Gaussian 16 GINC-NODE9 FAZA cyanidin optimizacion minimo ES64L-G16RevA.03 19-May-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 32 32 74 74 349 (5D, 7F) def2SVP 90 61 C1[X(C15H11O6)] CS[SG(C15H11O6)] RwB97XD def2SVP FOpt #wb97xd/def2svp SCF=tight Integral(UltraFineGrid) #POP=NONE OPT=(calcFC) #P IOP(6/7=3) GFINPUT scrf=(solvent=dichloromethane) 276.1568999999999 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;12;18;19;20;21;22;10;11;16;17;25;26;13;14;15;23;24;27;28;29;30;31;32/rA:32nC0C0C0C0C0C0C0C0C0O0O0C0H0H0H0O0O0C0C0C0C0C0H0H0O0O0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.4686;1.2384,0,2.1216;2.5077,0,1.3223;2.4565,0,-.0117;1.1297,0,-.7113;-1.1847,0,2.2145;-1.1311,0,3.6135;.1073,0,4.2665;1.292,0,3.5206;-2.2988,0,4.3488;.1648,0,5.7654;3.4807,0,1.8354;1.0875,0,-1.8105;-2.148,0,1.7066;3.6243,0,-.747;-1.2207,0,-.6437;1.4032,0,6.4184;1.4569,0,7.8174;.2722,0,8.5634;-.9662,0,7.9104;-1.0199,0,6.5114;2.3247,0,5.8382;2.4201,0,8.3254;.3251,0,9.9423;-2.134,0,8.6456;-1.9832,0,6.0034;3.4157,0,-1.6707;-1.0835,0,-1.5807;-3.0417,0,3.7615;-.555,0,10.292;-2.8769,0,8.0583; g16 Output=cyanidin.log mem=28000Mb nproc=16 Chk=cyanidin.chk #wb97xd/def2svp SCF=tight Integral(UltraFineGrid) #POP=NONE OPT=(calcF 1/10=4,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=10,25=1,30=1,70=2201,71=2,72=9,74=-58,75=-5,140=1/1,2,3 4//1 5/5=2,32=2,38=5,53=9/2 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 7/10=1,18=20,25=1/1,2,3,16 1/10=4,18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=9,74=-58,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5,53=9/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 99/9=1/99 cyanidin optimizacion minimo 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 R34 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 11 12 12 16 17 18 18 19 19 20 20 21 21 22 25 26 2 6 17 3 7 4 10 5 13 6 16 14 8 15 9 11 10 12 30 18 22 28 29 19 23 20 24 21 25 22 26 27 31 32 1.4686 1.335 1.38 1.4 1.4 1.5 1.4 1.335 1.1 1.5 1.38 1.1 1.4 1.089 1.4 1.38 1.4 1.5 0.947 1.4 1.4 0.947 0.947 1.4 1.089 1.4 1.089 1.4 1.38 1.4 1.38 1.089 0.947 0.947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 8 7 7 9 8 8 10 3 8 9 9 18 5 1 12 12 19 18 18 20 19 19 21 20 20 22 12 12 21 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 12 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 25 26 6 17 17 3 7 7 4 10 10 5 13 13 6 16 16 5 14 14 8 15 15 9 11 11 10 12 12 9 30 18 22 22 28 29 19 23 23 20 24 24 21 25 25 22 26 26 21 27 27 31 32 122.1967 117.8033 120.0 117.8033 122.1967 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 109.4712 120.0 120.0 120.0 109.4712 109.4712 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 109.4711 109.4713 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 6 6 17 17 2 2 17 17 2 6 1 1 7 7 1 1 3 3 2 2 10 10 2 4 3 3 13 13 4 4 16 16 4 6 2 2 15 15 7 7 11 11 7 9 8 12 8 8 10 10 9 9 22 22 9 9 18 18 12 12 23 23 18 18 24 24 19 19 25 25 19 21 20 20 26 26 20 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 2 2 2 2 6 6 6 6 17 17 3 3 3 3 7 7 7 7 4 4 4 4 10 10 5 5 5 5 6 6 6 6 16 16 8 8 8 8 9 9 9 9 11 11 10 10 12 12 12 12 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 25 25 22 22 22 22 26 26 3 7 3 7 5 14 5 14 29 29 4 10 4 10 8 15 8 15 5 13 5 13 9 9 6 16 6 16 1 14 1 14 28 28 9 11 9 11 10 12 10 12 30 30 3 3 18 22 18 22 19 23 19 23 21 27 21 27 20 24 20 24 21 25 21 25 22 26 22 26 31 31 12 27 12 27 32 32 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 275 95 A' A" 254 95 A' A" 602 370 1562.8719630232 32 1.00e+00 60 F Berny optimization. local minimum Step number 16 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00412 0.00546 0.00596 0.00737 0.01020 0.01040 0.01176 0.01305 0.01394 0.01523 0.01541 0.01614 0.01728 0.01897 0.01931 0.02052 0.02114 0.02387 0.02446 0.02580 0.02652 0.02730 0.02853 0.03008 0.03093 0.03257 0.03460 0.04225 0.10162 0.10652 0.11516 0.11758 0.11781 0.12308 0.13527 0.15103 0.15752 0.16090 0.16155 0.16352 0.16701 0.17093 0.17375 0.18231 0.18343 0.18536 0.18771 0.19621 0.19842 0.20743 0.21343 0.22078 0.23132 0.23988 0.24787 0.27513 0.29280 0.29999 0.32139 0.33445 0.35121 0.35207 0.36325 0.36685 0.37155 0.37491 0.37518 0.38055 0.38778 0.39433 0.40073 0.41736 0.43792 0.44132 0.44694 0.45954 0.46898 0.47722 0.48796 0.51575 0.53062 0.60111 0.61017 0.61148 0.61280 0.61401 0.61654 0.62807 0.63562 -2.95602429e-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 R34 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 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 2.70151 2.60825 2.51618 2.66384 2.64903 2.61943 2.53893 2.63647 2.05682 2.67679 2.51334 2.06494 2.61865 2.06469 2.67649 2.53298 2.50558 2.73922 1.82279 2.66530 2.67708 1.82339 1.82383 2.61725 2.05779 2.63777 2.06092 2.67249 2.51568 2.60827 2.55350 2.05502 1.83136 1.82081 2.08619 2.02467 2.17233 2.05561 2.16646 2.06111 2.15671 2.05982 2.06665 2.04541 2.12108 2.11668 2.11920 2.04645 2.11754 2.10323 2.09400 2.08594 2.11723 2.07688 2.08905 2.06874 2.14580 2.06860 2.05976 2.24034 1.98302 2.19969 1.93997 2.07185 2.13819 2.07311 1.94464 1.94645 2.10904 2.09402 2.08011 2.09772 2.11299 2.07247 2.08599 2.10403 2.09317 2.10340 1.99425 2.18554 2.09705 2.10575 2.08033 1.89831 1.95278 -0.00135 -3.13858 3.13865 0.00141 -0.00357 3.13322 3.13976 -0.00664 3.14106 -0.00221 0.00425 -3.14078 -3.14143 -0.00328 3.13611 0.00240 -0.00112 -3.13483 -0.00197 3.13700 -3.14011 -0.00114 0.00604 -3.13881 -0.00319 3.13857 3.14101 -0.00041 0.00602 -3.13079 -3.13574 0.01063 -3.13054 0.01122 0.00323 -3.12765 3.13688 0.00601 -0.00091 -3.12921 3.13045 0.00215 0.02145 -3.10942 -0.00390 3.12632 2.99088 -0.15919 -0.13791 2.99521 3.13852 -0.01059 0.00509 3.13916 -3.13034 0.00083 0.00277 3.13393 -0.00725 3.13392 -3.14138 -0.00021 0.00159 -3.13931 -3.13959 0.00269 0.00628 -3.13575 -3.13601 0.00515 3.13946 -0.00144 -0.00841 -3.13972 3.13367 0.00235 3.12958 -0.01247 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00006 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 -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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00003 0.00000 -0.00000 0.00002 -0.00000 0.00003 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00000 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00009 0.00006 0.00009 0.00006 0.00000 -0.00004 0.00000 -0.00005 -0.00013 -0.00012 -0.00008 -0.00009 -0.00005 -0.00006 0.00006 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00011 0.00008 0.00012 0.00009 -0.00010 -0.00006 -0.00007 -0.00003 -0.00019 -0.00022 0.00002 -0.00016 0.00007 -0.00012 -0.00005 0.00010 0.00012 0.00027 -0.00045 -0.00063 0.00002 -0.00010 -0.00011 -0.00030 0.00003 -0.00016 -0.00009 -0.00011 0.00009 0.00008 0.00011 0.00009 -0.00009 -0.00010 -0.00004 -0.00003 -0.00003 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00004 -0.00000 0.00001 -0.00006 -0.00004 0.00003 0.00005 0.00001 0.00003 -0.00022 -0.00020 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00012 -0.00008 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00004 -0.00002 -0.00005 -0.00002 -0.00004 -0.00001 -0.00003 0.00008 0.00007 0.00003 0.00002 0.00006 0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00004 0.00000 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00004 0.00006 0.00004 0.00006 0.00007 0.00007 -0.00001 0.00001 -0.00003 -0.00000 0.00003 -0.00002 0.00001 -0.00004 -0.00013 -0.00011 -0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00004 -0.00003 0.00004 0.00004 0.00005 0.00004 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00004 0.00003 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00012 -0.00005 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00000 0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00005 0.00003 -0.00001 0.00003 -0.00000 -0.00000 0.00001 -0.00004 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00007 0.00001 0.00007 0.00001 -0.00002 -0.00008 -0.00001 -0.00008 -0.00005 -0.00005 -0.00005 -0.00007 0.00000 -0.00002 0.00007 0.00004 0.00001 -0.00002 -0.00002 -0.00007 -0.00000 -0.00005 0.00001 -0.00001 0.00008 0.00005 0.00012 0.00010 -0.00006 0.00000 -0.00003 0.00003 -0.00012 -0.00015 0.00001 -0.00015 0.00004 -0.00012 -0.00002 0.00008 0.00013 0.00023 -0.00058 -0.00075 0.00002 -0.00007 -0.00010 -0.00028 0.00000 -0.00019 -0.00012 -0.00013 0.00006 0.00005 0.00015 0.00013 -0.00004 -0.00006 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00008 -0.00006 0.00001 0.00003 -0.00000 0.00001 -0.00018 -0.00017 2.70149 2.60826 2.51618 2.66384 2.64904 2.61930 2.53888 2.63645 2.05683 2.67682 2.51332 2.06495 2.61865 2.06469 2.67648 2.53298 2.50556 2.73924 1.82277 2.66529 2.67707 1.82336 1.82382 2.61725 2.05779 2.63777 2.06092 2.67248 2.51568 2.60827 2.55350 2.05502 1.83134 1.82079 2.08619 2.02469 2.17230 2.05559 2.16647 2.06111 2.15673 2.05984 2.06662 2.04544 2.12109 2.11665 2.11919 2.04647 2.11753 2.10321 2.09403 2.08594 2.11721 2.07688 2.08907 2.06874 2.14582 2.06857 2.05978 2.24029 1.98305 2.19968 1.94000 2.07185 2.13818 2.07312 1.94460 1.94645 2.10904 2.09401 2.08011 2.09771 2.11299 2.07248 2.08599 2.10404 2.09315 2.10342 1.99424 2.18553 2.09704 2.10575 2.08035 1.89830 1.95278 -0.00128 -3.13857 3.13872 0.00142 -0.00359 3.13313 3.13975 -0.00671 3.14101 -0.00227 0.00420 -3.14085 -3.14143 -0.00330 3.13617 0.00243 -0.00111 -3.13485 -0.00200 3.13693 -3.14012 -0.00119 0.00604 -3.13883 -0.00311 3.13862 3.14114 -0.00031 0.00596 -3.13078 -3.13578 0.01066 -3.13067 0.01107 0.00324 -3.12780 3.13693 0.00589 -0.00093 -3.12913 3.13058 0.00238 0.02087 -3.11017 -0.00388 3.12625 2.99078 -0.15948 -0.13790 2.99502 3.13840 -0.01072 0.00515 3.13921 -3.13019 0.00095 0.00273 3.13387 -0.00729 3.13391 -3.14141 -0.00022 0.00159 -3.13928 -3.13961 0.00270 0.00629 -3.13573 -3.13602 0.00515 3.13938 -0.00150 -0.00840 -3.13969 3.13366 0.00237 3.12940 -0.01263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000007 0.000797 0.000141 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.465306e-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 R34 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 11 12 12 16 17 18 18 19 19 20 20 21 21 22 25 26 2 6 17 3 7 4 10 5 13 6 16 14 8 15 9 11 10 12 30 18 22 28 29 19 23 20 24 21 25 22 26 27 31 32 1.4296 1.3802 1.3315 1.4096 1.4018 1.3861 1.3435 1.3952 1.0884 1.4165 1.33 1.0927 1.3857 1.0926 1.4163 1.3404 1.3259 1.4495 0.9646 1.4104 1.4166 0.9649 0.9651 1.385 1.0889 1.3958 1.0906 1.4142 1.3312 1.3802 1.3513 1.0875 0.9691 0.9635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 8 7 7 9 8 8 10 3 8 9 9 18 5 1 12 12 19 18 18 20 19 19 21 20 20 22 12 12 21 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 12 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 25 26 6 17 17 3 7 7 4 10 10 5 13 13 6 16 16 5 14 14 8 15 15 9 11 11 10 12 12 9 30 18 22 22 28 29 19 23 23 20 24 24 21 25 25 22 26 26 21 27 27 31 32 119.5297 116.005 124.4653 117.7775 124.1291 118.093 123.5705 118.019 118.4102 117.1936 121.5291 121.2771 121.4213 117.2528 121.3259 120.5064 119.9776 119.5155 121.3084 118.9965 119.6936 118.5299 122.9455 118.5218 118.0156 128.362 113.6185 126.0332 111.1518 118.7083 122.5092 118.7807 111.4198 111.5232 120.8389 119.9783 119.1814 120.1908 121.0655 118.7437 119.5186 120.5518 119.9296 120.5162 114.2619 125.2219 120.1523 120.6509 119.1941 108.7652 111.8862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 6 6 17 17 2 2 17 17 2 6 1 1 7 7 1 1 3 3 2 2 10 10 2 4 3 3 13 13 4 4 16 16 4 6 2 2 15 15 7 7 11 11 7 9 8 12 8 8 10 10 9 9 22 22 9 9 18 18 12 12 23 23 18 18 24 24 19 19 25 25 19 21 20 20 26 26 20 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 2 2 2 2 6 6 6 6 17 17 3 3 3 3 7 7 7 7 4 4 4 4 10 10 5 5 5 5 6 6 6 6 16 16 8 8 8 8 9 9 9 9 11 11 10 10 12 12 12 12 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 25 25 22 22 22 22 26 3 7 3 7 5 14 5 14 29 29 4 10 4 10 8 15 8 15 5 13 5 13 9 9 6 16 6 16 1 14 1 14 28 28 9 11 9 11 10 12 10 12 30 30 3 3 18 22 18 22 19 23 19 23 21 27 21 27 20 24 20 24 21 25 21 25 22 26 22 26 31 31 12 27 12 27 32 -0.0771 -179.8275 179.8314 0.081 -0.2048 179.52 179.8949 -0.3803 179.9696 -0.1269 0.2434 -179.9536 -179.9908 -0.1878 179.6857 0.1373 -0.064 -179.6124 -0.1129 179.7369 -179.9152 -0.0654 0.3458 -179.8408 -0.183 179.8268 179.9668 -0.0235 0.3452 -179.3809 -179.6649 0.609 -179.3669 0.6428 0.1849 -179.201 179.7302 0.3443 -0.052 -179.2905 179.3615 0.123 1.2292 -178.1567 -0.2232 179.1251 171.3648 -9.1211 -7.9014 171.6127 179.8241 -0.6068 0.2916 179.8607 -179.355 0.0473 0.1588 179.5611 -0.4153 179.5606 -179.9879 -0.0119 0.0911 -179.8691 -179.8854 0.1544 0.3596 -179.6652 -179.68 0.2953 179.8776 -0.0824 -0.4817 -179.8928 179.5459 0.1349 179.3119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.1568999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;12;18;19;20;21;22;10;11;16;17;25;26;13;14;15;23;24;27;28;29;30;31;32/rA:32nC0C0C0C0C0C0C0C0C0O0O0C0H0H0H0O0O0C0C0C0C0C0H0H0O0O0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.4686;1.2384,0,2.1216;2.5077,0,1.3223;2.4565,0,-.0117;1.1297,0,-.7113;-1.1847,0,2.2145;-1.1311,0,3.6135;.1073,0,4.2665;1.292,0,3.5206;-2.2988,0,4.3488;.1648,0,5.7654;3.4807,0,1.8354;1.0875,0,-1.8105;-2.148,0,1.7066;3.6243,0,-.747;-1.2207,0,-.6437;1.4032,0,6.4184;1.4569,0,7.8174;.2721,0,8.5634;-.9662,0,7.9104;-1.0199,0,6.5114;2.3247,0,5.8382;2.4201,0,8.3254;.325,0,9.9423;-2.134,0,8.6457;-1.9832,0,6.0034;3.4157,0,-1.6707;-1.0835,0,-1.5807;-3.0417,0,3.7615;-.555,0,10.292;-2.8769,0,8.0583; 0.000000 1.468579 0.000000 2.456567 1.400000 0.000000 2.835000 2.511972 1.500001 0.000000 2.456568 2.868053 2.456568 1.335000 0.000000 1.335000 2.455244 2.834999 2.456567 1.499999 0.000000 2.511518 1.400000 2.424871 3.798684 4.267871 3.730580 0.000000 3.786386 2.424871 2.800000 4.300000 5.100267 4.880084 1.400000 0.000000 4.267872 2.800001 2.424871 3.798684 4.880751 5.081754 2.424872 1.400001 0.000000 3.750164 2.424872 1.400001 2.511972 3.719238 4.235000 2.800001 2.424872 1.400000 0.000000 4.919027 3.685159 4.180000 5.680000 6.451932 6.112276 2.407571 1.380000 2.407572 3.685160 0.000000 5.767775 4.300000 3.798684 5.022947 6.215040 6.548222 3.798684 2.511972 1.499999 2.511971 2.841901 0.000000 3.935000 3.500000 2.260531 1.099999 2.112043 3.466009 4.680812 4.942671 4.158124 2.762245 6.302412 5.141983 0.000000 2.112043 3.454739 3.935000 3.439727 2.260530 1.100000 4.622145 5.860224 6.155585 5.335001 7.028864 7.631921 4.361218 0.000000 2.743413 2.161138 3.411703 4.671533 4.914685 4.073037 1.088999 2.161137 3.411703 3.889000 2.646525 4.671532 5.630187 4.778989 0.000000 3.700504 4.247874 3.731143 2.351367 1.380001 2.494875 5.647781 6.451932 6.124086 4.863274 7.813510 7.374241 2.586393 2.750709 6.272133 0.000000 1.380000 2.439615 3.700503 4.215000 3.731142 2.351367 2.858447 4.258136 5.086623 4.863613 5.107585 6.557150 5.314999 2.586393 2.526594 4.846115 0.000000 6.570025 5.144901 4.300000 5.214403 6.515806 7.134999 4.936599 3.780212 2.511971 2.899999 4.241273 1.400000 5.031898 8.235000 5.900204 7.501762 7.533805 0.000000 7.951995 6.513831 5.700000 6.579514 7.892637 8.534999 6.194353 4.936599 3.798683 4.299999 5.112377 2.424871 6.315061 9.635000 7.094858 8.834389 8.874639 1.400000 0.000000 8.567685 7.100001 6.513832 7.578259 8.848883 9.314249 6.513832 5.144902 4.300000 5.144900 4.936842 2.800001 7.453858 10.405875 7.271342 9.895426 9.327284 2.424872 1.400000 0.000000 7.969142 6.513832 6.194353 7.447819 8.629817 8.872780 5.700001 4.300001 3.798684 4.936598 3.802684 2.424872 7.528612 9.935453 6.315316 9.799104 8.557817 2.800000 2.424871 1.400000 0.000000 6.590769 5.144901 4.936598 6.274552 7.391599 7.535797 4.300001 2.900001 2.511972 3.780212 2.512450 1.400000 6.489992 8.584593 4.935445 8.616986 7.157879 2.424871 2.799999 2.424871 1.400000 0.000000 6.284009 4.949528 3.872109 4.519538 5.851337 6.657637 5.044505 4.109942 2.717907 2.537286 4.857536 2.161138 4.166332 7.748112 6.088954 6.712169 7.388138 1.088999 2.161138 3.411703 3.889000 3.411703 0.000000 8.669981 7.271343 6.315316 7.003550 8.337101 9.128349 7.094859 5.900206 4.671532 4.935444 6.171033 3.411703 6.576011 10.223094 8.042131 9.151893 9.679835 2.161139 1.089000 2.161139 3.411704 3.889000 2.488999 0.000000 9.947660 8.480001 7.873907 8.892042 10.179673 10.684018 7.873908 6.494183 5.680000 6.494182 6.178383 4.180001 8.699448 11.777574 8.599049 11.186905 10.698287 3.685160 2.407572 1.380000 2.407572 3.685160 4.565407 2.646527 0.000000 8.905129 7.487616 7.344140 8.670432 9.799103 9.909839 6.500800 5.131121 4.919390 6.164770 4.300000 3.685159 8.826346 10.941203 6.939077 11.017256 9.334126 4.180000 3.685159 2.407571 1.379999 2.407571 5.268999 4.565407 2.780000 0.000000 6.322509 4.949528 5.044504 6.486951 7.476125 7.401212 3.872109 2.537287 2.717908 4.109942 1.684459 2.161139 6.872141 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5.786122 7.301488 7.349024 5.535536 2.922701 8.436249 5.716430 0.000000 10.191127 8.766148 8.091516 8.906453 10.272888 10.852470 8.174789 6.818295 5.976115 6.751410 6.482686 4.542014 8.618167 11.944639 8.922222 11.142428 10.922786 4.292419 3.166600 1.881869 2.368715 3.742652 5.255829 3.545688 0.969114 2.097203 4.437143 12.042086 11.858531 7.334009 0.000000 8.917979 7.528569 7.335050 8.493359 9.700200 9.889616 6.544461 5.185232 4.963314 6.152611 4.356431 3.919047 8.581527 10.934904 7.002228 10.816937 9.325470 4.638103 4.346864 3.165158 1.930013 2.517354 5.717314 5.282853 3.596554 0.963532 2.371421 11.594085 10.289691 4.996536 3.036067 0.000000 C15H11O6(1+) 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 0 276.1568999999999 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IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. : IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A")|(A") (A")|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 2.06D-14 1.01D-09 XBig12= 1.06D-01 8.87D-02. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.06D-14 1.01D-09 XBig12= 2.53D-02 3.39D-02. 93 vectors produced by pass 2 Test12= 2.06D-14 1.01D-09 XBig12= 7.99D-04 4.68D-03. 93 vectors produced by pass 3 Test12= 2.06D-14 1.01D-09 XBig12= 9.67D-06 4.57D-04. 93 vectors produced by pass 4 Test12= 2.06D-14 1.01D-09 XBig12= 7.48D-08 4.42D-05. 93 vectors produced by pass 5 Test12= 2.06D-14 1.01D-09 XBig12= 4.53D-10 3.69D-06. 87 vectors produced by pass 6 Test12= 2.06D-14 1.01D-09 XBig12= 2.09D-12 1.75D-07. 54 vectors produced by pass 7 Test12= 2.06D-14 1.01D-09 XBig12= 8.73D-15 9.34D-09. 2 vectors produced by pass 8 Test12= 2.06D-14 1.01D-09 XBig12= 1.47D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 701 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 6 6 6 6 6 6 6 6 8 8 6 1 1 1 8 8 6 6 6 6 6 1 1 8 8 1 1 1 1 1 1 -0.047078746 0.000000000 0.000957138 -0.005611597 -0.000000000 -0.017019762 0.048797680 0.000000000 -0.001634463 -0.028259134 0.000000000 0.087281824 -0.017381488 0.000000000 -0.077989535 0.066327259 -0.000000000 0.002259412 0.008549110 -0.000000000 0.013063839 -0.025972874 0.000000000 -0.012687065 0.024500621 0.000000000 0.013459869 -0.048836275 -0.000000000 -0.016024830 0.033617699 0.000000000 -0.026436105 0.015139765 0.000000000 -0.039899288 -0.007581258 -0.000000000 -0.000413449 0.002497040 -0.000000000 0.005677485 -0.001074190 -0.000000000 -0.002433462 -0.030770110 0.000000000 0.042792946 0.018074055 -0.000000000 0.047117379 0.005132525 0.000000000 0.014744233 -0.002324366 0.000000000 -0.013661218 -0.000811164 -0.000000000 0.039167565 -0.026587617 -0.000000000 -0.017185587 0.000511552 0.000000000 0.027092791 0.001350710 0.000000000 0.000268789 -0.000395118 -0.000000000 0.002502380 0.022506400 0.000000000 -0.039818375 0.041130706 0.000000000 0.009134536 0.006750037 -0.000000000 0.014623571 -0.003516143 0.000000000 -0.019293980 0.002333776 0.000000000 -0.018602188 -0.016375795 -0.000000000 -0.012555069 -0.020648139 -0.000000000 0.005736279 -0.013994923 -0.000000000 -0.010225661 0.087281824 0.022237400 9 -1028.31498985 PT34600S 2021-05-19T02:35:06.000 1-A'. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1028.3149899 6.132E-9 1.088E-5 C01 [X(C15H11O6)] -0.2700098 3.4868694 1.8411123 -0.000003946 -0.000003159 0.000010649 0.000006064 -0.000005083 -0.000003226 0.000043740 0.000001501 -0.000004620 -0.000058361 0.000001695 0.000016049 0.000018619 0.000004296 0.000015346 -0.000006831 0.000004967 -0.000010199 -0.000003607 -0.000008401 0.000000977 0.000001299 -0.000024753 0.000003131 0.000014767 0.000011724 -0.000015312 -0.000002596 0.000006683 -0.000018254 -0.000001676 -0.000005894 -0.000005018 -0.000004146 -0.000014113 0.000006825 0.000001357 0.000013218 0.000000462 0.000003408 -0.000002882 -0.000001686 0.000002705 -0.000010546 -0.000001854 -0.000007486 0.000010572 -0.000011328 0.000010319 -0.000008292 -0.000008372 -0.000002780 0.000009900 0.000002668 0.000000082 0.000009002 -0.000000246 -0.000002535 0.000004571 0.000003869 0.000001743 -0.000000333 0.000002438 -0.000001398 -0.000000239 -0.000004323 -0.000001005 0.000008971 0.000001151 -0.000000620 0.000012388 0.000000575 -0.000012057 0.000007950 -0.000000237 -0.000011520 -0.000002692 -0.000007674 -0.000001038 -0.000008014 -0.000002895 -0.000002869 0.000006271 0.000019976 0.000000633 -0.000008453 0.000007322 0.000006256 -0.000008527 0.000007189 0.000006519 0.000003807 -0.000006198 0.000006960 -0.000006135 0.000002813 276.1568999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;12;18;19;20;21;22;10;11;16;17;25;26;13;14;15;23;24;27;28;29;30;31;32/rA:32nC0C0C0C0C0C0C0C0C0O0O0C0H0H0H0O0O0C0C0C0C0C0H0H0O0O0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0422,-.0232,-.0111;-.0948,-.0197,1.4119;1.0831,.0213,2.1853;2.3568,.063,1.6401;2.4551,.0612,.2484;1.3022,.0147,-.5732;-1.3245,-.0595,2.0837;-1.3891,-.0601,3.4679;-.1785,-.0154,4.2017;.9599,.0238,3.5231;-2.5455,-.1131,4.1437;.0025,-.0212,5.6399;3.2443,.0983,2.2693;1.4158,.0043,-1.66;-2.2466,-.098,1.4988;3.6766,.1047,-.2759;-1.0923,-.066,-.7067;1.3073,-.1564,6.1579;1.5314,-.1638,7.5247;.4624,-.028,8.4119;-.85,.1151,7.905;-1.0797,.1138,6.544;2.1533,-.2637,5.4807;2.538,-.2752,7.9293;.6698,-.0315,9.7269;-1.8013,.2456,8.8557;-2.0973,.2271,6.1777;3.6462,.1097,-1.2403;-.925,-.0652,-1.6573;-3.2978,-.1687,3.5424;-.1818,.0747,10.1771;-2.6793,.3513,8.4732; Gaussian 16 GINC-NODE9 FAZA cyanidin frequency and population ES64L-G16RevA.03 19-May-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 90 C1[X(C15H11O6)] RwB97XD Gen Freq #wb97xd/ChkBasis SCF=tight gfinput Integral(UltraFineGrid) #P iop(6/7=3) pop=full geom=check guess=read #freq=NoRaman scrf=(solvent=dichloromethane) 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 0 276.1568999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;12;18;19;20;21;22;10;11;16;17;25;26;13;14;15;23;24;27;28;29;30;31;32/rA:32nC0C0C0C0C0C0C0C0C0O0O0C0H0H0H0O0O0C0C0C0C0C0H0H0O0O0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0422,-.0232,-.0111;-.0948,-.0197,1.4119;1.0831,.0213,2.1853;2.3568,.063,1.6401;2.4551,.0612,.2484;1.3022,.0147,-.5732;-1.3245,-.0595,2.0837;-1.3891,-.0601,3.4679;-.1785,-.0154,4.2017;.9599,.0238,3.5231;-2.5455,-.1131,4.1437;.0025,-.0212,5.6399;3.2443,.0983,2.2693;1.4158,.0043,-1.66;-2.2466,-.098,1.4988;3.6766,.1047,-.2759;-1.0923,-.066,-.7067;1.3073,-.1564,6.1579;1.5314,-.1638,7.5247;.4624,-.028,8.4119;-.85,.1151,7.905;-1.0797,.1138,6.544;2.1533,-.2637,5.4807;2.538,-.2752,7.9293;.6698,-.0315,9.7269;-1.8013,.2456,8.8557;-2.0973,.2271,6.1777;3.6462,.1097,-1.2403;-.925,-.0652,-1.6573;-3.2978,-.1687,3.5424;-.1818,.0747,10.1771;-2.6793,.3513,8.4732; mem=28000Mb nproc=16 Chk=cyanidin.chk #wb97xd/ChkBasis SCF=tight gfinput Integral(UltraFineGrid) #P iop(6/7= 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,24=10,25=1,30=1,67=1,70=2201,71=2,72=9,74=-58,75=-5,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=9,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=3,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 cyanidin frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cyanidin.chk" Charge = 1 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 R34 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 11 12 12 16 17 18 18 19 19 20 20 21 21 22 25 26 2 6 17 3 7 4 10 5 13 6 16 14 8 15 9 11 10 12 30 18 22 28 29 19 23 20 24 21 25 22 26 27 31 32 1.4296 1.3802 1.3315 1.4096 1.4018 1.3861 1.3435 1.3952 1.0884 1.4165 1.33 1.0927 1.3857 1.0926 1.4163 1.3404 1.3259 1.4495 0.9646 1.4104 1.4166 0.9649 0.9651 1.385 1.0889 1.3958 1.0906 1.4142 1.3312 1.3802 1.3513 1.0875 0.9691 0.9635 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 8 7 7 9 8 8 10 3 8 9 9 18 5 1 12 12 19 18 18 20 19 19 21 20 20 22 12 12 21 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 12 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 25 26 6 17 17 3 7 7 4 10 10 5 13 13 6 16 16 5 14 14 8 15 15 9 11 11 10 12 12 9 30 18 22 22 28 29 19 23 23 20 24 24 21 25 25 22 26 26 21 27 27 31 32 119.5297 116.005 124.4653 117.7775 124.1291 118.093 123.5705 118.019 118.4102 117.1936 121.5291 121.2771 121.4213 117.2528 121.3259 120.5064 119.9776 119.5155 121.3084 118.9965 119.6936 118.5299 122.9455 118.5218 118.0156 128.362 113.6185 126.0332 111.1518 118.7083 122.5092 118.7807 111.4198 111.5232 120.8389 119.9783 119.1814 120.1908 121.0655 118.7437 119.5186 120.5518 119.9296 120.5162 114.2619 125.2219 120.1523 120.6509 119.1941 108.7652 111.8862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 6 6 17 17 2 2 17 17 2 6 1 1 7 7 1 1 3 3 2 2 10 10 2 4 3 3 13 13 4 4 16 16 4 6 2 2 15 15 7 7 11 11 7 9 8 12 8 8 10 10 9 9 22 22 9 9 18 18 12 12 23 23 18 18 24 24 19 19 25 25 19 21 20 20 26 26 20 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 2 2 2 2 6 6 6 6 17 17 3 3 3 3 7 7 7 7 4 4 4 4 10 10 5 5 5 5 6 6 6 6 16 16 8 8 8 8 9 9 9 9 11 11 10 10 12 12 12 12 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 25 25 22 22 22 22 26 26 3 7 3 7 5 14 5 14 29 29 4 10 4 10 8 15 8 15 5 13 5 13 9 9 6 16 6 16 1 14 1 14 28 28 9 11 9 11 10 12 10 12 30 30 3 3 18 22 18 22 19 23 19 23 21 27 21 27 20 24 20 24 21 25 21 25 22 26 22 26 31 31 12 27 12 27 32 32 -0.0771 -179.8275 179.8314 0.081 -0.2048 179.52 179.8949 -0.3803 179.9696 -0.1269 0.2434 -179.9536 -179.9908 -0.1878 179.6857 0.1373 -0.064 -179.6124 -0.1129 179.7369 -179.9152 -0.0654 0.3458 -179.8408 -0.183 179.8268 179.9668 -0.0235 0.3452 -179.3809 -179.6649 0.609 -179.3669 0.6428 0.1849 -179.201 179.7302 0.3443 -0.052 -179.2905 179.3615 0.123 1.2292 -178.1567 -0.2232 179.1251 171.3648 -9.1211 -7.9014 171.6127 179.8241 -0.6068 0.2916 179.8607 -179.355 0.0473 0.1588 179.5611 -0.4153 179.5606 -179.9879 -0.0119 0.0911 -179.8691 -179.8854 0.1544 0.3596 -179.6652 -179.68 0.2953 179.8776 -0.0824 -0.4817 -179.8928 179.5459 0.1349 179.3119 -0.7142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00368 0.00392 0.00467 0.00844 0.00984 0.01182 0.01283 0.01364 0.01573 0.01623 0.01637 0.01666 0.01747 0.01788 0.01879 0.01901 0.02033 0.02054 0.02245 0.02465 0.02541 0.02675 0.02787 0.02936 0.03068 0.03320 0.03401 0.03546 0.03635 0.10035 0.10761 0.11611 0.11691 0.11811 0.12432 0.12841 0.16120 0.16287 0.16367 0.16880 0.16998 0.17721 0.18432 0.19247 0.19468 0.19520 0.19705 0.20224 0.20409 0.21099 0.22140 0.23001 0.23691 0.24447 0.25122 0.27920 0.32283 0.33413 0.34293 0.36238 0.36645 0.36911 0.37135 0.37322 0.37726 0.38121 0.38477 0.40462 0.42001 0.42815 0.44088 0.45170 0.45722 0.46329 0.48924 0.49087 0.49982 0.51518 0.51734 0.52644 0.53903 0.53929 0.54326 0.54437 0.54932 0.54965 0.55269 0.55624 0.56636 0.69955 Angle between quadratic step and forces= 74.99 degrees. 1 2 0.00016411 0.00000004 0.00000004 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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.70151 2.60825 2.51618 2.66384 2.64903 2.61943 2.53893 2.63647 2.05682 2.67679 2.51334 2.06494 2.61865 2.06469 2.67649 2.53298 2.50558 2.73922 1.82279 2.66530 2.67708 1.82339 1.82383 2.61725 2.05779 2.63777 2.06092 2.67249 2.51568 2.60827 2.55350 2.05502 1.83136 1.82081 2.08619 2.02467 2.17233 2.05561 2.16646 2.06111 2.15671 2.05982 2.06665 2.04541 2.12108 2.11668 2.11920 2.04645 2.11754 2.10323 2.09400 2.08594 2.11723 2.07688 2.08905 2.06874 2.14580 2.06860 2.05976 2.24034 1.98302 2.19969 1.93997 2.07185 2.13819 2.07311 1.94464 1.94645 2.10904 2.09402 2.08011 2.09772 2.11299 2.07247 2.08599 2.10403 2.09317 2.10340 1.99425 2.18554 2.09705 2.10575 2.08033 1.89831 1.95278 -0.00135 -3.13858 3.13865 0.00141 -0.00357 3.13322 3.13976 -0.00664 3.14106 -0.00221 0.00425 -3.14078 -3.14143 -0.00328 3.13611 0.00240 -0.00112 -3.13483 -0.00197 3.13700 -3.14011 -0.00114 0.00604 -3.13881 -0.00319 3.13857 3.14101 -0.00041 0.00602 -3.13079 -3.13574 0.01063 -3.13054 0.01122 0.00323 -3.12765 3.13688 0.00601 -0.00091 -3.12921 3.13045 0.00215 0.02145 -3.10942 -0.00390 3.12632 2.99088 -0.15919 -0.13791 2.99521 3.13852 -0.01059 0.00509 3.13916 -3.13034 0.00083 0.00277 3.13393 -0.00725 3.13392 -3.14138 -0.00021 0.00159 -3.13931 -3.13959 0.00269 0.00628 -3.13575 -3.13601 0.00515 3.13946 -0.00144 -0.00841 -3.13972 3.13367 0.00235 3.12958 -0.01247 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00006 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 -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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00001 -0.00013 -0.00004 -0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00005 0.00003 -0.00001 0.00003 -0.00000 -0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00006 -0.00000 0.00006 0.00000 -0.00002 -0.00008 -0.00002 -0.00008 -0.00007 -0.00007 -0.00004 -0.00007 0.00002 -0.00001 0.00007 0.00004 0.00001 -0.00002 -0.00002 -0.00007 0.00000 -0.00005 -0.00001 -0.00003 0.00007 0.00004 0.00012 0.00009 -0.00005 0.00001 -0.00002 0.00004 -0.00014 -0.00017 0.00001 -0.00015 0.00004 -0.00012 -0.00002 0.00005 0.00013 0.00020 -0.00070 -0.00086 0.00002 -0.00004 -0.00005 -0.00023 0.00002 -0.00017 -0.00014 -0.00014 0.00004 0.00004 0.00017 0.00018 -0.00001 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00008 -0.00006 -0.00001 -0.00002 -0.00002 -0.00002 -0.00030 -0.00030 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00013 -0.00004 -0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00005 0.00003 -0.00001 0.00003 -0.00000 -0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00006 -0.00000 0.00006 0.00000 -0.00002 -0.00008 -0.00002 -0.00008 -0.00007 -0.00007 -0.00004 -0.00007 0.00002 -0.00001 0.00007 0.00004 0.00001 -0.00002 -0.00002 -0.00007 0.00000 -0.00005 -0.00001 -0.00003 0.00007 0.00004 0.00012 0.00009 -0.00005 0.00001 -0.00002 0.00004 -0.00014 -0.00017 0.00001 -0.00015 0.00004 -0.00012 -0.00002 0.00005 0.00013 0.00020 -0.00070 -0.00086 0.00002 -0.00004 -0.00005 -0.00023 0.00002 -0.00017 -0.00014 -0.00014 0.00004 0.00004 0.00017 0.00018 -0.00001 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00008 -0.00006 -0.00001 -0.00002 -0.00002 -0.00002 -0.00030 -0.00030 2.70149 2.60826 2.51617 2.66384 2.64904 2.61930 2.53889 2.63645 2.05683 2.67681 2.51332 2.06495 2.61865 2.06469 2.67648 2.53297 2.50554 2.73923 1.82277 2.66529 2.67707 1.82336 1.82382 2.61725 2.05779 2.63777 2.06092 2.67248 2.51567 2.60827 2.55350 2.05502 1.83134 1.82079 2.08619 2.02469 2.17230 2.05559 2.16647 2.06111 2.15673 2.05983 2.06662 2.04544 2.12109 2.11665 2.11919 2.04646 2.11753 2.10321 2.09403 2.08594 2.11721 2.07688 2.08907 2.06874 2.14583 2.06857 2.05978 2.24029 1.98304 2.19968 1.94000 2.07185 2.13818 2.07312 1.94460 1.94645 2.10904 2.09400 2.08011 2.09771 2.11299 2.07248 2.08599 2.10404 2.09316 2.10341 1.99425 2.18553 2.09704 2.10575 2.08035 1.89830 1.95278 -0.00128 -3.13858 3.13871 0.00141 -0.00359 3.13314 3.13974 -0.00672 3.14099 -0.00228 0.00420 -3.14085 -3.14142 -0.00329 3.13618 0.00244 -0.00111 -3.13485 -0.00199 3.13693 -3.14011 -0.00119 0.00603 -3.13884 -0.00312 3.13861 3.14113 -0.00032 0.00597 -3.13078 -3.13577 0.01067 -3.13069 0.01105 0.00323 -3.12780 3.13692 0.00589 -0.00093 -3.12916 3.13058 0.00235 0.02075 -3.11028 -0.00387 3.12629 2.99083 -0.15943 -0.13789 2.99504 3.13838 -0.01073 0.00513 3.13920 -3.13016 0.00100 0.00276 3.13392 -0.00729 3.13391 -3.14142 -0.00022 0.00160 -3.13928 -3.13961 0.00270 0.00629 -3.13573 -3.13601 0.00515 3.13938 -0.00150 -0.00842 -3.13974 3.13365 0.00233 3.12928 -0.01276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000007 0.000983 0.000164 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.580522e-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 R34 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 11 12 12 16 17 18 18 19 19 20 20 21 21 22 25 26 2 6 17 3 7 4 10 5 13 6 16 14 8 15 9 11 10 12 30 18 22 28 29 19 23 20 24 21 25 22 26 27 31 32 1.4296 1.3802 1.3315 1.4096 1.4018 1.3861 1.3435 1.3952 1.0884 1.4165 1.33 1.0927 1.3857 1.0926 1.4163 1.3404 1.3259 1.4495 0.9646 1.4104 1.4166 0.9649 0.9651 1.385 1.0889 1.3958 1.0906 1.4142 1.3312 1.3802 1.3513 1.0875 0.9691 0.9635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 8 7 7 9 8 8 10 3 8 9 9 18 5 1 12 12 19 18 18 20 19 19 21 20 20 22 12 12 21 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 12 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 25 26 6 17 17 3 7 7 4 10 10 5 13 13 6 16 16 5 14 14 8 15 15 9 11 11 10 12 12 9 30 18 22 22 28 29 19 23 23 20 24 24 21 25 25 22 26 26 21 27 27 31 32 119.5297 116.005 124.4653 117.7775 124.1291 118.093 123.5705 118.019 118.4102 117.1936 121.5291 121.2771 121.4213 117.2528 121.3259 120.5064 119.9776 119.5155 121.3084 118.9965 119.6936 118.5299 122.9455 118.5218 118.0156 128.362 113.6185 126.0332 111.1518 118.7083 122.5092 118.7807 111.4198 111.5232 120.8389 119.9783 119.1814 120.1908 121.0655 118.7437 119.5186 120.5518 119.9296 120.5162 114.2619 125.2219 120.1523 120.6509 119.1941 108.7652 111.8862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 6 6 17 17 2 2 17 17 2 6 1 1 7 7 1 1 3 3 2 2 10 10 2 4 3 3 13 13 4 4 16 16 4 6 2 2 15 15 7 7 11 11 7 9 8 12 8 8 10 10 9 9 22 22 9 9 18 18 12 12 23 23 18 18 24 24 19 19 25 25 19 21 20 20 26 26 20 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 2 2 2 2 6 6 6 6 17 17 3 3 3 3 7 7 7 7 4 4 4 4 10 10 5 5 5 5 6 6 6 6 16 16 8 8 8 8 9 9 9 9 11 11 10 10 12 12 12 12 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 25 25 22 22 22 22 26 3 7 3 7 5 14 5 14 29 29 4 10 4 10 8 15 8 15 5 13 5 13 9 9 6 16 6 16 1 14 1 14 28 28 9 11 9 11 10 12 10 12 30 30 3 3 18 22 18 22 19 23 19 23 21 27 21 27 20 24 20 24 21 25 21 25 22 26 22 26 31 31 12 27 12 27 32 -0.0771 -179.8275 179.8314 0.081 -0.2048 179.52 179.8949 -0.3803 179.9696 -0.1269 0.2434 -179.9536 -179.9908 -0.1878 179.6857 0.1373 -0.064 -179.6124 -0.1129 179.7369 -179.9152 -0.0654 0.3458 -179.8408 -0.183 179.8268 179.9668 -0.0235 0.3452 -179.3809 -179.6649 0.609 -179.3669 0.6428 0.1849 -179.201 179.7302 0.3443 -0.052 -179.2905 179.3615 0.123 1.2292 -178.1567 -0.2232 179.1251 171.3648 -9.1211 -7.9014 171.6127 179.8241 -0.6068 0.2916 179.8607 -179.355 0.0473 0.1588 179.5611 -0.4153 179.5606 -179.9879 -0.0119 0.0911 -179.8691 -179.8854 0.1544 0.3596 -179.6652 -179.68 0.2953 179.8776 -0.0824 -0.4817 -179.8928 179.5459 0.1349 179.3119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.429576 0.000000 2.430863 1.409643 0.000000 2.844494 2.463619 1.386141 0.000000 2.428258 2.803994 2.373905 1.395160 0.000000 1.380228 2.427702 2.767191 2.452238 1.416498 0.000000 2.501492 1.401807 2.411060 3.709986 4.203385 3.736933 0.000000 3.762145 2.429848 2.786339 4.169932 5.015806 4.855944 1.385731 0.000000 4.218548 2.791033 2.378853 3.604958 4.750807 4.999346 2.408539 1.416336 0.000000 3.651705 2.360421 1.343543 2.344916 3.600102 4.110664 2.701384 2.351206 1.325896 0.000000 4.895567 3.671141 4.125547 5.507437 6.341122 6.088585 2.395246 1.340396 2.369739 3.562579 0.000000 5.651073 4.229067 3.619906 4.641958 5.923647 6.347690 3.795872 2.579823 1.449533 2.323612 2.956274 0.000000 3.932912 3.449434 2.164245 1.088424 2.169771 3.443602 4.575297 4.788604 3.932290 2.606948 6.089357 4.678081 0.000000 2.146216 3.423306 3.859650 3.432176 2.173847 1.092719 4.639882 5.845281 6.074657 5.203175 7.027673 7.435444 4.334906 0.000000 2.742994 2.154928 3.401726 4.608363 4.867714 4.110969 1.092588 2.148018 3.404273 3.793960 2.661733 4.713002 5.548118 4.837478 0.000000 3.646272 4.133762 3.576432 2.326967 1.330005 2.394645 5.532287 6.301237 5.909773 4.671164 7.635144 6.965000 2.581618 2.652808 6.186678 0.000000 1.331506 2.342171 3.619842 4.173804 3.675938 2.399576 2.800107 4.185221 4.993011 4.702272 5.063663 6.440488 5.262068 2.683998 2.489564 4.791372 0.000000 6.298782 4.950685 3.982961 4.643274 6.023847 6.733332 4.851313 3.810036 2.460592 2.663695 4.347844 1.410414 4.351817 7.820317 5.860104 6.861170 7.272542 0.000000 7.682730 6.326986 5.361382 5.946461 7.338065 8.103092 6.145793 4.999714 3.740029 4.046463 5.296675 2.431089 5.533704 9.186908 7.112501 8.094607 8.639955 1.384988 0.000000 8.433472 7.022160 6.257724 7.032379 8.403657 9.024427 6.575742 5.279428 4.258762 4.914311 5.222355 2.809965 6.744419 10.116991 7.425254 9.264289 9.250327 2.410591 1.395847 0.000000 7.967397 6.538245 6.038307 7.038134 8.339664 8.747733 5.843194 4.473122 3.765961 4.741831 4.132107 2.424100 6.966025 9.830319 6.560080 9.349755 8.617042 2.789328 2.427684 1.414221 0.000000 6.651804 5.227440 4.866702 5.988349 7.220247 7.505900 4.470357 3.096475 2.513018 3.646061 2.821648 1.416648 6.080355 8.575830 5.182678 8.314678 7.252976 2.433131 2.802951 2.426401 1.380239 0.000000 5.888393 4.654882 3.476522 3.859766 5.250974 6.119743 4.865774 4.079350 2.671061 2.310543 4.887617 2.170227 3.410926 7.183628 5.936391 5.966086 6.989727 1.088935 2.138846 3.392185 3.878251 3.424228 0.000000 8.327190 7.033740 5.932887 6.300900 7.688708 8.596787 7.009744 5.947479 4.619749 4.689801 6.340299 3.425597 5.716191 9.658813 8.017134 8.292567 9.370383 2.160192 1.090593 2.145206 3.410508 3.893335 2.478748 0.000000 9.758183 8.350083 7.553152 8.261412 9.645585 10.319643 7.899150 6.588999 5.589989 6.210794 6.443422 4.141177 7.890581 11.411363 8.729892 10.445835 10.581451 3.627630 2.368482 1.331241 2.377159 3.634957 4.503910 2.603956 0.000000 9.060434 7.641544 7.270865 8.329992 9.604022 9.929308 6.795648 5.412193 4.935776 6.009189 4.783946 3.696880 8.298308 10.999485 7.378382 10.649639 9.593796 4.135669 3.611978 2.323011 1.351256 2.425340 5.223933 4.467546 2.634834 0.000000 6.552943 5.175278 5.108492 6.360490 7.477188 7.561550 4.176112 2.815442 2.764996 4.053969 2.110407 2.181801 6.620077 8.591889 4.692503 8.660388 6.963563 3.426273 3.890336 3.407240 2.133519 1.087469 4.335241 4.980625 4.507896 2.694441 0.000000 3.810112 4.587584 4.279226 3.156175 1.907165 2.438865 5.982088 6.895704 6.652756 5.469341 8.208168 7.786528 3.532509 2.272003 6.501557 0.964899 4.771623 7.763667 9.020611 10.164680 10.190801 9.106551 6.894877 9.244373 11.364777 11.472745 9.382325 0.000000 1.909795 3.179809 4.336446 4.653997 3.882397 2.478332 3.762253 5.146175 5.906529 5.513388 6.023226 7.355971 5.729529 2.341809 3.421763 4.807524 0.965130 8.128275 9.505319 10.164397 9.564254 8.204676 7.775919 10.195054 11.495391 10.554048 7.927554 4.593499 0.000000 4.878961 3.849706 4.590164 5.970494 6.633173 6.175141 2.456325 1.913152 3.191827 4.262066 0.964579 3.913145 6.670142 7.022289 2.299215 7.955919 4.788556 5.296024 6.259277 6.153909 5.010362 3.742848 5.786122 7.301488 7.349024 5.535536 2.922701 8.436249 5.716430 0.000000 10.191127 8.766148 8.091516 8.906453 10.272888 10.852470 8.174789 6.818295 5.976115 6.751410 6.482686 4.542014 8.618167 11.944639 8.922222 11.142428 10.922786 4.292419 3.166600 1.881869 2.368715 3.742652 5.255829 3.545688 0.969114 2.097203 4.437143 12.042086 11.858531 7.334009 0.000000 8.917979 7.528569 7.335050 8.493359 9.700200 9.889616 6.544461 5.185232 4.963314 6.152611 4.356431 3.919047 8.581527 10.934904 7.002228 10.816937 9.325470 4.638103 4.346864 3.165158 1.930013 2.517354 5.717314 5.282853 3.596554 0.963532 2.371421 11.594085 10.289691 4.996536 3.036067 0.000000 C15H11O6(1+) 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 0 276.1568999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;12;18;19;20;21;22;10;11;16;17;25;26;13;14;15;23;24;27;28;29;30;31;32/rA:32nC0C0C0C0C0C0C0C0C0O0O0C0H0H0H0O0O0C0C0C0C0C0H0H0O0O0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.839,-.8689,.0137;2.4139,-.7563,.0141;1.8571,.5383,-.0223;2.6154,1.6979,-.0629;4.003,1.5526,-.065;4.6117,.2742,-.0232;1.5385,-1.8505,.0533;.1641,-1.6733,.0578;-.3479,-.3534,.0178;.5182,.6497,-.0211;-.7023,-2.6946,.1105;-1.7327,.075,.0281;2.1502,2.6814,-.0945;5.7017,.1969,-.0158;1.9542,-2.8603,.0882;4.7317,2.6644,-.1075;4.3268,-2.1072,.0521;-2.0155,1.4498,.1675;-3.3224,1.9081,.1794;-4.3824,1.0101,.044;-4.1119,-.3701,-.1033;-2.8116,-.833,-.1065;-1.2011,2.1647,.2746;-3.5455,2.9695,.294;-5.6412,1.4431,.0518;-5.214,-1.1412,-.233;-2.6282,-1.8986,-.2229;5.6761,2.4666,-.1154;5.2919,-2.1078,.049;-.241,-3.5401,.1628;-6.233,.6831,-.0549;-4.9903,-2.0721,-.3416; 0.7469868 0.1487603 0.1242347 1 -1028.31498985 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.06D-14 1.01D-09 XBig12= 2.72D+02 1.30D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.06D-14 1.01D-09 XBig12= 1.73D+01 7.87D-01. 96 vectors produced by pass 2 Test12= 2.06D-14 1.01D-09 XBig12= 4.67D-01 6.82D-02. 96 vectors produced by pass 3 Test12= 2.06D-14 1.01D-09 XBig12= 5.59D-03 5.93D-03. 96 vectors produced by pass 4 Test12= 2.06D-14 1.01D-09 XBig12= 3.70D-05 6.11D-04. 96 vectors produced by pass 5 Test12= 2.06D-14 1.01D-09 XBig12= 2.05D-07 3.84D-05. 89 vectors produced by pass 6 Test12= 2.06D-14 1.01D-09 XBig12= 9.57D-10 2.16D-06. 50 vectors produced by pass 7 Test12= 2.06D-14 1.01D-09 XBig12= 4.42D-12 1.40D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.01D-09 XBig12= 2.17D-14 9.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 718 with 99 vectors. Isotropic polarizability for W= 0.000000 306.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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0.60681 0.14049 0.10764 0.42380 0.00259 0.00598 0.00292 0.00927 0.01169 1.98578 0.93794 0.08308 0.69395 0.78396 0.58329 0.12874 0.23752 0.35655 0.00571 0.01938 0.00751 0.02476 0.02221 1.98570 0.92328 0.07107 0.72289 0.72785 0.63271 0.07254 0.25348 0.39429 0.00584 0.01562 0.00924 0.02234 0.02263 1.98579 0.90682 0.41254 0.75360 0.76313 0.59076 0.15802 0.07550 0.40466 0.00270 0.00779 0.00266 0.01048 0.00912 0.74839 0.17574 0.01073 0.00843 0.00441 0.74736 0.18242 0.00358 0.01478 0.00462 1.98834 1.08490 0.57905 0.83163 0.98906 1.07769 0.38151 0.52618 0.70539 0.00208 0.00202 0.00145 0.00341 0.00592 1.98829 1.07236 0.60487 0.95313 0.84903 1.10379 0.55869 0.37435 0.72550 0.00197 0.00243 0.00065 0.00411 0.00440 0.74092 0.19206 0.00432 0.01626 0.00480 0.67118 0.03442 0.03848 0.01395 0.01679 0.66745 0.03158 0.03921 0.01323 0.01663 0.66798 0.03111 0.01813 0.03441 0.01707 0.66340 0.04928 0.02378 0.02986 0.01718 0.66906 0.03488 0.01394 0.03746 0.01738 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 C C C C C C C C O O C H H H O O C C C C C H H O O H H H H H H 0.182980 -0.073809 0.225455 -0.107654 0.185160 -0.123790 0.075558 0.098290 0.221887 -0.201632 -0.199887 -0.034809 0.047704 0.043946 0.069420 -0.183323 -0.187035 0.004960 -0.081111 0.129622 0.140518 -0.083569 0.052297 0.047234 -0.178620 -0.243559 0.041637 0.225180 0.231898 0.231295 0.216493 0.227265 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 16 17 18 19 20 21 22 25 26 C C C C C C C C C O O C O O C C C C C O O 0.182980 -0.073809 0.225455 -0.059951 0.185160 -0.079844 0.144977 0.098290 0.221887 -0.201632 0.031408 -0.034809 0.041857 0.044863 0.057257 -0.033877 0.129622 0.140518 -0.041932 0.037873 -0.016294 1.00000 561.997 -16.452 265.624 -0.855 2.861 90.420 365.541 -5.106 250.510 0.136 2.373 96.759 -11.6082 -0.0006 0.0006 0.0010 7.2513 20.0790 32.2566 42.0750 84.2836 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 31.7240 41.8898 84.2488 90.9973 122.5064 200.9882 214.9196 224.6365 225.6293 235.5738 272.3294 277.9265 291.4204 293.1962 310.2258 339.8802 357.5213 383.3852 412.3653 443.8237 455.5951 460.6387 461.5743 467.0415 504.5525 529.7891 552.3077 567.9745 597.1851 598.9934 614.4913 640.8451 664.1805 667.7470 706.3892 722.0709 731.6786 747.1910 761.0765 830.7040 843.3108 852.5662 853.7894 889.1198 905.0678 938.4497 959.8494 995.9430 1024.0856 1053.4689 1125.8882 1151.9999 1155.5084 1169.7051 1181.2500 1194.4116 1202.0002 1242.8731 1263.2526 1285.6118 1293.5504 1314.6647 1349.6322 1365.7092 1393.7624 1405.2542 1419.8626 1440.9749 1452.4958 1518.7632 1537.4029 1560.2005 1581.1032 1610.8169 1655.5492 1664.0936 1679.8939 1701.1527 1728.3660 3206.4544 3229.0349 3237.1679 3260.1585 3261.5542 3277.5299 3801.7311 3871.6139 3880.8269 3887.0334 3904.4912 5.4283 7.4349 7.6074 7.0352 6.7607 5.7905 5.2062 6.9635 6.3835 7.1432 2.6189 3.2954 1.3080 1.4566 5.1226 5.4405 5.1831 2.3354 7.2241 1.4623 2.7233 1.4415 3.2963 4.2516 5.1914 1.0844 7.4329 6.1735 4.9047 5.3350 5.4524 4.2503 5.0987 3.4711 6.8498 5.4158 7.4681 6.6922 5.7334 5.2960 1.6407 1.5005 1.4942 4.3665 1.4399 5.4994 1.4667 1.3332 2.3096 2.7077 2.9077 1.7853 1.5272 1.2582 1.3334 1.3317 1.4392 1.7879 2.0764 1.9621 1.9679 3.0195 1.7378 2.8818 4.4698 5.4499 3.3272 3.8326 5.2621 5.4476 7.4085 5.5730 4.9909 4.7709 6.0077 6.9342 6.9868 7.4463 8.4084 1.0950 1.0941 1.0925 1.0964 1.0951 1.0925 1.0656 1.0670 1.0664 1.0666 1.0665 0.0032 0.0077 0.0318 0.0343 0.0598 0.1378 0.1417 0.2070 0.1915 0.2336 0.1144 0.1500 0.0654 0.0738 0.2905 0.3703 0.3903 0.2023 0.7238 0.1697 0.3330 0.1802 0.4138 0.5464 0.7787 0.1793 1.3359 1.1734 1.0306 1.1278 1.2130 1.0284 1.3252 0.9119 2.0138 1.6637 2.3556 2.2013 1.9567 2.1532 0.6875 0.6426 0.6417 2.0338 0.6950 2.8536 0.7961 0.7791 1.4271 1.7705 2.1716 1.3959 1.2014 1.0143 1.0962 1.1193 1.2251 1.6272 1.9522 1.9107 1.9401 3.0747 1.8650 3.1669 5.1158 6.3409 3.9521 4.6887 6.5410 7.4034 10.3171 7.9928 7.3510 7.2937 9.7015 11.3136 11.6170 12.6962 14.7991 6.6333 6.7215 6.7452 6.8660 6.8635 6.9147 9.0741 9.4230 9.4630 9.4951 9.5796 0.7925 0.7618 3.1130 1.2751 1.1625 0.2157 0.9579 3.2709 4.9309 1.6347 1.7431 48.7949 257.0801 7.7643 72.9250 14.2631 11.7825 94.1393 12.4382 77.1131 85.3499 118.5423 11.5792 5.5120 57.6230 104.4394 12.4315 64.2798 12.7660 49.2790 9.9420 1.2492 39.5790 13.7299 20.9768 0.6457 9.8283 7.8055 23.9921 15.1315 87.3995 15.2667 17.6496 3.7325 40.2183 32.3154 19.4796 2.6418 1.7896 82.3848 14.4899 307.5392 846.8126 672.6525 1161.7283 788.9295 169.2806 105.6373 348.6868 1010.4191 458.1731 1136.3744 105.0388 553.3426 59.3822 1579.4071 937.0712 176.9195 204.0013 689.6641 16.6512 736.4768 559.0206 36.9344 390.3151 579.7575 213.1402 125.3679 735.9004 0.8446 12.6710 4.3737 7.8807 4.3379 27.5277 519.4851 391.7342 370.4247 290.8254 225.8449 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.00 -0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.09 0.00 0.00 0.06 0.00 -0.00 -0.08 0.00 -0.00 -0.09 -0.00 -0.00 -0.06 0.00 -0.00 -0.02 0.01 -0.01 -0.14 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 0.09 -0.00 -0.00 -0.11 0.00 0.01 0.15 0.00 -0.00 -0.03 0.01 0.02 -0.25 0.01 0.03 -0.24 -0.00 0.01 -0.04 -0.01 -0.01 0.14 -0.01 -0.01 0.12 0.01 0.04 -0.40 0.02 0.05 -0.38 0.00 0.01 -0.01 -0.02 -0.03 0.33 -0.02 -0.03 0.26 0.00 0.01 0.17 0.00 0.00 0.00 0.01 -0.01 -0.17 -0.01 -0.00 0.14 -0.02 -0.04 0.41 -0.00 0.00 0.18 -0.00 0.01 0.02 0.00 0.00 -0.12 0.01 -0.00 -0.16 0.01 -0.01 -0.02 0.01 -0.00 0.15 -0.00 0.01 -0.01 -0.00 0.01 -0.13 0.00 0.01 -0.18 0.00 0.01 -0.21 -0.01 0.01 -0.18 0.00 0.01 -0.13 0.02 -0.00 -0.28 0.00 -0.01 0.27 -0.01 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2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,24=10,25=1,30=1,67=1,70=2201,72=9,74=-58,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=9/2 8/6=1,10=90,11=11/1 9/8=-1,42=1/14 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 cyanidin wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cyanidin.chk" Charge = 1 Multiplicity = 1 0.000000 1.429576 0.000000 2.430863 1.409643 0.000000 2.844494 2.463619 1.386141 0.000000 2.428258 2.803994 2.373905 1.395160 0.000000 1.380228 2.427702 2.767191 2.452238 1.416498 0.000000 2.501492 1.401807 2.411060 3.709986 4.203385 3.736933 0.000000 3.762145 2.429848 2.786339 4.169932 5.015806 4.855944 1.385731 0.000000 4.218548 2.791033 2.378853 3.604958 4.750807 4.999346 2.408539 1.416336 0.000000 3.651705 2.360421 1.343543 2.344916 3.600102 4.110664 2.701384 2.351206 1.325896 0.000000 4.895567 3.671141 4.125547 5.507437 6.341122 6.088585 2.395246 1.340396 2.369739 3.562579 0.000000 5.651073 4.229067 3.619906 4.641958 5.923647 6.347690 3.795872 2.579823 1.449533 2.323612 2.956274 0.000000 3.932912 3.449434 2.164245 1.088424 2.169771 3.443602 4.575297 4.788604 3.932290 2.606948 6.089357 4.678081 0.000000 2.146216 3.423306 3.859650 3.432176 2.173847 1.092719 4.639882 5.845281 6.074657 5.203175 7.027673 7.435444 4.334906 0.000000 2.742994 2.154928 3.401726 4.608363 4.867714 4.110969 1.092588 2.148018 3.404273 3.793960 2.661733 4.713002 5.548118 4.837478 0.000000 3.646272 4.133762 3.576432 2.326967 1.330005 2.394645 5.532287 6.301237 5.909773 4.671164 7.635144 6.965000 2.581618 2.652808 6.186678 0.000000 1.331506 2.342171 3.619842 4.173804 3.675938 2.399576 2.800107 4.185221 4.993011 4.702272 5.063663 6.440488 5.262068 2.683998 2.489564 4.791372 0.000000 6.298782 4.950685 3.982961 4.643274 6.023847 6.733332 4.851313 3.810036 2.460592 2.663695 4.347844 1.410414 4.351817 7.820317 5.860104 6.861170 7.272542 0.000000 7.682730 6.326986 5.361382 5.946461 7.338065 8.103092 6.145793 4.999714 3.740029 4.046463 5.296675 2.431089 5.533704 9.186908 7.112501 8.094607 8.639955 1.384988 0.000000 8.433472 7.022160 6.257724 7.032379 8.403657 9.024427 6.575742 5.279428 4.258762 4.914311 5.222355 2.809965 6.744419 10.116991 7.425254 9.264289 9.250327 2.410591 1.395847 0.000000 7.967397 6.538245 6.038307 7.038134 8.339664 8.747733 5.843194 4.473122 3.765961 4.741831 4.132107 2.424100 6.966025 9.830319 6.560080 9.349755 8.617042 2.789328 2.427684 1.414221 0.000000 6.651804 5.227440 4.866702 5.988349 7.220247 7.505900 4.470357 3.096475 2.513018 3.646061 2.821648 1.416648 6.080355 8.575830 5.182678 8.314678 7.252976 2.433131 2.802951 2.426401 1.380239 0.000000 5.888393 4.654882 3.476522 3.859766 5.250974 6.119743 4.865774 4.079350 2.671061 2.310543 4.887617 2.170227 3.410926 7.183628 5.936391 5.966086 6.989727 1.088935 2.138846 3.392185 3.878251 3.424228 0.000000 8.327190 7.033740 5.932887 6.300900 7.688708 8.596787 7.009744 5.947479 4.619749 4.689801 6.340299 3.425597 5.716191 9.658813 8.017134 8.292567 9.370383 2.160192 1.090593 2.145206 3.410508 3.893335 2.478748 0.000000 9.758183 8.350083 7.553152 8.261412 9.645585 10.319643 7.899150 6.588999 5.589989 6.210794 6.443422 4.141177 7.890581 11.411363 8.729892 10.445835 10.581451 3.627630 2.368482 1.331241 2.377159 3.634957 4.503910 2.603956 0.000000 9.060434 7.641544 7.270865 8.329992 9.604022 9.929308 6.795648 5.412193 4.935776 6.009189 4.783946 3.696880 8.298308 10.999485 7.378382 10.649639 9.593796 4.135669 3.611978 2.323011 1.351256 2.425340 5.223933 4.467546 2.634834 0.000000 6.552943 5.175278 5.108492 6.360490 7.477188 7.561550 4.176112 2.815442 2.764996 4.053969 2.110407 2.181801 6.620077 8.591889 4.692503 8.660388 6.963563 3.426273 3.890336 3.407240 2.133519 1.087469 4.335241 4.980625 4.507896 2.694441 0.000000 3.810112 4.587584 4.279226 3.156175 1.907165 2.438865 5.982088 6.895704 6.652756 5.469341 8.208168 7.786528 3.532509 2.272003 6.501557 0.964899 4.771623 7.763667 9.020611 10.164680 10.190801 9.106551 6.894877 9.244373 11.364777 11.472745 9.382325 0.000000 1.909795 3.179809 4.336446 4.653997 3.882397 2.478332 3.762253 5.146175 5.906529 5.513388 6.023226 7.355971 5.729529 2.341809 3.421763 4.807524 0.965130 8.128275 9.505319 10.164397 9.564254 8.204676 7.775919 10.195054 11.495391 10.554048 7.927554 4.593499 0.000000 4.878961 3.849706 4.590164 5.970494 6.633173 6.175141 2.456325 1.913152 3.191827 4.262066 0.964579 3.913145 6.670142 7.022289 2.299215 7.955919 4.788556 5.296024 6.259277 6.153909 5.010362 3.742848 5.786122 7.301488 7.349024 5.535536 2.922701 8.436249 5.716430 0.000000 10.191127 8.766148 8.091516 8.906453 10.272888 10.852470 8.174789 6.818295 5.976115 6.751410 6.482686 4.542014 8.618167 11.944639 8.922222 11.142428 10.922786 4.292419 3.166600 1.881869 2.368715 3.742652 5.255829 3.545688 0.969114 2.097203 4.437143 12.042086 11.858531 7.334009 0.000000 8.917979 7.528569 7.335050 8.493359 9.700200 9.889616 6.544461 5.185232 4.963314 6.152611 4.356431 3.919047 8.581527 10.934904 7.002228 10.816937 9.325470 4.638103 4.346864 3.165158 1.930013 2.517354 5.717314 5.282853 3.596554 0.963532 2.371421 11.594085 10.289691 4.996536 3.036067 0.000000 C15H11O6(1+) 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 0 276.1568999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;12;18;19;20;21;22;10;11;16;17;25;26;13;14;15;23;24;27;28;29;30;31;32/rA:32nC0C0C0C0C0C0C0C0C0O0O0C0H0H0H0O0O0C0C0C0C0C0H0H0O0O0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.839,-.8689,.0137;2.4139,-.7563,.0141;1.8571,.5383,-.0223;2.6154,1.6979,-.0629;4.003,1.5526,-.065;4.6117,.2742,-.0232;1.5385,-1.8505,.0533;.1641,-1.6733,.0578;-.3479,-.3534,.0178;.5182,.6497,-.0211;-.7023,-2.6946,.1105;-1.7327,.075,.0281;2.1502,2.6814,-.0945;5.7017,.1969,-.0158;1.9542,-2.8603,.0882;4.7317,2.6644,-.1075;4.3268,-2.1072,.0521;-2.0155,1.4498,.1675;-3.3224,1.9081,.1794;-4.3824,1.0101,.044;-4.1119,-.3701,-.1033;-2.8116,-.833,-.1065;-1.2011,2.1647,.2746;-3.5455,2.9695,.294;-5.6412,1.4431,.0518;-5.214,-1.1412,-.233;-2.6282,-1.8986,-.2229;5.6761,2.4666,-.1154;5.2919,-2.1078,.049;-.241,-3.5401,.1628;-6.233,.6831,-.0549;-4.9903,-2.0721,-.3416; 0.7469868 0.1487603 0.1242347 1 -1028.31498985 PT5257.600S 2021-05-19T02:53:33.000 -19.40186 -19.33636 -19.33610 -19.32992 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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 C C C C C C C C O O C H H H O O C C C C C H H O O H H H H H H 0.182980 -0.073809 0.225455 -0.107654 0.185160 -0.123790 0.075558 0.098290 0.221887 -0.201633 -0.199887 -0.034809 0.047704 0.043946 0.069420 -0.183323 -0.187035 0.004960 -0.081111 0.129622 0.140518 -0.083569 0.052297 0.047234 -0.178620 -0.243559 0.041637 0.225179 0.231898 0.231295 0.216493 0.227265 1.00000 alpha 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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2.184725 2.211808 2.220191 2.223901 2.235357 2.266438 2.271371 2.277077 2.281492 2.282832 2.284813 2.292056 2.304942 2.307077 2.330740 2.331688 2.344398 2.359231 2.366893 2.381243 2.394822 2.421917 2.466660 2.487643 2.525143 2.542149 2.595454 2.598190 2.617846 2.644357 2.657875 2.691344 2.693533 2.711387 2.726686 2.741846 2.766651 2.818948 2.839451 2.849569 2.879016 2.900700 2.911149 2.927139 2.944485 2.953575 2.956910 2.959148 2.971180 2.980800 3.030265 3.034978 3.045211 3.048125 3.066131 3.093906 3.097535 3.111243 3.127198 3.162221 3.212091 3.258759 3.315984 3.345100 3.359719 3.384793 3.443333 3.521884 3.538975 3.556363 3.597015 3.622730 3.707234 3.731041 3.848204 3.869635 3.896717 3.915914 3.930995 28.747490 28.750431 28.751832 28.754194 28.752744 28.753109 15.746901 15.744293 15.747420 15.747373 15.749221 15.747484 15.746842 15.745738 15.747606 15.749932 15.748673 15.749545 15.746859 15.746850 15.749541 2.786340 2.766492 2.772325 2.664974 2.785263 2.899025 1.800261 1.819562 1.849802 1.870997 1.922683 1.877417 1.942953 1.886397 1.828953 1.839484 1.688496 1.814813 1.939719 1.888446 1.718616 1.633730 1.824720 1.627245 1.774199 1.637991 1.829611 1.716736 1.706944 1.631452 1.706155 1.410526 1.481911 1.568708 1.754045 2.082275 1.878425 1.688292 1.999879 1.968352 2.092113 2.044532 2.107812 2.110109 2.118202 1.410250 1.849729 1.718079 1.679220 1.539231 1.415534 1.706177 1.694169 1.652128 1.685195 1.656275 1.470602 1.673410 1.154033 1.196424 1.181913 1.087836 1.876299 1.173584 1.634861 1.346019 1.163198 1.102737 1.540166 1.659800 1.739776 1.853574 1.460870 1.643420 1.562264 1.587804 1.902572 1.985645 2.185678 2.066526 1.572262 1.545427 1.861684 1.536790 1.811661 1.637386 1.834409 1.780866 2.168091 1.900784 1.748911 1.871213 2.192518 1.961027 1.861749 2.297068 2.185589 2.015650 2.163922 2.372157 1.871649 1.971891 1.867635 1.866913 2.548822 2.184127 2.118786 2.346946 2.300974 1.968824 1.913972 1.929545 2.470551 1.980192 2.435473 2.025699 2.508002 2.369016 2.421797 2.098523 2.644947 2.085594 2.655883 2.116012 2.577149 2.778681 2.684740 2.701563 2.259922 2.638483 2.492334 2.711028 2.166185 2.662141 2.811593 2.773474 2.304224 2.116489 2.693238 2.956904 3.147784 3.384726 3.009303 2.982351 2.842975 2.960489 2.828174 2.784828 2.696040 2.568854 2.830545 2.666575 2.644959 2.973225 3.165737 3.486005 2.857046 3.473644 2.643273 3.552934 2.790678 3.045846 3.329181 2.955403 3.137052 2.922726 2.713692 2.689538 2.846272 2.775344 2.445693 2.732325 2.502549 2.699603 2.500558 2.495782 2.547001 2.347745 2.300376 2.438015 2.615376 2.456879 2.386440 2.629470 2.483397 3.058811 2.850166 2.409753 2.452193 2.464309 2.836797 2.682720 2.855346 2.834044 3.212504 2.659125 2.786876 2.550340 3.097628 2.897376 2.579070 3.413163 2.666140 3.343146 3.313249 3.015620 3.490572 3.085958 2.997769 3.068179 2.852966 3.078921 2.876153 3.200619 3.244927 3.112397 3.193068 3.130596 3.171403 2.778521 2.911749 3.117272 3.112337 2.882371 3.501179 3.476743 3.420559 3.094661 3.244164 3.393816 3.387726 3.263733 3.476140 3.482580 3.178132 3.437118 3.338455 3.102509 3.581472 3.745881 3.782415 3.655938 3.835476 3.367341 3.586458 3.739988 3.880719 3.646221 3.512498 3.409121 3.598277 3.749863 3.481151 3.845496 4.167366 3.976720 3.473155 3.995166 4.108282 3.658394 4.062933 4.069901 3.546880 3.526808 3.549014 4.086073 4.077852 3.592669 4.243057 3.582226 4.224949 3.773419 4.211963 3.770377 4.369881 4.501080 4.407220 3.919790 4.482321 3.974832 4.562935 4.568439 4.485902 4.567997 4.553962 4.642193 4.644145 4.622279 4.462900 4.715392 4.778422 4.776796 4.485169 4.492821 4.524062 4.750273 4.486400 4.880682 4.489977 4.774615 4.812331 4.586164 4.629028 4.669109 4.720491 4.675501 4.897929 5.009842 5.105825 5.029161 5.238999 5.243103 5.247787 5.301212 5.367928 5.369055 5.528974 5.536676 5.496655 5.548281 5.520327 5.759837 5.735087 5.881485 5.860408 5.922208 5.910786 5.915232 1.018986894111D+03 7.8887 -6.2168 -0.1962 10.0458 -23.0950 -86.9615 -120.6081 7.9808 1.8379 0.7288 53.7932 -10.0733 -43.7199 7.9808 1.8379 0.7288 300.3293 -87.9814 -1.2243 5.3338 -60.5199 -13.3327 -2.7431 -5.6202 1.5501 -7.3639 -4515.5469 -1334.6646 -124.9891 400.3135 45.6816 46.0712 -0.6294 5.9403 -2.1032 -1333.3264 -1412.4574 -309.8336 9.9765 10.8564 10.8961 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODE9 FAZA 2021-05-19T00:00:00.000 0 cyanidin wfn stability 1 1 Version=ES64L-G16RevA.03 State=1-A HF=-1028.3149899 RMSD=1.012e-09 Dipole=-1.868795,0.0631881,-3.4820165 Quadrupole=-4.0161895,-32.4999836,36.5161731,-0.753042,-13.7092529,1.4249363 PG=C01 [X(C15H11O6)] 0 0.0422489935 -0.0232078517 -0.0110677412 0 -0.0948067598 -0.0196878002 1.4119184454 0 1.0830563545 0.0213191945 2.1852549536 0 2.3568252206 0.063002221 1.6401290753 0 2.4551261888 0.0611700679 0.2484380755 0 1.3022352232 0.0146609354 -0.5732340124 0 -1.324510369 -0.0594503364 2.0837159044 0 -1.3891454749 -0.0600830796 3.4679381664 0 -0.1785185288 -0.0154126867 4.2016924687 0 0.9599132977 0.0238465309 3.5231407426 0 -2.5455317839 -0.1131211272 4.1436750045 0 0.0025102693 -0.0211816174 5.6398653256 0 3.24430172 0.0982516274 2.2692624917 0 1.4157623103 0.004327296 -1.6599908994 0 -2.2465576269 -0.0979768312 1.4988290415 0 3.676640964 0.1047144971 -0.2758884025 0 -1.0922671189 -0.0659588543 -0.7067355911 0 1.3073482325 -0.1563870495 6.1579228952 0 1.5313787066 -0.1637807638 7.5246517141 0 0.4624147855 -0.0279783332 8.411930086 0 -0.8500485962 0.1151294853 7.9049974732 0 -1.0797115623 0.1138264979 6.5440008726 0 2.1532570336 -0.2637171088 5.4806506504 0 2.537958757 -0.2752252831 7.9293365919 0 0.669825539 -0.0315135701 9.7269098127 0 -1.8013332033 0.2456140443 8.8557468246 0 -2.0973358464 0.2271282625 6.1776781055 0 3.6461767236 0.1096949449 -1.2402934649 0 -0.9250115907 -0.0652488529 -1.6572618303 0 -3.2977557959 -0.1687445214 3.5424440363 0 -0.181763673 0.0747090082 10.1771267421 0 -2.6793413897 0.3512810544 8.4732154423 Gaussian 16 19-May-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 90 C1[X(C15H11O6)] RwB97XD Gen SP #wb97xd/ChkBasis SCF=tight gfinput Integral(UltraFineGrid) #P iop(6/7=3) geom=check guess=read pop=NBOread scrf=(solvent=dichloromethane) 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 0 276.1568999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;12;18;19;20;21;22;10;11;16;17;25;26;13;14;15;23;24;27;28;29;30;31;32/rA:32nC0C0C0C0C0C0C0C0C0O0O0C0H0H0H0O0O0C0C0C0C0C0H0H0O0O0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0422,-.0232,-.0111;-.0948,-.0197,1.4119;1.0831,.0213,2.1853;2.3568,.063,1.6401;2.4551,.0612,.2484;1.3022,.0147,-.5732;-1.3245,-.0595,2.0837;-1.3891,-.0601,3.4679;-.1785,-.0154,4.2017;.9599,.0238,3.5231;-2.5455,-.1131,4.1437;.0025,-.0212,5.6399;3.2443,.0983,2.2693;1.4158,.0043,-1.66;-2.2466,-.098,1.4988;3.6766,.1047,-.2759;-1.0923,-.066,-.7067;1.3073,-.1564,6.1579;1.5314,-.1638,7.5247;.4624,-.028,8.4119;-.85,.1151,7.905;-1.0797,.1138,6.544;2.1533,-.2637,5.4807;2.538,-.2752,7.9293;.6698,-.0315,9.7269;-1.8013,.2456,8.8557;-2.0973,.2271,6.1777;3.6462,.1097,-1.2403;-.925,-.0652,-1.6573;-3.2978,-.1687,3.5424;-.1818,.0747,10.1771;-2.6793,.3513,8.4732; mem=28000Mb nproc=16 Chk=cyanidin.chk #wb97xd/ChkBasis SCF=tight gfinput Integral(UltraFineGrid) #P iop(6/7= 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,24=10,25=1,30=1,67=1,70=2201,72=9,74=-58,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=9/2 6/7=3,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 cyanidin NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cyanidin.chk" Charge = 1 Multiplicity = 1 0.000000 1.429576 0.000000 2.430863 1.409643 0.000000 2.844494 2.463619 1.386141 0.000000 2.428258 2.803994 2.373905 1.395160 0.000000 1.380228 2.427702 2.767191 2.452238 1.416498 0.000000 2.501492 1.401807 2.411060 3.709986 4.203385 3.736933 0.000000 3.762145 2.429848 2.786339 4.169932 5.015806 4.855944 1.385731 0.000000 4.218548 2.791033 2.378853 3.604958 4.750807 4.999346 2.408539 1.416336 0.000000 3.651705 2.360421 1.343543 2.344916 3.600102 4.110664 2.701384 2.351206 1.325896 0.000000 4.895567 3.671141 4.125547 5.507437 6.341122 6.088585 2.395246 1.340396 2.369739 3.562579 0.000000 5.651073 4.229067 3.619906 4.641958 5.923647 6.347690 3.795872 2.579823 1.449533 2.323612 2.956274 0.000000 3.932912 3.449434 2.164245 1.088424 2.169771 3.443602 4.575297 4.788604 3.932290 2.606948 6.089357 4.678081 0.000000 2.146216 3.423306 3.859650 3.432176 2.173847 1.092719 4.639882 5.845281 6.074657 5.203175 7.027673 7.435444 4.334906 0.000000 2.742994 2.154928 3.401726 4.608363 4.867714 4.110969 1.092588 2.148018 3.404273 3.793960 2.661733 4.713002 5.548118 4.837478 0.000000 3.646272 4.133762 3.576432 2.326967 1.330005 2.394645 5.532287 6.301237 5.909773 4.671164 7.635144 6.965000 2.581618 2.652808 6.186678 0.000000 1.331506 2.342171 3.619842 4.173804 3.675938 2.399576 2.800107 4.185221 4.993011 4.702272 5.063663 6.440488 5.262068 2.683998 2.489564 4.791372 0.000000 6.298782 4.950685 3.982961 4.643274 6.023847 6.733332 4.851313 3.810036 2.460592 2.663695 4.347844 1.410414 4.351817 7.820317 5.860104 6.861170 7.272542 0.000000 7.682730 6.326986 5.361382 5.946461 7.338065 8.103092 6.145793 4.999714 3.740029 4.046463 5.296675 2.431089 5.533704 9.186908 7.112501 8.094607 8.639955 1.384988 0.000000 8.433472 7.022160 6.257724 7.032379 8.403657 9.024427 6.575742 5.279428 4.258762 4.914311 5.222355 2.809965 6.744419 10.116991 7.425254 9.264289 9.250327 2.410591 1.395847 0.000000 7.967397 6.538245 6.038307 7.038134 8.339664 8.747733 5.843194 4.473122 3.765961 4.741831 4.132107 2.424100 6.966025 9.830319 6.560080 9.349755 8.617042 2.789328 2.427684 1.414221 0.000000 6.651804 5.227440 4.866702 5.988349 7.220247 7.505900 4.470357 3.096475 2.513018 3.646061 2.821648 1.416648 6.080355 8.575830 5.182678 8.314678 7.252976 2.433131 2.802951 2.426401 1.380239 0.000000 5.888393 4.654882 3.476522 3.859766 5.250974 6.119743 4.865774 4.079350 2.671061 2.310543 4.887617 2.170227 3.410926 7.183628 5.936391 5.966086 6.989727 1.088935 2.138846 3.392185 3.878251 3.424228 0.000000 8.327190 7.033740 5.932887 6.300900 7.688708 8.596787 7.009744 5.947479 4.619749 4.689801 6.340299 3.425597 5.716191 9.658813 8.017134 8.292567 9.370383 2.160192 1.090593 2.145206 3.410508 3.893335 2.478748 0.000000 9.758183 8.350083 7.553152 8.261412 9.645585 10.319643 7.899150 6.588999 5.589989 6.210794 6.443422 4.141177 7.890581 11.411363 8.729892 10.445835 10.581451 3.627630 2.368482 1.331241 2.377159 3.634957 4.503910 2.603956 0.000000 9.060434 7.641544 7.270865 8.329992 9.604022 9.929308 6.795648 5.412193 4.935776 6.009189 4.783946 3.696880 8.298308 10.999485 7.378382 10.649639 9.593796 4.135669 3.611978 2.323011 1.351256 2.425340 5.223933 4.467546 2.634834 0.000000 6.552943 5.175278 5.108492 6.360490 7.477188 7.561550 4.176112 2.815442 2.764996 4.053969 2.110407 2.181801 6.620077 8.591889 4.692503 8.660388 6.963563 3.426273 3.890336 3.407240 2.133519 1.087469 4.335241 4.980625 4.507896 2.694441 0.000000 3.810112 4.587584 4.279226 3.156175 1.907165 2.438865 5.982088 6.895704 6.652756 5.469341 8.208168 7.786528 3.532509 2.272003 6.501557 0.964899 4.771623 7.763667 9.020611 10.164680 10.190801 9.106551 6.894877 9.244373 11.364777 11.472745 9.382325 0.000000 1.909795 3.179809 4.336446 4.653997 3.882397 2.478332 3.762253 5.146175 5.906529 5.513388 6.023226 7.355971 5.729529 2.341809 3.421763 4.807524 0.965130 8.128275 9.505319 10.164397 9.564254 8.204676 7.775919 10.195054 11.495391 10.554048 7.927554 4.593499 0.000000 4.878961 3.849706 4.590164 5.970494 6.633173 6.175141 2.456325 1.913152 3.191827 4.262066 0.964579 3.913145 6.670142 7.022289 2.299215 7.955919 4.788556 5.296024 6.259277 6.153909 5.010362 3.742848 5.786122 7.301488 7.349024 5.535536 2.922701 8.436249 5.716430 0.000000 10.191127 8.766148 8.091516 8.906453 10.272888 10.852470 8.174789 6.818295 5.976115 6.751410 6.482686 4.542014 8.618167 11.944639 8.922222 11.142428 10.922786 4.292419 3.166600 1.881869 2.368715 3.742652 5.255829 3.545688 0.969114 2.097203 4.437143 12.042086 11.858531 7.334009 0.000000 8.917979 7.528569 7.335050 8.493359 9.700200 9.889616 6.544461 5.185232 4.963314 6.152611 4.356431 3.919047 8.581527 10.934904 7.002228 10.816937 9.325470 4.638103 4.346864 3.165158 1.930013 2.517354 5.717314 5.282853 3.596554 0.963532 2.371421 11.594085 10.289691 4.996536 3.036067 0.000000 C15H11O6(1+) 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 0 276.1568999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;12;18;19;20;21;22;10;11;16;17;25;26;13;14;15;23;24;27;28;29;30;31;32/rA:32nC0C0C0C0C0C0C0C0C0O0O0C0H0H0H0O0O0C0C0C0C0C0H0H0O0O0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.839,-.8689,.0137;2.4139,-.7563,.0141;1.8571,.5383,-.0223;2.6154,1.6979,-.0629;4.003,1.5526,-.065;4.6117,.2742,-.0232;1.5385,-1.8505,.0533;.1641,-1.6733,.0578;-.3479,-.3534,.0178;.5182,.6497,-.0211;-.7023,-2.6946,.1105;-1.7327,.075,.0281;2.1502,2.6814,-.0945;5.7017,.1969,-.0158;1.9542,-2.8603,.0882;4.7317,2.6644,-.1075;4.3268,-2.1072,.0521;-2.0155,1.4498,.1675;-3.3224,1.9081,.1794;-4.3824,1.0101,.044;-4.1119,-.3701,-.1033;-2.8116,-.833,-.1065;-1.2011,2.1647,.2746;-3.5455,2.9695,.294;-5.6412,1.4431,.0518;-5.214,-1.1412,-.233;-2.6282,-1.8986,-.2229;5.6761,2.4666,-.1154;5.2919,-2.1078,.049;-.241,-3.5401,.1628;-6.233,.6831,-.0549;-4.9903,-2.0721,-.3416; 0.7469868 0.1487603 0.1242347 1 -1028.31498985 PT274.600S 2021-05-19T02:53:52.000 -19.40186 -19.33636 -19.33610 -19.32992 -19.31970 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-43.7199 7.9808 1.8379 0.7288 300.3292 -87.9813 -1.2243 5.3338 -60.5200 -13.3327 -2.7431 -5.6202 1.5501 -7.3639 -4515.5468 -1334.6646 -124.9891 400.3134 45.6816 46.0712 -0.6294 5.9403 -2.1032 -1333.3265 -1412.4574 -309.8336 9.9765 10.8564 10.8961 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODE9 FAZA 2021-05-19T00:00:00.000 0 cyanidinNBO analysis 1 1 Version=ES64L-G16RevA.03 State=1-A HF=-1028.3149899 RMSD=8.825e-10 Dipole=-1.8687948,0.0631881,-3.4820153 Quadrupole=-4.0161898,-32.4999804,36.5161702,-0.7530422,-13.7092536,1.4249364 PG=C01 [X(C15H11O6)] 0 0.0422489935 -0.0232078517 -0.0110677412 0 -0.0948067598 -0.0196878002 1.4119184454 0 1.0830563545 0.0213191945 2.1852549536 0 2.3568252206 0.063002221 1.6401290753 0 2.4551261888 0.0611700679 0.2484380755 0 1.3022352232 0.0146609354 -0.5732340124 0 -1.324510369 -0.0594503364 2.0837159044 0 -1.3891454749 -0.0600830796 3.4679381664 0 -0.1785185288 -0.0154126867 4.2016924687 0 0.9599132977 0.0238465309 3.5231407426 0 -2.5455317839 -0.1131211272 4.1436750045 0 0.0025102693 -0.0211816174 5.6398653256 0 3.24430172 0.0982516274 2.2692624917 0 1.4157623103 0.004327296 -1.6599908994 0 -2.2465576269 -0.0979768312 1.4988290415 0 3.676640964 0.1047144971 -0.2758884025 0 -1.0922671189 -0.0659588543 -0.7067355911 0 1.3073482325 -0.1563870495 6.1579228952 0 1.5313787066 -0.1637807638 7.5246517141 0 0.4624147855 -0.0279783332 8.411930086 0 -0.8500485962 0.1151294853 7.9049974732 0 -1.0797115623 0.1138264979 6.5440008726 0 2.1532570336 -0.2637171088 5.4806506504 0 2.537958757 -0.2752252831 7.9293365919 0 0.669825539 -0.0315135701 9.7269098127 0 -1.8013332033 0.2456140443 8.8557468246 0 -2.0973358464 0.2271282625 6.1776781055 0 3.6461767236 0.1096949449 -1.2402934649 0 -0.9250115907 -0.0652488529 -1.6572618303 0 -3.2977557959 -0.1687445214 3.5424440363 0 -0.181763673 0.0747090082 10.1771267421 0 -2.6793413897 0.3512810544 8.4732154423 Gaussian 16 19-May-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 90 C1[X(C15H11O6)] RwB97XD Gen SP #wb97xd/ChkBasis SCF=tight gfinput Integral(UltraFineGrid) #P iop(6/7=3) geom=check guess=read output=wfx scrf=(solvent=dichloromethane) 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 0 276.1568999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;12;18;19;20;21;22;10;11;16;17;25;26;13;14;15;23;24;27;28;29;30;31;32/rA:32nC0C0C0C0C0C0C0C0C0O0O0C0H0H0H0O0O0C0C0C0C0C0H0H0O0O0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0422,-.0232,-.0111;-.0948,-.0197,1.4119;1.0831,.0213,2.1853;2.3568,.063,1.6401;2.4551,.0612,.2484;1.3022,.0147,-.5732;-1.3245,-.0595,2.0837;-1.3891,-.0601,3.4679;-.1785,-.0154,4.2017;.9599,.0238,3.5231;-2.5455,-.1131,4.1437;.0025,-.0212,5.6399;3.2443,.0983,2.2693;1.4158,.0043,-1.66;-2.2466,-.098,1.4988;3.6766,.1047,-.2759;-1.0923,-.066,-.7067;1.3073,-.1564,6.1579;1.5314,-.1638,7.5247;.4624,-.028,8.4119;-.85,.1151,7.905;-1.0797,.1138,6.544;2.1533,-.2637,5.4807;2.538,-.2752,7.9293;.6698,-.0315,9.7269;-1.8013,.2456,8.8557;-2.0973,.2271,6.1777;3.6462,.1097,-1.2403;-.925,-.0652,-1.6573;-3.2978,-.1687,3.5424;-.1818,.0747,10.1771;-2.6793,.3513,8.4732; mem=28000Mb nproc=16 Chk=cyanidin.chk #wb97xd/ChkBasis SCF=tight gfinput Integral(UltraFineGrid) #P iop(6/7= 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,24=10,25=1,30=1,67=1,70=2201,72=9,74=-58,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=9/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 cyanidin wfn analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cyanidin.chk" Charge = 1 Multiplicity = 1 0.000000 1.429576 0.000000 2.430863 1.409643 0.000000 2.844494 2.463619 1.386141 0.000000 2.428258 2.803994 2.373905 1.395160 0.000000 1.380228 2.427702 2.767191 2.452238 1.416498 0.000000 2.501492 1.401807 2.411060 3.709986 4.203385 3.736933 0.000000 3.762145 2.429848 2.786339 4.169932 5.015806 4.855944 1.385731 0.000000 4.218548 2.791033 2.378853 3.604958 4.750807 4.999346 2.408539 1.416336 0.000000 3.651705 2.360421 1.343543 2.344916 3.600102 4.110664 2.701384 2.351206 1.325896 0.000000 4.895567 3.671141 4.125547 5.507437 6.341122 6.088585 2.395246 1.340396 2.369739 3.562579 0.000000 5.651073 4.229067 3.619906 4.641958 5.923647 6.347690 3.795872 2.579823 1.449533 2.323612 2.956274 0.000000 3.932912 3.449434 2.164245 1.088424 2.169771 3.443602 4.575297 4.788604 3.932290 2.606948 6.089357 4.678081 0.000000 2.146216 3.423306 3.859650 3.432176 2.173847 1.092719 4.639882 5.845281 6.074657 5.203175 7.027673 7.435444 4.334906 0.000000 2.742994 2.154928 3.401726 4.608363 4.867714 4.110969 1.092588 2.148018 3.404273 3.793960 2.661733 4.713002 5.548118 4.837478 0.000000 3.646272 4.133762 3.576432 2.326967 1.330005 2.394645 5.532287 6.301237 5.909773 4.671164 7.635144 6.965000 2.581618 2.652808 6.186678 0.000000 1.331506 2.342171 3.619842 4.173804 3.675938 2.399576 2.800107 4.185221 4.993011 4.702272 5.063663 6.440488 5.262068 2.683998 2.489564 4.791372 0.000000 6.298782 4.950685 3.982961 4.643274 6.023847 6.733332 4.851313 3.810036 2.460592 2.663695 4.347844 1.410414 4.351817 7.820317 5.860104 6.861170 7.272542 0.000000 7.682730 6.326986 5.361382 5.946461 7.338065 8.103092 6.145793 4.999714 3.740029 4.046463 5.296675 2.431089 5.533704 9.186908 7.112501 8.094607 8.639955 1.384988 0.000000 8.433472 7.022160 6.257724 7.032379 8.403657 9.024427 6.575742 5.279428 4.258762 4.914311 5.222355 2.809965 6.744419 10.116991 7.425254 9.264289 9.250327 2.410591 1.395847 0.000000 7.967397 6.538245 6.038307 7.038134 8.339664 8.747733 5.843194 4.473122 3.765961 4.741831 4.132107 2.424100 6.966025 9.830319 6.560080 9.349755 8.617042 2.789328 2.427684 1.414221 0.000000 6.651804 5.227440 4.866702 5.988349 7.220247 7.505900 4.470357 3.096475 2.513018 3.646061 2.821648 1.416648 6.080355 8.575830 5.182678 8.314678 7.252976 2.433131 2.802951 2.426401 1.380239 0.000000 5.888393 4.654882 3.476522 3.859766 5.250974 6.119743 4.865774 4.079350 2.671061 2.310543 4.887617 2.170227 3.410926 7.183628 5.936391 5.966086 6.989727 1.088935 2.138846 3.392185 3.878251 3.424228 0.000000 8.327190 7.033740 5.932887 6.300900 7.688708 8.596787 7.009744 5.947479 4.619749 4.689801 6.340299 3.425597 5.716191 9.658813 8.017134 8.292567 9.370383 2.160192 1.090593 2.145206 3.410508 3.893335 2.478748 0.000000 9.758183 8.350083 7.553152 8.261412 9.645585 10.319643 7.899150 6.588999 5.589989 6.210794 6.443422 4.141177 7.890581 11.411363 8.729892 10.445835 10.581451 3.627630 2.368482 1.331241 2.377159 3.634957 4.503910 2.603956 0.000000 9.060434 7.641544 7.270865 8.329992 9.604022 9.929308 6.795648 5.412193 4.935776 6.009189 4.783946 3.696880 8.298308 10.999485 7.378382 10.649639 9.593796 4.135669 3.611978 2.323011 1.351256 2.425340 5.223933 4.467546 2.634834 0.000000 6.552943 5.175278 5.108492 6.360490 7.477188 7.561550 4.176112 2.815442 2.764996 4.053969 2.110407 2.181801 6.620077 8.591889 4.692503 8.660388 6.963563 3.426273 3.890336 3.407240 2.133519 1.087469 4.335241 4.980625 4.507896 2.694441 0.000000 3.810112 4.587584 4.279226 3.156175 1.907165 2.438865 5.982088 6.895704 6.652756 5.469341 8.208168 7.786528 3.532509 2.272003 6.501557 0.964899 4.771623 7.763667 9.020611 10.164680 10.190801 9.106551 6.894877 9.244373 11.364777 11.472745 9.382325 0.000000 1.909795 3.179809 4.336446 4.653997 3.882397 2.478332 3.762253 5.146175 5.906529 5.513388 6.023226 7.355971 5.729529 2.341809 3.421763 4.807524 0.965130 8.128275 9.505319 10.164397 9.564254 8.204676 7.775919 10.195054 11.495391 10.554048 7.927554 4.593499 0.000000 4.878961 3.849706 4.590164 5.970494 6.633173 6.175141 2.456325 1.913152 3.191827 4.262066 0.964579 3.913145 6.670142 7.022289 2.299215 7.955919 4.788556 5.296024 6.259277 6.153909 5.010362 3.742848 5.786122 7.301488 7.349024 5.535536 2.922701 8.436249 5.716430 0.000000 10.191127 8.766148 8.091516 8.906453 10.272888 10.852470 8.174789 6.818295 5.976115 6.751410 6.482686 4.542014 8.618167 11.944639 8.922222 11.142428 10.922786 4.292419 3.166600 1.881869 2.368715 3.742652 5.255829 3.545688 0.969114 2.097203 4.437143 12.042086 11.858531 7.334009 0.000000 8.917979 7.528569 7.335050 8.493359 9.700200 9.889616 6.544461 5.185232 4.963314 6.152611 4.356431 3.919047 8.581527 10.934904 7.002228 10.816937 9.325470 4.638103 4.346864 3.165158 1.930013 2.517354 5.717314 5.282853 3.596554 0.963532 2.371421 11.594085 10.289691 4.996536 3.036067 0.000000 C15H11O6(1+) 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 0 276.1568999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;12;18;19;20;21;22;10;11;16;17;25;26;13;14;15;23;24;27;28;29;30;31;32/rA:32nC0C0C0C0C0C0C0C0C0O0O0C0H0H0H0O0O0C0C0C0C0C0H0H0O0O0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.839,-.8689,.0137;2.4139,-.7563,.0141;1.8571,.5383,-.0223;2.6154,1.6979,-.0629;4.003,1.5526,-.065;4.6117,.2742,-.0232;1.5385,-1.8505,.0533;.1641,-1.6733,.0578;-.3479,-.3534,.0178;.5182,.6497,-.0211;-.7023,-2.6946,.1105;-1.7327,.075,.0281;2.1502,2.6814,-.0945;5.7017,.1969,-.0158;1.9542,-2.8603,.0882;4.7317,2.6644,-.1075;4.3268,-2.1072,.0521;-2.0155,1.4498,.1675;-3.3224,1.9081,.1794;-4.3824,1.0101,.044;-4.1119,-.3701,-.1033;-2.8116,-.833,-.1065;-1.2011,2.1647,.2746;-3.5455,2.9695,.294;-5.6412,1.4431,.0518;-5.214,-1.1412,-.233;-2.6282,-1.8986,-.2229;5.6761,2.4666,-.1154;5.2919,-2.1078,.049;-.241,-3.5401,.1628;-6.233,.6831,-.0549;-4.9903,-2.0721,-.3416; 0.7469868 0.1487603 0.1242347 1 -1028.31498985 PT269.100S 2021-05-19T02:54:10.000 -19.40186 -19.33636 -19.33610 -19.32992 -19.31970 -19.31873 -10.45659 -10.43312 -10.42636 -10.42487 -10.42221 -10.39980 -10.39138 -10.38507 -10.36619 -10.35304 -10.34158 -10.34029 -10.33939 -10.33405 -10.32892 -1.28827 -1.21023 -1.20970 -1.20581 -1.20414 -1.17332 -1.01637 -0.99246 -0.96782 -0.93219 -0.88929 -0.87432 -0.86845 -0.82194 -0.81502 -0.77140 -0.76752 -0.74907 -0.73799 -0.70256 -0.68932 -0.68002 -0.67159 -0.65170 -0.63823 -0.63503 -0.63066 -0.60635 -0.59855 -0.58603 -0.56983 -0.56619 -0.56027 -0.55377 -0.54555 -0.54063 -0.53175 -0.53030 -0.52018 -0.51202 -0.50380 -0.49370 -0.49035 -0.48365 -0.47983 -0.47555 -0.45113 -0.44781 -0.41096 -0.37237 -0.35311 -0.33437 -0.30417 -0.08075 0.00015 0.03698 0.04117 0.06459 0.11658 0.11914 0.12034 0.12474 0.13320 0.13755 0.14769 0.16032 0.17283 0.18545 0.19571 0.21717 0.21886 0.23642 0.24355 0.25941 0.26633 0.27858 0.28649 0.29593 0.29857 0.30834 0.31493 0.32687 0.33246 0.33718 0.34711 0.35722 0.36277 0.36356 0.38365 0.38844 0.39349 0.42814 0.43913 0.44443 0.47478 0.47701 0.48120 0.48429 0.48880 0.50814 0.50957 0.51484 0.52885 0.53169 0.54074 0.55722 0.55928 0.56297 0.57958 0.58402 0.58824 0.59211 0.60459 0.61401 0.61525 0.63081 0.63425 0.63982 0.64647 0.65350 0.65969 0.66835 0.67188 0.67990 0.68190 0.70146 0.70484 0.71003 0.72323 0.72827 0.73369 0.73695 0.74973 0.76407 0.76727 0.77769 0.78271 0.79544 0.80692 0.81042 0.82450 0.83410 0.83768 0.84594 0.86189 0.86967 0.88698 0.89883 0.90339 0.95105 0.95752 0.97804 0.99456 1.00301 1.00605 1.02499 1.03639 1.04290 1.05467 1.06168 1.07653 1.10353 1.10584 1.10787 1.13036 1.13524 1.15649 1.18819 1.20774 1.22095 1.23859 1.24000 1.24695 1.26479 1.27297 1.27937 1.28903 1.29209 1.29723 1.30098 1.32002 1.32723 1.33578 1.34920 1.35144 1.38009 1.40145 1.40483 1.40948 1.41938 1.42245 1.44250 1.44707 1.46170 1.51771 1.55359 1.56413 1.57136 1.58170 1.59518 1.60356 1.61649 1.62337 1.63409 1.64021 1.64559 1.70457 1.71742 1.72811 1.73696 1.74582 1.75485 1.76155 1.76426 1.76818 1.77174 1.78496 1.79909 1.81109 1.81272 1.81939 1.82130 1.83293 1.84064 1.84979 1.86790 1.87923 1.88752 1.89603 1.90328 1.91365 1.92528 1.92978 1.94271 1.94369 1.94890 1.97283 2.01170 2.04111 2.04602 2.08803 2.11211 2.11703 2.12654 2.13670 2.16064 2.16568 2.17540 2.17814 2.18473 2.21181 2.22019 2.22390 2.23536 2.26644 2.27137 2.27708 2.28149 2.28283 2.28481 2.29206 2.30494 2.30708 2.33074 2.33169 2.34440 2.35923 2.36689 2.38124 2.39482 2.42192 2.46666 2.48764 2.52514 2.54215 2.59545 2.59819 2.61785 2.64436 2.65787 2.69134 2.69353 2.71139 2.72669 2.74185 2.76665 2.81895 2.83945 2.84957 2.87902 2.90070 2.91115 2.92714 2.94448 2.95358 2.95691 2.95915 2.97118 2.98080 3.03027 3.03498 3.04521 3.04812 3.06613 3.09391 3.09754 3.11124 3.12720 3.16222 3.21209 3.25876 3.31598 3.34510 3.35972 3.38479 3.44333 3.52188 3.53898 3.55636 3.59701 3.62273 3.70723 3.73104 3.84820 3.86964 3.89672 3.91591 3.93100 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 C C C C C C C C O O C H H H O O C C C C C H H O O H H H H H H 0.182980 -0.073809 0.225455 -0.107654 0.185160 -0.123790 0.075558 0.098290 0.221887 -0.201633 -0.199887 -0.034809 0.047704 0.043946 0.069420 -0.183323 -0.187035 0.004960 -0.081111 0.129622 0.140518 -0.083569 0.052297 0.047234 -0.178620 -0.243559 0.041637 0.225179 0.231898 0.231295 0.216493 0.227265 1.00000 alpha 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -19.401861 -19.336360 -19.336102 -19.329915 -19.319700 -19.318726 -10.456587 -10.433125 -10.426362 -10.424872 -10.422208 -10.399801 -10.391381 -10.385068 -10.366187 -10.353038 -10.341577 -10.340286 -10.339390 -10.334054 -10.328923 -1.288267 -1.210227 -1.209701 -1.205809 -1.204142 -1.173320 -1.016367 -0.992458 -0.967822 -0.932192 -0.889292 -0.874322 -0.868448 -0.821940 -0.815019 -0.771403 -0.767519 -0.749067 -0.737987 -0.702556 -0.689321 -0.680024 -0.671592 -0.651695 -0.638233 -0.635028 -0.630657 -0.606350 -0.598554 -0.586030 -0.569834 -0.566194 -0.560274 -0.553772 -0.545554 -0.540633 -0.531755 -0.530297 -0.520177 -0.512018 -0.503799 -0.493702 -0.490348 -0.483647 -0.479826 -0.475546 -0.451126 -0.447811 -0.410960 -0.372369 -0.353114 -0.334373 -0.304168 -0.080749 0.000152 0.036975 0.041172 0.064594 0.116583 0.119137 0.120335 0.124744 0.133202 0.137548 0.147689 0.160318 0.172828 0.185446 0.195710 0.217173 0.218856 0.236424 0.243553 0.259409 0.266333 0.278581 0.286492 0.295928 0.298566 0.308342 0.314926 0.326869 0.332455 0.337180 0.347108 0.357222 0.362768 0.363560 0.383651 0.388438 0.393489 0.428142 0.439125 0.444432 0.474781 0.477009 0.481199 0.484292 0.488803 0.508143 0.509573 0.514835 0.528852 0.531688 0.540740 0.557222 0.559279 0.562975 0.579583 0.584020 0.588237 0.592108 0.604588 0.614006 0.615249 0.630810 0.634252 0.639821 0.646474 0.653498 0.659688 0.668349 0.671882 0.679905 0.681899 0.701465 0.704839 0.710026 0.723227 0.728274 0.733689 0.736948 0.749727 0.764074 0.767269 0.777691 0.782711 0.795443 0.806925 0.810422 0.824501 0.834096 0.837684 0.845935 0.861888 0.869674 0.886984 0.898828 0.903392 0.951049 0.957525 0.978041 0.994560 1.003008 1.006052 1.024994 1.036386 1.042900 1.054672 1.061679 1.076529 1.103530 1.105842 1.107867 1.130364 1.135244 1.156487 1.188194 1.207745 1.220950 1.238595 1.240004 1.246950 1.264795 1.272972 1.279367 1.289034 1.292088 1.297229 1.300979 1.320024 1.327234 1.335781 1.349199 1.351445 1.380085 1.401445 1.404831 1.409485 1.419376 1.422447 1.442498 1.447065 1.461703 1.517711 1.553588 1.564129 1.571364 1.581696 1.595181 1.603558 1.616493 1.623374 1.634091 1.640206 1.645590 1.704569 1.717415 1.728113 1.736958 1.745822 1.754849 1.761553 1.764264 1.768185 1.771741 1.784961 1.799094 1.811086 1.812719 1.819392 1.821303 1.832928 1.840642 1.849792 1.867905 1.879234 1.887523 1.896031 1.903282 1.913653 1.925279 1.929776 1.942707 1.943690 1.948902 1.972832 2.011696 2.041109 2.046020 2.088028 2.112108 2.117026 2.126541 2.136704 2.160638 2.165684 2.175397 2.178135 2.184725 2.211808 2.220191 2.223901 2.235357 2.266438 2.271371 2.277077 2.281492 2.282832 2.284813 2.292056 2.304942 2.307077 2.330740 2.331688 2.344398 2.359231 2.366893 2.381243 2.394822 2.421917 2.466660 2.487643 2.525143 2.542149 2.595454 2.598190 2.617846 2.644357 2.657875 2.691344 2.693533 2.711387 2.726686 2.741846 2.766651 2.818948 2.839451 2.849569 2.879016 2.900700 2.911149 2.927139 2.944485 2.953575 2.956910 2.959148 2.971180 2.980800 3.030265 3.034978 3.045211 3.048125 3.066131 3.093906 3.097535 3.111243 3.127198 3.162221 3.212090 3.258759 3.315984 3.345100 3.359719 3.384793 3.443333 3.521884 3.538975 3.556363 3.597015 3.622730 3.707234 3.731041 3.848204 3.869635 3.896717 3.915914 3.930995 28.747490 28.750431 28.751832 28.754194 28.752744 28.753109 15.746901 15.744293 15.747420 15.747373 15.749221 15.747484 15.746842 15.745738 15.747606 15.749932 15.748673 15.749545 15.746859 15.746850 15.749541 2.786340 2.766492 2.772325 2.664974 2.785263 2.899025 1.800261 1.819562 1.849802 1.870997 1.922683 1.877417 1.942953 1.886397 1.828953 1.839484 1.688496 1.814813 1.939719 1.888446 1.718616 1.633730 1.824720 1.627245 1.774199 1.637991 1.829611 1.716736 1.706944 1.631452 1.706155 1.410526 1.481911 1.568708 1.754045 2.082274 1.878425 1.688292 1.999879 1.968352 2.092113 2.044532 2.107812 2.110108 2.118202 1.410250 1.849729 1.718079 1.679220 1.539231 1.415534 1.706177 1.694169 1.652128 1.685195 1.656275 1.470602 1.673410 1.154033 1.196424 1.181913 1.087836 1.876299 1.173584 1.634862 1.346019 1.163198 1.102737 1.540166 1.659799 1.739777 1.853574 1.460870 1.643420 1.562264 1.587803 1.902572 1.985646 2.185677 2.066526 1.572262 1.545428 1.861684 1.536790 1.811661 1.637386 1.834409 1.780866 2.168090 1.900784 1.748911 1.871214 2.192518 1.961027 1.861750 2.297068 2.185589 2.015650 2.163922 2.372157 1.871649 1.971891 1.867635 1.866913 2.548822 2.184127 2.118785 2.346946 2.300974 1.968824 1.913972 1.929545 2.470552 1.980192 2.435473 2.025699 2.508002 2.369016 2.421797 2.098523 2.644947 2.085594 2.655883 2.116012 2.577149 2.778681 2.684740 2.701563 2.259922 2.638483 2.492334 2.711027 2.166185 2.662141 2.811593 2.773474 2.304224 2.116489 2.693238 2.956904 3.147784 3.384725 3.009303 2.982351 2.842976 2.960489 2.828174 2.784828 2.696040 2.568854 2.830545 2.666575 2.644959 2.973226 3.165736 3.486005 2.857046 3.473644 2.643272 3.552934 2.790678 3.045849 3.329178 2.955403 3.137052 2.922725 2.713692 2.689538 2.846272 2.775344 2.445693 2.732324 2.502549 2.699603 2.500558 2.495782 2.547001 2.347745 2.300376 2.438015 2.615375 2.456879 2.386440 2.629470 2.483397 3.058811 2.850166 2.409753 2.452193 2.464309 2.836797 2.682721 2.855346 2.834044 3.212504 2.659125 2.786875 2.550341 3.097627 2.897376 2.579070 3.413162 2.666140 3.343146 3.313249 3.015620 3.490572 3.085958 2.997769 3.068179 2.852966 3.078921 2.876153 3.200619 3.244927 3.112396 3.193068 3.130595 3.171403 2.778521 2.911748 3.117273 3.112337 2.882371 3.501179 3.476743 3.420559 3.094661 3.244164 3.393816 3.387727 3.263733 3.476140 3.482580 3.178132 3.437118 3.338455 3.102509 3.581472 3.745881 3.782415 3.655938 3.835476 3.367341 3.586458 3.739989 3.880719 3.646221 3.512498 3.409121 3.598277 3.749863 3.481151 3.845496 4.167365 3.976720 3.473155 3.995166 4.108283 3.658394 4.062933 4.069901 3.546880 3.526808 3.549014 4.086073 4.077852 3.592669 4.243057 3.582226 4.224949 3.773419 4.211963 3.770377 4.369881 4.501080 4.407220 3.919790 4.482321 3.974833 4.562935 4.568439 4.485902 4.567997 4.553962 4.642193 4.644145 4.622279 4.462900 4.715392 4.778422 4.776796 4.485169 4.492821 4.524062 4.750273 4.486400 4.880682 4.489977 4.774615 4.812331 4.586164 4.629028 4.669109 4.720491 4.675501 4.897929 5.009842 5.105825 5.029161 5.238999 5.243103 5.247787 5.301212 5.367928 5.369055 5.528974 5.536676 5.496655 5.548281 5.520327 5.759837 5.735087 5.881485 5.860408 5.922208 5.910786 5.915232 1.018986894181D+03 7.8887 -6.2168 -0.1962 10.0458 -23.0950 -86.9615 -120.6081 7.9808 1.8379 0.7288 53.7932 -10.0733 -43.7199 7.9808 1.8379 0.7288 300.3292 -87.9813 -1.2243 5.3338 -60.5199 -13.3327 -2.7432 -5.6202 1.5501 -7.3639 -4515.5468 -1334.6646 -124.9891 400.3134 45.6816 46.0712 -0.6294 5.9403 -2.1032 -1333.3265 -1412.4574 -309.8336 9.9765 10.8564 10.8961 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODE9 FAZA 2021-05-19T00:00:00.000 0 cyanidinwfn analysis 1 1 Version=ES64L-G16RevA.03 State=1-A HF=-1028.3149899 RMSD=1.003e-09 Dipole=-1.8687953,0.0631881,-3.4820148 Quadrupole=-4.0161906,-32.4999839,36.5161746,-0.7530421,-13.7092512,1.4249362 PG=C01 [X(C15H11O6)] 0 0.0422489935 -0.0232078517 -0.0110677412 0 -0.0948067598 -0.0196878002 1.4119184454 0 1.0830563545 0.0213191945 2.1852549536 0 2.3568252206 0.063002221 1.6401290753 0 2.4551261888 0.0611700679 0.2484380755 0 1.3022352232 0.0146609354 -0.5732340124 0 -1.324510369 -0.0594503364 2.0837159044 0 -1.3891454749 -0.0600830796 3.4679381664 0 -0.1785185288 -0.0154126867 4.2016924687 0 0.9599132977 0.0238465309 3.5231407426 0 -2.5455317839 -0.1131211272 4.1436750045 0 0.0025102693 -0.0211816174 5.6398653256 0 3.24430172 0.0982516274 2.2692624917 0 1.4157623103 0.004327296 -1.6599908994 0 -2.2465576269 -0.0979768312 1.4988290415 0 3.676640964 0.1047144971 -0.2758884025 0 -1.0922671189 -0.0659588543 -0.7067355911 0 1.3073482325 -0.1563870495 6.1579228952 0 1.5313787066 -0.1637807638 7.5246517141 0 0.4624147855 -0.0279783332 8.411930086 0 -0.8500485962 0.1151294853 7.9049974732 0 -1.0797115623 0.1138264979 6.5440008726 0 2.1532570336 -0.2637171088 5.4806506504 0 2.537958757 -0.2752252831 7.9293365919 0 0.669825539 -0.0315135701 9.7269098127 0 -1.8013332033 0.2456140443 8.8557468246 0 -2.0973358464 0.2271282625 6.1776781055 0 3.6461767236 0.1096949449 -1.2402934649 0 -0.9250115907 -0.0652488529 -1.6572618303 0 -3.2977557959 -0.1687445214 3.5424440363 0 -0.181763673 0.0747090082 10.1771267421 0 -2.6793413897 0.3512810544 8.4732154423