Gaussian 16 GINC-N7362 ZW519 K-TS-cyclohexadiene-O-2-fo_tight_redo ES64L-G16RevC.02 2-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 48 48 262 (5D, 7F) def2SVP 81 81 81 C1[X(C12H16O)] C1[X(C12H16O)] C1[X(C12H16O)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svpInt=UltraFine 160.1278 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4994,-1.1927,-.9359;-1.1807,.0037,-.0198;-1.5205,1.4519,-.415;-2.9822,1.3431,.0873;-2.7511,-.1091,.5031;-2.9629,-1.2965,-.4376;-1.5942,-.2779,1.3973;-.8453,-2.0601,-.7451;-1.4122,-.9319,-1.9995;-1.4414,1.6116,-1.4994;-.8716,2.1889,.0886;-3.271,2.018,.9082;-3.7287,1.4362,-.7126;-3.7073,-1.0843,-1.2167;-3.2479,-2.2357,.0623;-1.3844,-1.2861,1.7675;-1.3882,.5147,2.1228;1.0695,.0347,-.0122;1.6314,1.1946,-.3525;1.6122,-1.1107,.3855;3.0427,1.1897,.2009;1.3507,1.8103,-1.2096;1.186,-1.7981,1.1203;3.0433,1.2159,1.3067;3.6455,2.0274,-.1745;3.0833,-1.2253,.0018;3.5847,-1.7091,.8639;3.2597,-1.8627,-.8808;3.6925,.0142,-.2774; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9715668.1.houk_pod_xgold.q/Gau-21096.inp" -scrdir="/work/9715668.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 K-TS-cyclohexadiene-O-2-fo_tight_redo 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 1 1 12 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 1 0 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) 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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 26 26 26 2 6 8 9 3 5 7 18 4 10 11 5 12 13 6 7 14 15 16 17 19 20 21 22 23 26 24 25 29 27 28 29 1.5402 1.5494 1.103 1.0986 1.5392 1.659 1.5028 2.2504 1.5494 1.0989 1.1036 1.5282 1.1013 1.0981 1.5296 1.4719 1.0982 1.1014 1.0943 1.0941 1.333 1.3285 1.5159 1.0921 1.0927 1.5247 1.106 1.0983 1.4258 1.1084 1.1029 1.409 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 2 2 2 6 6 8 1 1 1 1 3 3 3 5 7 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 2 2 19 18 18 21 18 18 23 19 19 19 24 24 25 20 20 20 27 27 28 21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 29 6 8 9 8 9 9 3 5 7 18 5 7 18 18 18 4 10 11 10 11 11 5 12 13 12 13 13 4 6 6 7 7 5 14 15 14 15 15 16 17 16 17 17 19 20 20 21 22 22 23 26 26 24 25 29 25 29 29 27 28 29 28 29 29 26 93.225 112.6576 112.0255 116.8596 113.7196 107.8814 122.1715 86.4894 111.0007 102.6884 86.3282 110.9608 102.041 161.1502 105.9334 93.3769 111.9795 112.4168 113.4546 116.9768 108.1182 90.7065 116.4921 113.5323 114.7833 112.4296 108.2227 89.5841 89.4263 123.3256 113.1494 113.1679 90.858 113.525 116.5839 112.3403 114.7394 108.1447 116.0346 115.9602 117.5083 117.8871 114.0159 115.6369 113.4264 130.8812 107.2461 125.6331 121.8447 125.7631 112.5564 119.8854 111.4357 112.5689 107.7261 108.8671 110.7719 105.3062 105.8737 113.5281 113.6373 107.3248 110.0314 106.2948 117.4974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 18 18 18 1 1 3 3 18 18 1 1 3 3 18 18 1 1 3 3 5 5 7 7 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 6 2 2 20 20 2 2 19 19 18 18 18 22 22 22 18 18 18 23 23 23 19 24 25 20 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 26 26 26 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 19 19 19 19 20 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 29 29 29 29 29 29 3 5 7 18 3 5 7 18 3 5 7 18 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 10 11 4 6 4 6 4 6 16 17 16 17 16 17 19 20 19 20 19 20 19 20 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 17 21 22 21 22 23 26 23 26 24 25 29 24 25 29 27 28 29 27 28 29 26 26 26 21 21 21 -83.694 -0.2625 50.2666 163.0869 155.3828 -121.1857 -70.6566 42.1637 33.5263 116.9578 167.4869 -79.6928 0.2842 115.19 -118.1085 117.7378 -127.3564 -0.6549 -115.5029 -0.5971 126.1044 84.0012 -32.9854 -154.9408 0.4812 -116.5054 121.5392 -49.9753 -166.9619 71.0827 -162.4516 80.5619 -41.3935 -123.068 0.2655 -0.4871 122.8464 116.8381 -119.8284 41.1102 178.9791 -179.6181 -41.7491 -69.6385 68.2305 125.9434 -56.468 -1.3637 176.225 -116.3326 61.2561 -117.5497 60.0389 -0.5214 117.8087 -115.4544 115.2191 -126.4508 0.2861 -117.8234 0.5067 127.2435 0.4829 -88.5571 53.9295 -119.3226 151.6375 -65.876 116.3996 27.3597 169.8462 -0.2634 -116.2233 119.7159 88.8616 -27.0983 -151.1591 -53.6188 -169.5787 66.3605 177.9113 35.2815 -35.6924 -178.3222 158.9931 -46.5522 -18.08 136.3747 -32.3903 163.0124 144.734 -19.8634 -67.3265 170.031 54.3748 137.0408 14.3983 -101.2579 140.8701 -101.6475 19.9941 -24.7367 92.7457 -145.6127 -56.3753 65.7375 -176.7215 18.36 -100.153 143.9467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 275 A 262 A 437 275 795.3930632026 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01382 0.00118 0.00197 0.00233 0.00288 0.00447 0.00521 0.00812 0.00921 0.01172 0.01686 0.01774 0.01840 0.01962 0.02108 0.02347 0.03090 0.03147 0.03177 0.03307 0.03710 0.04113 0.04177 0.04297 0.04328 0.04680 0.04797 0.05072 0.05100 0.05428 0.05718 0.05861 0.06057 0.06272 0.06393 0.06648 0.07405 0.07606 0.07920 0.08524 0.08900 0.09437 0.09900 0.10338 0.10567 0.11452 0.12444 0.13497 0.14073 0.14822 0.20364 0.21735 0.21954 0.22726 0.22907 0.23331 0.25317 0.27730 0.27821 0.29284 0.30339 0.31034 0.31772 0.32887 0.33476 0.33558 0.33845 0.33899 0.33922 0.34497 0.34577 0.34707 0.34795 0.35217 0.35573 0.35676 0.35779 0.36341 0.36505 0.58794 0.59721 1.560715966e-12 0.00000000e+00 Linear search 1 2 0.00000317 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.91045 2.92807 2.08432 2.07611 2.90862 3.13441 2.83977 4.25480 2.92807 2.07660 2.08547 2.88784 2.08109 2.07507 2.89065 2.78161 2.07529 2.08140 2.06798 2.06747 2.51887 2.51036 2.86459 2.06375 2.06482 2.88121 2.09012 2.07546 2.69438 2.09454 2.08410 2.66268 1.62689 1.96639 1.95524 2.03963 1.98475 1.88288 2.13254 1.50973 1.93746 1.79198 1.50693 1.93675 1.78070 2.81266 1.84876 1.62953 1.95445 1.96218 1.98014 2.04166 1.88702 1.58307 2.03321 1.98147 2.00341 1.96226 1.88883 1.56358 1.56083 2.15258 1.97484 1.97515 1.58571 1.98135 2.03481 1.96072 2.00264 1.88748 2.02528 2.02398 2.05090 2.05752 1.98997 2.01829 1.97948 2.28443 1.87174 2.19275 2.12663 2.19500 1.96439 2.09243 1.94493 1.96470 1.88012 1.90010 1.93337 1.83794 1.84782 1.98147 1.98332 1.87319 1.92040 1.85520 2.05077 -1.46108 -0.00457 0.87761 2.84646 2.71160 -2.11508 -1.23289 0.73596 0.58467 2.04119 2.92337 -1.39096 0.00495 2.01040 -2.06143 2.05496 -2.22277 -0.01142 -2.01584 -0.01039 2.20096 1.46640 -0.57530 -2.70396 0.00835 -2.03335 2.12118 -0.87258 -2.91428 1.24025 -2.83543 1.40606 -0.72260 -2.14809 0.00462 -0.00845 2.14427 2.03919 -2.09128 0.71707 3.12360 -3.13474 -0.72821 -1.21554 1.19099 2.19829 -0.98561 -0.02369 3.07560 -2.03029 1.06900 -2.05149 1.04779 -0.00904 2.05626 -2.01496 2.01095 -2.20693 0.00503 -2.05639 0.00891 2.22087 0.00838 -1.54575 0.94133 -2.08266 2.64640 -1.14971 2.03143 0.47731 2.96438 -0.00459 -2.02840 2.08947 1.55102 -0.47280 -2.63811 -0.93596 -2.95977 1.15810 3.10503 0.61564 -0.62281 -3.11219 2.77462 -0.81276 -0.31561 2.38019 -0.56518 2.84535 2.52596 -0.34671 -1.17506 2.96758 0.94904 2.39177 0.25123 -1.76732 2.45870 -1.77401 0.34906 -0.43159 1.61889 -2.54123 -0.98390 1.14737 -3.08431 0.32035 -1.74804 2.51227 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 2.91045 2.92807 2.08432 2.07611 2.90862 3.13441 2.83977 4.25481 2.92807 2.07660 2.08547 2.88784 2.08109 2.07507 2.89065 2.78161 2.07529 2.08140 2.06798 2.06747 2.51887 2.51036 2.86459 2.06375 2.06482 2.88121 2.09012 2.07546 2.69438 2.09453 2.08410 2.66268 1.62689 1.96639 1.95524 2.03963 1.98475 1.88288 2.13254 1.50973 1.93746 1.79198 1.50693 1.93675 1.78070 2.81266 1.84875 1.62953 1.95445 1.96218 1.98014 2.04166 1.88702 1.58307 2.03321 1.98147 2.00341 1.96226 1.88883 1.56358 1.56083 2.15258 1.97484 1.97515 1.58571 1.98135 2.03481 1.96072 2.00264 1.88748 2.02528 2.02398 2.05090 2.05752 1.98997 2.01829 1.97948 2.28443 1.87174 2.19275 2.12663 2.19500 1.96439 2.09243 1.94493 1.96470 1.88012 1.90010 1.93337 1.83794 1.84782 1.98147 1.98332 1.87320 1.92040 1.85520 2.05077 -1.46109 -0.00457 0.87761 2.84646 2.71159 -2.11508 -1.23289 0.73596 0.58467 2.04119 2.92337 -1.39096 0.00495 2.01040 -2.06143 2.05496 -2.22277 -0.01142 -2.01584 -0.01039 2.20096 1.46640 -0.57530 -2.70396 0.00835 -2.03335 2.12118 -0.87258 -2.91428 1.24025 -2.83543 1.40606 -0.72260 -2.14809 0.00462 -0.00845 2.14427 2.03919 -2.09128 0.71707 3.12360 -3.13474 -0.72820 -1.21554 1.19099 2.19829 -0.98562 -0.02369 3.07559 -2.03028 1.06900 -2.05149 1.04779 -0.00904 2.05626 -2.01496 2.01095 -2.20693 0.00503 -2.05639 0.00891 2.22087 0.00838 -1.54575 0.94133 -2.08266 2.64640 -1.14971 2.03143 0.47731 2.96438 -0.00459 -2.02840 2.08947 1.55102 -0.47280 -2.63811 -0.93596 -2.95977 1.15810 3.10503 0.61564 -0.62281 -3.11219 2.77462 -0.81277 -0.31561 2.38019 -0.56517 2.84535 2.52596 -0.34670 -1.17506 2.96758 0.94904 2.39177 0.25123 -1.76732 2.45870 -1.77400 0.34906 -0.43159 1.61889 -2.54123 -0.98390 1.14737 -3.08431 0.32034 -1.74804 2.51227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000013 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES 3.408873e-13 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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 26 26 26 2 6 8 9 3 5 7 18 4 10 11 5 12 13 6 7 14 15 16 17 19 20 21 22 23 26 24 25 29 27 28 29 1.5401 1.5495 1.103 1.0986 1.5392 1.6587 1.5027 2.2515 1.5495 1.0989 1.1036 1.5282 1.1013 1.0981 1.5297 1.472 1.0982 1.1014 1.0943 1.0941 1.3329 1.3284 1.5159 1.0921 1.0927 1.5247 1.106 1.0983 1.4258 1.1084 1.1029 1.409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 2 2 2 6 6 8 1 1 1 1 3 3 3 5 7 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 2 2 19 18 18 21 18 18 23 19 19 19 24 24 25 20 20 20 27 27 28 21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 29 6 8 9 8 9 9 3 5 7 18 5 7 18 18 18 4 10 11 10 11 11 5 12 13 12 13 13 4 6 6 7 7 5 14 15 14 15 15 16 17 16 17 17 19 20 20 21 22 22 23 26 26 24 25 29 25 29 29 27 28 29 28 29 29 26 93.214 112.6656 112.0272 116.8623 113.7177 107.8813 122.1858 86.5013 111.0082 102.6731 86.3406 110.9677 102.0265 161.1538 105.9259 93.3652 111.9819 112.4245 113.4539 116.9785 108.1182 90.7034 116.4946 113.5298 114.7869 112.4294 108.2222 89.5866 89.4292 123.3337 113.1497 113.1676 90.8543 113.523 116.586 112.3408 114.7426 108.1444 116.0402 115.9654 117.5082 117.8871 114.0168 115.6396 113.4161 130.8881 107.243 125.6353 121.8468 125.7644 112.5515 119.8876 111.4364 112.5688 107.7229 108.8678 110.7738 105.3062 105.8722 113.5297 113.636 107.3262 110.0307 106.2954 117.5007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 18 18 18 1 1 3 3 18 18 1 1 3 3 18 18 1 1 3 3 5 5 7 7 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 6 2 2 20 20 2 2 19 19 18 18 18 22 22 22 18 18 18 23 23 23 19 24 25 20 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 26 26 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 19 19 19 19 20 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 29 29 29 29 29 3 5 7 18 3 5 7 18 3 5 7 18 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 10 11 4 6 4 6 4 6 16 17 16 17 16 17 19 20 19 20 19 20 19 20 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 17 21 22 21 22 23 26 23 26 24 25 29 24 25 29 27 28 29 27 28 29 26 26 26 21 21 -83.714 -0.2619 50.2835 163.0903 155.363 -121.185 -70.6396 42.1673 33.4994 116.9514 167.4968 -79.6964 0.2835 115.1877 -118.1113 117.7407 -127.3551 -0.6541 -115.4994 -0.5952 126.1058 84.0183 -32.9624 -154.9254 0.4782 -116.5026 121.5345 -49.9952 -166.9759 71.0611 -162.4581 80.5611 -41.4018 -123.0766 0.2649 -0.484 122.8575 116.8372 -119.8213 41.0851 178.9692 -179.6072 -41.7231 -69.6453 68.2388 125.9525 -56.4715 -1.3573 176.2186 -116.3268 61.2492 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0216588487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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7.283562 6.545113 6.688932 5.399861 4.726624 5.811837 6.471482 5.971472 7.804011 8.116155 7.609153 6.900069 5.068733 5.591507 3.183384 3.704829 2.116006 3.022636 4.655721 2.413923 3.007500 3.878599 1.108380 0.000000 4.807210 4.894062 5.836227 7.084203 6.413215 6.264857 5.591880 4.112822 4.894132 5.878946 5.867604 7.805267 7.730483 7.019203 6.587055 5.377872 6.023616 3.025080 3.503817 2.209866 3.245618 4.152389 2.882576 3.782780 3.972411 1.102861 1.781261 0.000000 5.371606 4.881033 5.410055 6.816161 6.492510 6.785865 5.553871 5.011914 5.470568 5.514525 5.069544 7.343179 7.569458 7.540348 7.304562 5.626158 5.641921 2.636318 2.376279 2.456134 1.425807 3.094936 3.394106 2.091629 2.016409 1.409028 2.069718 2.018344 0.000000 C12H16O 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 0 160.1278 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 29 MxSgA2= 29. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 29 MxSgA2= 29. 1 0.0000 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8713 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2396449797. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.28D-14 1.11D-09 XBig12= 2.45D+02 8.53D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.28D-14 1.11D-09 XBig12= 3.34D+01 6.10D-01. 87 vectors produced by pass 2 Test12= 2.28D-14 1.11D-09 XBig12= 8.11D-01 6.94D-02. 87 vectors produced by pass 3 Test12= 2.28D-14 1.11D-09 XBig12= 9.07D-03 7.82D-03. 87 vectors produced by pass 4 Test12= 2.28D-14 1.11D-09 XBig12= 7.43D-05 6.72D-04. 87 vectors produced by pass 5 Test12= 2.28D-14 1.11D-09 XBig12= 4.07D-07 3.99D-05. 83 vectors produced by pass 6 Test12= 2.28D-14 1.11D-09 XBig12= 1.94D-09 2.62D-06. 24 vectors produced by pass 7 Test12= 2.28D-14 1.11D-09 XBig12= 8.19D-12 3.53D-07. 6 vectors produced by pass 8 Test12= 2.28D-14 1.11D-09 XBig12= 5.11D-14 3.76D-08. 2 vectors produced by pass 9 Test12= 2.28D-14 1.11D-09 XBig12= 3.94D-16 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 637 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.037 0.603 131.251 -2.337 -6.049 100.396 204.332 2.759 154.976 -8.159 -11.938 122.207 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 C C C C C C C H H H H H H H H H H C C C C H H H H C H H O 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00011 0.00004 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00024 -0.00028 0.00004 0.00004 0.00006 0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00009 -0.00010 0.00002 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0.000003856 -0.000000827 0.000001620 0.000063089 0.000010396 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -541.108360427387 -541.190939095867 -0.082578668480 -541.291917678056 -0.100978582189 -541.313014344302 -0.021096666246 -541.316923729321 -0.003909385019 -541.320236402126 -0.003312672804 -541.321491958881 -0.001255556755 -541.322372877360 -0.000880918479 -541.323308140977 -0.000935263617 -541.323816490919 -0.000508349942 -541.324227705557 -0.000411214638 -541.324383777368 -0.000156071811 -541.324483516537 -0.000099739169 -541.324508380455 -0.000024863918 -541.324512823534 -0.000004443079 -541.324513158220 -0.000000334686 -541.324513208921 -0.000000050701 -541.324513215327 -0.000000006406 -541.324513216444 -0.000000001117 -541.324513216841 -0.000000000397 -541.324513216893 -0.000000000052 -541.324513216913 -0.000000000020 -541.324513216915 -0.000000000001 -541.324513216912 0.000000000003 -541.324513217 24 0.0000 5.352920081680e+02 -2.845171210472e+03 9.732277753923e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067094 LenY= 3220991028 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.0000 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8713 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2396449797. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.28D-14 1.11D-09 XBig12= 2.44D+02 8.51D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.28D-14 1.11D-09 XBig12= 3.33D+01 6.09D-01. 87 vectors produced by pass 2 Test12= 2.28D-14 1.11D-09 XBig12= 8.08D-01 6.93D-02. 87 vectors produced by pass 3 Test12= 2.28D-14 1.11D-09 XBig12= 9.05D-03 7.82D-03. 87 vectors produced by pass 4 Test12= 2.28D-14 1.11D-09 XBig12= 7.41D-05 6.72D-04. 87 vectors produced by pass 5 Test12= 2.28D-14 1.11D-09 XBig12= 4.06D-07 3.98D-05. 83 vectors produced by pass 6 Test12= 2.28D-14 1.11D-09 XBig12= 1.93D-09 2.61D-06. 26 vectors produced by pass 7 Test12= 2.28D-14 1.11D-09 XBig12= 8.17D-12 3.53D-07. 4 vectors produced by pass 8 Test12= 2.28D-14 1.11D-09 XBig12= 6.24D-14 5.55D-08. 2 vectors produced by pass 9 Test12= 2.28D-14 1.11D-09 XBig12= 2.53D-15 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 637 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.18 Bohr**3. 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0.713 1.614 1.257 11 0.763 1.477 0.975 12 0.797 1.390 0.837 13 0.815 1.345 0.774 14 0.933 1.082 0.492 15 0.948 1.052 0.466 16 0.957 1.034 0.451 17 0.965 1.019 0.439 0.809556e-97 -97.091753 -223.562024 0.826083e+18 17.917023 41.255471 0.617388e+04 3.790558 8.728082 0.100000e+01 0.000000 0.000000 0.918686e+08 7.963167 18.335870 0.145646e+07 6.163298 14.191519 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5281 -0.2638 0.3240 2.5624 -85.3833 -74.8914 -77.2284 -0.9177 4.4092 -1.5656 -6.2156 4.2763 1.9393 -0.9177 4.4092 -1.5656 -23.0604 -3.0589 -2.2646 13.4777 1.2088 0.4202 2.5285 1.1061 1.3033 -1.5429 -3013.8720 -669.1519 -293.2497 -7.5841 68.4957 3.5216 -9.4505 4.5679 -1.1141 -534.8338 -516.8259 -154.4302 -0.2611 -9.6445 -5.6668 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -541.3245132 0. 0. 0. 8.559E-9 7.376E-7 0.2500367 0.2619725 -541.0625408 -541.0615966 -541.1134293 C01 [X(C12H16O1)] -0.9946268 -0.1038104 0.1274716 0.3342782 -0.0770748 -0.0371791 -0.251808 0.0833487 0.1066408 -0.0321186 0.0767181 0.0948895 -2.2472663 -0.1112722 0.1928233 -0.2032585 -0.1425922 0.0021969 0.8311698 0.032109 -0.1267618 0.3031262 0.0842628 -0.0033849 0.2733564 0.1539228 -0.0564878 0.0715151 -0.0593232 0.0286773 0.2984098 -0.1049976 -0.0478386 -0.2609339 0.1377378 0.0511596 -0.0773091 0.0336443 0.0987297 -0.822045 -0.0413397 0.2008751 -0.0308325 0.0198578 -0.0152355 -0.013668 -0.0395397 0.0644057 0.2605561 0.1143004 -0.0076583 0.2734492 0.1540531 -0.0232209 0.0517159 -0.0127457 0.0785603 0.8148442 0.060327 -0.1450629 0.0821296 -0.108573 -0.0376259 -0.4368484 -0.0604726 0.0704067 0.0170187 0.1120833 0.0296006 0.0420245 -0.082808 -0.0181154 -0.0871007 0.0353082 0.0453115 0.0537149 -0.0130035 0.0136592 -0.0216053 0.0509047 0.0514595 -0.0020299 -0.0010125 -0.1007444 0.0524119 -0.0058244 0.0190822 0.0215076 0.0481349 0.0129978 0.0079991 0.0496353 -0.0978523 0.0125208 -0.1174279 -0.0151703 -0.0000572 -0.0537553 -0.0300303 -0.0828719 -0.056311 0.0127937 -0.0022281 0.0343722 0.0263039 0.140306 -0.0688064 -0.0807755 0.0782704 -0.1218064 -0.0411893 -0.0587003 0.0315614 -0.0589672 0.0226689 0.0568303 -0.0029004 -0.1298534 0.0331594 -0.0283905 -0.0578332 -0.0072164 -0.0647595 0.0276071 0.0531444 0.0359206 -0.1292526 -0.0034628 -0.0291687 0.0019708 -0.0404237 0.0119277 -0.1613192 -0.1397046 0.0390917 0.0148148 0.081397 0.0250517 0.040142 0.0417844 -0.0277121 0.0261985 -0.0489815 0.07056 0.0554881 0.0296336 0.0382612 0.049605 -0.0193242 -0.033664 -0.0338219 0.0020773 -0.0853355 0.0445145 -0.0455147 -0.0098118 1.0755447 0.102467 -0.0888394 0.2038725 0.5470936 -0.1014068 -0.2372797 0.1799291 -0.1641637 -0.1857279 -0.0723102 0.1288411 -0.684526 -0.5872678 -0.0051727 -0.1146301 -0.3873241 -0.0080351 -0.1169251 0.0571689 -0.101358 0.2338089 -0.3721061 -0.1285691 -0.0597478 -0.2420155 -0.0672865 0.9825116 0.0347764 -0.1233028 0.0846013 0.5217956 0.1601833 0.4156355 0.2845401 0.3557478 0.0144839 -0.0284373 -0.0545158 0.0069109 0.109496 0.0457927 -0.0473144 0.1632447 0.0044273 0.0126074 -0.0317036 0.0509158 -0.0275072 0.078219 0.0542414 0.0504395 0.1612131 0.0446412 -0.0114194 0.0045981 0.0211656 0.0548368 0.0147307 0.028847 -0.0939914 -0.0909533 -0.168474 -0.0518012 -0.1141352 0.0277578 -0.0886209 -0.0710039 0.0250973 0.0422887 0.0438282 0.0480588 0.5305896 0.0610907 0.038211 0.0007335 0.4982071 0.0425968 -0.2618943 0.0004053 0.366514 -0.1189501 0.0708891 -0.0612658 0.1006772 -0.0581714 0.0403184 -0.0544701 0.1043293 -0.085029 0.0001246 0.0606724 -0.0013934 0.0102511 -0.0290662 -0.0681943 0.1255883 -0.1336296 -0.0532588 -1.1815638 -0.0858635 0.1109089 0.1593504 -0.7667175 -0.114034 0.0709406 -0.0549837 -0.3963105 206.8782641|0.6045722|131.2511669|-2.328666|-6.049921|100.398242 0.000000356 -0.000000076 -0.000000381 0.000000302 0.000000052 -0.000000502 0.000000253 0.000000010 -0.000000864 0.000000039 0.000000132 -0.000001491 -0.000000320 0.000000330 -0.000001200 0.000000091 0.000000108 -0.000001023 -0.000000691 0.000000320 -0.000000556 0.000000216 -0.000000088 0.000000083 0.000000853 -0.000000290 -0.000000384 0.000000782 -0.000000185 -0.000000876 0.000000104 0.000000036 -0.000000716 -0.000000291 0.000000366 -0.000001778 0.000000410 0.000000080 -0.000001881 0.000000482 -0.000000015 -0.000001417 -0.000000177 0.000000198 -0.000000985 -0.000000881 0.000000386 -0.000000300 -0.000000932 0.000000480 -0.000000639 -0.000000195 -0.000000059 0.000000548 0.000000250 -0.000000109 0.000000583 -0.000000216 -0.000000098 0.000001042 -0.000000037 -0.000000152 0.000001226 0.000000676 -0.000000336 0.000000394 -0.000000631 0.000000125 0.000000939 -0.000000515 0.000000040 0.000001269 0.000000209 -0.000000270 0.000001396 -0.000000086 -0.000000216 0.000001765 -0.000000489 -0.000000073 0.000002041 0.000000279 -0.000000375 0.000001915 0.000000160 -0.000000319 0.000001791 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4997,-1.1928,-.9359;-1.1813,.0037,-.0198;-1.5208,1.452,-.415;-2.9825,1.3431,.0873;-2.7513,-.1091,.5031;-2.9632,-1.2966,-.4376;-1.5944,-.2779,1.3973;-.8456,-2.0601,-.7451;-1.4125,-.932,-1.9995;-1.4417,1.6118,-1.4994;-.8718,2.1889,.0887;-3.2714,2.018,.9082;-3.729,1.4362,-.7126;-3.7076,-1.0845,-1.2166;-3.2482,-2.2357,.0625;-1.3846,-1.2861,1.7676;-1.3885,.5147,2.1228;1.07,.0347,-.0125;1.6319,1.1946,-.3526;1.6125,-1.1108,.3853;3.0431,1.1897,.201;1.3514,1.8103,-1.2099;1.1863,-1.798,1.1201;3.0435,1.2159,1.3068;3.6461,2.0274,-.1743;3.0837,-1.2253,.0018;3.5849,-1.7092,.8639;3.2603,-1.8626,-.8808;3.6929,.0142,-.2772; Gaussian 16 GINC-N7362 ZW519 K-TS-cyclohexadiene-O-2-fo_tight_redo ES64L-G16RevC.02 81 C1[X(C12H16O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4997,-1.1928,-.9359;-1.1813,.0037,-.0198;-1.5208,1.452,-.415;-2.9825,1.3431,.0873;-2.7513,-.1091,.5031;-2.9632,-1.2966,-.4376;-1.5944,-.2779,1.3973;-.8456,-2.0601,-.7451;-1.4125,-.932,-1.9995;-1.4417,1.6118,-1.4994;-.8718,2.1889,.0887;-3.2714,2.018,.9082;-3.729,1.4362,-.7126;-3.7076,-1.0845,-1.2166;-3.2482,-2.2357,.0625;-1.3846,-1.2861,1.7676;-1.3885,.5147,2.1228;1.07,.0347,-.0125;1.6319,1.1946,-.3526;1.6125,-1.1108,.3853;3.0431,1.1897,.2011;1.3514,1.8103,-1.2099;1.1863,-1.798,1.1201;3.0435,1.2159,1.3068;3.6461,2.0274,-.1743;3.0837,-1.2253,.0018;3.5849,-1.7092,.8639;3.2603,-1.8626,-.8808;3.6929,.0142,-.2772; K-TS-cyclohexadiene-O-2-fo_tight_redo Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 1 1 12 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 1 0 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9715668.1.houk_pod_xgold.q/Gau-21097.chk" 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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 26 26 26 2 6 8 9 3 5 7 18 4 10 11 5 12 13 6 7 14 15 16 17 19 20 21 22 23 26 24 25 29 27 28 29 1.5401 1.5495 1.103 1.0986 1.5392 1.6587 1.5027 2.2515 1.5495 1.0989 1.1036 1.5282 1.1013 1.0981 1.5297 1.472 1.0982 1.1014 1.0943 1.0941 1.3329 1.3284 1.5159 1.0921 1.0927 1.5247 1.106 1.0983 1.4258 1.1084 1.1029 1.409 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 2 2 2 6 6 8 1 1 1 1 3 3 3 5 7 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 2 2 19 18 18 21 18 18 23 19 19 19 24 24 25 20 20 20 27 27 28 21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 18 18 18 1 1 3 3 18 18 1 1 3 3 18 18 1 1 3 3 5 5 7 7 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 6 2 2 20 20 2 2 19 19 18 18 18 22 22 22 18 18 18 23 23 23 19 24 25 20 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 26 26 26 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 19 19 19 19 20 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 29 29 29 29 29 29 3 5 7 18 3 5 7 18 3 5 7 18 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 10 11 4 6 4 6 4 6 16 17 16 17 16 17 19 20 19 20 19 20 19 20 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 17 21 22 21 22 23 26 23 26 24 25 29 24 25 29 27 28 29 27 28 29 26 26 26 21 21 21 -83.714 -0.2619 50.2835 163.0903 155.363 -121.185 -70.6396 42.1673 33.4994 116.9514 167.4968 -79.6964 0.2835 115.1877 -118.1113 117.7407 -127.3551 -0.6541 -115.4994 -0.5952 126.1058 84.0183 -32.9624 -154.9254 0.4782 -116.5026 121.5345 -49.9952 -166.9759 71.0611 -162.4581 80.5611 -41.4018 -123.0766 0.2649 -0.484 122.8575 116.8372 -119.8213 41.0851 178.9692 -179.6072 -41.7231 -69.6453 68.2388 125.9525 -56.4715 -1.3573 176.2186 -116.3268 61.2492 -117.542 60.034 -0.518 117.8151 -115.4489 115.219 -126.4479 0.2882 -117.8225 0.5105 127.2466 0.4799 -88.565 53.934 -119.3277 151.6275 -65.8736 116.3925 27.3476 169.8466 -0.2629 -116.2189 119.7177 88.8668 -27.0893 -151.1527 -53.6263 -169.5824 66.3542 177.9052 35.2738 -35.6842 -178.3155 158.9741 -46.5679 -18.0831 136.3749 -32.3822 163.0263 144.7268 -19.8647 -67.326 170.0301 54.3759 137.0381 14.3942 -101.26 140.8731 -101.643 19.9996 -24.7283 92.7556 -145.6018 -56.3735 65.7392 -176.718 18.3545 -100.1554 143.9427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01382 0.00118 0.00197 0.00233 0.00288 0.00447 0.00521 0.00812 0.00921 0.01172 0.01686 0.01774 0.01840 0.01962 0.02108 0.02347 0.03090 0.03147 0.03177 0.03307 0.03710 0.04113 0.04177 0.04297 0.04328 0.04680 0.04797 0.05072 0.05100 0.05428 0.05718 0.05861 0.06057 0.06272 0.06393 0.06648 0.07405 0.07606 0.07920 0.08524 0.08900 0.09437 0.09900 0.10338 0.10567 0.11452 0.12444 0.13497 0.14073 0.14822 0.20364 0.21735 0.21954 0.22726 0.22907 0.23331 0.25317 0.27730 0.27821 0.29284 0.30339 0.31034 0.31772 0.32887 0.33476 0.33558 0.33845 0.33899 0.33922 0.34497 0.34577 0.34707 0.34795 0.35217 0.35573 0.35676 0.35779 0.36341 0.36505 0.58794 0.59721 R8 R6 D9 D43 D23 1 -0.83724 0.21420 0.12680 -0.12366 -0.12336 D40 D1 D5 D30 D22 Angle between quadratic step and forces= 97.53 degrees. 1 2 0.00000320 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.91045 2.92807 2.08432 2.07611 2.90862 3.13441 2.83977 4.25480 2.92807 2.07660 2.08547 2.88784 2.08109 2.07507 2.89065 2.78161 2.07529 2.08140 2.06798 2.06747 2.51887 2.51036 2.86459 2.06375 2.06482 2.88121 2.09012 2.07546 2.69438 2.09454 2.08410 2.66268 1.62689 1.96639 1.95524 2.03963 1.98475 1.88288 2.13254 1.50973 1.93746 1.79198 1.50693 1.93675 1.78070 2.81266 1.84876 1.62953 1.95445 1.96218 1.98014 2.04166 1.88702 1.58307 2.03321 1.98147 2.00341 1.96226 1.88883 1.56358 1.56083 2.15258 1.97484 1.97515 1.58571 1.98135 2.03481 1.96072 2.00264 1.88748 2.02528 2.02398 2.05090 2.05752 1.98997 2.01829 1.97948 2.28443 1.87174 2.19275 2.12663 2.19500 1.96439 2.09243 1.94493 1.96470 1.88012 1.90010 1.93337 1.83794 1.84782 1.98147 1.98332 1.87319 1.92040 1.85520 2.05077 -1.46108 -0.00457 0.87761 2.84646 2.71160 -2.11508 -1.23289 0.73596 0.58467 2.04119 2.92337 -1.39096 0.00495 2.01040 -2.06143 2.05496 -2.22277 -0.01142 -2.01584 -0.01039 2.20096 1.46640 -0.57530 -2.70396 0.00835 -2.03335 2.12118 -0.87258 -2.91428 1.24025 -2.83543 1.40606 -0.72260 -2.14809 0.00462 -0.00845 2.14427 2.03919 -2.09128 0.71707 3.12360 -3.13474 -0.72821 -1.21554 1.19099 2.19829 -0.98561 -0.02369 3.07560 -2.03029 1.06900 -2.05149 1.04779 -0.00904 2.05626 -2.01496 2.01095 -2.20693 0.00503 -2.05639 0.00891 2.22087 0.00838 -1.54575 0.94133 -2.08266 2.64640 -1.14971 2.03143 0.47731 2.96438 -0.00459 -2.02840 2.08947 1.55102 -0.47280 -2.63811 -0.93596 -2.95977 1.15810 3.10503 0.61564 -0.62281 -3.11219 2.77462 -0.81276 -0.31561 2.38019 -0.56518 2.84535 2.52596 -0.34671 -1.17506 2.96758 0.94904 2.39177 0.25123 -1.76732 2.45870 -1.77401 0.34906 -0.43159 1.61889 -2.54123 -0.98390 1.14737 -3.08431 0.32035 -1.74804 2.51227 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 2.91045 2.92807 2.08432 2.07611 2.90862 3.13441 2.83977 4.25481 2.92807 2.07660 2.08547 2.88784 2.08109 2.07507 2.89065 2.78161 2.07529 2.08140 2.06798 2.06747 2.51887 2.51036 2.86459 2.06375 2.06482 2.88121 2.09012 2.07546 2.69438 2.09453 2.08410 2.66268 1.62689 1.96639 1.95524 2.03963 1.98475 1.88288 2.13254 1.50973 1.93746 1.79198 1.50693 1.93675 1.78070 2.81266 1.84875 1.62953 1.95445 1.96218 1.98014 2.04166 1.88702 1.58307 2.03321 1.98147 2.00341 1.96226 1.88883 1.56358 1.56083 2.15258 1.97484 1.97515 1.58571 1.98135 2.03481 1.96072 2.00264 1.88748 2.02528 2.02398 2.05090 2.05752 1.98997 2.01829 1.97948 2.28443 1.87174 2.19275 2.12663 2.19500 1.96439 2.09243 1.94493 1.96470 1.88012 1.90010 1.93337 1.83794 1.84782 1.98147 1.98332 1.87320 1.92040 1.85520 2.05077 -1.46109 -0.00457 0.87761 2.84646 2.71159 -2.11508 -1.23289 0.73596 0.58467 2.04119 2.92337 -1.39096 0.00495 2.01040 -2.06143 2.05496 -2.22277 -0.01142 -2.01584 -0.01039 2.20096 1.46640 -0.57530 -2.70396 0.00835 -2.03335 2.12118 -0.87258 -2.91428 1.24025 -2.83543 1.40606 -0.72260 -2.14809 0.00462 -0.00845 2.14427 2.03919 -2.09128 0.71707 3.12360 -3.13474 -0.72820 -1.21554 1.19099 2.19829 -0.98562 -0.02369 3.07559 -2.03028 1.06900 -2.05149 1.04779 -0.00904 2.05626 -2.01496 2.01095 -2.20693 0.00503 -2.05639 0.00891 2.22087 0.00838 -1.54575 0.94133 -2.08266 2.64640 -1.14971 2.03143 0.47731 2.96438 -0.00459 -2.02840 2.08947 1.55102 -0.47280 -2.63811 -0.93596 -2.95977 1.15810 3.10503 0.61564 -0.62281 -3.11219 2.77461 -0.81277 -0.31561 2.38019 -0.56517 2.84535 2.52596 -0.34670 -1.17506 2.96758 0.94904 2.39177 0.25123 -1.76732 2.45870 -1.77400 0.34906 -0.43159 1.61889 -2.54123 -0.98390 1.14737 -3.08431 0.32034 -1.74804 2.51227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000013 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES 2.672241e-13 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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 18 18 19 19 20 20 21 21 21 26 26 26 2 6 8 9 3 5 7 18 4 10 11 5 12 13 6 7 14 15 16 17 19 20 21 22 23 26 24 25 29 27 28 29 1.5401 1.5495 1.103 1.0986 1.5392 1.6587 1.5027 2.2515 1.5495 1.0989 1.1036 1.5282 1.1013 1.0981 1.5297 1.472 1.0982 1.1014 1.0943 1.0941 1.3329 1.3284 1.5159 1.0921 1.0927 1.5247 1.106 1.0983 1.4258 1.1084 1.1029 1.409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 2 2 2 6 6 8 1 1 1 1 3 3 3 5 7 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 2 2 19 18 18 21 18 18 23 19 19 19 24 24 25 20 20 20 27 27 28 21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 29 6 8 9 8 9 9 3 5 7 18 5 7 18 18 18 4 10 11 10 11 11 5 12 13 12 13 13 4 6 6 7 7 5 14 15 14 15 15 16 17 16 17 17 19 20 20 21 22 22 23 26 26 24 25 29 25 29 29 27 28 29 28 29 29 26 93.214 112.6656 112.0272 116.8623 113.7177 107.8813 122.1858 86.5013 111.0082 102.6731 86.3406 110.9677 102.0265 161.1538 105.9259 93.3652 111.9819 112.4245 113.4539 116.9785 108.1182 90.7034 116.4946 113.5298 114.7869 112.4294 108.2222 89.5866 89.4292 123.3337 113.1497 113.1676 90.8543 113.523 116.586 112.3408 114.7426 108.1444 116.0402 115.9654 117.5082 117.8871 114.0168 115.6396 113.4161 130.8881 107.243 125.6353 121.8468 125.7644 112.5515 119.8876 111.4364 112.5688 107.7229 108.8678 110.7738 105.3062 105.8722 113.5297 113.636 107.3262 110.0307 106.2954 117.5007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 18 18 18 1 1 3 3 18 18 1 1 3 3 18 18 1 1 3 3 5 5 7 7 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 6 2 2 20 20 2 2 19 19 18 18 18 22 22 22 18 18 18 23 23 23 19 24 25 20 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 26 26 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 19 19 19 19 20 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 29 29 29 29 29 3 5 7 18 3 5 7 18 3 5 7 18 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 10 11 4 6 4 6 4 6 16 17 16 17 16 17 19 20 19 20 19 20 19 20 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 17 21 22 21 22 23 26 23 26 24 25 29 24 25 29 27 28 29 27 28 29 26 26 26 21 21 -83.714 -0.2619 50.2835 163.0903 155.363 -121.185 -70.6396 42.1673 33.4994 116.9514 167.4968 -79.6964 0.2835 115.1877 -118.1113 117.7407 -127.3551 -0.6541 -115.4994 -0.5952 126.1058 84.0183 -32.9624 -154.9254 0.4782 -116.5026 121.5345 -49.9952 -166.9759 71.0611 -162.4581 80.5611 -41.4018 -123.0766 0.2649 -0.484 122.8575 116.8372 -119.8213 41.0851 178.9692 -179.6072 -41.7231 -69.6453 68.2388 125.9525 -56.4715 -1.3573 176.2186 -116.3268 61.2492 -117.542 60.034 -0.518 117.8151 -115.4489 115.219 -126.4479 0.2882 -117.8225 0.5105 127.2466 0.4799 -88.565 53.934 -119.3277 151.6275 -65.8736 116.3925 27.3476 169.8466 -0.2629 -116.2189 119.7177 88.8668 -27.0893 -151.1527 -53.6263 -169.5824 66.3542 177.9052 35.2738 -35.6842 -178.3155 158.9741 -46.5679 -18.0831 136.3749 -32.3822 163.0263 144.7268 -19.8647 -67.326 170.0301 54.3759 137.0381 14.3942 -101.26 140.8731 -101.643 19.9996 -24.7283 92.7556 -145.6018 -56.3735 65.7392 -176.718 18.3545 -100.1554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 275 A 262 A 262 437 275 48 48 795.3485694926 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0216557974 0.000000 1.540145 0.000000 2.695651 1.539176 0.000000 3.110691 2.247199 1.549468 0.000000 2.193491 1.658658 2.189595 1.528181 0.000000 1.549466 2.245101 3.104208 2.691527 1.529667 0.000000 2.507933 1.502739 2.506521 2.504130 1.471963 2.505638 0.000000 1.102977 2.213105 3.591591 4.103818 2.999361 2.271969 2.885622 0.000000 1.098628 2.201868 2.864571 3.463523 2.955089 2.230975 3.464032 1.779796 0.000000 2.861181 2.200644 1.098888 2.227956 2.947265 3.449809 3.461938 3.795628 2.592633 0.000000 3.588854 2.209725 1.103584 2.273813 2.997555 4.098771 2.884445 4.330119 3.793825 1.783174 0.000000 4.104702 3.047495 2.266297 1.101263 2.226933 3.590675 2.884907 5.024825 4.540145 3.051122 2.541420 0.000000 3.454153 3.003810 2.228262 1.098080 2.195822 2.851408 3.456349 4.532048 3.553985 2.425226 3.061381 1.781810 0.000000 2.228267 2.999741 3.443590 2.849436 2.196136 1.098198 3.456691 3.060291 2.429699 3.533242 4.523309 3.785562 2.570663 0.000000 2.267502 3.048549 4.100152 3.588793 2.227862 1.101431 2.889595 2.540804 3.053072 4.528346 5.022475 4.337035 3.783505 1.781166 0.000000 2.707507 2.213514 3.504216 3.505621 2.202774 2.711959 1.094328 2.683859 3.783819 4.367362 3.893274 3.900703 4.365578 3.787119 2.698517 0.000000 3.504752 2.212427 2.708617 2.714842 2.206833 3.509447 1.094056 3.892167 4.368876 3.785029 2.684706 2.698241 3.790330 4.368904 3.907459 1.835508 0.000000 2.993835 2.251546 2.980386 4.259644 3.858662 4.268506 3.030593 2.931633 3.323550 3.317592 2.901968 4.860942 5.048249 5.052523 4.879302 3.307350 3.291486 0.000000 3.980832 3.073011 3.163797 4.637724 4.652424 5.227689 3.954743 4.109128 4.062439 3.306987 2.729882 5.129365 5.378443 5.869494 5.979551 4.443970 3.963946 1.332926 0.000000 3.382056 3.035040 4.126203 5.217694 4.478879 4.652836 3.464409 2.867258 3.856206 4.504687 4.140983 5.823655 6.018653 5.556105 4.999628 3.305183 3.829717 1.328426 2.420650 0.000000 5.254125 4.393269 4.612683 6.028578 5.945874 6.531849 5.009119 5.155361 5.403380 4.814826 4.041961 6.407697 6.837871 7.263117 7.164688 5.309258 4.877221 2.296185 1.515878 2.715242 0.000000 4.150022 3.330887 3.001566 4.547903 4.842611 5.372657 4.453759 4.474685 3.972818 2.815058 2.602342 5.089158 5.118375 5.828644 6.256646 5.093025 4.504672 2.159993 1.092089 3.338484 2.288573 0.000000 3.436252 3.186050 4.499693 5.320912 4.328739 4.460476 3.181173 2.770525 4.151590 5.039279 4.603846 5.871777 6.162704 5.469843 4.579805 2.700163 3.603257 2.157615 3.365012 1.092658 3.635781 4.298389 0.000000 5.610020 4.591140 4.883968 6.149485 5.998518 6.740652 4.873419 5.483348 5.949919 5.305503 4.214339 6.378130 7.070618 7.565491 7.283382 5.106948 4.560723 2.651468 2.178697 2.882719 1.106042 3.090329 3.545127 0.000000 6.117898 5.236676 5.204317 6.668889 6.778663 7.402760 5.936923 6.099839 6.138306 5.273858 4.528398 7.001636 7.418267 8.052703 8.109316 6.329147 5.736841 3.260807 2.186790 3.781077 1.098287 2.526837 4.728637 1.793105 0.000000 4.678467 4.438594 5.342534 6.588080 5.961954 6.063264 4.972909 4.085798 4.930249 5.548109 5.225961 7.192205 7.348943 6.901148 6.412296 4.804963 5.246574 2.375474 2.844141 1.524670 2.423559 3.699198 2.275697 2.768387 3.305673 0.000000 5.418421 5.141160 6.139733 7.283562 6.545113 6.688932 5.399861 4.726624 5.811837 6.471482 5.971472 7.804011 8.116155 7.609153 6.900069 5.068733 5.591507 3.183384 3.704829 2.116006 3.022636 4.655721 2.413923 3.007500 3.878599 1.108380 0.000000 4.807210 4.894062 5.836227 7.084203 6.413215 6.264857 5.591880 4.112822 4.894132 5.878946 5.867604 7.805267 7.730483 7.019203 6.587055 5.377872 6.023616 3.025080 3.503817 2.209866 3.245618 4.152389 2.882576 3.782780 3.972411 1.102861 1.781261 0.000000 5.371606 4.881033 5.410055 6.816161 6.492510 6.785865 5.553871 5.011914 5.470568 5.514525 5.069544 7.343179 7.569458 7.540348 7.304562 5.626158 5.641921 2.636318 2.376279 2.456134 1.425807 3.094936 3.394106 2.091629 2.016409 1.409028 2.069718 2.018344 0.000000 C12H16O 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 0 160.1278 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;26;29;8;9;10;11;12;13;14;15;16;17;22;23;24;25;27;28/rA:29nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4998,-1.1928,-.9359;-1.1813,.0037,-.0198;-1.5208,1.452,-.415;-2.9825,1.3432,.0873;-2.7514,-.1091,.5031;-2.9632,-1.2966,-.4376;-1.5945,-.2779,1.3973;-.8456,-2.0601,-.7451;-1.4126,-.932,-1.9995;-1.4417,1.6118,-1.4994;-.8718,2.1889,.0887;-3.2714,2.018,.9082;-3.729,1.4362,-.7126;-3.7076,-1.0844,-1.2166;-3.2483,-2.2357,.0625;-1.3847,-1.2861,1.7676;-1.3885,.5147,2.1228;1.07,.0347,-.0125;1.6319,1.1946,-.3526;1.6125,-1.1108,.3853;3.0431,1.1897,.2011;1.3514,1.8103,-1.2098;1.1862,-1.7981,1.1201;3.0435,1.2158,1.3068;3.646,2.0274,-.1743;3.0837,-1.2253,.0018;3.5849,-1.7092,.8639;3.2602,-1.8626,-.8808;3.6929,.0141,-.2772; 1.8887454 0.4580565 0.4104376 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -541.324513216924 -541.324513217 1 0.0000 5.352920077798e+02 -2.845171210938e+03 9.732277762457e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221067094 LenY= 3220991028 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.0000 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8713 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2396449797. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.28D-14 1.11D-09 XBig12= 2.44D+02 8.51D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.28D-14 1.11D-09 XBig12= 3.33D+01 6.09D-01. 87 vectors produced by pass 2 Test12= 2.28D-14 1.11D-09 XBig12= 8.08D-01 6.93D-02. 87 vectors produced by pass 3 Test12= 2.28D-14 1.11D-09 XBig12= 9.05D-03 7.82D-03. 87 vectors produced by pass 4 Test12= 2.28D-14 1.11D-09 XBig12= 7.41D-05 6.72D-04. 87 vectors produced by pass 5 Test12= 2.28D-14 1.11D-09 XBig12= 4.06D-07 3.98D-05. 83 vectors produced by pass 6 Test12= 2.28D-14 1.11D-09 XBig12= 1.93D-09 2.61D-06. 26 vectors produced by pass 7 Test12= 2.28D-14 1.11D-09 XBig12= 8.01D-12 2.87D-07. 4 vectors produced by pass 8 Test12= 2.28D-14 1.11D-09 XBig12= 5.01D-14 4.94D-08. 2 vectors produced by pass 9 Test12= 2.28D-14 1.11D-09 XBig12= 1.44D-15 1.45D-08. 1 vectors produced by pass 10 Test12= 2.28D-14 1.11D-09 XBig12= 5.28D-17 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 638 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.18 Bohr**3. 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