Gaussian 16 GINC-EXP-1-13 WILLDESNOO Title ES64L-G16RevC.01 27-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 12 12 48 48 208 (5D, 7F) def2SVP 30 30 C1[X(C2Cs4O6)] C1[X(C2Cs4O6)] RPBE1PBE def2SVP FOpt # opt=(notrust,maxstep=3) freq pbe1pbe/def2svp scrf=(smd,solvent=acetonitrile) em=gd3bj 651.6395999999999 0 1 AuxInfo=1/0/N:1,2,3,4;7,8,9,10;5;6;11;12/E:2*(2,3,4);;;;/CRV:2*1.3,2.1,3.1,4.1;;;;/rA:12nC6O3O3O3Cs3Cs6C6O3O3O3Cs6Cs3/rB:s1;s1;s1;s1s2s4;s1s3s4;s6;s6s7;s6s7;s7;s1s2s3s7s8s10;s7s9s10;/rC:-1.7658,-.0005,1.1407;-2.3884,1.1182,.9577;-.52,-.0012,1.4605;-2.3891,-1.1181,.9543;-4.9315,.0029,.1574;.0397,-2.3167,-.3535;2.1155,-.0023,-1.4098;.9731,-.0041,-2.0018;2.6804,-1.1188,-1.0835;2.6803,1.116,-1.0899;.04,2.312,-.3559;4.6629,.0033,.6981;/R:/0/N:1,7,5,12,6,11,4,2,9,10,3,8/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)/CRV:1.6,2.6,3.3,4.3,5.6,6.6,7.3,8.3,9.3,10.3,11.3,12.3 g16 Output=2CO3Cs2.log nprocshared=16 mem=30GB chk=2CO3Cs2.chk # opt=(notrust,maxstep=3) freq pbe1pbe/def2svp scrf=(smd,solvent=aceto 1/8=3,9=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=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=2,74=-13,124=41/1,2,3 4//1 5/5=2,38=5,53=2/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=3,9=1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 7//1,2,3,16 1/8=3,9=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 Title Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 1 1 2 2 3 3 4 4 6 6 6 7 7 7 7 7 8 9 10 10 2 3 4 5 6 11 5 11 6 11 5 6 7 8 9 8 9 10 11 12 11 12 11 12 1.2932 1.2862 1.2932 3.3149 3.295 3.2936 2.8899 3.008 2.9941 2.994 2.8906 3.0076 3.2834 2.9894 2.9902 1.2867 1.2931 1.2931 3.2825 3.3064 2.9906 2.8919 2.9901 2.8923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 4 5 5 6 5 6 5 2 1 1 1 3 3 3 3 4 4 4 8 6 6 6 8 8 9 9 11 6 6 11 1 1 1 2 2 2 2 3 3 3 8 9 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 9 10 11 11 11 11 11 11 11 11 11 11 11 12 3 4 6 4 11 6 11 11 11 11 6 4 7 8 9 4 7 8 9 7 8 9 9 10 11 12 9 10 10 11 12 11 12 12 7 8 10 3 7 8 10 7 8 10 10 10 120.1348 119.6783 143.8676 120.1412 143.6597 112.9203 112.8351 89.259 137.9575 101.2445 138.1535 45.5196 89.8177 82.9537 108.2407 43.7353 76.584 78.1214 90.1821 111.6865 100.5808 131.2754 43.9231 143.7276 89.6522 106.4518 120.1874 120.1856 119.57 143.5128 106.3368 101.4332 127.6219 127.4013 89.8588 82.9588 108.3522 43.7321 111.768 100.6538 131.4028 76.6017 78.1052 90.2889 43.9132 45.457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 3 8 3 8 1 7 1 7 5 12 5 12 11 3 11 3 -1 -1 -2 -2 178.148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.79 177.6152 180.0147 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2 2 2 5 5 5 11 11 11 4 4 4 5 5 5 6 6 6 4 11 5 5 5 5 11 11 11 11 6 6 6 6 6 5 5 5 5 1 1 1 3 3 3 4 4 4 1 3 4 9 1 3 4 8 6 6 6 9 9 9 12 12 12 6 6 6 6 6 10 12 12 12 12 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 5 5 11 11 11 11 6 6 6 6 11 11 11 11 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 11 11 11 11 12 7 8 9 7 8 9 7 8 9 7 8 10 7 8 10 7 8 10 1 4 3 7 8 10 4 7 8 9 2 7 8 10 2 3 7 8 9 10 11 12 10 11 12 10 11 12 11 11 11 11 12 12 12 12 1 2 3 1 2 3 1 2 3 1 2 3 10 10 7 1 2 3 8 9 53.7984 31.7219 68.1224 123.5371 101.4606 137.8611 8.9603 -13.1163 23.2843 -53.927 -31.8535 -68.1722 -123.6182 -101.5447 -137.8634 -8.9629 13.1106 -23.2081 -0.4658 100.1974 -121.4996 -82.6082 -61.5013 -97.2681 -111.4373 31.5798 7.9862 50.5347 111.5861 -31.5876 -7.9833 -50.4839 -100.3538 121.4987 82.4682 61.3748 97.1812 36.0717 -8.9904 97.9576 17.1254 -27.9367 79.0113 43.713 -1.3491 105.5989 14.7711 -8.0004 29.7752 -110.8906 60.7498 46.3122 62.8522 118.8529 8.9943 1.4385 27.9364 -36.2843 -43.84 -17.3421 -98.0644 -105.6201 -79.1222 -14.7773 -29.7183 8.0014 111.0757 -103.0928 6.1651 -60.9222 -62.9504 -46.4677 -118.8645 102.9777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 224 A 208 A 348 224 654.3385888175 12 1.00e+00 60 F Berny optimization. local minimum Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00722 0.01523 0.01772 0.02069 0.02305 0.02519 0.02654 0.02715 0.02830 0.02865 0.03865 0.04653 0.05157 0.05177 0.05735 0.07874 0.07908 0.09489 0.09599 0.09895 0.10927 0.12328 0.13183 0.19047 0.36869 0.41882 0.44864 0.45643 0.45930 0.47879 Linear search 1 2 0.00007085 0.00000000 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.44385 2.43059 2.44386 6.26426 6.22673 6.22410 5.46116 5.68424 5.65812 5.65775 5.46246 5.68350 6.20480 5.64913 5.65071 2.43150 2.44363 2.44355 6.20296 6.24817 5.65148 5.46494 5.65050 5.46572 2.09675 2.08878 2.51096 2.09686 2.50733 1.97083 1.96934 1.55786 2.40781 1.76705 2.41123 0.79447 1.56762 1.44782 1.88916 0.76332 1.33664 1.36348 1.57397 1.94930 1.75547 2.29119 0.76660 2.50852 1.56473 1.85793 2.09767 2.09764 2.08689 2.50477 1.85593 1.77034 2.22742 2.22357 1.56833 1.44790 1.89110 0.76327 1.95072 1.75674 2.29341 1.33695 1.36319 1.57584 0.76643 0.79337 3.10927 2.92849 3.09997 3.14185 0.93896 0.55365 1.18896 2.15613 1.77082 2.40613 0.15639 -0.22892 0.40639 -0.94120 -0.55595 -1.18983 -2.15754 -1.77229 -2.40617 -0.15643 0.22882 -0.40506 -0.00813 1.74877 -2.12057 -1.44179 -1.07340 -1.69765 -1.94495 0.55117 0.13938 0.88200 1.94755 -0.55131 -0.13933 -0.88111 -1.75150 2.12055 1.43934 1.07119 1.69613 0.62957 -0.15691 1.70968 0.29889 -0.48759 1.37901 0.76294 -0.02355 1.84305 0.25780 -0.13963 0.51968 -1.93541 1.06028 0.80830 1.09698 2.07437 0.15698 0.02511 0.48758 -0.63328 -0.76515 -0.30268 -1.71155 -1.84342 -1.38094 -0.25791 -0.51868 0.13965 1.93864 -1.79931 0.10760 -1.06329 -1.09869 -0.81102 -2.07458 1.79730 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 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2.50740 1.97082 1.96940 1.55786 2.40784 1.76701 2.41122 0.79446 1.56762 1.44782 1.88916 0.76333 1.33664 1.36348 1.57397 1.94933 1.75551 2.29121 0.76661 2.50851 1.56471 1.85792 2.09763 2.09761 2.08695 2.50477 1.85594 1.77034 2.22739 2.22357 1.56832 1.44793 1.89108 0.76327 1.95073 1.75680 2.29340 1.33692 1.36320 1.57579 0.76644 0.79337 3.10939 2.92845 3.09999 3.14190 0.93900 0.55370 1.18901 2.15627 1.77096 2.40627 0.15646 -0.22885 0.40647 -0.94128 -0.55602 -1.18995 -2.15762 -1.77235 -2.40628 -0.15651 0.22876 -0.40517 -0.00816 1.74872 -2.12050 -1.44180 -1.07339 -1.69773 -1.94493 0.55125 0.13947 0.88208 1.94754 -0.55139 -0.13942 -0.88123 -1.75152 2.12064 1.43949 1.07133 1.69632 0.62955 -0.15699 1.70961 0.29886 -0.48767 1.37892 0.76287 -0.02367 1.84293 0.25773 -0.13972 0.51957 -1.93548 1.06022 0.80823 1.09685 2.07432 0.15705 0.02522 0.48765 -0.63304 -0.76487 -0.30244 -1.71145 -1.84328 -1.38085 -0.25783 -0.51858 0.13974 1.93863 -1.79931 0.10760 -1.06318 -1.09850 -0.81093 -2.07456 1.79725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.000376 0.000071 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.102690e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 1 1 2 2 3 3 4 4 6 6 6 7 7 7 7 7 8 9 10 10 2 3 4 5 6 11 5 11 6 11 5 6 7 8 9 8 9 10 11 12 11 12 11 12 1.2932 1.2862 1.2932 3.3149 3.295 3.2936 2.8899 3.008 2.9941 2.994 2.8906 3.0076 3.2834 2.9894 2.9902 1.2867 1.2931 1.2931 3.2825 3.3064 2.9906 2.8919 2.9901 2.8923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 4 5 5 6 5 6 5 2 1 1 1 3 3 3 3 4 4 4 8 6 6 6 8 8 9 9 11 6 6 11 1 1 1 2 2 2 2 3 3 3 8 9 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 9 10 11 11 11 11 11 11 11 11 11 11 11 12 3 4 6 4 11 6 11 11 11 11 6 4 7 8 9 4 7 8 9 7 8 9 9 10 11 12 9 10 10 11 12 11 12 12 7 8 10 3 7 8 10 7 8 10 10 10 120.1348 119.6783 143.8676 120.1412 143.6597 112.9203 112.8351 89.259 137.9575 101.2445 138.1535 45.5196 89.8177 82.9537 108.2407 43.7353 76.584 78.1214 90.1821 111.6865 100.5808 131.2754 43.9231 143.7276 89.6522 106.4518 120.1874 120.1856 119.57 143.5128 106.3368 101.4332 127.6219 127.4013 89.8588 82.9588 108.3522 43.7321 111.768 100.6538 131.4028 76.6017 78.1052 90.2889 43.9132 45.457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 3 8 3 1 7 1 5 12 5 11 3 11 -1 -1 -2 178.148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.79 177.6152 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2 2 2 5 5 5 11 11 11 4 4 4 5 5 5 6 6 6 4 11 5 5 5 5 11 11 11 11 6 6 6 6 6 5 5 5 5 1 1 1 3 3 3 4 4 4 1 3 4 9 1 3 4 8 6 6 6 9 9 9 12 12 12 6 6 6 6 6 10 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 5 5 11 11 11 11 6 6 6 6 11 11 11 11 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 11 11 11 11 7 8 9 7 8 9 7 8 9 7 8 10 7 8 10 7 8 10 1 4 3 7 8 10 4 7 8 9 2 7 8 10 2 3 7 8 9 10 11 12 10 11 12 10 11 12 11 11 11 11 12 12 12 12 1 2 3 1 2 3 1 2 3 1 2 3 10 10 7 1 2 3 8 53.7984 31.7219 68.1224 123.5371 101.4606 137.8611 8.9603 -13.1163 23.2843 -53.927 -31.8535 -68.1722 -123.6182 -101.5447 -137.8634 -8.9629 13.1106 -23.2081 -0.4658 100.1974 -121.4996 -82.6082 -61.5013 -97.2681 -111.4373 31.5798 7.9862 50.5347 111.5861 -31.5876 -7.9833 -50.4839 -100.3538 121.4987 82.4682 61.3748 97.1812 36.0717 -8.9904 97.9576 17.1254 -27.9367 79.0113 43.713 -1.3491 105.5989 14.7711 -8.0004 29.7752 -110.8906 60.7498 46.3122 62.8522 118.8529 8.9943 1.4385 27.9364 -36.2843 -43.84 -17.3421 -98.0644 -105.6201 -79.1222 -14.7773 -29.7183 8.0014 111.0757 -103.0928 6.1651 -60.9222 -62.9504 -46.4677 -118.8645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 651.6395999999999 AuxInfo=1/0/N:1,2,3,4;7,8,9,10;5;6;11;12/E:2*(2,3,4);;;;/CRV:2*1.3,2.1,3.1,4.1;;;;/rA:12nC6O3O3O3Cs3Cs6C6O3O3O3Cs6Cs3/rB:s1;s1;s1;s1s2s4;s1s3s4;s6;s6s7;s6s7;s7;s1s2s3s7s8s10;s7s9s10;/rC:-1.7658,-.0005,1.1407;-2.3884,1.1182,.9577;-.52,-.0012,1.4605;-2.3891,-1.1181,.9543;-4.9315,.0028,.1574;.0397,-2.3167,-.3535;2.1155,-.0023,-1.4097;.9731,-.0041,-2.0018;2.6804,-1.1188,-1.0835;2.6803,1.116,-1.0899;.04,2.312,-.3559;4.6629,.0033,.6981;/R:/0/N:1,7,5,12,6,11,4,2,9,10,3,8/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)/CRV:1.6,2.6,3.3,4.3,5.6,6.6,7.3,8.3,9.3,10.3,11.3,12.3 0.000000 1.293232 0.000000 1.286212 2.235382 0.000000 1.293236 2.236308 2.235458 0.000000 3.314906 2.889923 4.599962 2.890609 0.000000 3.295042 4.406020 2.994148 3.007576 5.509414 0.000000 4.644290 5.210152 3.896648 5.208148 7.219130 3.283439 0.000000 4.168586 4.617139 3.770492 4.613439 6.286989 2.989393 1.286692 0.000000 5.095772 5.904564 4.238312 5.463735 7.793540 2.990227 1.293111 2.236284 0.000000 5.098098 5.466745 4.242033 5.905021 7.793259 4.393055 1.293073 2.236231 2.234833 0.000000 3.293650 3.007973 2.993954 4.402577 5.505538 4.628684 3.282466 2.990637 4.389982 2.990118 0.000000 6.443927 7.143632 5.238647 7.145182 9.609614 5.278482 3.306388 4.572080 2.891922 2.892333 5.273744 0.000000 C2Cs4O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 651.6395999999999 AuxInfo=1/0/N:1,2,3,4;7,8,9,10;5;6;11;12/E:2*(2,3,4);;;;/CRV:2*1.3,2.1,3.1,4.1;;;;/rA:12nC6O3O3O3Cs3Cs6C6O3O3O3Cs6Cs3/rB:s1;s1;s1;s1s2s4;s1s3s4;s6;s6s7;s6s7;s7;s1s2s3s7s8s10;s7s9s10;/rC:-1.7658,.0005,-1.1407;-2.3884,-1.1182,-.9577;-.52,.0012,-1.4605;-2.3891,1.1181,-.9543;-4.9315,-.0028,-.1574;.0397,2.3167,.3535;2.1155,.0023,1.4097;.9731,.0041,2.0018;2.6804,1.1188,1.0835;2.6803,-1.116,1.0899;.04,-2.312,.3559;4.6629,-.0033,-.6981;/R:/0/N:1,7,5,12,6,11,4,2,9,10,3,8/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)/CRV:1.6,2.6,3.3,4.3,5.6,6.6,7.3,8.3,9.3,10.3,11.3,12.3 0.2793165 0.0727013 0.0620139 0 0 0 0 0 0 0 0 0 0 0 0 651.6395999999999 AuxInfo=1/0/N:1,2,3,4;7,8,9,10;5;6;11;12/E:2*(2,3,4);;;;/CRV:2*1.3,2.1,3.1,4.1;;;;/rA:12nC6O3O3O3Cs3Cs6C6O3O3O3Cs6Cs3/rB:s1;s1;s1;s1s2s4;s1s3s4;s6;s6s7;s6s7;s7;s1s2s3s7s8s10;s7s9s10;/rC:-1.7658,-.0005,1.1407;-2.3884,1.1182,.9577;-.52,-.0012,1.4605;-2.3891,-1.1181,.9543;-4.9315,.0028,.1574;.0397,-2.3167,-.3535;2.1155,-.0023,-1.4097;.9731,-.0041,-2.0018;2.6804,-1.1188,-1.0835;2.6803,1.116,-1.0899;.04,2.312,-.3559;4.6629,.0033,.6981;/R:/0/N:1,7,5,12,6,11,4,2,9,10,3,8/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)/CRV:1.6,2.6,3.3,4.3,5.6,6.6,7.3,8.3,9.3,10.3,11.3,12.3 0.000000 1.293232 0.000000 1.286212 2.235382 0.000000 1.293236 2.236308 2.235458 0.000000 3.314906 2.889923 4.599962 2.890609 0.000000 3.295042 4.406020 2.994148 3.007576 5.509414 0.000000 4.644290 5.210152 3.896648 5.208148 7.219130 3.283439 0.000000 4.168586 4.617139 3.770492 4.613439 6.286989 2.989393 1.286692 0.000000 5.095772 5.904564 4.238312 5.463735 7.793540 2.990227 1.293111 2.236284 0.000000 5.098098 5.466745 4.242033 5.905021 7.793259 4.393055 1.293073 2.236231 2.234833 0.000000 3.293650 3.007973 2.993954 4.402577 5.505538 4.628684 3.282466 2.990637 4.389982 2.990118 0.000000 6.443927 7.143632 5.238647 7.145182 9.609614 5.278482 3.306388 4.572080 2.891922 2.892333 5.273744 0.000000 C2Cs4O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 651.6395999999999 AuxInfo=1/0/N:1,2,3,4;7,8,9,10;5;6;11;12/E:2*(2,3,4);;;;/CRV:2*1.3,2.1,3.1,4.1;;;;/rA:12nC6O3O3O3Cs3Cs6C6O3O3O3Cs6Cs3/rB:s1;s1;s1;s1s2s4;s1s3s4;s6;s6s7;s6s7;s7;s1s2s3s7s8s10;s7s9s10;/rC:-1.7658,.0005,-1.1407;-2.3884,-1.1182,-.9577;-.52,.0012,-1.4605;-2.3891,1.1181,-.9543;-4.9315,-.0028,-.1574;.0397,2.3167,.3535;2.1155,.0023,1.4097;.9731,.0041,2.0018;2.6804,1.1188,1.0835;2.6803,-1.116,1.0899;.04,-2.312,.3559;4.6629,-.0033,-.6981;/R:/0/N:1,7,5,12,6,11,4,2,9,10,3,8/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)/CRV:1.6,2.6,3.3,4.3,5.6,6.6,7.3,8.3,9.3,10.3,11.3,12.3 0.2793165 0.0727013 0.0620139 13 -607.662668547 PT180.600S 2024-04-27T12:24:46.000 -19.08976 -19.08966 -19.08929 -19.08920 -19.08900 -19.08854 -10.27922 -10.27883 -1.01442 -1.01350 -1.00454 -1.00047 -0.98929 -0.98423 -0.87647 -0.87602 -0.87489 -0.87394 -0.48455 -0.48442 -0.48371 -0.48350 -0.48125 -0.48093 -0.46958 -0.46791 -0.46560 -0.46547 -0.46049 -0.45823 -0.42961 -0.42478 -0.37656 -0.37588 -0.37522 -0.37340 -0.36925 -0.36818 -0.22684 -0.22511 -0.22221 -0.22076 -0.21254 -0.21145 -0.20939 -0.20881 -0.16682 -0.16467 -0.00871 -0.00120 0.00523 0.01113 0.01689 0.02589 0.02595 0.03204 0.03685 0.03825 0.03870 0.04140 0.04721 0.04801 0.04960 0.05383 0.05591 0.05957 0.06420 0.06797 0.07873 0.07943 0.08226 0.08430 0.08985 0.09195 0.10355 0.11159 0.11358 0.11630 0.11996 0.12287 0.12427 0.12584 0.12796 0.13070 0.13242 0.14016 0.15057 0.15067 0.16246 0.17021 0.21477 0.21566 0.21748 0.21888 0.22462 0.22903 0.23087 0.23502 0.23595 0.23911 0.23918 0.24165 0.24449 0.24795 0.24925 0.25086 0.25777 0.26290 0.26299 0.27374 0.32729 0.33974 0.34853 0.35844 0.36180 0.36656 0.37611 0.38688 0.44375 0.45674 0.46506 0.47078 0.49752 0.51472 0.54156 0.55195 0.55804 0.56029 0.56368 0.57472 0.59600 0.61780 0.63699 0.64327 0.73231 0.73398 0.73586 0.74514 0.76495 0.83795 1.10707 1.10749 1.12284 1.12614 1.13463 1.14640 1.18182 1.19396 1.23692 1.24367 1.24872 1.29676 1.32177 1.34673 1.35269 1.36020 1.38015 1.40853 1.45088 1.46039 1.67263 1.67383 1.67595 1.68159 1.68861 1.69862 1.70211 1.70577 2.11992 2.12314 2.12801 2.12941 2.13152 2.13767 2.74756 2.74905 2.75100 2.75341 2.75588 2.75916 2.76600 2.76899 2.76988 2.77258 2.77486 2.77801 2.84848 2.84925 2.93329 2.94254 3.25617 3.25740 3.26357 3.26526 3.35779 3.35917 3.36049 3.36375 3.61393 3.63296 3.77805 3.78354 3.78840 3.79016 19.97180 19.97732 20.00709 20.04387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C O O O Cs Cs C O O O Cs Cs 0.303475 -0.538888 -0.520718 -0.538859 0.757703 0.534179 0.306157 -0.524602 -0.537909 -0.537869 0.534389 0.762941 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4584 -0.0303 -2.9448 4.5424 -11.2903 -103.2212 -145.9198 -0.0297 -41.4841 -0.0168 75.5201 -16.4108 -59.1094 -0.0297 -41.4841 -0.0168 -115.2399 0.0472 -32.4936 -6.2490 -0.6521 -92.3509 -11.8018 -0.0171 6.9074 0.1103 -2712.3524 -1380.3876 -841.3487 -0.1831 -544.6369 -0.2805 -0.1476 -250.0940 -0.1212 -1436.3858 -1207.0069 -406.7538 0.2575 -130.7588 0.0026 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -607.6626685 4.603E-9 1.157E-5 56.1473696,-12.2010009,-43.9463688,0.0221025,30.8423857,-0.0125196 C01 [X(C2Cs4O6)] -1.3606508 0.0119196 1.1585777 -0.000009467 0.000001574 -0.000019206 0.000008800 -0.000002267 0.000004224 0.000005073 -0.000010798 0.000000414 0.000009493 0.000009194 0.000012341 -0.000002228 -0.000008426 0.000004492 -0.000000705 0.000020758 0.000006728 -0.000022252 -0.000015737 -0.000014790 0.000026423 0.000004058 0.000014464 -0.000018080 -0.000013548 -0.000010257 -0.000000400 0.000020740 0.000001867 -0.000004173 -0.000010491 -0.000006212 0.000007514 0.000004943 0.000005936 651.6395999999999 AuxInfo=1/0/N:1,2,3,4;7,8,9,10;5;6;11;12/E:2*(2,3,4);;;;/CRV:2*1.3,2.1,3.1,4.1;;;;/rA:12nC6O3O3O3Cs3Cs6C6O3O3O3Cs6Cs3/rB:s1;s1;s1;s1s2s4;s1s3s4;s6;s6s7;s6s7;s7;s1s2s3s7s8s10;s7s9s10;/rC:-1.7658,-.0005,1.1407;-2.3884,1.1182,.9577;-.52,-.0012,1.4605;-2.3891,-1.1181,.9543;-4.9315,.0028,.1574;.0397,-2.3167,-.3535;2.1155,-.0023,-1.4097;.9731,-.0041,-2.0018;2.6804,-1.1188,-1.0835;2.6803,1.116,-1.0899;.04,2.312,-.3559;4.6629,.0033,.6981;/R:/0/N:1,7,5,12,6,11,4,2,9,10,3,8/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)/CRV:1.6,2.6,3.3,4.3,5.6,6.6,7.3,8.3,9.3,10.3,11.3,12.3 Gaussian 16 GINC-EXP-1-13 WILLDESNOO Title ES64L-G16RevC.01 30 C1[X(C2Cs4O6)] RPBE1PBE def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 651.6395999999999 AuxInfo=1/0/N:1,2,3,4;7,8,9,10;5;6;11;12/E:2*(2,3,4);;;;/CRV:2*1.3,2.1,3.1,4.1;;;;/rA:12nC6O3O3O3Cs3Cs6C6O3O3O3Cs6Cs3/rB:s1;s1;s1;s1s2s4;s1s3s4;s6;s6s7;s6s7;s7;s1s2s3s7s8s10;s7s9s10;/rC:-1.7658,-.0005,1.1407;-2.3884,1.1182,.9577;-.52,-.0012,1.4605;-2.3891,-1.1181,.9543;-4.9315,.0028,.1574;.0397,-2.3167,-.3535;2.1155,-.0023,-1.4097;.9731,-.0041,-2.0018;2.6804,-1.1188,-1.0835;2.6803,1.116,-1.0899;.04,2.312,-.3559;4.6629,.0033,.6981;/R:/0/N:1,7,5,12,6,11,4,2,9,10,3,8/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)/CRV:1.6,2.6,3.3,4.3,5.6,6.6,7.3,8.3,9.3,10.3,11.3,12.3 Title Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 1 1 2 2 3 3 4 4 6 6 6 7 7 7 7 7 8 9 10 10 2 3 4 5 6 11 5 11 6 11 5 6 7 8 9 8 9 10 11 12 11 12 11 12 1.2932 1.2862 1.2932 3.3149 3.295 3.2936 2.8899 3.008 2.9941 2.994 2.8906 3.0076 3.2834 2.9894 2.9902 1.2867 1.2931 1.2931 3.2825 3.3064 2.9906 2.8919 2.9901 2.8923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 4 5 5 6 5 6 5 2 1 1 1 3 3 3 3 4 4 4 8 6 6 6 8 8 9 9 11 6 6 11 1 1 1 2 2 2 2 3 3 3 8 9 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 9 10 11 11 11 11 11 11 11 11 11 11 11 12 3 4 6 4 11 6 11 11 11 11 6 4 7 8 9 4 7 8 9 7 8 9 9 10 11 12 9 10 10 11 12 11 12 12 7 8 10 3 7 8 10 7 8 10 10 10 120.1348 119.6783 143.8676 120.1412 143.6597 112.9203 112.8351 89.259 137.9575 101.2445 138.1535 45.5196 89.8177 82.9537 108.2407 43.7353 76.584 78.1214 90.1821 111.6865 100.5808 131.2754 43.9231 143.7276 89.6522 106.4518 120.1874 120.1856 119.57 143.5128 106.3368 101.4332 127.6219 127.4013 89.8588 82.9588 108.3522 43.7321 111.768 100.6538 131.4028 76.6017 78.1052 90.2889 43.9132 45.457 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 A49 A50 3 8 3 8 1 7 1 7 5 12 5 12 11 3 11 3 -1 -1 -2 -2 178.148 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.79 177.6152 180.0147 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2 2 2 5 5 5 11 11 11 4 4 4 5 5 5 6 6 6 4 11 5 5 5 5 11 11 11 11 6 6 6 6 6 5 5 5 5 1 1 1 3 3 3 4 4 4 1 3 4 9 1 3 4 8 6 6 6 9 9 9 12 12 12 6 6 6 6 6 10 12 12 12 12 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 5 5 11 11 11 11 6 6 6 6 11 11 11 11 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 11 11 11 11 12 7 8 9 7 8 9 7 8 9 7 8 10 7 8 10 7 8 10 1 4 3 7 8 10 4 7 8 9 2 7 8 10 2 3 7 8 9 10 11 12 10 11 12 10 11 12 11 11 11 11 12 12 12 12 1 2 3 1 2 3 1 2 3 1 2 3 10 10 7 1 2 3 8 9 53.7984 31.7219 68.1224 123.5371 101.4606 137.8611 8.9603 -13.1163 23.2843 -53.927 -31.8535 -68.1722 -123.6182 -101.5447 -137.8634 -8.9629 13.1106 -23.2081 -0.4658 100.1974 -121.4996 -82.6082 -61.5013 -97.2681 -111.4373 31.5798 7.9862 50.5347 111.5861 -31.5876 -7.9833 -50.4839 -100.3538 121.4987 82.4682 61.3748 97.1812 36.0717 -8.9904 97.9576 17.1254 -27.9367 79.0113 43.713 -1.3491 105.5989 14.7711 -8.0004 29.7752 -110.8906 60.7498 46.3122 62.8522 118.8529 8.9943 1.4385 27.9364 -36.2843 -43.84 -17.3421 -98.0644 -105.6201 -79.1222 -14.7773 -29.7183 8.0014 111.0757 -103.0928 6.1651 -60.9222 -62.9504 -46.4677 -118.8645 102.9777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00042 0.00046 0.00121 0.00131 0.00189 0.00304 0.00495 0.00512 0.00731 0.00773 0.00811 0.00854 0.00876 0.00905 0.00960 0.01064 0.01194 0.01223 0.06155 0.06674 0.10147 0.10604 0.17195 0.17622 0.26487 0.26917 0.27143 0.28913 0.38743 0.41241 Angle between quadratic step and forces= 70.56 degrees. 1 2 3 0.00184457 0.00000283 0.00000000 0.00000446 0.00000184 0.00000184 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.44385 2.43059 2.44386 6.26426 6.22673 6.22410 5.46116 5.68424 5.65812 5.65775 5.46246 5.68350 6.20480 5.64913 5.65071 2.43150 2.44363 2.44355 6.20296 6.24817 5.65148 5.46494 5.65050 5.46572 2.09675 2.08878 2.51096 2.09686 2.50733 1.97083 1.96934 1.55786 2.40781 1.76705 2.41123 0.79447 1.56762 1.44782 1.88916 0.76332 1.33664 1.36348 1.57397 1.94930 1.75547 2.29119 0.76660 2.50852 1.56473 1.85793 2.09767 2.09764 2.08689 2.50477 1.85593 1.77034 2.22742 2.22357 1.56833 1.44790 1.89110 0.76327 1.95072 1.75674 2.29341 1.33695 1.36319 1.57584 0.76643 0.79337 3.10927 2.92849 3.09997 3.14185 0.93896 0.55365 1.18896 2.15613 1.77082 2.40613 0.15639 -0.22892 0.40639 -0.94120 -0.55595 -1.18983 -2.15754 -1.77229 -2.40617 -0.15643 0.22882 -0.40506 -0.00813 1.74877 -2.12057 -1.44179 -1.07340 -1.69765 -1.94495 0.55117 0.13938 0.88200 1.94755 -0.55131 -0.13933 -0.88111 -1.75150 2.12055 1.43934 1.07119 1.69613 0.62957 -0.15691 1.70968 0.29889 -0.48759 1.37901 0.76294 -0.02355 1.84305 0.25780 -0.13963 0.51968 -1.93541 1.06028 0.80830 1.09698 2.07437 0.15698 0.02511 0.48758 -0.63328 -0.76515 -0.30268 -1.71155 -1.84342 -1.38094 -0.25791 -0.51868 0.13965 1.93864 -1.79931 0.10760 -1.06329 -1.09869 -0.81102 -2.07458 1.79730 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 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0.14080 1.93773 -1.79867 0.10775 -1.06078 -1.09699 -0.80895 -2.07431 1.79754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.008327 0.001844 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.232256e-07 def2SVP (5D, 7F) 224 A 208 A 208 348 224 48 48 654.3385888175 12 12 12 1.00e+00 60 F 0.000000 1.293232 0.000000 1.286212 2.235382 0.000000 1.293236 2.236308 2.235458 0.000000 3.314906 2.889923 4.599962 2.890609 0.000000 3.295042 4.406020 2.994148 3.007576 5.509414 0.000000 4.644290 5.210152 3.896648 5.208148 7.219130 3.283439 0.000000 4.168586 4.617139 3.770492 4.613439 6.286989 2.989393 1.286692 0.000000 5.095772 5.904564 4.238312 5.463735 7.793540 2.990227 1.293111 2.236284 0.000000 5.098098 5.466745 4.242033 5.905021 7.793259 4.393055 1.293073 2.236231 2.234833 0.000000 3.293650 3.007973 2.993954 4.402577 5.505538 4.628684 3.282466 2.990637 4.389982 2.990118 0.000000 6.443927 7.143632 5.238647 7.145182 9.609614 5.278482 3.306388 4.572080 2.891922 2.892333 5.273744 0.000000 C2Cs4O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 651.6395999999999 AuxInfo=1/0/N:1,2,3,4;7,8,9,10;5;6;11;12/E:2*(2,3,4);;;;/CRV:2*1.3,2.1,3.1,4.1;;;;/rA:12nC6O3O3O3Cs3Cs6C6O3O3O3Cs6Cs3/rB:s1;s1;s1;s1s2s4;s1s3s4;s6;s6s7;s6s7;s7;s1s2s3s7s8s10;s7s9s10;/rC:-1.7658,.0005,-1.1407;-2.3884,-1.1182,-.9577;-.52,.0012,-1.4605;-2.3891,1.1181,-.9543;-4.9315,-.0028,-.1574;.0397,2.3167,.3535;2.1155,.0023,1.4097;.9731,.0041,2.0018;2.6804,1.1188,1.0835;2.6803,-1.116,1.0899;.04,-2.312,.3559;4.6629,-.0033,-.6981;/R:/0/N:1,7,5,12,6,11,4,2,9,10,3,8/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)/CRV:1.6,2.6,3.3,4.3,5.6,6.6,7.3,8.3,9.3,10.3,11.3,12.3 0.2793165 0.0727013 0.0620139 1 -607.662668547 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Keep R1 ints in memory in canonical form, NReq=253080001. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.97D-14 2.56D-09 XBig12= 1.00D+02 2.69D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.97D-14 2.56D-09 XBig12= 2.27D+01 1.73D+00. 36 vectors produced by pass 2 Test12= 1.97D-14 2.56D-09 XBig12= 4.15D-01 9.25D-02. 36 vectors produced by pass 3 Test12= 1.97D-14 2.56D-09 XBig12= 9.85D-03 2.04D-02. 36 vectors produced by pass 4 Test12= 1.97D-14 2.56D-09 XBig12= 4.39D-05 7.41D-04. 36 vectors produced by pass 5 Test12= 1.97D-14 2.56D-09 XBig12= 1.18D-07 5.24D-05. 21 vectors produced by pass 6 Test12= 1.97D-14 2.56D-09 XBig12= 3.00D-10 2.40D-06. 5 vectors produced by pass 7 Test12= 1.97D-14 2.56D-09 XBig12= 5.44D-13 1.02D-07. 1 vectors produced by pass 8 Test12= 1.97D-14 2.56D-09 XBig12= 1.04D-15 6.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 243 with 39 vectors. Isotropic polarizability for W= 0.000000 172.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1023.800S 2024-04-27T12:25:52.000 -19.08976 -19.08966 -19.08930 -19.08920 -19.08900 -19.08854 -10.27922 -10.27883 -1.01442 -1.01350 -1.00454 -1.00047 -0.98929 -0.98423 -0.87647 -0.87602 -0.87489 -0.87394 -0.48455 -0.48442 -0.48371 -0.48350 -0.48125 -0.48093 -0.46958 -0.46791 -0.46560 -0.46547 -0.46049 -0.45823 -0.42961 -0.42478 -0.37656 -0.37588 -0.37522 -0.37340 -0.36925 -0.36818 -0.22684 -0.22511 -0.22221 -0.22076 -0.21254 -0.21145 -0.20939 -0.20881 -0.16682 -0.16467 -0.00871 -0.00120 0.00523 0.01113 0.01689 0.02589 0.02595 0.03204 0.03685 0.03825 0.03870 0.04140 0.04721 0.04801 0.04960 0.05383 0.05591 0.05957 0.06420 0.06797 0.07873 0.07943 0.08226 0.08430 0.08985 0.09195 0.10355 0.11159 0.11358 0.11630 0.11996 0.12287 0.12427 0.12584 0.12796 0.13070 0.13242 0.14016 0.15057 0.15067 0.16246 0.17021 0.21477 0.21566 0.21748 0.21888 0.22462 0.22903 0.23087 0.23502 0.23595 0.23911 0.23918 0.24165 0.24449 0.24795 0.24925 0.25086 0.25777 0.26290 0.26299 0.27374 0.32729 0.33974 0.34853 0.35844 0.36180 0.36656 0.37611 0.38688 0.44375 0.45674 0.46506 0.47078 0.49752 0.51472 0.54156 0.55195 0.55804 0.56029 0.56368 0.57472 0.59600 0.61780 0.63699 0.64327 0.73231 0.73398 0.73586 0.74514 0.76495 0.83795 1.10707 1.10749 1.12284 1.12614 1.13463 1.14640 1.18182 1.19396 1.23692 1.24367 1.24872 1.29676 1.32177 1.34673 1.35269 1.36020 1.38015 1.40853 1.45088 1.46039 1.67263 1.67383 1.67595 1.68159 1.68861 1.69862 1.70211 1.70577 2.11992 2.12314 2.12801 2.12941 2.13152 2.13767 2.74756 2.74905 2.75100 2.75341 2.75588 2.75916 2.76600 2.76899 2.76988 2.77258 2.77486 2.77801 2.84848 2.84925 2.93329 2.94254 3.25617 3.25740 3.26357 3.26526 3.35779 3.35917 3.36049 3.36375 3.61393 3.63296 3.77805 3.78354 3.78840 3.79016 19.97180 19.97732 20.00709 20.04387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C O O O Cs Cs C O O O Cs Cs 0.303475 -0.538888 -0.520719 -0.538859 0.757703 0.534179 0.306157 -0.524602 -0.537909 -0.537869 0.534390 0.762941 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C O O O Cs Cs C O O O Cs Cs 0.303475 -0.538888 -0.520719 -0.538859 0.757703 0.534179 0.306157 -0.524602 -0.537909 -0.537869 0.534390 0.762941 0.00000 193.541 -0.020 181.410 -12.709 -0.012 141.487 188.222 -0.022 183.754 -13.877 -0.014 146.145 -18.8370 -4.6114 -0.0002 0.0006 0.0007 6.8988 10.0573 14.4132 14.9962 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3731 9.9461 14.3820 16.8720 27.0694 51.7613 76.4339 101.8973 106.9398 118.1809 125.1462 129.0571 137.1255 153.4718 155.1479 162.9420 173.9012 190.6721 696.3552 698.2259 699.1390 702.2049 892.0088 895.0147 1091.3688 1092.8287 1464.3701 1470.6992 1490.7078 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