Gaussian 16 GINC-A4 ERMJ26 Carbene Fragmented ES64L-G16RevC.01 19-May-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 32 32 58 58 272 (6D, 7F) 6-31G(d) 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] RB3LYP 6-31G(d) FOpt # opt=calcfc freq rb3lyp/6-31G(d) em=gd3 200.14859999999993 0 1 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.238,3.3119,-.773;2.0515,3.8825,.7242;-.1575,3.1296,1.2724;.2218,3.4533,-1.8239;3.0323,3.1749,.5512;3.5644,2.8275,-.8258;3.7448,2.4768,1.6922;3.4835,1.2971,-1.032;4.6133,3.1513,-.8891;2.9871,3.3625,-1.5846;3.6337,.95,1.4787;4.8039,2.772,1.692;3.2948,2.7836,2.6406;4.1863,.5154,.1018;3.929,1.0319,-1.998;2.4279,1.0097,-1.0807;4.1675,.423,2.2782;2.5779,.6674,1.5541;5.256,.773,.0745;4.0529,-.985,-.0921;5.1737,-1.8074,-.2526;2.7837,-1.5827,-.1066;5.03,-3.1876,-.4228;6.168,-1.3655,-.2445;2.6308,-2.9586,-.2755;1.9051,-.96,.0091;3.7597,-3.7676,-.4344;5.9132,-3.8091,-.5465;1.6304,-3.3814,-.285;3.6497,-4.8405,-.5672;-.8144,3.0246,.4127;-1.8516,3.3342,.5219; g16 Output=Unc_TS2_Conf1_3_Fragmented_Carbene.log nprocshared=16 mem=32GB # opt=calcfc freq rb3lyp/6-31G(d) em=gd3 1/10=4,18=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=2,25=1,30=1,71=2,74=-5,116=1,124=31,140=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 1/10=4,18=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=2,25=1,30=1,71=1,74=-5,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=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 Carbene Fragmented Add virtual bond connecting atoms H3 and O2 Dist= 4.53D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 5 5 6 6 6 7 7 7 8 8 8 11 11 11 14 14 20 20 21 21 22 22 23 23 25 25 27 31 4 31 3 5 31 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 27 29 30 32 1.1557 1.3493 2.3973 1.2217 1.0871 1.5165 1.5155 1.5464 1.0996 1.0933 1.5457 1.0994 1.0937 1.5461 1.0964 1.0951 1.5459 1.0963 1.0956 1.1006 1.5188 1.3994 1.403 1.3981 1.0881 1.3946 1.0831 1.3964 1.0871 1.3979 1.0862 1.0866 1.0879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 2 2 2 6 5 5 5 8 8 9 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 14 14 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 3 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 5 31 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 3 32 32 126.1743 113.9761 122.8804 122.5177 114.406 109.2326 108.6331 109.4481 109.4912 111.352 108.6378 108.4909 109.2096 109.2863 109.537 111.5495 108.7378 112.2596 109.6093 108.4245 109.8223 109.7641 106.8016 112.0245 109.8174 108.3339 109.9064 109.4672 107.1566 110.3987 107.7785 111.4679 107.6787 111.0976 108.2609 121.662 120.1084 118.2287 120.7828 119.4956 119.7215 121.381 119.195 119.4227 120.3031 119.6492 120.0477 119.7478 119.0837 121.1681 119.5567 120.2114 120.2319 114.5948 115.7771 117.9879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A57 A58 4 4 1 1 31 31 2 2 -1 -2 183.3981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.6493 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 5 3 3 2 2 32 2 2 2 7 7 7 2 2 2 6 6 6 5 5 5 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 11 11 19 19 14 14 22 22 14 14 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 3 5 5 31 31 31 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 31 6 7 1 32 1 8 9 10 8 9 10 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 -96.0179 101.793 -72.8346 1.3406 -140.367 141.7076 -117.9202 122.702 4.23 57.1062 -62.2717 179.2564 117.0362 -123.6279 -4.7903 -58.0104 61.3256 -179.8369 -53.8591 -176.189 67.5718 64.9863 -57.3436 -173.5827 -174.8572 62.813 -53.4262 55.9699 178.3942 -64.8789 -63.1603 59.264 175.9909 176.4013 -61.1744 55.5525 53.9666 -63.3874 177.9474 176.1756 58.8216 -59.8436 -66.694 175.9519 57.2868 -55.18 62.2356 -179.3739 -177.5537 -60.1381 58.2524 65.0106 -177.5738 -59.1833 119.0773 -61.2652 -117.3376 62.3198 0.7009 -179.6416 179.6611 -0.3328 -0.0026 -179.9965 -179.6545 0.7722 0.0146 -179.5587 -0.024 179.9606 179.9699 -0.0455 -0.0001 -179.7488 179.5723 -0.1765 0.0385 179.9773 -179.946 -0.0072 -0.0265 -179.9654 179.7169 -0.222 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 272 A 272 A 512 272 1022.5177526958 32 1.00e+00 60 F Berny optimization. local minimum Step number 19 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00286 0.00337 0.00374 0.00417 0.00580 0.00743 0.01425 0.01477 0.01644 0.01723 0.01756 0.01834 0.01934 0.02224 0.02404 0.02474 0.02662 0.02747 0.02839 0.03403 0.03703 0.03990 0.04151 0.04209 0.04645 0.04766 0.05056 0.05291 0.05412 0.06090 0.06266 0.06847 0.07144 0.07633 0.07867 0.07961 0.08293 0.09400 0.10118 0.11226 0.11410 0.11932 0.12346 0.12585 0.12919 0.13245 0.16030 0.17027 0.17489 0.18076 0.19247 0.19396 0.19492 0.20044 0.21203 0.22320 0.24109 0.24213 0.25221 0.27063 0.28111 0.29116 0.29399 0.31673 0.32987 0.33027 0.33110 0.33210 0.33477 0.34034 0.34298 0.34510 0.34782 0.35570 0.35662 0.35906 0.36026 0.36189 0.36318 0.37232 0.41826 0.42539 0.47115 0.47178 0.48862 0.51062 0.79812 0.86427 1.48562 -2.28115433e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.22142 2.47971 4.53637 2.30520 2.04892 2.86974 2.87235 2.91809 2.07937 2.06651 2.91753 2.07949 2.06626 2.91911 2.07103 2.07106 2.91888 2.07114 2.06977 2.08007 2.86999 2.64521 2.65298 2.63911 2.05625 2.63534 2.05441 2.63630 2.05420 2.64017 2.05421 2.05370 2.04600 2.03027 2.17470 2.13817 2.14439 1.99994 1.92519 1.88966 1.90108 1.90521 1.95185 1.88950 1.93709 1.88155 1.90361 1.90390 1.94718 1.88872 1.95329 1.91609 1.90152 1.91627 1.90943 1.86506 1.96001 1.91497 1.90262 1.91638 1.90649 1.86064 1.92896 1.87435 1.94989 1.87541 1.94714 1.88445 2.10730 2.10957 2.06632 2.11256 2.08276 2.08786 2.10693 2.09063 2.08563 2.09525 2.09050 2.09744 2.09993 2.08810 2.09516 2.08539 2.09910 2.09870 2.05362 2.10014 2.12924 3.13093 3.15612 -0.88586 2.37116 -0.72871 -0.17606 2.98609 3.12103 -2.16479 2.03471 -0.01634 0.93827 -1.14541 3.08672 2.18308 -2.01603 0.03096 -0.91982 1.16425 -3.07195 -0.95281 -3.08531 1.16100 1.12141 -1.01109 -3.04797 -3.07135 1.07933 -0.95754 0.91258 3.04900 -1.20263 -1.15805 0.97837 3.00992 3.03946 -1.10730 0.92425 0.96923 -1.07151 -3.13479 3.10162 1.06088 -1.00240 -1.14000 3.10245 1.03917 -0.94760 1.09249 -3.12833 -3.08322 -1.04313 1.01923 1.16539 -3.07770 -1.01534 2.06120 -1.08025 -2.05296 1.08877 0.00397 -3.13749 -3.14131 -0.00001 0.00015 3.14145 3.14108 0.00013 -0.00037 -3.14133 0.00015 3.14139 -3.14115 0.00009 0.00031 -3.14052 3.14126 0.00044 -0.00021 3.14105 -3.14145 -0.00019 -0.00001 -3.14127 3.14081 -0.00045 -0.00004 0.00004 -0.00001 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 -0.00002 -0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00003 0.00000 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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00070 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00029 -0.00038 0.00004 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0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -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 -0.00001 -0.00001 0.00032 0.00001 -0.00001 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 -0.00001 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 -0.00010 -0.00034 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00007 0.00004 -0.00002 0.00001 0.00017 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-0.00003 -0.00005 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 2.22140 2.47972 4.53739 2.30520 2.04891 2.86974 2.87235 2.91810 2.07937 2.06652 2.91752 2.07949 2.06626 2.91911 2.07104 2.07103 2.91888 2.07114 2.06976 2.08007 2.86999 2.64521 2.65298 2.63911 2.05625 2.63534 2.05440 2.63630 2.05420 2.64018 2.05421 2.05370 2.04600 2.03047 2.17398 2.13822 2.14438 1.99991 1.92522 1.88964 1.90108 1.90520 1.95186 1.88949 1.93710 1.88155 1.90361 1.90388 1.94719 1.88872 1.95329 1.91607 1.90153 1.91626 1.90942 1.86509 1.95998 1.91496 1.90265 1.91638 1.90648 1.86064 1.92896 1.87438 1.94985 1.87541 1.94715 1.88446 2.10732 2.10955 2.06632 2.11256 2.08276 2.08787 2.10693 2.09062 2.08564 2.09525 2.09050 2.09744 2.09992 2.08810 2.09517 2.08539 2.09910 2.09870 2.05360 2.10016 2.12925 3.13096 3.15607 -0.88640 2.37155 -0.72838 -0.17529 2.98697 3.12092 -2.16486 2.03465 -0.01638 0.93824 -1.14543 3.08672 2.18309 -2.01604 0.03095 -0.91986 1.16419 -3.07200 -0.95277 -3.08525 1.16103 1.12143 -1.01104 -3.04795 -3.07134 1.07937 -0.95754 0.91265 3.04906 -1.20255 -1.15797 0.97844 3.01001 3.03955 -1.10722 0.92435 0.96921 -1.07154 -3.13482 3.10158 1.06083 -1.00245 -1.14002 3.10241 1.03913 -0.94764 1.09248 -3.12832 -3.08324 -1.04312 1.01926 1.16537 -3.07770 -1.01532 2.06110 -1.08033 -2.05310 1.08867 0.00385 -3.13757 -3.14128 0.00002 0.00015 3.14144 3.14105 0.00009 -0.00037 -3.14134 0.00015 3.14139 -3.14115 0.00009 0.00031 -3.14052 3.14128 0.00045 -0.00022 3.14105 -3.14145 -0.00019 -0.00001 -3.14127 3.14081 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.001663 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.098824e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 5 5 6 6 6 7 7 7 8 8 8 11 11 11 14 14 20 20 21 21 22 22 23 23 25 25 27 31 4 31 3 5 31 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 27 29 30 32 1.1755 1.3122 2.4005 1.2199 1.0842 1.5186 1.52 1.5442 1.1004 1.0936 1.5439 1.1004 1.0934 1.5447 1.0959 1.096 1.5446 1.096 1.0953 1.1007 1.5187 1.3998 1.4039 1.3966 1.0881 1.3946 1.0871 1.3951 1.087 1.3971 1.087 1.0868 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 2 2 2 6 5 5 5 8 8 9 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 14 14 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 3 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 5 31 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 3 32 32 116.3259 124.6011 122.5084 122.8644 114.5884 110.3054 108.2694 108.9237 109.1606 111.833 108.2606 110.9871 107.8049 109.0689 109.0856 111.5651 108.2158 111.9151 109.7837 108.9489 109.7943 109.4025 106.8603 112.3003 109.7195 109.0123 109.8004 109.2337 106.6066 110.5215 107.3926 111.7205 107.4529 111.563 107.9711 120.7396 120.8693 118.3912 121.0408 119.3334 119.6257 120.718 119.7845 119.4975 120.049 119.7767 120.1744 120.3169 119.6395 120.0436 119.4841 120.2694 120.2465 117.6635 120.3294 121.9966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A57 4 1 31 2 -1 179.3893 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 5 3 3 2 2 32 2 2 2 7 7 7 2 2 2 6 6 6 5 5 5 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 11 11 19 19 14 14 22 22 14 14 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 3 5 5 31 31 31 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 31 6 7 1 32 1 8 9 10 8 9 10 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 -50.7562 135.8577 -41.752 -10.0877 171.0902 178.8221 -124.0333 116.5804 -0.9362 53.7588 -65.6274 176.856 125.0814 -115.5103 1.7737 -52.702 66.7064 -176.0096 -54.5921 -176.7753 66.5202 64.252 -57.9311 -174.6356 -175.9756 61.8413 -54.8632 52.2869 174.6948 -68.9057 -66.3516 56.0564 172.4558 174.1483 -63.4437 52.9557 55.5326 -61.3932 -179.6103 177.7097 60.7838 -57.4332 -65.317 177.7571 59.5401 -54.2934 62.5952 -179.2401 -176.6556 -59.767 58.3977 66.7721 -176.3393 -58.1746 118.0983 -61.8938 -117.6261 62.3818 0.2274 -179.7647 -179.9839 -0.0007 0.0084 179.9916 179.9709 0.0076 -0.0214 -179.9847 0.0084 179.9882 -179.9748 0.005 0.0178 -179.9384 179.9812 0.025 -0.0123 179.9688 -179.992 -0.0109 -0.0007 -179.9818 179.9553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.238,3.3119,-.773;2.0515,3.8825,.7242;-.1575,3.1296,1.2724;.2218,3.4533,-1.8239;3.0323,3.1749,.5512;3.5644,2.8275,-.8258;3.7448,2.4768,1.6922;3.4835,1.2971,-1.032;4.6133,3.1513,-.8891;2.9871,3.3625,-1.5846;3.6337,.95,1.4787;4.8039,2.772,1.692;3.2948,2.7836,2.6407;4.1863,.5155,.1018;3.929,1.0319,-1.998;2.4279,1.0097,-1.0807;4.1675,.423,2.2782;2.5779,.6674,1.5541;5.256,.773,.0745;4.0529,-.985,-.0921;5.1737,-1.8074,-.2526;2.7837,-1.5827,-.1066;5.03,-3.1876,-.4228;6.168,-1.3655,-.2445;2.6308,-2.9586,-.2755;1.9051,-.96,.0091;3.7597,-3.7676,-.4344;5.9132,-3.8091,-.5465;1.6304,-3.3814,-.285;3.6497,-4.8405,-.5672;-.8144,3.0246,.4127;-1.8516,3.3342,.5219; 0.000000 2.794491 0.000000 2.055128 2.397289 0.000000 1.155743 3.166261 3.136218 0.000000 3.530914 1.221723 3.270634 3.690241 0.000000 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IDoAtm=11111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=706935216. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 1.25D-14 1.01D-09 XBig12= 2.48D-01 1.02D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.25D-14 1.01D-09 XBig12= 7.85D-02 1.18D-01. 93 vectors produced by pass 2 Test12= 1.25D-14 1.01D-09 XBig12= 7.74D-04 9.59D-03. 93 vectors produced by pass 3 Test12= 1.25D-14 1.01D-09 XBig12= 1.40D-06 1.78D-04. 93 vectors produced by pass 4 Test12= 1.25D-14 1.01D-09 XBig12= 1.55D-09 5.46D-06. 76 vectors produced by pass 5 Test12= 1.25D-14 1.01D-09 XBig12= 1.20D-12 2.23D-07. 4 vectors produced by pass 6 Test12= 1.25D-14 1.01D-09 XBig12= 7.60D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 545 with 99 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 23 24 25 26 27 28 29 30 31 32 6 8 1 8 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 1 -0.023927918 -0.011019319 0.048254743 0.004496489 -0.000991339 0.000598088 -0.001345196 -0.003435998 -0.001235443 0.012224345 0.002511865 -0.026672678 -0.002751465 0.003026885 0.000070678 -0.000318577 0.000216180 -0.000443546 -0.000059942 -0.000420030 0.000137261 0.002888538 0.001730474 -0.000586757 0.000034943 -0.000414211 -0.000131471 -0.000076833 -0.000090041 0.000311182 0.002851307 0.001529158 0.000487654 -0.000090441 -0.000291700 0.000150461 0.000171206 0.000100444 -0.000027115 -0.001314334 -0.000808863 -0.000078675 -0.000671205 -0.000340867 0.000236961 -0.001059577 -0.000634754 -0.000076728 -0.000741222 -0.000329319 -0.000188042 -0.000801017 -0.001238150 0.000424563 -0.000426556 0.000219351 0.000022935 -0.000595091 -0.000840976 -0.000033239 -0.000550271 -0.000453008 0.000030137 0.001514205 -0.001552934 -0.000723666 -0.000380097 0.000408925 0.000100998 -0.000018778 -0.000002512 -0.000009827 0.002042794 0.002615131 -0.000002594 -0.002898317 0.000651018 0.000503420 -0.000398326 -0.000020220 0.000058210 -0.000120174 -0.000011357 0.000004315 0.000394173 -0.001770013 -0.000113515 0.000110772 -0.000050124 -0.000019090 0.011966601 0.017715090 -0.020357047 -0.000150035 -0.006008787 -0.000692171 0.048254743 0.007153860 8 -693.577475352 PT6154.200S 2026-05-19T21:44:42.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 11 14 20 21 22 23 25 27 31 C O O C C C C C C C C C C C C C 0.479063 -0.455136 -0.378834 0.449261 -0.016619 -0.022757 0.032646 0.029070 -0.057573 0.187792 -0.073476 -0.054358 0.002520 0.002933 -0.001364 -0.123167 -0.00000 -19.21406 -19.14174 -10.30994 -10.27558 -10.19906 -10.19368 -10.19284 -10.19270 -10.19263 -10.19146 -10.18850 -10.18739 -10.18671 -10.18594 -10.18580 -10.18323 -1.10949 -1.03928 -0.85796 -0.82992 -0.76978 -0.76308 -0.75635 -0.73986 -0.70508 -0.62941 -0.61460 -0.59917 -0.56867 -0.53532 -0.53364 -0.51242 -0.48270 -0.47986 -0.46922 -0.46362 -0.45880 -0.44655 -0.44436 -0.43851 -0.42385 -0.42265 -0.41429 -0.40302 -0.39587 -0.39246 -0.37380 -0.36532 -0.35524 -0.35321 -0.34237 -0.32940 -0.32519 -0.31491 -0.24632 -0.24350 -0.23867 -0.23658 -0.03260 -0.01990 0.00119 0.00359 0.06489 0.09086 0.09594 0.09915 0.12686 0.13182 0.13445 0.14446 0.15062 0.15529 0.16400 0.17322 0.17615 0.17982 0.18715 0.18890 0.19650 0.21020 0.22703 0.23410 0.24004 0.24628 0.25171 0.27399 0.28274 0.30869 0.31446 0.31637 0.33669 0.34317 0.35434 0.37600 0.46498 0.48260 0.50359 0.51894 0.52729 0.53419 0.54151 0.54674 0.55633 0.56155 0.56793 0.57129 0.58622 0.59909 0.60224 0.61070 0.61153 0.61698 0.61769 0.62576 0.63292 0.64266 0.65605 0.65941 0.67612 0.68349 0.70261 0.71533 0.72751 0.73553 0.74621 0.77358 0.78200 0.79937 0.81708 0.82678 0.82906 0.83772 0.84759 0.84932 0.85191 0.86647 0.87390 0.87575 0.88141 0.89361 0.89989 0.90783 0.91475 0.92764 0.94084 0.95430 0.96006 0.96365 0.98198 0.98690 1.00344 1.00632 1.03929 1.06371 1.09955 1.11901 1.12791 1.14190 1.15297 1.17682 1.18390 1.19748 1.21213 1.23850 1.25688 1.27003 1.34312 1.35121 1.36658 1.41587 1.42406 1.43729 1.44399 1.45391 1.46398 1.48183 1.49378 1.50463 1.51197 1.51960 1.52069 1.53127 1.61108 1.63974 1.67630 1.68361 1.69271 1.72588 1.72863 1.75442 1.76534 1.78040 1.80895 1.81281 1.82941 1.83688 1.87816 1.87976 1.90297 1.92829 1.93649 1.95116 1.95798 1.96733 1.97755 1.98271 1.98880 2.02669 2.03293 2.03938 2.04151 2.05831 2.08046 2.10442 2.14422 2.14731 2.15185 2.17237 2.18806 2.19684 2.21630 2.22190 2.25972 2.29895 2.31065 2.31366 2.31569 2.34738 2.35616 2.41144 2.43257 2.44618 2.47978 2.48490 2.53816 2.58623 2.60762 2.63083 2.64921 2.67276 2.67667 2.72148 2.74195 2.75391 2.76831 2.77449 2.81469 2.85308 2.92247 2.95723 2.97059 3.00017 3.00932 3.07874 3.17731 3.41357 4.03520 4.09471 4.11842 4.12360 4.14370 4.17994 4.26716 4.28562 4.29527 4.34340 4.40744 4.55302 4.56872 4.62726 4.70618 4.72274 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C O H O C C C C H H C H H C H H H H H C C C C H C H C H H H C H 0.486339 -0.462117 0.235041 -0.406515 0.456999 -0.341827 -0.345762 -0.286544 0.151026 0.164969 -0.282909 0.152567 0.163286 -0.181085 0.149214 0.172147 0.148702 0.163801 0.120639 0.180606 -0.195654 -0.196372 -0.127880 0.120830 -0.134886 0.151988 -0.129613 0.127377 0.129804 0.127435 -0.504854 0.193247 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 239.826 -3.989 215.423 15.002 -34.320 194.865 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3146 -0.8080 -1.3712 2.0643 -99.7414 -85.7328 -95.3276 -2.2312 4.0678 -1.3993 -6.1408 7.8678 -1.7270 -2.2312 4.0678 -1.3993 49.4188 8.0127 5.0513 -10.3187 19.3886 -18.6456 -18.9126 -3.2079 -6.5298 11.3071 -3944.7832 -1151.0958 -455.4615 -46.2382 42.2829 -10.2864 -12.8355 -7.3810 0.1871 -801.7858 -761.7174 -279.5634 -5.2111 26.9405 -5.1362 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -693.5774754 4.079E-9 9.576E-6 5.3669494,-4.6886526,-0.6782968,2.8347157,-1.9973799,1.9199312 C01 [X(C14H16O2)] 0.5068636 -0.4126404 0.4820766 0.000024326 -0.000051348 -0.000048906 -0.000005429 0.000002332 -0.000000571 -0.000004689 0.000003498 -0.000002688 -0.000005305 0.000028619 0.000024604 -0.000001033 -0.000003225 -0.000005025 0.000002941 -0.000001335 0.000004572 -0.000000271 -0.000001166 -0.000002408 -0.000010902 -0.000005844 -0.000004737 0.000000058 0.000000255 -0.000002183 0.000000692 0.000002499 -0.000002149 -0.000006644 0.000001038 -0.000000895 0.000000927 -0.000000159 -0.000001910 0.000001048 0.000000902 -0.000000951 0.000000191 0.000001329 -0.000000454 0.000003257 -0.000000424 0.000000283 0.000001182 -0.000000822 0.000003578 0.000000454 0.000001325 0.000000408 0.000002679 -0.000000358 -0.000001686 0.000000873 -0.000000215 0.000000791 0.000001494 -0.000000093 0.000000801 0.000001193 0.000001209 0.000000654 -0.000005381 0.000004594 -0.000000905 0.000000814 -0.000000982 0.000001020 0.000000318 0.000000115 0.000000398 -0.000001399 -0.000003595 0.000000781 0.000004567 -0.000001487 0.000002373 0.000000573 -0.000000530 0.000001555 0.000000362 -0.000000002 0.000001224 -0.000000583 0.000002049 0.000001557 0.000000032 -0.000000366 0.000001787 -0.000001924 0.000016076 0.000029220 -0.000004421 0.000006111 -0.000000139 200.14859999999993 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0772,2.1199,.1355;2.2629,4.2646,.1218;.1666,3.8499,1.2154;.2549,1.3726,-.709;3.1011,3.3824,.2064;3.9289,2.9264,-.9822;3.3648,2.6159,1.4922;3.7646,1.4062,-1.198;4.9859,3.1492,-.7723;3.6271,3.4974,-1.8646;3.2357,1.0942,1.2652;4.3911,2.8455,1.8164;2.6757,2.9669,2.2651;4.0954,.6034,.0796;4.4092,1.0765,-2.0208;2.7319,1.1993,-1.5009;3.5213,.5586,2.1778;2.1851,.8498,1.0747;5.1484,.8032,.3304;3.9415,-.8914,-.1403;5.0385,-1.7508,-.0076;2.6973,-1.445,-.4814;4.9043,-3.1262,-.2087;6.0101,-1.338,.2562;2.5598,-2.8181,-.6831;1.8302,-.7984,-.5906;3.6628,-3.6648,-.5477;5.77,-3.7747,-.1005;1.5883,-3.2279,-.9477;3.5543,-4.7346,-.7054;-.427,2.9515,1.0883;-1.2922,2.7435,1.7051; Gaussian 16 GINC-A4 ERMJ26 Carbene Fragmented ES64L-G16RevC.01 90 C1[X(C14H16O2)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0772,2.1199,.1355;2.2629,4.2646,.1218;.1666,3.8499,1.2154;.2549,1.3726,-.709;3.1011,3.3824,.2064;3.9289,2.9264,-.9822;3.3648,2.6159,1.4922;3.7646,1.4062,-1.198;4.9859,3.1492,-.7723;3.6271,3.4974,-1.8646;3.2357,1.0942,1.2652;4.3911,2.8455,1.8164;2.6757,2.9669,2.2651;4.0954,.6034,.0796;4.4092,1.0765,-2.0208;2.7319,1.1993,-1.5009;3.5213,.5586,2.1778;2.1851,.8498,1.0747;5.1484,.8032,.3304;3.9415,-.8914,-.1403;5.0385,-1.7508,-.0076;2.6973,-1.445,-.4814;4.9043,-3.1262,-.2087;6.0101,-1.338,.2562;2.5598,-2.8181,-.6831;1.8302,-.7984,-.5906;3.6628,-3.6648,-.5477;5.77,-3.7747,-.1005;1.5883,-3.2279,-.9477;3.5543,-4.7346,-.7054;-.427,2.9515,1.0883;-1.2922,2.7435,1.7051; Carbene Fragmented Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 5 5 6 6 6 7 7 7 8 8 8 11 11 11 14 14 20 20 21 21 22 22 23 23 25 25 27 31 4 31 3 5 31 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 27 29 30 32 1.1755 1.3122 2.4005 1.2199 1.0842 1.5186 1.52 1.5442 1.1004 1.0936 1.5439 1.1004 1.0934 1.5447 1.0959 1.096 1.5446 1.096 1.0953 1.1007 1.5187 1.3998 1.4039 1.3966 1.0881 1.3946 1.0871 1.3951 1.087 1.3971 1.087 1.0868 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 2 2 2 6 5 5 5 8 8 9 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 14 14 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 3 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 5 31 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 3 32 32 116.3259 124.6011 122.5084 122.8644 114.5884 110.3054 108.2694 108.9237 109.1606 111.833 108.2606 110.9871 107.8049 109.0689 109.0856 111.5651 108.2158 111.9151 109.7837 108.9489 109.7943 109.4025 106.8603 112.3003 109.7195 109.0123 109.8004 109.2337 106.6066 110.5215 107.3926 111.7205 107.4529 111.563 107.9711 120.7396 120.8693 118.3912 121.0408 119.3334 119.6257 120.718 119.7845 119.4975 120.049 119.7767 120.1744 120.3169 119.6395 120.0436 119.4841 120.2694 120.2465 117.6635 120.3294 121.9966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A57 A58 4 4 1 1 31 31 2 2 -1 -2 179.3893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.8323 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 5 3 3 2 2 32 2 2 2 7 7 7 2 2 2 6 6 6 5 5 5 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 11 11 19 19 14 14 22 22 14 14 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 3 5 5 31 31 31 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 31 6 7 1 32 1 8 9 10 8 9 10 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 -50.7562 135.8577 -41.752 -10.0877 171.0902 178.8221 -124.0333 116.5804 -0.9362 53.7588 -65.6274 176.856 125.0814 -115.5103 1.7737 -52.702 66.7064 -176.0096 -54.5921 -176.7753 66.5202 64.252 -57.9311 -174.6356 -175.9756 61.8413 -54.8632 52.2869 174.6948 -68.9057 -66.3516 56.0564 172.4558 174.1483 -63.4437 52.9557 55.5326 -61.3932 -179.6103 177.7097 60.7838 -57.4332 -65.317 177.7571 59.5401 -54.2934 62.5952 -179.2401 -176.6556 -59.767 58.3977 66.7721 -176.3393 -58.1746 118.0983 -61.8938 -117.6261 62.3818 0.2274 -179.7647 -179.9839 -0.0007 0.0084 179.9916 179.9709 0.0076 -0.0214 -179.9847 0.0084 179.9882 -179.9748 0.005 0.0178 -179.9384 179.9812 0.025 -0.0123 179.9688 -179.992 -0.0109 -0.0007 -179.9818 179.9553 -0.0258 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00186 0.00278 0.00308 0.00346 0.00379 0.00573 0.00809 0.01010 0.01178 0.01446 0.01652 0.01739 0.01754 0.01800 0.02209 0.02431 0.02482 0.02669 0.02767 0.02845 0.03276 0.03586 0.03879 0.04104 0.04191 0.04518 0.04569 0.05060 0.05183 0.05243 0.06056 0.06360 0.06885 0.07268 0.07661 0.07971 0.07999 0.08311 0.08636 0.10308 0.11245 0.11507 0.11946 0.12357 0.12623 0.12712 0.13273 0.14503 0.15996 0.17555 0.18312 0.19221 0.19251 0.19498 0.20207 0.20725 0.21688 0.24037 0.24321 0.25296 0.26926 0.27950 0.29073 0.29586 0.31355 0.32742 0.32821 0.32915 0.33071 0.33437 0.34074 0.34256 0.34515 0.34564 0.35542 0.35860 0.35909 0.36006 0.36126 0.36919 0.37437 0.41878 0.42411 0.44988 0.47234 0.47342 0.51190 0.64938 0.86265 1.02590 Angle between quadratic step and forces= 77.95 degrees. 1 2 0.00085285 0.00000086 0.00000030 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.22142 2.47971 4.53637 2.30520 2.04892 2.86974 2.87235 2.91809 2.07937 2.06651 2.91753 2.07949 2.06626 2.91911 2.07103 2.07106 2.91888 2.07114 2.06977 2.08007 2.86999 2.64521 2.65298 2.63911 2.05625 2.63534 2.05441 2.63630 2.05420 2.64017 2.05421 2.05370 2.04600 2.03027 2.17470 2.13817 2.14439 1.99994 1.92519 1.88966 1.90108 1.90521 1.95185 1.88950 1.93709 1.88155 1.90361 1.90390 1.94718 1.88872 1.95329 1.91609 1.90152 1.91627 1.90943 1.86506 1.96001 1.91497 1.90262 1.91638 1.90649 1.86064 1.92896 1.87435 1.94989 1.87541 1.94714 1.88445 2.10730 2.10957 2.06632 2.11256 2.08276 2.08786 2.10693 2.09063 2.08563 2.09525 2.09050 2.09744 2.09993 2.08810 2.09516 2.08539 2.09910 2.09870 2.05362 2.10014 2.12924 3.13093 3.15612 -0.88586 2.37116 -0.72871 -0.17606 2.98609 3.12103 -2.16479 2.03471 -0.01634 0.93827 -1.14541 3.08672 2.18308 -2.01603 0.03096 -0.91982 1.16425 -3.07195 -0.95281 -3.08531 1.16100 1.12141 -1.01109 -3.04797 -3.07135 1.07933 -0.95754 0.91258 3.04900 -1.20263 -1.15805 0.97837 3.00992 3.03946 -1.10730 0.92425 0.96923 -1.07151 -3.13479 3.10162 1.06088 -1.00240 -1.14000 3.10245 1.03917 -0.94760 1.09249 -3.12833 -3.08322 -1.04313 1.01923 1.16539 -3.07770 -1.01534 2.06120 -1.08025 -2.05296 1.08877 0.00397 -3.13749 -3.14131 -0.00001 0.00015 3.14145 3.14108 0.00013 -0.00037 -3.14133 0.00015 3.14139 -3.14115 0.00009 0.00031 -3.14052 3.14126 0.00044 -0.00021 3.14105 -3.14145 -0.00019 -0.00001 -3.14127 3.14081 -0.00045 -0.00004 0.00004 -0.00001 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 -0.00002 -0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00003 0.00000 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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00006 0.00157 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 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 0.00000 0.00095 -0.00154 0.00003 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00001 -0.00001 0.00004 -0.00000 -0.00004 0.00003 0.00000 0.00002 -0.00005 0.00002 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00006 0.00006 -0.00001 0.00001 -0.00001 -0.00005 0.00094 0.00087 0.00046 0.00100 -0.00054 -0.00005 -0.00004 -0.00002 0.00001 0.00002 0.00004 0.00006 0.00004 0.00003 0.00000 -0.00002 -0.00002 -0.00003 0.00001 -0.00005 -0.00004 0.00000 -0.00006 -0.00005 -0.00001 -0.00007 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00003 -0.00006 -0.00006 0.00001 -0.00002 -0.00002 0.00002 0.00006 0.00008 0.00005 0.00008 0.00011 0.00003 0.00007 0.00010 -0.00021 -0.00016 -0.00025 -0.00019 -0.00022 -0.00016 0.00005 0.00005 -0.00000 -0.00000 -0.00005 -0.00007 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00004 0.00006 0.00157 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 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 0.00000 0.00095 -0.00154 0.00003 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00001 -0.00001 0.00004 -0.00000 -0.00004 0.00003 0.00000 0.00002 -0.00005 0.00002 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00006 0.00006 -0.00001 0.00001 -0.00001 -0.00005 0.00094 0.00087 0.00046 0.00100 -0.00054 -0.00005 -0.00004 -0.00002 0.00001 0.00002 0.00004 0.00006 0.00004 0.00003 0.00000 -0.00002 -0.00002 -0.00003 0.00001 -0.00005 -0.00004 0.00000 -0.00006 -0.00005 -0.00001 -0.00007 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00003 -0.00006 -0.00006 0.00001 -0.00002 -0.00002 0.00002 0.00006 0.00008 0.00005 0.00008 0.00011 0.00003 0.00007 0.00010 -0.00021 -0.00016 -0.00025 -0.00019 -0.00022 -0.00016 0.00005 0.00005 -0.00000 -0.00000 -0.00005 -0.00007 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 2.22138 2.47976 4.53793 2.30520 2.04891 2.86973 2.87235 2.91810 2.07937 2.06652 2.91752 2.07949 2.06626 2.91912 2.07104 2.07104 2.91889 2.07114 2.06974 2.08007 2.86999 2.64521 2.65298 2.63911 2.05625 2.63534 2.05439 2.63631 2.05420 2.64018 2.05421 2.05370 2.04600 2.03122 2.17316 2.13820 2.14439 1.99992 1.92520 1.88965 1.90108 1.90521 1.95188 1.88948 1.93712 1.88153 1.90361 1.90388 1.94719 1.88873 1.95328 1.91607 1.90153 1.91625 1.90942 1.86511 1.96000 1.91495 1.90266 1.91638 1.90645 1.86066 1.92897 1.87438 1.94984 1.87542 1.94715 1.88446 2.10733 2.10953 2.06632 2.11255 2.08276 2.08787 2.10693 2.09061 2.08565 2.09525 2.09050 2.09744 2.09992 2.08809 2.09518 2.08539 2.09910 2.09870 2.05355 2.10021 2.12923 3.13094 3.15611 -0.88591 2.37210 -0.72784 -0.17561 2.98709 3.12049 -2.16484 2.03467 -0.01636 0.93828 -1.14540 3.08676 2.18314 -2.01599 0.03099 -0.91982 1.16423 -3.07197 -0.95284 -3.08530 1.16095 1.12137 -1.01109 -3.04802 -3.07140 1.07932 -0.95761 0.91256 3.04896 -1.20262 -1.15805 0.97836 3.00996 3.03947 -1.10731 0.92429 0.96924 -1.07153 -3.13481 3.10159 1.06082 -1.00246 -1.13998 3.10243 1.03915 -0.94758 1.09255 -3.12825 -3.08318 -1.04305 1.01934 1.16543 -3.07763 -1.01524 2.06099 -1.08041 -2.05321 1.08857 0.00375 -3.13765 -3.14126 0.00004 0.00014 3.14144 3.14104 0.00006 -0.00037 -3.14135 0.00015 3.14139 -3.14115 0.00009 0.00031 -3.14052 3.14128 0.00046 -0.00022 3.14105 -3.14146 -0.00019 -0.00001 -3.14127 3.14081 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.003830 0.000854 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.710388e-08 6-31G(d) (6D, 7F) 272 A 272 A 272 512 272 58 58 1046.6195304374 32 32 32 1.00e+00 60 F 0.000000 3.174308 0.000000 2.053914 2.400541 0.000000 1.175526 3.617479 3.138158 0.000000 3.420611 1.219858 3.138142 3.602554 0.000000 4.236580 2.405273 4.453937 3.998426 1.518603 0.000000 3.732848 2.410544 3.439208 4.007867 1.519980 2.556834 0.000000 4.128796 3.488213 4.974132 3.543793 2.513605 1.544185 2.976673 0.000000 5.245746 3.075385 5.259965 5.053934 2.136492 1.100353 2.835529 2.170406 0.000000 4.429377 2.528894 4.646028 4.149891 2.139896 1.093552 3.480548 2.199180 1.777839 0.000000 3.647324 3.507861 4.124935 3.586111 2.524856 2.981344 1.543888 2.538672 3.381969 3.965407 0.000000 4.828761 3.068334 4.383616 5.065067 2.131700 2.837641 1.100417 3.398617 2.673459 3.815559 2.169225 0.000000 3.582007 2.539380 2.859542 4.152995 2.142860 3.481024 1.093417 3.951581 3.820512 4.270999 2.195476 1.777279 0.000000 4.439914 4.094408 5.221576 3.995364 2.954230 2.559545 2.564994 1.544728 2.828373 3.517734 1.544605 2.851434 3.518251 0.000000 5.085832 4.400128 6.013660 4.366551 3.462476 2.175136 3.975102 1.095944 2.487388 2.548878 3.489341 4.225312 4.994755 2.175749 0.000000 3.378701 3.499852 4.580831 2.606214 2.795913 2.164423 3.371319 1.095955 3.068111 2.492971 2.813565 4.057934 4.160528 2.170739 1.760383 0.000000 4.422401 4.420987 4.797156 4.434639 3.469358 3.969616 2.174097 3.489081 4.190327 4.998854 1.096002 2.473172 2.553894 2.175762 4.322553 3.816565 0.000000 2.759188 3.546133 3.618640 2.679726 2.829658 3.403516 2.164479 2.823080 4.067277 4.210534 1.095276 3.065745 2.477815 2.167960 3.818390 2.656062 1.756988 0.000000 5.392384 4.511186 5.906234 5.034950 3.295286 2.778068 2.795837 2.148092 2.597292 3.793543 2.148779 2.636791 3.813025 1.100727 2.479684 3.057739 2.473879 3.055667 0.000000 5.029301 5.428750 6.210314 4.363568 4.369464 3.909547 3.911373 2.535583 4.220975 4.725885 2.533116 4.242054 4.719635 1.518735 2.761842 2.772303 2.766365 2.755575 2.133009 0.000000 6.416563 6.626121 7.523187 5.755907 5.490784 4.904742 4.911021 3.606414 4.959536 5.743151 3.600621 4.987126 5.744949 2.537560 3.527369 4.031545 3.522942 4.009521 2.578565 1.399786 0.000000 4.559245 5.757841 6.108979 3.735827 4.892893 4.569126 4.564174 3.127659 5.140911 5.215880 3.128645 5.153341 5.196989 2.542717 3.414470 2.834272 3.430010 2.819606 3.423622 1.403896 2.408140 0.000000 7.242544 7.855607 8.552158 6.488955 6.766533 6.179277 6.183413 4.777068 6.301200 6.945911 4.771692 6.326563 6.943505 3.827215 4.603454 5.009922 4.602827 4.984956 3.973732 2.434302 1.396555 2.787720 0.000000 7.001910 6.741610 7.872820 6.434441 5.545023 4.904073 4.915147 3.832455 4.716133 5.792927 3.825166 4.749444 5.804030 2.732514 3.684751 4.502479 3.672067 4.481897 2.309319 2.153076 1.088118 3.395626 2.153314 0.000000 5.657428 7.134447 7.334366 4.782758 6.287302 5.912905 5.908296 4.422786 6.442191 6.513052 4.422566 6.455757 6.493930 3.827048 4.514134 4.103347 4.528990 4.084580 4.565259 2.432260 2.782029 1.394562 2.411799 3.870139 0.000000 3.561133 5.131196 5.256983 2.684977 4.441827 4.293261 4.283759 2.995207 5.057146 4.827616 3.000253 5.062545 4.800761 2.746857 3.494582 2.373287 3.516456 2.369799 3.797827 2.160808 3.397049 1.087145 3.874821 4.298827 2.149346 0.000000 6.922127 8.079798 8.473582 6.083997 7.109637 6.610811 6.610330 5.113517 6.944859 7.282328 5.110507 6.964365 7.270829 4.335666 5.020666 5.043265 5.028460 5.019681 4.789648 2.816933 2.418216 2.421519 1.395071 3.401483 1.397120 3.402363 0.000000 8.306028 8.773768 9.553162 7.568420 7.644650 7.005048 7.011441 5.662804 7.000422 7.783774 5.656340 7.028646 7.785831 4.690867 5.391958 5.994305 5.387428 5.968089 4.639919 3.414354 2.154033 3.874729 1.087036 2.474293 3.400018 4.961845 2.156931 0.000000 5.704854 7.598450 7.536232 4.795776 6.878699 6.584407 6.577135 5.125775 7.227791 7.087061 5.127527 7.237477 7.062542 4.692489 5.257069 4.605825 5.276657 4.590648 5.527843 3.413001 3.869048 2.150779 3.398824 4.957163 1.087039 2.467443 2.157388 4.301525 0.000000 7.802433 9.128923 9.426496 6.941461 8.180587 7.675060 7.674271 6.164053 8.012925 8.313472 6.161169 8.032212 8.301107 5.422437 6.019083 6.043165 6.027616 6.019056 5.854956 3.903704 3.404812 3.406702 2.157719 4.300244 2.159321 4.298708 1.086772 2.489258 2.488785 0.000000 1.312204 3.145505 1.084244 2.487632 3.662117 4.823070 3.828057 5.018482 5.727144 5.045125 4.110464 4.873934 3.318395 5.194527 6.047404 4.444363 4.743668 3.352701 6.022850 5.946588 7.292762 5.617381 8.188016 7.780072 6.734000 4.687835 7.948463 9.222654 6.811145 8.839931 0.000000 2.080613 4.178448 1.895217 3.178203 4.685637 5.874962 4.663615 5.982299 6.761352 6.124564 4.838872 5.685223 4.013357 6.020630 7.011920 5.371745 5.307249 4.009368 6.865519 6.634006 7.950435 6.183909 8.747127 8.490114 7.174418 5.250233 8.407897 9.778582 7.140885 9.231527 1.082696 0.000000 C14H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5022,2.1612,.0943;-3.5667,-.8232,.2864;-4.1177,1.2511,-.789;-1.5929,2.1575,.8393;-2.4463,-1.259,.0793;-1.5738,-1.8258,1.1854;-1.7908,-1.231,-1.2918;-.2194,-1.0856,1.2321;-1.3961,-2.8908,.9731;-2.1112,-1.7507,2.1348;-.4203,-.5224,-1.2351;-1.6443,-2.2723,-1.616;-2.466,-.7441,-2.0007;.496,-1.1054,-.1368;.4249,-1.5386,1.9942;-.3916,-.0473,1.5379;.075,-.5967,-2.21;-.5779,.5446,-1.0447;.6885,-2.1586,-.3922;1.8317,-.3845,-.0835;3.0249,-1.0688,-.3428;1.9002,.983,.2268;4.2566,-.4122,-.2952;2.9896,-2.1291,-.5848;3.1285,1.6417,.2755;.9874,1.5365,.4324;4.3122,.9469,.0147;5.1707,-.9637,-.4999;3.1613,2.7007,.5186;5.2687,1.4613,.0533;-3.5081,2.1468,-.7482;-3.7208,3.0139,-1.3606; 0.9079482 0.3135440 0.2635350 1 -693.577475352 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 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=706935195. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.25D-14 1.01D-09 XBig12= 1.79D+02 6.34D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.25D-14 1.01D-09 XBig12= 3.87D+01 1.20D+00. 96 vectors produced by pass 2 Test12= 1.25D-14 1.01D-09 XBig12= 3.32D-01 5.14D-02. 96 vectors produced by pass 3 Test12= 1.25D-14 1.01D-09 XBig12= 1.13D-03 5.16D-03. 96 vectors produced by pass 4 Test12= 1.25D-14 1.01D-09 XBig12= 1.43D-06 1.62D-04. 71 vectors produced by pass 5 Test12= 1.25D-14 1.01D-09 XBig12= 1.11D-09 3.21D-06. 6 vectors produced by pass 6 Test12= 1.25D-14 1.01D-09 XBig12= 7.65D-13 7.31D-08. 2 vectors produced by pass 7 Test12= 1.25D-14 1.01D-09 XBig12= 5.05D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 559 with 99 vectors. Isotropic polarizability for W= 0.000000 141.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1728.400S 2026-05-19T21:46:32.000 -19.21406 -19.14174 -10.30994 -10.27558 -10.19906 -10.19368 -10.19284 -10.19270 -10.19263 -10.19146 -10.18850 -10.18739 -10.18671 -10.18594 -10.18580 -10.18323 -1.10949 -1.03928 -0.85796 -0.82992 -0.76978 -0.76308 -0.75635 -0.73986 -0.70508 -0.62941 -0.61460 -0.59917 -0.56867 -0.53532 -0.53364 -0.51242 -0.48270 -0.47986 -0.46922 -0.46362 -0.45880 -0.44655 -0.44436 -0.43851 -0.42385 -0.42265 -0.41429 -0.40302 -0.39587 -0.39246 -0.37380 -0.36532 -0.35524 -0.35321 -0.34237 -0.32940 -0.32519 -0.31491 -0.24632 -0.24350 -0.23867 -0.23658 -0.03260 -0.01990 0.00119 0.00359 0.06489 0.09086 0.09594 0.09915 0.12686 0.13182 0.13445 0.14446 0.15062 0.15529 0.16400 0.17322 0.17615 0.17982 0.18715 0.18890 0.19650 0.21020 0.22703 0.23410 0.24004 0.24628 0.25171 0.27399 0.28274 0.30869 0.31446 0.31637 0.33669 0.34317 0.35434 0.37600 0.46498 0.48260 0.50359 0.51894 0.52729 0.53419 0.54151 0.54674 0.55633 0.56155 0.56793 0.57129 0.58622 0.59909 0.60224 0.61070 0.61153 0.61698 0.61769 0.62576 0.63292 0.64266 0.65605 0.65941 0.67612 0.68349 0.70261 0.71533 0.72751 0.73553 0.74621 0.77358 0.78200 0.79937 0.81708 0.82678 0.82906 0.83772 0.84759 0.84932 0.85191 0.86647 0.87390 0.87575 0.88141 0.89361 0.89989 0.90783 0.91475 0.92764 0.94084 0.95430 0.96006 0.96365 0.98198 0.98690 1.00344 1.00632 1.03929 1.06371 1.09955 1.11901 1.12791 1.14190 1.15297 1.17682 1.18390 1.19748 1.21213 1.23850 1.25688 1.27003 1.34312 1.35121 1.36658 1.41587 1.42406 1.43729 1.44399 1.45391 1.46398 1.48183 1.49378 1.50463 1.51197 1.51960 1.52069 1.53127 1.61108 1.63974 1.67630 1.68361 1.69271 1.72588 1.72863 1.75442 1.76534 1.78040 1.80895 1.81281 1.82941 1.83688 1.87816 1.87976 1.90297 1.92829 1.93649 1.95116 1.95797 1.96733 1.97755 1.98271 1.98880 2.02669 2.03293 2.03938 2.04151 2.05831 2.08046 2.10442 2.14422 2.14731 2.15185 2.17237 2.18806 2.19684 2.21630 2.22190 2.25972 2.29895 2.31065 2.31366 2.31569 2.34738 2.35616 2.41144 2.43257 2.44618 2.47978 2.48490 2.53816 2.58623 2.60762 2.63083 2.64921 2.67276 2.67667 2.72148 2.74195 2.75391 2.76831 2.77449 2.81469 2.85308 2.92247 2.95723 2.97059 3.00017 3.00932 3.07874 3.17731 3.41357 4.03520 4.09471 4.11842 4.12360 4.14370 4.17994 4.26716 4.28562 4.29527 4.34340 4.40744 4.55302 4.56872 4.62726 4.70618 4.72274 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C O H O C C C C H H C H H C H H H H H C C C C H C H C H H H C H 0.486339 -0.462118 0.235041 -0.406514 0.456999 -0.341827 -0.345762 -0.286544 0.151026 0.164969 -0.282909 0.152567 0.163286 -0.181085 0.149214 0.172147 0.148702 0.163801 0.120639 0.180606 -0.195654 -0.196372 -0.127879 0.120830 -0.134886 0.151988 -0.129612 0.127377 0.129804 0.127435 -0.504856 0.193247 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 11 14 20 21 22 23 25 27 31 C O O C C C C C C C C C C C C C 0.486339 -0.462118 -0.406514 0.456999 -0.025832 -0.029908 0.034817 0.029594 -0.060446 0.180606 -0.074824 -0.044384 -0.000503 -0.005082 -0.002177 -0.076567 -0.00000 189.190 3.855 135.334 7.167 4.315 99.525 272.774 -2.054 218.111 17.001 17.206 156.408 -3.9781 -2.9136 -1.5207 -0.0004 0.0003 0.0004 25.0561 40.9759 47.5533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0437 40.9756 47.5522 58.7608 60.3559 86.4878 103.3683 144.4720 156.7015 201.8790 254.4521 260.6227 294.8150 308.1766 419.5973 429.4905 435.2368 437.5111 484.9166 501.1580 544.4633 550.8149 617.3289 635.0991 637.7005 705.2173 719.7718 759.3390 776.0404 781.8577 840.4805 866.1872 887.5305 923.7406 936.5244 962.1745 975.3668 999.9200 1000.7911 1006.0352 1017.2169 1023.8178 1063.3208 1075.5613 1107.2410 1129.6234 1137.4164 1176.1417 1189.5647 1201.7851 1225.1560 1228.2288 1234.7095 1281.4554 1295.2130 1316.2881 1334.4038 1366.0812 1367.4788 1372.4935 1378.6745 1400.3866 1420.4975 1425.1499 1492.9601 1502.3263 1506.4229 1523.0302 1535.1937 1549.4664 1643.2324 1665.8263 1804.6788 2218.8043 3006.8165 3022.7423 3030.5826 3062.8210 3066.1514 3106.6933 3111.8000 3121.9943 3124.2842 3168.8991 3178.6530 3188.3409 3196.0070 3197.0624 3206.7710 3295.8290 5.1858 4.7348 5.8714 4.7944 5.2009 8.9876 3.4920 4.1383 4.7034 2.0848 3.1268 1.1999 3.6806 2.9006 3.0243 3.5329 2.0433 2.2503 2.3430 3.7060 11.5274 3.2076 4.9545 6.3351 1.1918 3.9550 1.8363 3.2610 1.8912 1.5134 2.3372 1.2460 3.1215 1.4991 1.3666 1.9676 1.3758 2.3601 1.2709 1.8567 5.8905 2.2329 2.1863 1.8338 1.8722 1.5454 1.9545 2.5880 2.0508 1.1090 1.2549 1.6760 1.4411 1.5000 1.4367 2.0910 1.3247 1.3849 1.5381 2.2717 1.2987 1.3378 1.4737 1.4469 1.1018 1.5363 1.3546 1.0853 1.1154 2.0634 5.2518 5.3618 10.5540 11.8818 1.0834 1.0680 1.0683 1.0604 1.0626 1.1029 1.1001 1.0961 1.0968 1.0866 1.0865 1.0905 1.0544 1.0936 1.0980 1.1189 0.0019 0.0047 0.0078 0.0098 0.0112 0.0396 0.0220 0.0509 0.0680 0.0501 0.1193 0.0480 0.1885 0.1623 0.3137 0.3840 0.2281 0.2538 0.3246 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