 0.48249 0.48303 0.48876 0.49654 0.50400 0.50739 0.51544 0.52167 0.53014 0.53787 0.54937 0.56144 0.56313 0.58757 0.58951 0.59496 0.60929 0.63692 0.64140 0.65766 0.66505 0.67583 0.68528 0.70028 0.71454 0.72084 0.73749 0.74039 0.74413 0.74731 0.75925 0.77867 0.78950 0.80121 0.80727 0.83858 0.83989 0.84199 0.84718 0.86186 0.88091 0.88681 0.88882 0.91014 0.91542 0.93577 0.95636 0.96329 0.96557 0.98624 1.00120 1.01415 1.03233 1.03948 1.05496 1.07150 1.07754 1.08845 1.12118 1.12275 1.12635 1.15697 1.16514 1.17155 1.19134 1.19709 1.21044 1.21185 1.22462 1.23441 1.24198 1.24632 1.26383 1.26700 1.28297 1.30113 1.30713 1.33464 1.35631 1.37300 1.39227 1.39510 1.40788 1.42396 1.42806 1.44168 1.44919 1.47027 1.48286 1.49990 1.51937 1.53653 1.55368 1.56451 1.56753 1.60594 1.61791 1.62466 1.63411 1.64124 1.65012 1.65919 1.66386 1.67906 1.70734 1.72446 1.74189 1.76395 1.78220 1.78949 1.79351 1.80416 1.81229 1.83507 1.85442 1.86858 1.87761 1.89955 1.91971 1.93467 1.94186 1.94325 1.96973 1.98546 1.99678 2.00791 2.02374 2.03120 2.05357 2.06223 2.07783 2.08513 2.10406 2.11223 2.11760 2.12151 2.15364 2.16977 2.17253 2.19953 2.20818 2.23510 2.24499 2.25818 2.26952 2.29538 2.32528 2.32953 2.35720 2.36880 2.37972 2.38512 2.40778 2.41796 2.43304 2.46377 2.47636 2.48024 2.48584 2.51639 2.54261 2.56593 2.57022 2.57651 2.60502 2.62391 2.63488 2.64871 2.67517 2.68235 2.68560 2.70047 2.71097 2.72211 2.73491 2.73720 2.75651 2.76709 2.77920 2.79209 2.80150 2.80670 2.81705 2.83130 2.84237 2.84651 2.86435 2.87832 2.88982 2.89189 2.91314 2.91931 2.92977 2.95452 2.96929 2.98711 2.99250 3.00263 3.00760 3.01862 3.04197 3.06598 3.08480 3.09176 3.12599 3.12753 3.14625 3.15151 3.16234 3.18132 3.18909 3.20168 3.20938 3.21177 3.21988 3.22984 3.23800 3.25640 3.26555 3.27855 3.28394 3.28898 3.29800 3.31262 3.32357 3.33255 3.34297 3.34995 3.35296 3.36123 3.37306 3.38461 3.39609 3.40706 3.42004 3.42671 3.44041 3.45249 3.47267 3.49004 3.50026 3.52136 3.52820 3.53995 3.55258 3.56193 3.57313 3.58630 3.58851 3.61112 3.61241 3.63489 3.65831 3.67055 3.68198 3.68611 3.70677 3.70893 3.71451 3.76758 3.80236 3.81543 3.82837 3.84164 3.85720 3.89013 3.90039 3.90565 3.95301 3.97045 3.97936 3.99534 4.02515 4.03598 4.05347 4.06703 4.09130 4.10974 4.12498 4.14192 4.14739 4.18970 4.21017 4.21919 4.22877 4.23310 4.26634 4.29819 4.30239 4.30969 4.33942 4.35796 4.41944 4.44218 4.48281 4.50205 4.52861 4.54355 4.59390 4.59876 4.62703 4.69047 4.71046 4.76281 4.82265 4.82892 4.84538 4.87445 4.90188 4.93761 4.95436 4.96789 5.02074 5.03110 5.07434 5.09616 5.11279 5.15103 5.16206 5.17118 5.26493 5.29632 5.30268 5.31483 5.35002 5.45137 5.48000 5.50740 5.52439 5.69164 5.70125 5.78703 5.80366 5.88911 5.90991 5.98618 6.00728 6.07550 6.08340 6.24403 6.25894 6.38360 6.40837 6.42639 6.45187 6.49562 6.49950 6.50865 6.51987 6.67262 6.68893 6.71437 6.72980 6.81761 6.83918 6.89099 6.90257 6.92841 6.94637 7.05245 7.08877 7.15062 7.15456 7.18782 7.20235 7.28553 7.30734 7.40799 7.42763 22.48496 22.59680 22.70152 22.72729 22.79783 22.82526 22.94421 23.07396 23.34704 23.43755 44.09191 44.13940 44.37463 44.48442 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 C C C C C H H H H O O C C H C H O C H C H O 0.139715 0.131468 0.209168 -0.217631 -0.035092 0.133458 0.147824 0.164610 0.131112 -0.326818 -0.250388 0.207372 -0.054647 0.138418 -0.250948 0.144980 -0.327805 -0.111990 0.135881 -0.016043 0.158227 -0.250871 -0.00000 0.1042 -0.4675 3.9582 3.9871 -96.8338 -76.6971 -71.5637 -3.3602 -0.0883 -0.6519 -15.1356 5.0011 10.1345 -3.3602 -0.0883 -0.6519 2.4039 -0.7496 -5.0356 -2.1936 -2.6318 25.9464 1.6120 0.5484 9.5450 12.0567 -1228.5654 -681.5570 -549.3324 -24.2314 -0.1151 40.1439 0.8073 -0.2004 -3.9054 -302.1130 -288.7541 -210.8995 -0.3842 4.2748 -5.5833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999998 AuxInfo=1/0/N:13,18,15,4,5,20,12,3,1,2,17,10,11,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22CCC3C3C3HHHHO1OC3C3HC3HO1C3HC3HO/rB:s1;s2;s3;;s1;s4;s5;s2;s3;s1s5;s1;s5;s13;s12s13;s15;s12;s4;s18;s18;s20;s2s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.610102 0.000000 2.554047 1.526150 0.000000 3.274956 2.495713 1.448536 0.000000 2.332219 3.091717 2.791449 2.726957 0.000000 1.085440 2.210615 3.302814 4.252765 3.195501 0.000000 4.169226 3.485010 2.178232 1.081134 3.113067 5.127966 0.000000 3.263724 3.878338 3.219623 3.093182 1.080501 4.016915 3.117131 0.000000 2.210621 1.085441 2.148190 3.377983 3.971603 2.306541 4.284397 4.672797 0.000000 3.234778 2.375314 1.211447 2.370820 3.340050 3.732375 2.668311 3.458769 2.546581 0.000000 1.410746 2.466391 2.587902 3.172870 1.330596 2.008263 3.769739 2.012134 3.096789 2.969550 0.000000 1.526155 2.554077 3.561839 3.773194 2.786915 2.148186 4.712391 3.861342 3.302845 4.501488 2.461801 0.000000 2.769688 3.507766 3.459748 2.959069 1.375389 3.734874 3.439666 2.168339 4.528302 4.314554 2.372301 2.432772 0.000000 3.839226 4.431162 4.150243 3.330233 2.106799 4.812432 3.537953 2.477519 5.480895 4.967765 3.321696 3.430352 1.081677 0.000000 2.495720 3.274878 3.773085 3.436220 2.400567 3.378017 4.202457 3.398781 4.252703 4.800568 2.810752 1.448552 1.381932 2.151420 0.000000 3.485009 4.169146 4.712291 4.202453 3.388555 4.284418 4.926588 4.311346 5.127894 5.797208 3.880577 2.178236 2.161334 2.525645 1.081134 0.000000 2.375343 3.235002 4.501653 4.800816 3.982883 2.546550 5.797426 5.049283 3.732606 5.427226 3.515069 1.211441 3.562074 4.490164 2.370815 2.668289 0.000000 3.507858 2.769688 2.432799 1.381967 3.298507 4.528372 2.161358 3.924074 3.734838 3.562142 3.795840 3.459886 2.938596 3.244011 2.959074 3.439654 4.314863 0.000000 4.431255 3.839224 3.430367 2.151444 3.871705 5.480972 2.525658 4.391958 4.812397 4.490222 4.611032 4.150386 3.244029 3.205359 3.330259 3.537967 4.968067 1.081677 0.000000 3.091780 2.332230 2.786940 2.400565 3.743787 3.971647 3.388545 4.609231 3.195484 3.982949 3.873985 2.791576 3.298429 3.871615 2.726905 3.112996 3.340430 1.375351 2.106769 0.000000 3.878322 3.263718 3.861379 3.398795 4.609163 4.672764 4.311357 5.514858 4.016896 5.049377 4.773769 3.219636 3.923906 4.391786 3.093014 3.116924 3.459063 2.168316 2.477500 1.080501 0.000000 2.466380 1.410747 2.461842 2.810753 3.873924 3.096758 3.880581 4.773788 2.008244 3.515156 3.539914 2.587930 3.795717 4.610911 3.172753 3.769609 2.969868 2.372279 3.321678 1.330600 2.012134 0.000000 C10H8O4 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 0 184.10459999999998 AuxInfo=1/0/N:13,18,15,4,5,20,12,3,1,2,17,10,11,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22CCC3C3C3HHHHO1OC3C3HC3HO1C3HC3HO/rB:s1;s2;s3;;s1;s4;s5;s2;s3;s1s5;s1;s5;s13;s12s13;s15;s12;s4;s18;s18;s20;s2s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0965156 0.8252706 0.7547226 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 3.13D-14 1.45D-09 XBig12= 1.05D-01 9.85D-02. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.13D-14 1.45D-09 XBig12= 2.88D-02 3.25D-02. 63 vectors produced by pass 2 Test12= 3.13D-14 1.45D-09 XBig12= 8.04D-04 6.01D-03. 63 vectors produced by pass 3 Test12= 3.13D-14 1.45D-09 XBig12= 1.18D-05 4.33D-04. 63 vectors produced by pass 4 Test12= 3.13D-14 1.45D-09 XBig12= 1.62D-07 5.33D-05. 63 vectors produced by pass 5 Test12= 3.13D-14 1.45D-09 XBig12= 1.82D-09 4.95D-06. 63 vectors produced by pass 6 Test12= 3.13D-14 1.45D-09 XBig12= 1.41D-11 4.30D-07. 40 vectors produced by pass 7 Test12= 3.13D-14 1.45D-09 XBig12= 1.02D-13 3.27D-08. 6 vectors produced by pass 8 Test12= 3.13D-14 1.45D-09 XBig12= 9.55D-16 2.49D-09. 1 vectors produced by pass 9 Test12= 3.13D-14 1.45D-09 XBig12= 2.72D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 488 with 69 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 1 1 1 1 8 8 6 6 1 6 1 8 6 1 6 1 8 -0.006845682 0.006978553 -0.000589010 0.006819642 -0.007015129 0.000590256 0.000051947 -0.000062110 0.000011425 -0.001427617 0.002110501 -0.000583089 0.001513316 -0.001987610 0.000436171 -0.000001172 0.000003986 0.000002771 -0.000007205 -0.000010380 0.000009133 0.000014314 -0.000014119 0.000027453 0.000010768 0.000004109 0.000009948 -0.000008592 0.000013805 0.000013657 0.000011659 0.000014066 0.000054082 0.000022009 -0.000014278 -0.000014741 -0.000053223 -0.000018203 0.000049272 0.000002506 -0.000009071 0.000001907 -0.000048755 -0.000006719 -0.000012668 -0.000000725 -0.000000070 -0.000007508 -0.000002978 -0.000008145 0.000000687 -0.000041206 -0.000022153 -0.000016268 -0.000001815 -0.000004046 0.000003061 0.000011046 0.000013027 0.000027804 0.000003284 -0.000003026 -0.000006245 -0.000021520 0.000037012 -0.000008099 0.007015129 0.001763556 10 -686.691360823 PT33690.200S 2023-05-29T20:13:25.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 11 12 13 15 17 18 20 22 C C C C C O O C C C O C C O 0.273173 0.262580 0.209168 -0.069807 0.129519 -0.326818 -0.250388 0.207372 0.083771 -0.105968 -0.327805 0.023891 0.142184 -0.250871 -0.00000 -19.32698 -19.32697 -19.23830 -19.23828 -10.38268 -10.38267 -10.38075 -10.38074 -10.37812 -10.37799 -10.31716 -10.31715 -10.31591 -10.31591 -1.23234 -1.22078 -1.14930 -1.14748 -0.94457 -0.92739 -0.91962 -0.86887 -0.78616 -0.76638 -0.74177 -0.73710 -0.66727 -0.63598 -0.63141 -0.62881 -0.61656 -0.58394 -0.56868 -0.54707 -0.53954 -0.53868 -0.53727 -0.52094 -0.50787 -0.49057 -0.48351 -0.48096 -0.47244 -0.45147 -0.44640 -0.40416 -0.35805 -0.34552 -0.33592 -0.28278 -0.05072 0.02788 0.04057 0.09963 0.12208 0.12852 0.13255 0.13851 0.14473 0.15366 0.16258 0.17635 0.17880 0.19074 0.19467 0.20964 0.23271 0.23386 0.24162 0.25054 0.25156 0.27435 0.28637 0.29888 0.30649 0.30870 0.31333 0.32498 0.32890 0.33738 0.34263 0.36454 0.37748 0.37867 0.38209 0.38849 0.39484 0.41110 0.41350 0.41836 0.42339 0.43061 0.43699 0.43890 0.44222 0.45514 0.46210 0.46935 0.47535 0.48213 0.48464 0.49017 0.49628 0.50284 0.50507 0.51579 0.52027 0.53198 0.53383 0.55016 0.56235 0.56416 0.58850 0.58889 0.59357 0.61151 0.63883 0.64166 0.65425 0.66932 0.67117 0.68980 0.70587 0.71343 0.71759 0.73949 0.74029 0.74479 0.74635 0.75579 0.78284 0.78501 0.80213 0.81056 0.83713 0.84086 0.84497 0.84957 0.85234 0.88012 0.88821 0.88929 0.90845 0.91611 0.93259 0.95602 0.96202 0.96647 0.98901 0.99629 1.01419 1.03650 1.03670 1.05574 1.07265 1.07669 1.09047 1.11972 1.12305 1.12582 1.16058 1.16421 1.16971 1.18825 1.20162 1.20929 1.21366 1.22307 1.23471 1.24191 1.24845 1.25812 1.26816 1.28220 1.29915 1.30656 1.33575 1.36092 1.37291 1.39362 1.39690 1.41567 1.41962 1.43263 1.44340 1.44874 1.46792 1.47976 1.49403 1.51848 1.53957 1.55616 1.56056 1.57138 1.60567 1.61497 1.63134 1.63460 1.64506 1.64823 1.65723 1.66150 1.67444 1.69673 1.72089 1.74747 1.76782 1.77628 1.78954 1.79544 1.80409 1.81006 1.84265 1.84299 1.86156 1.87317 1.89546 1.91804 1.93513 1.93800 1.94232 1.97468 1.98152 1.99965 2.01438 2.02400 2.03349 2.05513 2.05593 2.07519 2.09504 2.09909 2.10689 2.11483 2.12255 2.14269 2.16708 2.17835 2.18624 2.20672 2.23609 2.24218 2.24656 2.26665 2.29621 2.32158 2.33631 2.35245 2.36587 2.37896 2.39164 2.40506 2.42287 2.42584 2.46871 2.47494 2.48504 2.48769 2.51148 2.54317 2.56630 2.56899 2.57413 2.60213 2.62403 2.62857 2.64662 2.67469 2.68656 2.68720 2.70790 2.71295 2.71869 2.72901 2.73923 2.75080 2.77344 2.78045 2.78408 2.79677 2.80922 2.81210 2.83111 2.83272 2.84888 2.86634 2.88084 2.88822 2.89361 2.91183 2.91520 2.93553 2.94604 2.97270 2.97987 2.99213 2.99808 3.00324 3.01152 3.03954 3.05978 3.09004 3.09574 3.11811 3.13174 3.14608 3.15374 3.16169 3.18019 3.18984 3.19866 3.20987 3.21135 3.21753 3.22292 3.23597 3.25937 3.26241 3.27805 3.27889 3.28701 3.29407 3.31545 3.32043 3.33271 3.33817 3.34930 3.34979 3.36284 3.37744 3.38174 3.39703 3.41159 3.41522 3.42331 3.44085 3.44583 3.47770 3.48186 3.49918 3.52229 3.52715 3.53649 3.55259 3.56100 3.57573 3.58372 3.59239 3.60461 3.60691 3.62564 3.65837 3.67303 3.67834 3.69012 3.69775 3.70719 3.71561 3.76230 3.80369 3.82369 3.82391 3.84696 3.85277 3.88523 3.90011 3.90709 3.95413 3.97774 3.98108 3.98751 4.02504 4.04434 4.04651 4.06324 4.09190 4.10350 4.12922 4.13104 4.13910 4.19817 4.20076 4.21583 4.22178 4.22259 4.26757 4.28622 4.30005 4.30811 4.33657 4.35361 4.41699 4.44145 4.48550 4.50794 4.52968 4.54868 4.59269 4.59656 4.62868 4.68317 4.70282 4.76280 4.82350 4.83190 4.84846 4.87396 4.90628 4.93637 4.94096 4.95977 5.02286 5.03398 5.08099 5.09591 5.10148 5.15191 5.15518 5.17108 5.26384 5.29790 5.30347 5.31532 5.35333 5.45537 5.47392 5.50794 5.52306 5.69318 5.69967 5.78667 5.80256 5.88968 5.91105 5.98731 6.00658 6.07394 6.08333 6.24433 6.25542 6.38709 6.41483 6.43828 6.44695 6.49794 6.49947 6.51179 6.51742 6.67221 6.69131 6.71726 6.73148 6.81557 6.83776 6.89185 6.89824 6.93268 6.94488 7.05205 7.08328 7.15308 7.15411 7.18752 7.20161 7.28369 7.30522 7.40789 7.42613 22.49273 22.60224 22.69867 22.72999 22.80975 22.81558 22.93560 23.07989 23.35212 23.43130 44.09588 44.14215 44.37614 44.48886 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 C C C C C H H H H O O C C H C H O C H C H O 0.129547 0.129473 0.213857 -0.239128 -0.026799 0.134062 0.146147 0.161625 0.134066 -0.330049 -0.247444 0.213826 -0.078618 0.136850 -0.239129 0.146148 -0.330014 -0.078643 0.136846 -0.026780 0.161622 -0.247465 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 198.512 -2.371 180.630 -3.090 -0.263 145.538 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 0.0013 4.0025 4.0025 -97.0410 -76.6786 -71.4589 -3.1875 -0.0001 0.0004 -15.3148 5.0475 10.2672 -3.1875 -0.0001 0.0004 -0.0075 0.0026 -4.8092 0.0085 0.0095 26.4643 -0.0039 -0.0038 8.9699 12.4143 -1227.2724 -681.8827 -550.3357 -22.8226 0.0061 40.9932 -0.0017 -0.0000 0.0061 -300.0276 -289.3935 -211.2971 -0.0058 -0.0143 -5.4533 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -686.6913608 2.679E-9 6.029E-6 -11.3374109,3.7273504,7.6100605,-2.5220374,-0.0799078,0.2762684 C01 [X(C10H8O4)] -0.0233533 0.1257181 1.5695115 0.000003429 -0.000004932 0.000000107 -0.000005437 0.000001338 -0.000000194 0.000001615 0.000002584 -0.000002665 0.000003437 -0.000003135 -0.000000112 -0.000007699 0.000001164 0.000005734 -0.000004526 0.000000357 0.000001204 0.000000020 0.000001147 -0.000000518 0.000001574 -0.000001463 0.000000747 0.000004647 0.000003916 0.000000518 -0.000000148 -0.000002067 0.000001829 0.000003856 -0.000000865 -0.000006400 -0.000004053 0.000004731 -0.000000871 0.000018693 0.000002992 0.000007174 -0.000001066 0.000000646 -0.000000106 -0.000015939 -0.000009606 -0.000007025 0.000000348 -0.000000899 0.000000430 0.000005010 -0.000006567 0.000001448 0.000007925 0.000022002 0.000013382 0.000002101 -0.000000721 0.000000304 -0.000014977 -0.000007045 -0.000007198 0.000002601 -0.000002214 0.000001044 -0.000001413 -0.000001364 -0.000008834 184.10459999999998 AuxInfo=1/0/N:13,18,15,4,5,20,12,3,1,2,17,10,11,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22CCC3C3C3HHHHO1OC3C3HC3HO1C3HC3HO/rB:s1;s2;s3;;s1;s4;s5;s2;s3;s1s5;s1;s5;s13;s12s13;s15;s12;s4;s18;s18;s20;s2s20;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-1-10 SEFOFDAU Title Card Required ES64L-G16RevC.01 60 C1[X(C10H8O4)] RwB97XD def2TZVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999998 AuxInfo=1/0/N:13,18,15,4,5,20,12,3,1,2,17,10,11,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22CCC3C3C3HHHHO1OC3C3HC3HO1C3HC3HO/rB:s1;s2;s3;;s1;s4;s5;s2;s3;s1s5;s1;s5;s13;s12s13;s15;s12;s4;s18;s18;s20;s2s20;/rC:;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 2 3 3 4 4 5 5 5 12 12 13 13 15 18 18 20 20 2 6 11 12 3 9 22 4 10 7 18 8 11 13 15 17 14 15 16 19 20 21 22 1.6101 1.0854 1.4107 1.5262 1.5262 1.0854 1.4107 1.4485 1.2114 1.0811 1.382 1.0805 1.3306 1.3754 1.4486 1.2114 1.0817 1.3819 1.0811 1.0817 1.3754 1.0805 1.3306 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 6 6 11 1 1 1 3 3 9 2 2 4 3 3 7 8 8 11 1 1 1 15 5 5 14 12 12 13 4 4 19 18 18 21 2 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 11 12 12 12 13 13 13 15 15 15 18 18 18 20 20 20 22 6 11 12 11 12 12 3 9 22 9 22 22 4 10 10 7 18 18 11 13 13 5 15 17 17 14 15 15 13 16 16 19 20 20 21 22 22 20 108.6231 109.2861 109.0212 106.4009 109.5264 113.8499 109.0195 108.6236 109.2853 109.527 113.853 106.3993 114.0406 119.9378 125.8388 118.1481 118.5006 122.2104 112.7231 123.5471 122.4818 116.5581 114.0399 119.9405 125.8375 117.5645 121.0603 121.2033 118.4998 118.1472 122.211 121.2027 121.0604 117.5649 123.5484 122.4825 112.7229 116.5587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 11 11 11 12 12 12 2 6 12 2 2 6 6 11 11 1 1 9 9 22 22 1 3 9 2 2 10 10 3 3 7 7 8 13 8 8 11 11 1 1 17 17 5 5 14 14 4 4 19 19 18 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 12 12 12 12 13 13 13 13 18 18 18 18 20 20 2 2 2 2 2 2 2 2 2 11 11 11 12 12 12 12 12 12 3 3 3 3 3 3 22 22 22 4 4 4 4 18 18 18 18 11 11 13 13 13 13 15 15 15 15 15 15 15 15 20 20 20 20 22 22 3 9 22 3 9 22 3 9 22 5 5 5 15 17 15 17 15 17 4 10 4 10 4 10 20 20 20 7 18 7 18 19 20 19 20 1 1 14 15 14 15 13 16 13 16 12 16 12 16 21 22 21 22 2 2 126.0374 6.7459 -108.9478 10.3416 -108.9499 135.3564 -114.6711 126.0375 10.3438 -80.3541 162.5376 41.8024 85.4816 -89.8969 -155.7901 28.8314 -36.8208 147.8007 85.4919 -89.8777 -155.78 28.8504 -36.8103 147.82 -80.3607 41.7951 162.5318 -172.7583 19.1732 2.2913 -165.7772 179.2924 -5.591 11.7343 -173.1491 163.2006 -29.1545 -8.4524 176.2563 -174.7543 9.9544 19.182 -172.7549 -165.7588 2.3044 -5.5943 -173.1466 179.2864 11.7341 176.2659 9.9549 -8.4455 -174.7565 -29.1523 163.1944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00856 0.01024 0.01239 0.01340 0.01672 0.01727 0.01968 0.01993 0.02108 0.02592 0.02893 0.03016 0.03169 0.03263 0.04210 0.04881 0.04990 0.05989 0.06224 0.06861 0.09614 0.09874 0.10785 0.10983 0.11963 0.12353 0.12974 0.14413 0.17674 0.17697 0.18735 0.19516 0.19747 0.21620 0.21694 0.22686 0.22789 0.25061 0.25825 0.30622 0.31523 0.32646 0.35340 0.35517 0.36330 0.36624 0.36772 0.36825 0.36870 0.37022 0.37030 0.41198 0.42734 0.45659 0.46186 0.49453 0.49540 0.63560 0.84046 0.84898 D37 D54 D29 D42 D31 1 -0.30166 0.30155 0.26957 -0.26956 0.19134 D44 D41 D51 D15 D21 Angle between quadratic step and forces= 70.62 degrees. 1 2 0.00008059 0.00000001 0.00000000 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 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 D48 D49 D50 D51 D52 D53 D54 D55 3.04265 2.05118 2.66592 2.88401 2.88401 2.05119 2.66593 2.73734 2.28930 2.04305 2.61154 2.04185 2.51446 2.59911 2.73737 2.28929 2.04407 2.61147 2.04305 2.04407 2.59904 2.04185 2.51447 1.89583 1.90740 1.90278 1.85705 1.91160 1.98706 1.90275 1.89584 1.90739 1.91161 1.98711 1.85702 1.99038 2.09331 2.19630 2.06207 2.06823 2.13297 1.96739 2.15630 2.13771 2.03432 1.99037 2.09336 2.19628 2.05189 2.11290 2.11540 2.06821 2.06206 2.13298 2.11539 2.11290 2.05189 2.15633 2.13772 1.96738 2.03433 2.19977 0.11774 -1.90150 0.18049 -1.90153 2.36242 -2.00139 2.19977 0.18053 -1.40244 2.83682 0.72959 1.49194 -1.56900 -2.71905 0.50320 -0.64264 2.57961 1.49211 -1.56866 -2.71887 0.50353 -0.64246 2.57995 -1.40256 0.72946 2.83671 -3.01520 0.33464 0.03999 -2.89336 3.12924 -0.09758 0.20480 -3.02202 2.84839 -0.50884 -0.14752 3.07625 -3.05004 0.17374 0.33479 -3.01514 -2.89304 0.04022 -0.09764 -3.02198 3.12914 0.20480 3.07642 0.17375 -0.14740 -3.05008 -0.50880 2.84828 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00004 -0.00000 -0.00000 0.00005 0.00000 0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00005 0.00003 0.00002 0.00003 -0.00000 -0.00006 -0.00002 0.00004 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00005 0.00009 0.00004 0.00003 0.00007 0.00002 0.00001 0.00005 -0.00001 -0.00004 -0.00007 -0.00003 0.00012 0.00022 0.00013 0.00023 0.00012 0.00022 -0.00011 -0.00015 -0.00010 -0.00014 -0.00011 -0.00015 0.00007 0.00008 0.00002 0.00004 0.00004 0.00008 0.00009 -0.00005 0.00005 -0.00004 0.00005 -0.00008 -0.00002 0.00008 0.00004 0.00002 -0.00002 -0.00018 -0.00003 -0.00029 -0.00014 0.00013 -0.00002 0.00009 -0.00006 -0.00011 -0.00007 -0.00001 0.00002 -0.00000 0.00004 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00004 -0.00000 -0.00000 0.00005 0.00000 0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00005 0.00003 0.00002 0.00003 -0.00000 -0.00006 -0.00002 0.00004 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00005 0.00009 0.00004 0.00003 0.00007 0.00002 0.00001 0.00005 -0.00001 -0.00004 -0.00007 -0.00003 0.00012 0.00022 0.00013 0.00023 0.00012 0.00022 -0.00011 -0.00015 -0.00010 -0.00014 -0.00011 -0.00015 0.00007 0.00008 0.00002 0.00004 0.00004 0.00008 0.00009 -0.00005 0.00005 -0.00004 0.00005 -0.00008 -0.00002 0.00008 0.00004 0.00002 -0.00002 -0.00018 -0.00003 -0.00029 -0.00014 0.00013 -0.00002 0.00009 -0.00006 -0.00011 -0.00007 -0.00001 0.00002 -0.00000 0.00004 3.04261 2.05119 2.66593 2.88402 2.88402 2.05119 2.66593 2.73735 2.28930 2.04305 2.61152 2.04185 2.51449 2.59909 2.73735 2.28930 2.04407 2.61151 2.04305 2.04407 2.59908 2.04185 2.51448 1.89587 1.90738 1.90277 1.85705 1.91155 1.98709 1.90277 1.89587 1.90739 1.91155 1.98709 1.85705 1.99038 2.09333 2.19629 2.06208 2.06822 2.13298 1.96739 2.15631 2.13772 2.03430 1.99039 2.09332 2.19629 2.05189 2.11290 2.11540 2.06822 2.06207 2.13299 2.11539 2.11290 2.05189 2.15631 2.13773 1.96739 2.03431 2.19982 0.11783 -1.90146 0.18053 -1.90146 2.36243 -2.00138 2.19982 0.18052 -1.40248 2.83675 0.72956 1.49205 -1.56878 -2.71892 0.50343 -0.64252 2.57983 1.49200 -1.56882 -2.71897 0.50339 -0.64257 2.57980 -1.40249 0.72954 2.83673 -3.01517 0.33467 0.04008 -2.89327 3.12919 -0.09753 0.20476 -3.02197 2.84831 -0.50886 -0.14744 3.07630 -3.05002 0.17371 0.33461 -3.01517 -2.89332 0.04008 -0.09751 -3.02200 3.12923 0.20473 3.07631 0.17368 -0.14742 -3.05005 -0.50880 2.84832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.000428 0.000081 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.839388e-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 1 1 1 1 2 2 2 3 3 4 4 5 5 5 12 12 13 13 15 18 18 20 20 2 6 11 12 3 9 22 4 10 7 18 8 11 13 15 17 14 15 16 19 20 21 22 1.6101 1.0854 1.4107 1.5262 1.5262 1.0854 1.4107 1.4485 1.2114 1.0811 1.382 1.0805 1.3306 1.3754 1.4486 1.2114 1.0817 1.3819 1.0811 1.0817 1.3754 1.0805 1.3306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 6 6 11 1 1 1 3 3 9 2 2 4 3 3 7 8 8 11 1 1 1 15 5 5 14 12 12 13 4 4 19 18 18 21 2 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 11 12 12 12 13 13 13 15 15 15 18 18 18 20 20 20 22 6 11 12 11 12 12 3 9 22 9 22 22 4 10 10 7 18 18 11 13 13 5 15 17 17 14 15 15 13 16 16 19 20 20 21 22 22 20 108.6231 109.2861 109.0212 106.4009 109.5264 113.8499 109.0195 108.6236 109.2853 109.527 113.853 106.3993 114.0406 119.9378 125.8388 118.1481 118.5006 122.2104 112.7231 123.5471 122.4818 116.5581 114.0399 119.9405 125.8375 117.5645 121.0603 121.2033 118.4998 118.1472 122.211 121.2027 121.0604 117.5649 123.5484 122.4825 112.7229 116.5587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 11 11 11 12 12 12 2 6 12 2 2 6 6 11 11 1 1 9 9 22 22 1 3 9 2 2 10 10 3 3 7 7 8 13 8 8 11 11 1 1 17 17 5 5 14 14 4 4 19 19 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 12 12 12 12 13 13 13 13 18 18 18 18 20 2 2 2 2 2 2 2 2 2 11 11 11 12 12 12 12 12 12 3 3 3 3 3 3 22 22 22 4 4 4 4 18 18 18 18 11 11 13 13 13 13 15 15 15 15 15 15 15 15 20 20 20 20 22 3 9 22 3 9 22 3 9 22 5 5 5 15 17 15 17 15 17 4 10 4 10 4 10 20 20 20 7 18 7 18 19 20 19 20 1 1 14 15 14 15 13 16 13 16 12 16 12 16 21 22 21 22 2 126.0374 6.7459 -108.9478 10.3416 -108.9499 135.3564 -114.6711 126.0375 10.3438 -80.3541 162.5376 41.8024 85.4816 -89.8969 -155.7901 28.8314 -36.8208 147.8007 85.4919 -89.8777 -155.78 28.8504 -36.8103 147.82 -80.3607 41.7951 162.5318 -172.7583 19.1732 2.2913 -165.7772 179.2924 -5.591 11.7343 -173.1491 163.2006 -29.1545 -8.4524 176.2563 -174.7543 9.9544 19.182 -172.7549 -165.7588 2.3044 -5.5943 -173.1466 179.2864 11.7341 176.2659 9.9549 -8.4455 -174.7565 -29.1523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVP (5D, 7F) 552 A 482 A 482 778 552 50 50 943.2454420198 22 22 22 1.00e+00 60 F 0.000000 1.610102 0.000000 2.554047 1.526150 0.000000 3.274956 2.495713 1.448536 0.000000 2.332219 3.091717 2.791449 2.726957 0.000000 1.085440 2.210615 3.302814 4.252765 3.195501 0.000000 4.169226 3.485010 2.178232 1.081134 3.113067 5.127966 0.000000 3.263724 3.878338 3.219623 3.093182 1.080501 4.016915 3.117131 0.000000 2.210621 1.085441 2.148190 3.377983 3.971603 2.306541 4.284397 4.672797 0.000000 3.234778 2.375314 1.211447 2.370820 3.340050 3.732375 2.668311 3.458769 2.546581 0.000000 1.410746 2.466391 2.587902 3.172870 1.330596 2.008263 3.769739 2.012134 3.096789 2.969550 0.000000 1.526155 2.554077 3.561839 3.773194 2.786915 2.148186 4.712391 3.861342 3.302845 4.501488 2.461801 0.000000 2.769688 3.507766 3.459748 2.959069 1.375389 3.734874 3.439666 2.168339 4.528302 4.314554 2.372301 2.432772 0.000000 3.839226 4.431162 4.150243 3.330233 2.106799 4.812432 3.537953 2.477519 5.480895 4.967765 3.321696 3.430352 1.081677 0.000000 2.495720 3.274878 3.773085 3.436220 2.400567 3.378017 4.202457 3.398781 4.252703 4.800568 2.810752 1.448552 1.381932 2.151420 0.000000 3.485009 4.169146 4.712291 4.202453 3.388555 4.284418 4.926588 4.311346 5.127894 5.797208 3.880577 2.178236 2.161334 2.525645 1.081134 0.000000 2.375343 3.235002 4.501653 4.800816 3.982883 2.546550 5.797426 5.049283 3.732606 5.427226 3.515069 1.211441 3.562074 4.490164 2.370815 2.668289 0.000000 3.507858 2.769688 2.432799 1.381967 3.298507 4.528372 2.161358 3.924074 3.734838 3.562142 3.795840 3.459886 2.938596 3.244011 2.959074 3.439654 4.314863 0.000000 4.431255 3.839224 3.430367 2.151444 3.871705 5.480972 2.525658 4.391958 4.812397 4.490222 4.611032 4.150386 3.244029 3.205359 3.330259 3.537967 4.968067 1.081677 0.000000 3.091780 2.332230 2.786940 2.400565 3.743787 3.971647 3.388545 4.609231 3.195484 3.982949 3.873985 2.791576 3.298429 3.871615 2.726905 3.112996 3.340430 1.375351 2.106769 0.000000 3.878322 3.263718 3.861379 3.398795 4.609163 4.672764 4.311357 5.514858 4.016896 5.049377 4.773769 3.219636 3.923906 4.391786 3.093014 3.116924 3.459063 2.168316 2.477500 1.080501 0.000000 2.466380 1.410747 2.461842 2.810753 3.873924 3.096758 3.880581 4.773788 2.008244 3.515156 3.539914 2.587930 3.795717 4.610911 3.172753 3.769609 2.969868 2.372279 3.321678 1.330600 2.012134 0.000000 C10H8O4 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 0 184.10459999999998 AuxInfo=1/0/N:13,18,15,4,5,20,12,3,1,2,17,10,11,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22CCC3C3C3HHHHO1OC3C3HC3HO1C3HC3HO/rB:s1;s2;s3;;s1;s4;s5;s2;s3;s1s5;s1;s5;s13;s12s13;s15;s12;s4;s18;s18;s20;s2s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0965156 0.8252706 0.7547226 1 -686.691360823 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. CalDSu exits because no D1Ps are significant. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.13D-14 1.45D-09 XBig12= 1.28D+02 8.03D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.13D-14 1.45D-09 XBig12= 1.67D+01 4.60D-01. 66 vectors produced by pass 2 Test12= 3.13D-14 1.45D-09 XBig12= 6.65D-01 1.69D-01. 66 vectors produced by pass 3 Test12= 3.13D-14 1.45D-09 XBig12= 1.05D-02 1.60D-02. 66 vectors produced by pass 4 Test12= 3.13D-14 1.45D-09 XBig12= 1.15D-04 1.46D-03. 66 vectors produced by pass 5 Test12= 3.13D-14 1.45D-09 XBig12= 1.10D-06 1.50D-04. 66 vectors produced by pass 6 Test12= 3.13D-14 1.45D-09 XBig12= 7.58D-09 1.10D-05. 41 vectors produced by pass 7 Test12= 3.13D-14 1.45D-09 XBig12= 5.35D-11 1.04D-06. 5 vectors produced by pass 8 Test12= 3.13D-14 1.45D-09 XBig12= 4.26D-13 1.02D-07. 3 vectors produced by pass 9 Test12= 3.13D-14 1.45D-09 XBig12= 3.36D-15 8.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 511 with 69 vectors. Isotropic polarizability for W= 0.000000 135.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT17742.400S 2023-05-29T20:53:16.000 -19.32698 -19.32697 -19.23830 -19.23828 -10.38268 -10.38267 -10.38075 -10.38074 -10.37812 -10.37799 -10.31716 -10.31715 -10.31591 -10.31591 -1.23234 -1.22078 -1.14930 -1.14748 -0.94457 -0.92739 -0.91962 -0.86887 -0.78616 -0.76638 -0.74177 -0.73710 -0.66727 -0.63598 -0.63141 -0.62881 -0.61656 -0.58394 -0.56868 -0.54707 -0.53954 -0.53868 -0.53727 -0.52094 -0.50787 -0.49057 -0.48351 -0.48096 -0.47244 -0.45147 -0.44640 -0.40416 -0.35805 -0.34552 -0.33592 -0.28278 -0.05072 0.02788 0.04057 0.09963 0.12208 0.12852 0.13255 0.13851 0.14473 0.15366 0.16258 0.17635 0.17880 0.19074 0.19467 0.20964 0.23271 0.23386 0.24162 0.25054 0.25156 0.27435 0.28637 0.29888 0.30649 0.30870 0.31333 0.32498 0.32890 0.33738 0.34263 0.36454 0.37748 0.37867 0.38209 0.38849 0.39484 0.41110 0.41350 0.41836 0.42339 0.43061 0.43699 0.43890 0.44222 0.45514 0.46210 0.46935 0.47535 0.48213 0.48464 0.49017 0.49628 0.50284 0.50507 0.51579 0.52027 0.53198 0.53383 0.55016 0.56235 0.56416 0.58850 0.58889 0.59357 0.61151 0.63883 0.64166 0.65425 0.66932 0.67117 0.68980 0.70587 0.71343 0.71759 0.73949 0.74029 0.74479 0.74635 0.75579 0.78284 0.78501 0.80213 0.81056 0.83713 0.84086 0.84497 0.84957 0.85234 0.88012 0.88821 0.88929 0.90845 0.91611 0.93259 0.95602 0.96202 0.96647 0.98901 0.99629 1.01419 1.03650 1.03670 1.05574 1.07265 1.07669 1.09047 1.11972 1.12305 1.12582 1.16058 1.16421 1.16971 1.18825 1.20162 1.20929 1.21366 1.22307 1.23471 1.24191 1.24845 1.25812 1.26816 1.28220 1.29915 1.30656 1.33575 1.36092 1.37291 1.39362 1.39690 1.41567 1.41962 1.43263 1.44340 1.44874 1.46792 1.47976 1.49403 1.51848 1.53957 1.55616 1.56056 1.57138 1.60567 1.61497 1.63134 1.63460 1.64506 1.64823 1.65723 1.66150 1.67444 1.69673 1.72089 1.74747 1.76782 1.77627 1.78954 1.79544 1.80409 1.81006 1.84265 1.84299 1.86156 1.87317 1.89546 1.91804 1.93513 1.93800 1.94232 1.97468 1.98152 1.99965 2.01438 2.02400 2.03349 2.05513 2.05593 2.07519 2.09504 2.09909 2.10689 2.11483 2.12255 2.14269 2.16708 2.17835 2.18624 2.20672 2.23609 2.24218 2.24656 2.26665 2.29621 2.32158 2.33631 2.35245 2.36587 2.37896 2.39164 2.40506 2.42287 2.42584 2.46871 2.47494 2.48504 2.48769 2.51148 2.54317 2.56630 2.56899 2.57413 2.60213 2.62403 2.62857 2.64662 2.67469 2.68656 2.68720 2.70790 2.71295 2.71869 2.72901 2.73923 2.75080 2.77344 2.78045 2.78408 2.79677 2.80922 2.81210 2.83111 2.83272 2.84888 2.86634 2.88084 2.88822 2.89361 2.91183 2.91520 2.93553 2.94604 2.97270 2.97987 2.99213 2.99808 3.00324 3.01152 3.03954 3.05978 3.09004 3.09574 3.11811 3.13174 3.14608 3.15374 3.16169 3.18019 3.18984 3.19866 3.20987 3.21135 3.21753 3.22292 3.23597 3.25937 3.26241 3.27805 3.27889 3.28701 3.29407 3.31545 3.32043 3.33271 3.33817 3.34930 3.34979 3.36284 3.37744 3.38174 3.39703 3.41159 3.41522 3.42331 3.44085 3.44583 3.47770 3.48186 3.49918 3.52229 3.52715 3.53649 3.55259 3.56100 3.57573 3.58372 3.59239 3.60461 3.60691 3.62564 3.65837 3.67303 3.67834 3.69012 3.69775 3.70719 3.71561 3.76230 3.80369 3.82369 3.82391 3.84696 3.85277 3.88523 3.90011 3.90709 3.95413 3.97774 3.98108 3.98751 4.02504 4.04434 4.04651 4.06324 4.09190 4.10350 4.12922 4.13104 4.13910 4.19817 4.20076 4.21583 4.22178 4.22259 4.26757 4.28622 4.30005 4.30811 4.33657 4.35361 4.41699 4.44145 4.48550 4.50794 4.52968 4.54868 4.59269 4.59656 4.62868 4.68317 4.70282 4.76280 4.82350 4.83190 4.84846 4.87396 4.90628 4.93637 4.94096 4.95977 5.02286 5.03398 5.08099 5.09591 5.10148 5.15191 5.15518 5.17108 5.26384 5.29790 5.30347 5.31532 5.35333 5.45537 5.47392 5.50794 5.52306 5.69318 5.69967 5.78667 5.80256 5.88968 5.91105 5.98731 6.00658 6.07394 6.08333 6.24433 6.25542 6.38709 6.41483 6.43828 6.44695 6.49794 6.49947 6.51179 6.51742 6.67221 6.69131 6.71726 6.73148 6.81557 6.83776 6.89185 6.89824 6.93268 6.94488 7.05205 7.08328 7.15308 7.15411 7.18752 7.20161 7.28369 7.30522 7.40789 7.42613 22.49273 22.60224 22.69867 22.72999 22.80975 22.81558 22.93560 23.07989 23.35212 23.43130 44.09588 44.14215 44.37614 44.48886 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 C C C C C H H H H O O C C H C H O C H C H O 0.129547 0.129473 0.213857 -0.239127 -0.026799 0.134062 0.146147 0.161625 0.134066 -0.330049 -0.247444 0.213825 -0.078618 0.136850 -0.239129 0.146148 -0.330014 -0.078643 0.136846 -0.026780 0.161622 -0.247465 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 11 12 13 15 17 18 20 22 C C C C C O O C C C O C C O 0.263609 0.263539 0.213857 -0.092981 0.134825 -0.330049 -0.247444 0.213825 0.058232 -0.092981 -0.330014 0.058204 0.134842 -0.247465 -0.00000 157.781 -8.273 132.680 0.002 -0.002 116.754 199.904 -2.522 181.422 0.001 -0.006 146.473 -133.3603 -15.3050 -8.6883 -8.5944 0.0007 0.0009 0.0009 102.9574 127.9531 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 -133.2893 102.9564 127.9239 163.1006 206.7518 223.2117 283.6197 373.3256 432.1015 452.4774 454.5090 504.4683 509.8618 543.0300 557.9634 593.7574 614.0614 677.1935 742.9179 762.8511 790.5673 804.5939 814.4185 870.7014 872.1446 898.4692 964.6128 967.4556 974.9460 983.6449 1013.9887 1048.4924 1081.2546 1086.2809 1129.5038 1142.7772 1230.2107 1233.6913 1258.4887 1263.9240 1308.7141 1344.8070 1351.9468 1376.7387 1404.9554 1427.1533 1517.7419 1534.5700 1538.1431 1627.7982 1775.0665 1789.9654 3165.8855 3179.1950 3214.0421 3215.2668 3233.8702 3233.9166 3249.2251 3249.9653 5.4208 6.4422 9.3203 8.8807 4.9903 6.5040 4.7401 5.9581 8.0029 5.8480 5.6822 5.9351 5.8581 4.8602 6.7182 5.5414 6.6698 3.3948 1.5859 3.0217 2.0645 2.7420 1.2474 4.5296 2.9371 1.6172 2.6383 1.6114 1.4456 2.4471 3.0254 4.7502 2.3801 2.2326 1.5741 1.2897 1.4913 2.2910 2.0112 1.7542 1.6707 1.9250 1.2347 1.5056 1.6523 2.0873 3.3223 2.9870 3.0552 5.9991 11.3157 11.3308 1.0891 1.0885 1.0882 1.0884 1.0936 1.0933 1.0966 1.0969 0.0567 0.0402 0.0899 0.1392 0.1257 0.1909 0.2247 0.4892 0.8804 0.7054 0.6916 0.8899 0.8973 0.8444 1.2323 1.1510 1.4818 0.9173 0.5157 1.0360 0.7602 1.0458 0.4875 2.0232 1.3163 0.7692 1.4464 0.8886 0.8096 1.3950 1.8327 3.0768 1.6394 1.5522 1.1832 0.9923 1.3298 2.0544 1.8767 1.6511 1.6859 2.0512 1.3296 1.6814 1.9216 2.5048 4.5090 4.1444 4.2587 9.3656 21.0069 21.3894 6.4312 6.4821 6.6230 6.6292 6.7386 6.7366 6.8212 6.8263 2.5041 1.2229 4.9986 0.6298 0.0937 0.7914 0.0685 4.7668 5.7492 13.2985 0.9305 1.6087 26.9599 8.4737 1.1699 4.7830 21.2296 0.4262 69.5697 0.1501 0.0175 14.0834 59.7049 23.7315 0.1025 0.2029 28.5096 21.3983 36.1057 13.4055 0.4725 7.5660 0.0605 33.1041 1.8174 23.4742 3.4673 281.2962 45.4982 1.9527 5.8033 99.4369 1.5377 3.0411 88.4607 47.8470 57.0269 4.0990 197.7357 41.5886 731.0413 180.6242 1.6179 3.7919 4.8011 1.3956 0.0009 0.5912 0.0085 1.4976 -0.01 -0.01 -0.02 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