Gaussian 09 GINC-TEKLA2037 MNAEEM Gaussian input prepared by ASE EM64L-G09RevD.01 5-Mar-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 11 11 25 25 100 (6D, 7F) 6-31G(d) 27 27 C1[X(C2H5O4)] C1[X(C2H5O4)] RB3LYP 6-31G(d) FOpt # opt freq b3lyp/6-31g(d) 88.01899999999999 -1 1 AuxInfo=1/0/N:1,8,4,11,6,7/CRV:4.1/rA:11nCHHOHOOCHHO1/rB:s1;s1;s1;s4;s1;s6;s7;s8;s8;s8;/rC:1.1387,-.4253,.3489;1.331,-.1508,1.3873;.3676,-1.1997,.3571;2.327,-.9644,-.1999;2.2161,-.9863,-1.1801;.5945,.6896,-.2986;-.6418,1.1192,.428;-1.7468,.4693,-.1395;-2.6459,.8774,.3298;-1.785,.7592,-1.1931;-1.7907,-.8334,-.068; g09 /opt/G09/g09d01/g09/l1.exe "/scratch/Gau-12495.inp" -scrdir="/scratch/" nprocshared=8 chk=input.chk # opt freq b3lyp/6-31g(d) 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/14=-1,18=20,19=15,26=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 Gaussian input prepared by ASE Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 1 4 6 7 8 8 8 2 3 4 6 5 7 8 9 10 11 1.0911 1.0929 1.4156 1.3995 0.9867 1.4969 1.402 1.0932 1.0934 1.3054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 2 3 3 4 1 1 6 7 7 7 9 9 10 1 1 1 1 1 1 4 6 7 8 8 8 8 8 8 3 4 6 4 6 6 5 7 8 9 10 11 10 11 11 107.1872 108.4692 107.9682 108.9841 107.0741 116.7722 107.4154 108.9716 108.7491 107.5418 107.1401 117.834 106.6103 108.7457 108.4365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 2 3 6 2 3 4 1 6 6 6 1 1 1 1 1 1 6 7 7 7 4 4 4 6 6 6 7 8 8 8 5 5 5 7 7 7 8 9 10 11 -165.4433 78.1742 -43.2483 -57.0808 58.0431 -179.5364 -91.2818 -173.9097 -59.628 62.8577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 45 100 100 A 100 A 188 100 252.1294532651 11 1.00e+00 60 F Berny optimization. local minimum Step number 24 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00873 0.01483 0.03206 0.07071 0.08655 0.10109 0.10631 0.11896 0.13569 0.14375 0.15914 0.19945 0.20450 0.24298 0.25688 0.29792 0.31600 0.33174 0.34710 0.35158 0.36927 0.41065 0.43746 0.44352 0.59435 0.69867 1.99605 -4.75564497e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 2.08545 2.09045 2.59520 2.70295 1.98486 2.76963 2.85994 2.12189 2.11795 2.47504 1.90996 1.89915 1.79617 1.97959 1.85660 2.01214 1.81866 1.89827 1.91302 1.67357 1.78887 2.03341 1.87507 2.00858 2.03859 -2.95603 1.19701 -0.94952 -2.77122 -0.76352 1.44708 -1.42445 -2.85167 -0.94314 1.30486 0.00000 -0.00001 -0.00002 0.00006 -0.00011 0.00004 -0.00002 0.00003 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00004 0.00001 -0.00045 0.00014 -0.00005 0.00017 0.00012 -0.00015 0.00005 -0.00005 0.00005 -0.00007 0.00002 0.00001 -0.00004 -0.00014 -0.00014 -0.00002 0.00001 0.00001 -0.00023 0.00005 0.00014 0.00050 0.00051 0.00053 0.00021 0.00030 0.00023 -0.00062 0.00004 -0.00020 -0.00001 0.00001 -0.00002 -0.00002 0.00009 -0.00011 0.00004 0.00003 0.00001 -0.00002 -0.00006 0.00001 -0.00001 0.00006 0.00005 -0.00014 0.00004 0.00007 0.00009 0.00000 0.00011 -0.00009 0.00005 -0.00006 0.00002 -0.00003 -0.00020 -0.00024 -0.00012 0.00002 0.00000 -0.00001 0.00022 -0.00007 -0.00012 -0.00019 -0.00001 -0.00006 0.00001 0.00010 -0.00056 0.00018 -0.00002 0.00018 0.00010 -0.00021 0.00006 -0.00006 0.00010 -0.00002 -0.00011 0.00004 0.00003 -0.00006 -0.00014 0.00009 -0.00008 0.00006 -0.00029 0.00007 0.00011 0.00030 0.00027 0.00041 0.00024 0.00030 0.00022 -0.00040 -0.00003 -0.00032 -0.00020 2.08544 2.09039 2.59521 2.70305 1.98431 2.76980 2.85993 2.12207 2.11806 2.47483 1.91003 1.89909 1.79628 1.97957 1.85649 2.01218 1.81869 1.89821 1.91288 1.67366 1.78879 2.03347 1.87478 2.00865 2.03870 -2.95574 1.19729 -0.94911 -2.77098 -0.76321 1.44730 -1.42485 -2.85169 -0.94346 1.30466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000027 0.000934 0.000350 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.892805e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 1 4 6 7 8 8 8 2 3 4 6 5 7 8 9 10 11 1.1036 1.1062 1.3733 1.4303 1.0503 1.4656 1.5134 1.1229 1.1208 1.3097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 2 3 3 4 1 1 6 7 7 7 9 9 10 1 1 1 1 1 1 4 6 7 8 8 8 8 8 8 3 4 6 4 6 6 5 7 8 9 10 11 10 11 11 109.4329 108.8135 102.9132 113.4221 106.3754 115.287 104.2018 108.7629 109.608 95.8886 102.4948 116.5057 107.4335 115.0831 116.8025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 6 2 3 4 1 6 6 1 1 1 1 1 1 6 7 7 4 4 4 6 6 6 7 8 8 5 5 5 7 7 7 8 9 10 -169.3682 68.5838 -54.4037 -158.7792 -43.7463 82.9115 -81.615 -163.3884 -54.0377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 88.01899999999999 AuxInfo=1/0/N:1,8,4,11,6,7/CRV:4.1/rA:11nCHHOHOOCHHO1/rB:s1;s1;s1;s4;s1;s6;s7;s8;s8;s8;/rC:1.1387,-.4253,.3489;1.331,-.1508,1.3873;.3676,-1.1997,.3571;2.327,-.9644,-.1999;2.2162,-.9863,-1.1801;.5945,.6896,-.2986;-.6418,1.1192,.428;-1.7468,.4693,-.1395;-2.6459,.8774,.3298;-1.785,.7592,-1.1931;-1.7907,-.8334,-.068; 0.000000 1.091083 0.000000 1.092879 1.757713 0.000000 1.415594 2.042783 2.050570 0.000000 1.952874 2.841321 2.413677 0.986749 0.000000 1.399461 2.022631 2.012707 2.397316 2.493102 0.000000 2.358273 2.534694 2.529967 3.680881 3.897015 1.496946 0.000000 3.060188 3.491177 2.739085 4.319110 4.348157 2.357010 1.401970 0.000000 4.002545 4.241601 3.660066 5.329379 5.421497 3.306089 2.021041 1.093241 0.000000 3.511240 4.146787 3.297570 4.567914 4.365349 2.543019 2.016080 1.093402 1.753314 0.000000 2.986923 3.511219 2.230038 4.121887 4.161155 2.839360 2.319142 1.305351 1.953546 1.949930 0.000000 C2H5O4(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 88.01899999999999 AuxInfo=1/0/N:1,8,4,11,6,7/CRV:4.1/rA:11nCHHOHOOCHHO1/rB:s1;s1;s1;s4;s1;s6;s7;s8;s8;s8;/rC:1.2033,.0816,-.3906;1.3002,-.3506,-1.3877;.6443,1.0148,-.496;2.4989,.3738,.0994;2.4182,.5362,1.0693;.418,-.783,.3803;-.9013,-.9786,-.2995;-1.8018,-.0165,.179;-2.7833,-.244,-.2453;-1.8865,-.1635,1.2592;-1.5283,1.2398,-.0465; 7.8146276 2.1061306 1.7899780 -19.01226 -19.00703 -18.99522 -18.79337 -10.09616 -10.02792 -0.91603 -0.87044 -0.74533 -0.66976 -0.49069 -0.40312 -0.35027 -0.30993 -0.30370 -0.25275 -0.23171 -0.20833 -0.18570 -0.14686 -0.12148 -0.08085 -0.06877 0.02726 0.05239 0.17874 0.22564 0.30821 0.33422 0.37438 0.37987 0.39987 0.40127 0.46339 0.50391 0.70143 0.72146 0.76412 0.79169 0.84497 0.87552 0.91433 0.97550 1.00097 1.00879 1.04152 1.05323 1.06752 1.08113 1.11717 1.13300 1.16270 1.19850 1.23968 1.25191 1.28593 1.34422 1.40891 1.44239 1.48986 1.50581 1.59609 1.60230 1.66125 1.69407 1.77143 1.80333 1.85970 1.91569 1.98116 2.01869 2.06031 2.10863 2.13567 2.15997 2.18270 2.25438 2.29076 2.35891 2.40133 2.42531 2.44857 2.55019 2.55699 2.62638 2.71748 2.76166 2.83424 2.84486 2.95618 3.07273 3.07913 3.18855 3.30682 3.84851 3.96979 4.09693 4.14745 4.47147 4.54290 1-A. 3.9500 -1.8070 0.7418 4.4066 -51.0801 -45.7610 -35.9019 5.6008 2.7538 1.4177 -6.8324 -1.5133 8.3457 5.6008 2.7538 1.4177 2.2150 -6.2618 1.7291 13.3717 -9.8995 8.0685 10.0428 1.1370 1.0481 2.4622 -681.0021 -162.5216 -68.4544 10.5469 29.1033 12.3834 0.7327 13.6974 2.5777 -142.6166 -100.6276 -36.6416 7.2635 1.9615 3.2725 0 0 0 0 0 0 0 0 0 0 0 88.01899999999999 AuxInfo=1/0/N:1,8,4,11,6,7/CRV:4.1/rA:11nCHHOHOOCHHO1/rB:s1;s1;s1;s4;s1;s6;s7;s8;s8;s8;/rC:1.2834,-.2469,.6078;2.3082,.0845,.8484;.8683,-.8106,1.4643;1.3147,-.9711,-.5587;.3032,-1.0872,-.8171;.5563,.9831,.544;-.8685,.699,.737;-1.4751,.2338,-.5692;-2.5434,.3977,-.2649;-1.1962,1.0596,-1.2738;-1.1861,-.9868,-.9459; 0.000000 1.103572 0.000000 1.106220 1.803861 0.000000 1.373319 2.020241 2.077856 0.000000 1.922760 2.857729 2.366497 1.050345 0.000000 1.430338 1.992294 2.040040 2.368542 2.490552 0.000000 2.354252 3.237504 2.413384 3.038819 2.641748 1.465624 0.000000 3.037408 4.042901 3.273697 3.038863 2.229141 2.434582 1.513416 0.000000 3.977695 4.987555 4.011189 4.104248 3.257826 3.256598 1.974822 1.122857 0.000000 3.375783 4.211325 3.905976 3.307493 2.658145 2.526149 2.068937 1.120772 1.808592 0.000000 3.009934 4.071489 3.171789 2.530568 1.498223 3.022624 2.403138 1.309735 2.055023 2.072522 0.000000 C2H5O4(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 88.01899999999999 AuxInfo=1/0/N:1,8,4,11,6,7/CRV:4.1/rA:11nCHHOHOOCHHO1/rB:s1;s1;s1;s4;s1;s6;s7;s8;s8;s8;/rC:1.4753,-.1063,-.2469;2.4953,-.4119,.0434;1.3516,-.2279,-1.3394;1.2574,1.1782,.1875;.2273,1.3268,.0459;.6557,-1.1057,.3655;-.6375,-1.142,-.3233;-1.527,-.0389,.2081;-2.4863,-.4596,-.1964;-1.5161,-.2295,1.3125;-1.2458,1.1787,-.1839; 5.2142055 3.5081278 2.2801471 1 2 3 4 5 6 7 8 9 10 11 6 1 1 8 1 8 8 6 1 1 8 -0.031368754 -0.029635314 0.027259686 0.011230461 -0.000386974 0.006091308 -0.004768947 0.000197640 -0.000833032 0.008088221 0.021274845 -0.021438724 -0.003462839 -0.000830611 0.014518742 0.006126451 0.018727585 -0.025576649 0.036468354 0.025506302 0.028268501 -0.025463980 -0.074530365 -0.037282855 -0.003402046 0.033013119 0.019553627 0.001038340 0.024752215 -0.020782648 0.005514739 -0.018088442 0.010222045 0.074530365 0.023613116 8 -380.028609080 PT908.300S Tue Mar 5 15:06:12 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C H H O H O O C H H O 0.206681 0.080238 0.158636 -0.642470 0.374329 -0.358263 -0.301118 0.239575 0.002628 -0.030432 -0.729804 -1.00000 -19.00293 -18.98691 -18.92596 -18.86472 -10.09278 -10.06478 -0.90593 -0.80756 -0.76022 -0.67925 -0.47080 -0.40771 -0.32066 -0.30497 -0.27731 -0.26035 -0.21394 -0.20512 -0.16772 -0.14781 -0.10218 -0.07753 -0.06872 -0.02832 -0.01340 0.22411 0.29279 0.30956 0.33504 0.34964 0.36640 0.39138 0.40885 0.45079 0.52499 0.71126 0.72350 0.73087 0.79900 0.82800 0.84763 0.91017 0.96223 0.98641 1.01214 1.01745 1.05508 1.06996 1.08521 1.10630 1.17074 1.18975 1.22585 1.25124 1.26469 1.32725 1.36094 1.39302 1.45423 1.51990 1.54950 1.56024 1.60279 1.66047 1.73078 1.82747 1.83873 1.91252 1.95577 1.98177 1.99066 2.03205 2.06766 2.12940 2.15653 2.17476 2.25495 2.26760 2.33316 2.33983 2.36216 2.43837 2.56917 2.65165 2.69585 2.75834 2.78820 2.80081 2.83306 2.99241 3.03588 3.07423 3.15489 3.29914 3.93210 3.94114 4.17259 4.20594 4.49609 4.50386 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C H H O H O O C H H O 0.214455 0.064551 0.067112 -0.674461 0.421119 -0.331812 -0.352357 0.233775 0.014296 0.016082 -0.672760 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4138 -1.8179 -0.1472 2.3076 -44.1209 -47.8547 -38.5253 0.3866 -2.1218 0.2398 -0.6206 -4.3544 4.9750 0.3866 -2.1218 0.2398 6.5587 -1.8470 -0.6588 2.0913 -10.5288 -0.2252 1.2530 0.0813 0.2476 -1.1990 -406.7714 -234.7285 -66.0711 -1.8595 3.5375 1.1778 0.2546 4.4831 0.1828 -121.7730 -78.5464 -49.0210 0.2200 -2.1621 -0.0391 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -380.0286091 4.705E-9 3.773E-5 -0.9315389,-0.5803622,1.5119011,-0.2587132,0.1797583,-3.598058 C01 [X(C2H5O4)] 0.4481265 0.4791435 0.6276026 0.000040673 -0.000053335 -0.000026295 0.000001685 -0.000005873 -0.000000590 -0.000002203 0.000008982 -0.000009908 -0.000107139 -0.000015987 -0.000001361 0.000102527 0.000015224 0.000017447 0.000001079 0.000040051 -0.000001322 -0.000045149 -0.000004658 -0.000002331 0.000058628 -0.000075994 0.000008728 -0.000031168 0.000012290 -0.000010106 -0.000007161 0.000021429 0.000001148 -0.000011771 0.000057869 0.000024589 88.01899999999999 AuxInfo=1/0/N:1,8,4,11,6,7/CRV:4.1/rA:11nCHHOHOOCHHO1/rB:s1;s1;s1;s4;s1;s6;s7;s8;s8;s8;/rC:1.2834,-.2469,.6078;2.3082,.0845,.8484;.8683,-.8106,1.4643;1.3147,-.9711,-.5587;.3032,-1.0872,-.8171;.5563,.9831,.544;-.8685,.699,.737;-1.4751,.2338,-.5692;-2.5434,.3977,-.2649;-1.1962,1.0596,-1.2738;-1.1861,-.9868,-.9459; Gaussian 09 GINC-TEKLA2037 MNAEEM Gaussian input prepared by ASE EM64L-G09RevD.01 27 C1[X(C2H5O4)] RB3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 88.01899999999999 AuxInfo=1/0/N:1,8,4,11,6,7/CRV:4.1/rA:11nCHHOHOOCHHO1/rB:s1;s1;s1;s4;s1;s6;s7;s8;s8;s8;/rC:1.2834,-.2469,.6078;2.3082,.0845,.8484;.8683,-.8106,1.4643;1.3147,-.9711,-.5587;.3032,-1.0872,-.8171;.5563,.9831,.544;-.8685,.699,.737;-1.4751,.2338,-.5692;-2.5434,.3977,-.2649;-1.1962,1.0596,-1.2738;-1.1861,-.9868,-.9459; Gaussian input prepared by ASE Redundant internal coordinates found in file. Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 1 4 6 7 8 8 8 2 3 4 6 5 7 8 9 10 11 1.1036 1.1062 1.3733 1.4303 1.0503 1.4656 1.5134 1.1229 1.1208 1.3097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 7 9 9 10 1 1 1 1 1 1 4 6 7 8 8 8 8 8 8 3 4 6 4 6 6 5 7 8 9 10 11 10 11 11 109.4329 108.8135 102.9132 113.4221 106.3754 115.287 104.2018 108.7629 109.608 95.8886 102.4948 116.5057 107.4335 115.0831 116.8025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 6 2 3 4 1 6 6 6 1 1 1 1 1 1 6 7 7 7 4 4 4 6 6 6 7 8 8 8 5 5 5 7 7 7 8 9 10 11 -169.3682 68.5838 -54.4037 -158.7792 -43.7463 82.9115 -81.615 -163.3884 -54.0377 74.7632 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00756 0.01216 0.02927 0.06518 0.07924 0.09417 0.10652 0.11260 0.12660 0.14342 0.16243 0.18986 0.19954 0.21449 0.24335 0.25193 0.26867 0.27999 0.28269 0.30170 0.31259 0.32582 0.38534 0.46281 0.52671 0.67828 1.94285 Angle between quadratic step and forces= 43.42 degrees. 1 2 0.00028600 0.00000005 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 2.08545 2.09045 2.59520 2.70295 1.98486 2.76963 2.85994 2.12189 2.11795 2.47504 1.90996 1.89915 1.79617 1.97959 1.85660 2.01214 1.81866 1.89827 1.91302 1.67357 1.78887 2.03341 1.87507 2.00858 2.03859 -2.95603 1.19701 -0.94952 -2.77122 -0.76352 1.44708 -1.42445 -2.85167 -0.94314 1.30486 0.00000 -0.00001 -0.00002 0.00006 -0.00011 0.00004 -0.00002 0.00003 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00001 0.00013 -0.00071 0.00017 0.00002 0.00018 0.00010 -0.00023 0.00006 -0.00005 0.00009 -0.00002 -0.00010 0.00004 0.00004 0.00001 -0.00014 0.00004 -0.00010 0.00003 -0.00026 0.00009 0.00015 0.00019 0.00016 0.00029 0.00022 0.00029 0.00021 -0.00021 0.00001 -0.00028 -0.00014 -0.00002 -0.00006 0.00001 0.00013 -0.00071 0.00017 0.00002 0.00018 0.00010 -0.00023 0.00006 -0.00005 0.00009 -0.00002 -0.00010 0.00004 0.00004 0.00001 -0.00014 0.00004 -0.00010 0.00003 -0.00026 0.00009 0.00015 0.00019 0.00016 0.00029 0.00022 0.00029 0.00021 -0.00021 0.00001 -0.00028 -0.00014 2.08542 2.09039 2.59521 2.70307 1.98415 2.76980 2.85996 2.12207 2.11805 2.47481 1.91003 1.89910 1.79626 1.97956 1.85650 2.01218 1.81870 1.89828 1.91288 1.67361 1.78877 2.03344 1.87480 2.00867 2.03874 -2.95584 1.19718 -0.94924 -2.77100 -0.76323 1.44729 -1.42466 -2.85166 -0.94341 1.30472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000027 0.001076 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.623876e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 1 4 6 7 8 8 8 2 3 4 6 5 7 8 9 10 11 1.1036 1.1062 1.3733 1.4303 1.0503 1.4656 1.5134 1.1229 1.1208 1.3097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 2 3 3 4 1 1 6 7 7 7 9 9 10 1 1 1 1 1 1 4 6 7 8 8 8 8 8 8 3 4 6 4 6 6 5 7 8 9 10 11 10 11 11 109.4329 108.8135 102.9132 113.4221 106.3754 115.287 104.2018 108.7629 109.608 95.8886 102.4948 116.5057 107.4335 115.0831 116.8025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 6 2 3 4 1 6 6 1 1 1 1 1 1 6 7 7 4 4 4 6 6 6 7 8 8 5 5 5 7 7 7 8 9 10 -169.3682 68.5838 -54.4037 -158.7792 -43.7463 82.9115 -81.615 -163.3884 -54.0377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d) (6D, 7F) 100 A 100 A 100 188 100 25 25 261.2957316088 11 11 11 1.00e+00 60 F 0.000000 1.103572 0.000000 1.106220 1.803861 0.000000 1.373319 2.020241 2.077856 0.000000 1.922760 2.857729 2.366497 1.050345 0.000000 1.430338 1.992294 2.040040 2.368542 2.490552 0.000000 2.354252 3.237504 2.413384 3.038819 2.641748 1.465624 0.000000 3.037408 4.042901 3.273697 3.038863 2.229141 2.434582 1.513416 0.000000 3.977695 4.987555 4.011189 4.104248 3.257826 3.256598 1.974822 1.122857 0.000000 3.375783 4.211325 3.905976 3.307493 2.658145 2.526149 2.068937 1.120772 1.808592 0.000000 3.009934 4.071489 3.171789 2.530568 1.498223 3.022624 2.403138 1.309735 2.055023 2.072522 0.000000 C2H5O4(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 88.01899999999999 AuxInfo=1/0/N:1,8,4,11,6,7/CRV:4.1/rA:11nCHHOHOOCHHO1/rB:s1;s1;s1;s4;s1;s6;s7;s8;s8;s8;/rC:1.4753,-.1063,-.2469;2.4953,-.4119,.0434;1.3516,-.2279,-1.3394;1.2574,1.1782,.1875;.2273,1.3268,.0459;.6557,-1.1057,.3655;-.6375,-1.142,-.3233;-1.527,-.0389,.2081;-2.4863,-.4596,-.1964;-1.5161,-.2295,1.3125;-1.2458,1.1787,-.1839; 5.2142055 3.5081278 2.2801471 14 -380.028609080 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111 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=13678757. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 5.21D-15 2.78D-09 XBig12= 3.65D+01 2.56D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 5.21D-15 2.78D-09 XBig12= 5.95D+00 5.17D-01. 33 vectors produced by pass 2 Test12= 5.21D-15 2.78D-09 XBig12= 8.44D-02 6.58D-02. 33 vectors produced by pass 3 Test12= 5.21D-15 2.78D-09 XBig12= 3.03D-04 2.60D-03. 33 vectors produced by pass 4 Test12= 5.21D-15 2.78D-09 XBig12= 5.23D-07 1.16D-04. 28 vectors produced by pass 5 Test12= 5.21D-15 2.78D-09 XBig12= 3.94D-10 2.80D-06. 5 vectors produced by pass 6 Test12= 5.21D-15 2.78D-09 XBig12= 2.72D-13 7.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 198 with 36 vectors. Isotropic polarizability for W= 0.000000 41.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT182S Tue Mar 5 15:06:36 2024 -19.00293 -18.98691 -18.92596 -18.86472 -10.09278 -10.06478 -0.90593 -0.80756 -0.76022 -0.67925 -0.47080 -0.40771 -0.32066 -0.30497 -0.27731 -0.26035 -0.21394 -0.20512 -0.16772 -0.14781 -0.10218 -0.07753 -0.06872 -0.02832 -0.01340 0.22411 0.29279 0.30956 0.33504 0.34964 0.36640 0.39138 0.40885 0.45079 0.52499 0.71126 0.72350 0.73087 0.79900 0.82800 0.84763 0.91017 0.96223 0.98641 1.01214 1.01745 1.05508 1.06996 1.08521 1.10630 1.17074 1.18975 1.22585 1.25124 1.26469 1.32725 1.36094 1.39302 1.45423 1.51990 1.54950 1.56024 1.60279 1.66047 1.73078 1.82747 1.83873 1.91252 1.95577 1.98177 1.99066 2.03205 2.06766 2.12940 2.15653 2.17476 2.25495 2.26760 2.33316 2.33983 2.36216 2.43837 2.56917 2.65165 2.69585 2.75834 2.78820 2.80081 2.83306 2.99241 3.03588 3.07423 3.15489 3.29914 3.93210 3.94114 4.17259 4.20594 4.49609 4.50386 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C H H O H O O C H H O 0.214455 0.064551 0.067112 -0.674461 0.421119 -0.331813 -0.352357 0.233774 0.014296 0.016082 -0.672760 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 7 8 11 C O O O C O 0.346119 -0.253342 -0.331813 -0.352357 0.264153 -0.672760 -1.00000 55.326 1.334 36.890 0.231 -0.176 32.532 71.929 1.900 58.548 4.827 -0.926 45.962 -5.5954 -0.0008 -0.0002 0.0004 6.8376 17.0715 112.9672 184.2081 298.3449 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 112.9662 184.2056 298.3411 340.5264 419.6742 534.4768 635.2469 731.9627 818.9705 948.7995 1071.0169 1133.6144 1159.6421 1169.4428 1256.6980 1294.1867 1316.4406 1388.2517 1425.0107 1510.7163 1545.3127 1646.1500 2366.6439 2755.6342 2782.4132 2941.5170 2993.5645 4.1697 2.7272 6.5714 3.9004 3.1571 7.2918 6.6450 6.1689 6.1356 8.2722 1.0695 2.4398 1.8529 3.0645 1.7309 1.2204 1.4292 1.1757 1.1648 1.1148 1.2115 1.1338 1.0924 1.1068 1.0489 1.0634 1.0977 0.0314 0.0545 0.3446 0.2665 0.3276 1.2273 1.5799 1.9473 2.4246 4.3875 0.7228 1.8473 1.4681 2.4693 1.6106 1.2043 1.4593 1.3350 1.3936 1.4990 1.7046 1.8102 3.6049 4.9517 4.7846 5.4209 5.7958 3.1586 5.3259 47.1159 18.9624 3.5896 8.8011 3.2534 97.8796 5.9367 18.9291 96.8069 37.0153 30.0952 104.8106 205.4234 35.2432 62.7957 7.4589 56.1339 41.9565 150.6759 111.1676 1479.1913 273.1508 203.8448 136.0388 114.9577 -0.10 0.09 -0.09 -0.03 0.07 -0.35 -0.33 0.32 -0.08 -0.05 -0.01 0.24 -0.03 0.07 0.08 0.06 -0.08 -0.12 -0.07 -0.07 0.12 0.10 0.08 0.09 -0.01 0.04 0.40 0.36 0.32 0.13 0.06 -0.02 -0.25 -0.09 0.06 -0.11 -0.03 -0.03 -0.42 -0.43 0.15 -0.08 0.14 0.05 0.05 0.15 0.07 0.20 -0.04 0.11 0.05 -0.04 -0.10 0.07 -0.08 -0.06 -0.12 0.01 0.01 -0.43 -0.45 -0.12 -0.12 0.12 -0.06 0.05 -0.07 0.13 0.10 -0.16 0.08 0.40 0.22 -0.05 0.07 -0.21 0.11 -0.12 -0.42 -0.07 -0.10 -0.16 0.01 -0.02 -0.12 -0.06 -0.07 0.18 -0.10 0.04 -0.01 0.27 0.16 0.24 -0.10 0.03 0.42 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