Gaussian 16 GINC-N7011 ZW519 E-TS-housan-cyclohexadiene-O-2-fo_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 41 41 224 (5D, 7F) def2SVP 69 69 69 69 69 69 C1[X(C10H14O)] C1[X(C10H14O)] C1[X(C10H14O)] C1[X(C10H14O)] C1[X(C10H14O)] C1[X(C10H14O)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svpInt=UltraFine 136.1064 0 1 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;25;3;4;6;7;8;11;12;13;18;20;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8643,-1.169,.0833;1.3264,.149,-.5028;1.2581,-1.5051,.9417;1.8524,-1.9673,-.6694;1.8526,1.3351,.2774;1.6545,1.2988,1.3575;1.6036,2.3004,-.1721;1.206,.2427,-1.5863;3.0385,.6662,-.2357;3.2975,-.678,.3854;3.5559,-.6389,1.4573;4.076,-1.2481,-.1367;3.5933,1.0595,-1.0892;-.5706,.0966,-.2378;-1.0729,-1.1549,-.357;-1.2354,1.1968,.1389;-2.3882,-1.2366,.3709;-.8134,-1.8523,-1.1581;-2.7463,1.1125,.0111;-.7994,2.0432,.6745;-2.2489,-1.1377,1.4651;-2.9244,-2.1737,.1688;-3.1345,1.6684,-.8603;-3.1685,1.5973,.9161;-3.2382,-.1991,-.1139; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9545133.1.houk_pod_xgold.q/Gau-5040.inp" -scrdir="/work/9545133.1.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 E-TS-housan-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 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 12 1 12 1 1 1 1 1 16 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 0 1 0 1 1 1 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 (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 1 1 1 1 2 2 2 2 5 5 5 9 9 10 10 14 14 15 15 16 16 17 17 17 19 19 19 2 3 4 10 5 8 9 14 6 7 9 10 13 11 12 15 16 17 18 19 20 21 22 25 23 24 25 1.5394 1.1033 1.0973 1.5448 1.5142 1.0941 1.8084 1.9161 1.0987 1.0935 1.455 1.5032 1.0913 1.1033 1.0971 1.3538 1.3395 1.5055 1.0934 1.5186 1.0925 1.1075 1.0984 1.4261 1.1042 1.1101 1.4064 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 5 5 8 8 9 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 2 2 15 14 14 17 14 14 19 15 15 15 21 21 22 16 16 16 23 23 24 17 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 25 3 4 10 4 10 10 5 8 9 14 8 14 9 14 14 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 15 16 16 17 18 18 19 20 20 21 22 25 22 25 25 23 24 25 24 25 25 19 111.4147 110.9731 97.2687 107.8241 117.0251 112.0498 110.6728 119.2639 81.8258 105.6551 118.7759 107.1073 103.0574 91.7433 157.6208 114.7095 113.6127 113.0957 118.5813 116.5123 88.188 117.9604 113.9407 121.631 123.9077 92.4974 114.7418 113.5856 114.2133 112.9689 108.3345 112.3587 120.5217 126.8588 109.3759 124.4765 121.8004 115.1272 125.1776 118.7697 111.2766 112.5736 108.4762 108.6263 110.2338 105.4961 112.8486 106.5952 114.0276 106.8442 106.0463 110.2887 116.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 3 4 4 4 4 10 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 14 14 1 1 8 8 14 14 1 1 5 5 8 8 9 9 6 6 7 7 2 2 2 5 5 5 13 13 13 2 2 16 16 2 2 15 15 14 14 14 18 18 18 14 14 14 20 20 20 15 21 22 16 23 24 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 5 5 5 5 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 25 25 25 25 25 25 5 8 9 14 5 8 9 14 5 8 9 14 9 11 12 9 11 12 9 11 12 6 7 6 7 6 7 10 13 10 13 10 13 15 16 15 16 15 16 15 16 10 13 10 13 1 11 12 1 11 12 1 11 12 17 18 17 18 19 20 19 20 21 22 25 21 22 25 23 24 25 23 24 25 19 19 19 17 17 17 83.3915 -133.3621 126.2013 -32.2196 -156.4455 -13.1991 -113.6357 87.9434 -39.4321 103.8143 3.3776 -155.0433 -4.0268 114.1451 -120.466 -122.5981 -4.4262 120.9627 112.1387 -129.6894 -4.3005 -55.0248 172.7213 161.5274 29.2734 59.6774 -72.5765 -3.4449 124.5144 -121.716 6.2433 108.096 -123.9447 -34.838 139.6855 -152.863 21.6605 86.2551 -99.2214 -141.8631 32.6604 41.7439 -146.2268 -177.8149 -5.7856 3.4013 -115.2156 120.3679 52.2694 -66.3475 169.236 -119.5519 121.8312 -2.5853 157.6884 -45.5153 -16.414 140.3823 166.7624 -24.4384 -19.5709 149.2283 -67.4834 170.3027 53.9453 134.9845 12.7706 -103.5868 -103.9608 139.0589 17.1205 86.4749 -30.5054 -152.4439 -57.9051 64.1622 -178.7448 22.0493 146.841 -97.8316 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 235 A 224 A 373 235 607.1279831955 25 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 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.11687 0.00039 0.00192 0.00279 0.00489 0.00555 0.00751 0.00848 0.01134 0.01471 0.01609 0.01946 0.01990 0.02566 0.02762 0.03088 0.03392 0.03668 0.03812 0.04176 0.04336 0.04595 0.04946 0.05232 0.05367 0.05696 0.05877 0.06089 0.06304 0.06827 0.07509 0.08266 0.09130 0.09807 0.10059 0.10306 0.10564 0.11046 0.11517 0.12585 0.13241 0.15827 0.20239 0.21697 0.22635 0.23788 0.24577 0.25838 0.27814 0.29356 0.30712 0.31085 0.31577 0.32786 0.33382 0.33858 0.33920 0.34340 0.34762 0.34939 0.35307 0.35612 0.35992 0.36128 0.36268 0.36360 0.36660 0.49907 0.54486 8.049116929e-16 0.00000000e+00 Linear search 1 2 0.00001278 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 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 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 2.90413 2.08313 2.07423 2.91738 2.84086 2.06451 3.36718 3.82927 2.07757 2.06665 2.76632 2.84973 2.06235 2.08587 2.07419 2.55678 2.53263 2.84828 2.06611 2.86977 2.06509 2.09253 2.07545 2.69174 2.08552 2.09795 2.65622 1.95920 1.94183 1.67937 1.88240 2.03635 1.95969 1.93953 2.11554 1.44933 1.80740 2.09546 1.85352 1.85491 1.54815 2.75227 2.01932 1.99084 1.97081 2.07465 2.02558 1.53549 2.10324 1.98251 2.12673 2.17094 1.61712 2.00987 1.97537 1.99890 1.96732 1.88746 1.97555 2.09191 2.21152 1.91631 2.17690 2.13080 2.01069 2.18305 2.07485 1.94442 1.96575 1.88379 1.89589 1.92853 1.84299 1.97148 1.85733 1.98774 1.86660 1.85321 1.92462 2.03039 1.39361 -2.27953 2.17375 -0.58959 -2.77819 -0.16815 -1.99805 1.52179 -0.73876 1.87128 0.04138 -2.72197 -0.04859 2.02390 -2.07546 -2.12129 -0.04880 2.13503 1.97649 -2.23420 -0.05038 -0.91573 3.03758 2.75048 0.42060 1.03831 -1.29156 -0.04214 2.21680 -2.14603 0.11290 1.85925 -2.16500 -0.67657 2.37317 -2.72102 0.32872 1.45015 -1.78330 -2.50970 0.54004 0.73541 -2.48589 -3.10659 -0.04470 0.04168 -2.03997 2.07544 0.89771 -1.18394 2.93147 -2.16184 2.03970 -0.12808 2.75767 -0.74249 -0.28452 2.49850 2.91191 -0.41535 -0.33505 2.62087 -1.18264 2.96512 0.93756 2.30632 0.17089 -1.85667 -1.83577 2.40442 0.28026 1.47922 -0.56378 -2.68794 -1.02090 1.10912 -3.12712 0.40930 2.58991 -1.67716 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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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-2.12129 -0.04880 2.13503 1.97649 -2.23420 -0.05038 -0.91573 3.03758 2.75048 0.42060 1.03831 -1.29156 -0.04214 2.21680 -2.14603 0.11290 1.85925 -2.16500 -0.67659 2.37314 -2.72104 0.32870 1.45013 -1.78332 -2.50972 0.54002 0.73541 -2.48589 -3.10659 -0.04470 0.04168 -2.03997 2.07544 0.89771 -1.18394 2.93147 -2.16184 2.03970 -0.12808 2.75767 -0.74249 -0.28452 2.49850 2.91191 -0.41535 -0.33505 2.62087 -1.18264 2.96512 0.93756 2.30632 0.17089 -1.85667 -1.83577 2.40442 0.28026 1.47922 -0.56378 -2.68794 -1.02090 1.10912 -3.12712 0.40930 2.58991 -1.67716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000048 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.343738e-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 1 1 1 1 2 2 2 2 5 5 5 9 9 10 10 14 14 15 15 16 16 17 17 17 19 19 19 2 3 4 10 5 8 9 14 6 7 9 10 13 11 12 15 16 17 18 19 20 21 22 25 23 24 25 1.5368 1.1023 1.0976 1.5438 1.5033 1.0925 1.7818 2.0264 1.0994 1.0936 1.4639 1.508 1.0913 1.1038 1.0976 1.353 1.3402 1.5072 1.0933 1.5186 1.0928 1.1073 1.0983 1.4244 1.1036 1.1102 1.4056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 5 5 8 8 9 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 2 2 15 14 14 17 14 14 19 15 15 15 21 21 22 16 16 16 23 23 24 17 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 25 3 4 10 4 10 10 5 8 9 14 8 14 9 14 14 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 15 16 16 17 18 18 19 20 20 21 22 25 22 25 25 23 24 25 24 25 25 19 112.254 111.2584 96.2211 107.8535 116.6742 112.2817 111.1266 121.2116 83.0402 103.5564 120.061 106.199 106.2785 88.7027 157.6937 115.6984 114.0667 112.919 118.8689 116.0569 87.977 120.5067 113.5897 121.8528 124.3857 92.6541 115.157 113.1801 114.5283 112.719 108.1438 113.1907 119.8577 126.711 109.7962 124.7274 122.0856 115.2043 125.0793 118.8803 111.4069 112.6291 107.9332 108.6267 110.4965 105.5954 112.9576 106.417 113.889 106.9481 106.1811 110.2724 116.333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 4 4 4 4 10 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 14 14 1 1 8 8 14 14 1 1 5 5 8 8 9 9 6 6 7 7 2 2 2 5 5 5 13 13 13 2 2 16 16 2 2 15 15 14 14 14 18 18 18 14 14 14 20 20 20 15 21 22 16 23 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 5 5 5 5 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 19 19 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 25 25 25 25 25 5 8 9 14 5 8 9 14 5 8 9 14 9 11 12 9 11 12 9 11 12 6 7 6 7 6 7 10 13 10 13 10 13 15 16 15 16 15 16 15 16 10 13 10 13 1 11 12 1 11 12 1 11 12 17 18 17 18 19 20 19 20 21 22 25 21 22 25 23 24 25 23 24 25 19 19 19 17 17 79.8483 -130.6075 124.5469 -33.781 -159.1784 -9.6342 -114.4797 87.1924 -42.3279 107.2163 2.3708 -155.9571 -2.7839 115.961 -118.9151 -121.5407 -2.7958 122.3281 113.2447 -128.0103 -2.8865 -52.4675 174.0406 157.5907 24.0989 59.4909 -74.0009 -2.4143 127.013 -122.9585 6.4688 106.5272 -124.0454 -38.7647 135.9723 -155.9027 18.8343 83.0874 -102.1756 -143.7952 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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 1 Grimme-D2 -0.0167164818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 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6.249667 5.168470 5.301481 4.880392 4.702212 6.356076 7.021544 7.509223 7.875309 6.874364 3.081870 3.542232 2.198081 3.249118 4.271843 1.103609 2.811647 3.753275 3.989315 0.000000 5.819298 5.021299 5.387488 6.366567 5.128298 4.884042 5.037684 5.274466 6.448187 6.909202 7.146597 7.882783 7.176978 3.208047 3.672456 2.119361 2.977113 4.668956 1.110186 2.428484 2.919933 3.841910 1.778982 0.000000 5.265667 4.700434 4.871234 5.467639 5.399228 5.390958 5.519224 4.744162 6.415470 6.646900 7.082223 7.449854 7.124274 2.682320 2.371251 2.451693 1.424408 3.128320 1.405610 3.408770 2.087981 2.018987 2.014517 2.071140 0.000000 C10H14O 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;25;3;4;6;7;8;11;12;13;18;20;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8905,-1.1644,.1359;1.3998,.1367,-.5184;1.2878,-1.4421,1.0161;1.8583,-2.0026,-.572;1.8968,1.3412,.2313;1.6952,1.3467,1.3121;1.6622,2.2946,-.2505;1.2218,.197,-1.5946;3.0875,.6472,-.262;3.3318,-.6821,.4069;3.6114,-.6143,1.4725;4.0924,-1.2826,-.1085;3.6801,1.0382,-1.0909;-.6061,.0832,-.2362;-1.1319,-1.1548,-.3828;-1.253,1.1858,.1661;-2.4521,-1.2375,.3397;-.8573,-1.8586,-1.1732;-2.7658,1.1281,.0462;-.7979,2.0183,.7084;-2.3172,-1.1731,1.4369;-3.0039,-2.1583,.1076;-3.1537,1.724,-.7979;-3.1716,1.5806,.9752;-3.274,-.1711,-.1252; 2.8493044 0.5952035 0.5186343 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= 235 234 235 235 235 MxSgAt= 25 MxSgA2= 25. 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= 234 234 234 234 234 MxSgAt= 25 MxSgA2= 25. 1 0.4766 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586007. 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= 25200 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.92D-14 1.28D-09 XBig12= 2.56D+02 1.04D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.92D-14 1.28D-09 XBig12= 2.81D+01 5.99D-01. 75 vectors produced by pass 2 Test12= 1.92D-14 1.28D-09 XBig12= 1.20D+00 2.09D-01. 75 vectors produced by pass 3 Test12= 1.92D-14 1.28D-09 XBig12= 2.50D-02 1.97D-02. 75 vectors produced by pass 4 Test12= 1.92D-14 1.28D-09 XBig12= 2.57D-04 1.67D-03. 75 vectors produced by pass 5 Test12= 1.92D-14 1.28D-09 XBig12= 2.96D-06 1.56D-04. 75 vectors produced by pass 6 Test12= 1.92D-14 1.28D-09 XBig12= 2.99D-08 2.02D-05. 39 vectors produced by pass 7 Test12= 1.92D-14 1.28D-09 XBig12= 2.39D-10 1.41D-06. 4 vectors produced by pass 8 Test12= 1.92D-14 1.28D-09 XBig12= 1.70D-12 1.21D-07. 3 vectors produced by pass 9 Test12= 1.92D-14 1.28D-09 XBig12= 1.24D-14 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 4.87D-15 Solved reduced A of dimension 571 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.378 8.476 114.615 -3.572 3.582 81.169 194.511 11.075 134.105 -3.939 6.720 98.785 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 C C H H C H H H C C H H H C C C C H C H H H H H O 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 1 13 1 1 1 1 1 17 0.06109 0.05535 0.00088 -0.00092 -0.00602 0.00419 -0.00001 0.00984 0.10297 -0.02383 0.00757 0.00078 -0.00689 0.21415 -0.10777 -0.06674 0.01863 0.00807 0.02587 0.00687 -0.00251 0.00002 -0.00590 -0.00816 -0.03092 34.33966 31.11027 1.97306 -2.06150 -3.38185 9.35528 -0.03141 21.98926 57.88029 -13.39438 16.92448 1.74034 -15.39552 120.37528 -60.57529 -37.51357 10.47241 18.02996 14.53864 15.35396 -5.61029 0.05288 -13.18811 -18.23274 9.37284 12.25324 11.10092 0.70404 -0.73559 -1.20673 3.33820 -0.01121 7.84632 20.65313 -4.77945 6.03908 0.62100 -5.49350 42.95289 -21.61477 -13.38578 3.73682 6.43354 5.18775 5.47868 -2.00189 0.01887 -4.70585 -6.50589 3.34446 11.45448 10.37727 0.65814 -0.68764 -1.12806 3.12059 -0.01048 7.33483 19.30679 -4.46788 5.64540 0.58051 -5.13539 40.15287 -20.20574 -12.51318 3.49322 6.01415 4.84957 5.12153 -1.87139 0.01764 -4.39908 -6.08179 3.12644 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 -0.000926 -0.164872 -0.005095 -0.004756 -0.001172 -0.000948 -0.001818 0.004090 0.096072 -0.002481 -0.003998 -0.002383 -0.004657 0.159043 -0.088605 0.138013 0.008856 0.013133 0.013378 0.013310 0.000970 -0.003726 -0.001489 -0.001735 -0.153264 0.016636 0.088107 0.004274 0.005151 0.008005 -0.002296 0.004856 0.001386 -0.103315 0.000389 0.001717 0.006452 -0.019582 -0.189104 0.181164 0.123586 -0.003875 0.005155 -0.005421 -0.007245 0.000465 0.001216 -0.000726 0.000581 0.068016 -0.015709 0.076766 0.000821 -0.000395 -0.006833 0.003244 -0.003038 -0.005477 0.007243 0.002092 0.002281 -0.004069 0.024240 0.030060 -0.092559 -0.261599 -0.004981 -0.018287 -0.007957 -0.006066 -0.001435 0.002510 0.002215 0.001155 0.085248 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 0.015908 -0.033330 0.002298 0.004183 0.019182 -0.000797 -0.005967 0.000406 0.267325 -0.003349 -0.001396 -0.004721 0.024486 0.037616 0.154414 -0.051121 -0.006647 0.018061 0.001864 -0.018400 0.001572 -0.002755 0.000982 0.001181 0.056855 0.002668 0.061766 -0.005337 0.001287 0.015520 -0.006955 0.000683 0.003635 0.338485 0.002959 0.001185 0.001551 -0.015075 -0.017033 -0.317590 0.114365 0.000243 0.000079 0.004641 -0.006225 0.004486 0.001698 -0.002065 0.001638 0.066581 0.004485 0.015753 -0.002156 0.001937 0.021564 0.001158 0.000356 0.006973 0.232875 -0.002546 -0.005955 -0.001134 -0.012431 -0.065288 0.142521 0.150642 0.001917 -0.019578 -0.001696 -0.007418 0.001231 0.002326 0.000943 -0.001024 -0.016083 -0.0646 -0.1038 0.9925 0.861 -0.5087 0.0029 0.5045 0.8547 0.1222 -0.0164 -0.0103 0.0267 -2.194 -1.384 3.579 -0.783 -0.494 1.277 -0.732 -0.462 1.194 1 C 13 0.9629 0.1313 -0.2355 0.2613 -0.6709 0.694 0.0669 0.7299 0.6803 -0.1845 0.0848 0.0997 -24.762 11.378 13.384 -8.836 4.06 4.776 -8.26 3.795 4.464 2 C 13 0.8684 -0.0746 0.4902 -0.314 0.6824 0.6601 0.3838 0.7271 -0.5692 -0.0083 0.0011 0.0072 -4.431 0.603 3.828 -1.581 0.215 1.366 -1.478 0.201 1.277 3 H 1 0.9404 -0.3259 -0.0974 -0.0043 -0.2976 0.9547 0.3401 0.8973 0.2812 -0.0063 -0.001 0.0073 -3.382 -0.536 3.918 -1.207 -0.191 1.398 -1.128 -0.179 1.307 4 H 1 -0.1803 -0.4897 0.853 0.8309 -0.54 -0.1343 0.5264 0.6846 0.5043 -0.0225 -0.0161 0.0386 -3.018 -2.167 5.185 -1.077 -0.773 1.85 -1.007 -0.723 1.73 5 C 13 0.8018 -0.0138 0.5975 0.0874 0.9917 -0.0944 -0.5912 0.1279 0.7963 -0.0061 -0.0025 0.0086 -3.264 -1.321 4.585 -1.165 -0.472 1.636 -1.089 -0.441 1.529 6 H 1 0.8252 0.4831 -0.2926 0.2507 0.1509 0.9562 -0.5061 0.8625 -0.0034 -0.0056 -0.0028 0.0084 -2.963 -1.495 4.458 -1.057 -0.534 1.591 -0.988 -0.499 1.487 7 H 1 -0.1985 -0.494 0.8465 0.7671 -0.6159 -0.1796 0.6101 0.6137 0.5012 -0.0104 0.0029 0.0075 -5.548 1.555 3.994 -1.98 0.555 1.425 -1.851 0.519 1.332 8 H 1 0.7442 -0.3786 -0.5503 -0.0329 0.8021 -0.5963 0.6672 0.4618 0.5845 -0.2903 -0.2874 0.5776 -38.949 -38.563 77.512 -13.898 -13.76 27.658 -12.992 -12.863 25.855 9 C 13 0.8689 0.4514 -0.203 -0.1947 0.6889 0.6983 0.455 -0.5672 0.6865 -0.0049 -0.0012 0.0062 -0.659 -0.167 0.826 -0.235 -0.06 0.295 -0.22 -0.056 0.276 10 C 13 0.8922 0.4036 0.2027 -0.427 0.6073 0.67 0.1473 -0.6843 0.7141 -0.0044 -0.0039 0.0082 -2.327 -2.066 4.392 -0.83 -0.737 1.567 -0.776 -0.689 1.465 11 H 1 0.7052 0.2177 -0.6748 0.5831 0.3634 0.7266 -0.4034 0.9059 -0.1293 -0.0053 -0.0034 0.0087 -2.841 -1.809 4.65 -1.014 -0.646 1.659 -0.948 -0.604 1.551 12 H 1 -0.5893 0.8077 0.0187 0.6495 0.4599 0.6055 -0.4805 -0.369 0.7956 -0.0377 -0.0014 0.0391 -20.135 -0.732 20.867 -7.185 -0.261 7.446 -6.716 -0.244 6.96 13 H 1 -0.0864 0.9628 0.2559 0.2134 -0.233 0.9488 0.9731 0.1366 -0.1854 -0.2098 0.0423 0.1676 -28.157 5.671 22.486 -10.047 2.024 8.024 -9.392 1.892 7.5 14 C 13 0.6742 -0.3046 0.6728 -0.5942 0.3173 0.7391 0.4386 0.8981 -0.0329 -0.4753 0.224 0.2514 -63.784 30.054 33.73 -22.76 10.724 12.036 -21.276 10.025 11.251 15 C 13 -0.2499 -0.3205 0.9137 0.7618 0.5173 0.3898 -0.5976 0.7935 0.1149 -0.3457 0.1618 0.1839 -46.392 21.714 24.678 -16.554 7.748 8.806 -15.475 7.243 8.232 16 C 13 0.3174 0.7804 -0.5388 0.238 0.4844 0.8418 0.9179 -0.3954 -0.032 -0.0079 -0.0038 0.0117 -1.06 -0.511 1.571 -0.378 -0.182 0.561 -0.354 -0.171 0.524 17 C 13 -0.2214 0.5429 0.8101 0.6959 -0.494 0.5213 0.6831 0.6792 -0.2684 -0.0314 4.0E-4 0.0311 -16.769 0.198 16.571 -5.984 0.071 5.913 -5.593 0.066 5.527 18 H 1 -0.2098 0.4233 0.8814 0.0173 0.9029 -0.4295 0.9776 0.0749 0.1968 -0.0099 -0.0046 0.0145 -1.325 -0.614 1.94 -0.473 -0.219 0.692 -0.442 -0.205 0.647 19 C 13 0.4568 0.7458 0.4849 -0.1968 -0.4469 0.8727 0.8675 -0.4941 -0.0573 -0.0233 -9.0E-4 0.0242 -12.452 -0.46 12.913 -4.443 -0.164 4.608 -4.154 -0.154 4.307 20 H 1 -0.608 -0.0041 0.7939 -0.3083 0.9227 -0.2314 0.7316 0.3854 0.5623 -0.0049 -4.0E-4 0.0052 -2.602 -0.197 2.799 -0.928 -0.07 0.999 -0.868 -0.066 0.934 21 H 1 0.8492 0.4361 -0.2979 -0.5254 0.6405 -0.56 -0.0534 0.6321 0.7731 -0.0057 0.0014 0.0043 -3.06 0.769 2.291 -1.092 0.275 0.817 -1.021 0.257 0.764 22 H 1 0.7868 -0.4785 0.3899 0.4879 0.869 0.0818 -0.378 0.1259 0.9172 -0.0031 -1.0E-4 0.0032 -1.659 -0.046 1.705 -0.592 -0.016 0.608 -0.553 -0.015 0.569 23 H 1 0.8281 -0.3809 -0.4112 0.4996 0.8342 0.2335 0.2541 -0.3988 0.8811 -0.0031 0.001 0.0021 -1.649 0.534 1.115 -0.589 0.191 0.398 -0.55 0.178 0.372 24 H 1 1.23025728e+00 2.04021299e-01 1.84331188e-02 2.16378410e+02 8.47610751e+00 1.14614672e+02 -3.57164403e+00 3.58214241e+00 8.11692351e+01 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 6 6 1 1 6 1 1 1 6 6 1 1 1 6 6 6 6 1 6 1 1 1 1 1 8 -0.000464803 -0.000052358 -0.000344163 -0.035752400 -0.002204093 0.005688579 0.001191950 0.000183697 -0.000022600 -0.000127601 -0.000341543 0.000041306 -0.002192114 -0.003541177 -0.005418749 0.000268873 -0.000162586 0.000070046 0.000345190 0.000100208 0.000090265 0.003218333 0.000708204 -0.000340093 0.024554742 0.006536703 0.003532938 -0.001242794 0.001013608 -0.002108857 -0.000243949 -0.000011583 0.000043957 0.000068781 -0.000153919 0.000052584 0.000816788 0.000188308 0.000568869 0.029904755 0.003409231 -0.004307653 -0.012586542 -0.005224089 -0.000733755 -0.009339341 0.001097855 0.002246065 -0.003034986 -0.001772039 -0.002595440 0.001873130 -0.001207206 0.001762692 0.000896680 0.000981172 0.004042189 0.000934376 0.001295212 -0.002616000 0.000352168 -0.000273328 -0.000128287 -0.000428426 0.000045050 0.000466886 0.000926720 0.000392946 0.000160104 -0.001167982 -0.000075221 -0.000075397 0.001228450 -0.000933051 -0.000075489 0.035752400 0.006639139 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.2538 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586007. 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= 25200 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.92D-14 1.28D-09 XBig12= 2.69D+02 9.93D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.92D-14 1.28D-09 XBig12= 3.03D+01 5.51D-01. 75 vectors produced by pass 2 Test12= 1.92D-14 1.28D-09 XBig12= 1.14D+00 2.02D-01. 75 vectors produced by pass 3 Test12= 1.92D-14 1.28D-09 XBig12= 2.47D-02 2.34D-02. 75 vectors produced by pass 4 Test12= 1.92D-14 1.28D-09 XBig12= 2.65D-04 1.40D-03. 75 vectors produced by pass 5 Test12= 1.92D-14 1.28D-09 XBig12= 2.97D-06 1.84D-04. 75 vectors produced by pass 6 Test12= 1.92D-14 1.28D-09 XBig12= 3.11D-08 2.16D-05. 38 vectors produced by pass 7 Test12= 1.92D-14 1.28D-09 XBig12= 2.48D-10 1.28D-06. 5 vectors produced by pass 8 Test12= 1.92D-14 1.28D-09 XBig12= 1.77D-12 1.11D-07. 3 vectors produced by pass 9 Test12= 1.92D-14 1.28D-09 XBig12= 1.27D-14 8.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 571 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2643 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586007. 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= 25200 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.92D-14 1.28D-09 XBig12= 2.67D+02 9.73D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.92D-14 1.28D-09 XBig12= 2.99D+01 5.66D-01. 75 vectors produced by pass 2 Test12= 1.92D-14 1.28D-09 XBig12= 1.13D+00 1.98D-01. 75 vectors produced by pass 3 Test12= 1.92D-14 1.28D-09 XBig12= 2.42D-02 2.38D-02. 75 vectors produced by pass 4 Test12= 1.92D-14 1.28D-09 XBig12= 2.60D-04 1.43D-03. 75 vectors produced by pass 5 Test12= 1.92D-14 1.28D-09 XBig12= 2.90D-06 1.91D-04. 75 vectors produced by pass 6 Test12= 1.92D-14 1.28D-09 XBig12= 3.02D-08 2.13D-05. 38 vectors produced by pass 7 Test12= 1.92D-14 1.28D-09 XBig12= 2.40D-10 1.24D-06. 5 vectors produced by pass 8 Test12= 1.92D-14 1.28D-09 XBig12= 1.72D-12 1.06D-07. 3 vectors produced by pass 9 Test12= 1.92D-14 1.28D-09 XBig12= 1.24D-14 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.43D-15 Solved reduced A of dimension 571 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2663 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586007. 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= 25200 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.92D-14 1.28D-09 XBig12= 2.67D+02 9.72D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.92D-14 1.28D-09 XBig12= 2.99D+01 5.67D-01. 75 vectors produced by pass 2 Test12= 1.92D-14 1.28D-09 XBig12= 1.13D+00 1.98D-01. 75 vectors produced by pass 3 Test12= 1.92D-14 1.28D-09 XBig12= 2.42D-02 2.37D-02. 75 vectors produced by pass 4 Test12= 1.92D-14 1.28D-09 XBig12= 2.59D-04 1.42D-03. 75 vectors produced by pass 5 Test12= 1.92D-14 1.28D-09 XBig12= 2.90D-06 1.93D-04. 75 vectors produced by pass 6 Test12= 1.92D-14 1.28D-09 XBig12= 3.02D-08 2.12D-05. 38 vectors produced by pass 7 Test12= 1.92D-14 1.28D-09 XBig12= 2.40D-10 1.24D-06. 5 vectors produced by pass 8 Test12= 1.92D-14 1.28D-09 XBig12= 1.72D-12 1.05D-07. 3 vectors produced by pass 9 Test12= 1.92D-14 1.28D-09 XBig12= 1.23D-14 8.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 571 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -463.849058896549 -463.911698459008 -0.062639562460 -463.984790021623 -0.073091562614 -464.000419390595 -0.015629368973 -464.002815407232 -0.002396016637 -464.004647403264 -0.001831996031 -464.005122154381 -0.000474751117 -464.005395728476 -0.000273574095 -464.005637926397 -0.000242197920 -464.005802232672 -0.000164306276 -464.005909766343 -0.000107533671 -464.005949209740 -0.000039443396 -464.005966869940 -0.000017660201 -464.005971031504 -0.000004161564 -464.005971422263 -0.000000390759 -464.005971459887 -0.000000037624 -464.005971464695 -0.000000004808 -464.005971466384 -0.000000001689 -464.005971466808 -0.000000000424 -464.005971466935 -0.000000000126 -464.005971467011 -0.000000000077 -464.005971467034 -0.000000000023 -464.005971467036 -0.000000000002 -464.005971467 23 0.2663 4.589134229483e+02 -2.281969781042e+03 7.560361190130e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221108894 LenY= 3221053228 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. 0.2663 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586007. 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= 25200 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.92D-14 1.28D-09 XBig12= 2.67D+02 9.72D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.92D-14 1.28D-09 XBig12= 2.99D+01 5.67D-01. 75 vectors produced by pass 2 Test12= 1.92D-14 1.28D-09 XBig12= 1.13D+00 1.98D-01. 75 vectors produced by pass 3 Test12= 1.92D-14 1.28D-09 XBig12= 2.42D-02 2.37D-02. 75 vectors produced by pass 4 Test12= 1.92D-14 1.28D-09 XBig12= 2.59D-04 1.42D-03. 75 vectors produced by pass 5 Test12= 1.92D-14 1.28D-09 XBig12= 2.90D-06 1.93D-04. 75 vectors produced by pass 6 Test12= 1.92D-14 1.28D-09 XBig12= 3.02D-08 2.12D-05. 38 vectors produced by pass 7 Test12= 1.92D-14 1.28D-09 XBig12= 2.40D-10 1.24D-06. 5 vectors produced by pass 8 Test12= 1.92D-14 1.28D-09 XBig12= 1.72D-12 1.05D-07. 3 vectors produced by pass 9 Test12= 1.92D-14 1.28D-09 XBig12= 1.23D-14 8.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.49D-15 Solved reduced A of dimension 571 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.212 7.505 114.599 -3.601 4.305 81.542 200.115 12.017 134.673 -4.392 8.170 99.219 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 C C H H C H H H C C H H H C C C C H C H H H H H O 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 1 13 1 1 1 1 1 17 -0.03964 -0.03924 -0.00014 0.00064 0.00148 -0.00265 0.00009 -0.00786 -0.06771 0.01728 -0.00500 -0.00066 0.00408 -0.20336 0.07393 0.05114 -0.01796 -0.00648 -0.02351 -0.00603 0.00203 -0.00012 0.00465 0.00644 0.02277 -22.28157 -22.05599 -0.30603 1.43412 0.83189 -5.91153 0.20231 -17.57624 -38.06026 9.71458 -11.18068 -1.47192 9.11888 -114.30629 41.55441 28.74314 -10.09246 -14.47891 -13.21492 -13.48536 4.54666 -0.27363 10.38288 14.40101 -6.90296 -7.95062 -7.87012 -0.10920 0.51173 0.29684 -2.10938 0.07219 -6.27164 -13.58085 3.46640 -3.98954 -0.52522 3.25384 -40.78733 14.82765 10.25627 -3.60124 -5.16644 -4.71541 -4.81191 1.62236 -0.09764 3.70487 5.13864 -2.46315 -7.43233 -7.35709 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -464.0059715 0.266309 0. 0.023853 9.3E-9 4.634E-7 0.2141038 0.224785 -463.7811865 -463.7802423 -463.8292869 C01 [X(C10H14O1)] 1.1272426 0.1873512 0.0397144 0.1514878 0.0606885 -0.0569348 0.0356786 0.0860866 -0.0447989 -0.2165429 -0.0546646 0.098414 -0.3344846 0.1307864 -0.078432 -0.4541904 -0.1014236 -0.0025215 -0.1461124 -0.1249899 -0.0379236 0.0039581 -0.0733266 0.0782151 0.0406299 -0.0020273 0.0175188 0.0184554 0.0486101 -0.0584741 0.0501797 -0.0160127 -0.0115175 0.0224479 -0.0467932 -0.0498756 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136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;25;3;4;6;7;8;11;12;13;18;20;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8925,-1.1555,.1249;1.3951,.1464,-.5227;1.2916,-1.4406,1.004;1.8643,-1.9903,-.5872;1.8864,1.3496,.233;1.6852,1.3486,1.3138;1.6469,2.3041,-.244;1.2164,.2112,-1.5985;3.0804,.664,-.2643;3.3315,-.6674,.3978;3.6112,-.6037,1.4637;4.0949,-1.2615,-.1208;3.6707,1.0621,-1.0914;-.6104,.0814,-.24;-1.1301,-1.1584,-.3926;-1.2626,1.1788,.1681;-2.4496,-1.2513,.3299;-.8523,-1.8568,-1.1866;-2.7751,1.1142,.0484;-.8114,2.0108,.7143;-2.3145,-1.1917,1.4274;-2.9969,-2.1737,.0934;-3.1663,1.7123,-.7925;-3.1829,1.5599,.9798;-3.277,-.1867,-.1293; Gaussian 16 GINC-N7011 ZW519 E-TS-housan-cyclohexadiene-O-2-fo_tight_redo ES64L-G16RevC.02 69 C1[X(C10H14O)] 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;25;3;4;6;7;8;11;12;13;18;20;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8925,-1.1555,.1249;1.3951,.1464,-.5227;1.2916,-1.4406,1.004;1.8643,-1.9903,-.5872;1.8864,1.3496,.233;1.6852,1.3486,1.3138;1.6469,2.3041,-.244;1.2164,.2112,-1.5985;3.0804,.664,-.2643;3.3315,-.6674,.3978;3.6112,-.6037,1.4637;4.0949,-1.2615,-.1208;3.6707,1.0621,-1.0914;-.6104,.0814,-.24;-1.1301,-1.1584,-.3926;-1.2626,1.1788,.1681;-2.4496,-1.2513,.3299;-.8523,-1.8568,-1.1866;-2.7751,1.1142,.0484;-.8114,2.0108,.7143;-2.3145,-1.1917,1.4274;-2.9969,-2.1737,.0934;-3.1663,1.7123,-.7925;-3.1829,1.5599,.9798;-3.277,-.1867,-.1293; E-TS-housan-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 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 12 1 12 1 1 1 1 1 16 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 0 1 0 1 1 1 1 1 0 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9545133.1.houk_pod_xgold.q/Gau-5041.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 1 1 1 1 2 2 2 2 5 5 5 9 9 10 10 14 14 15 15 16 16 17 17 17 19 19 19 2 3 4 10 5 8 9 14 6 7 9 10 13 11 12 15 16 17 18 19 20 21 22 25 23 24 25 1.5368 1.1023 1.0976 1.5438 1.5033 1.0925 1.7818 2.0264 1.0994 1.0936 1.4639 1.508 1.0913 1.1038 1.0976 1.353 1.3402 1.5072 1.0933 1.5186 1.0928 1.1073 1.0983 1.4244 1.1036 1.1102 1.4056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 5 5 8 8 9 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 2 2 15 14 14 17 14 14 19 15 15 15 21 21 22 16 16 16 23 23 24 17 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 25 3 4 10 4 10 10 5 8 9 14 8 14 9 14 14 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 15 16 16 17 18 18 19 20 20 21 22 25 22 25 25 23 24 25 24 25 25 19 112.254 111.2584 96.2211 107.8535 116.6742 112.2817 111.1266 121.2116 83.0402 103.5564 120.061 106.199 106.2785 88.7027 157.6937 115.6984 114.0667 112.919 118.8689 116.0569 87.977 120.5067 113.5897 121.8528 124.3857 92.6541 115.157 113.1801 114.5283 112.719 108.1438 113.1907 119.8577 126.711 109.7962 124.7274 122.0856 115.2043 125.0793 118.8803 111.4069 112.6291 107.9332 108.6267 110.4965 105.5954 112.9576 106.417 113.889 106.9481 106.1811 110.2724 116.333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 3 4 4 4 4 10 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 14 14 1 1 8 8 14 14 1 1 5 5 8 8 9 9 6 6 7 7 2 2 2 5 5 5 13 13 13 2 2 16 16 2 2 15 15 14 14 14 18 18 18 14 14 14 20 20 20 15 21 22 16 23 24 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 5 5 5 5 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 25 25 25 25 25 25 5 8 9 14 5 8 9 14 5 8 9 14 9 11 12 9 11 12 9 11 12 6 7 6 7 6 7 10 13 10 13 10 13 15 16 15 16 15 16 15 16 10 13 10 13 1 11 12 1 11 12 1 11 12 17 18 17 18 19 20 19 20 21 22 25 21 22 25 23 24 25 23 24 25 19 19 19 17 17 17 79.8483 -130.6075 124.5469 -33.781 -159.1784 -9.6342 -114.4797 87.1924 -42.3279 107.2163 2.3708 -155.9571 -2.7839 115.961 -118.9151 -121.5407 -2.7958 122.3281 113.2447 -128.0103 -2.8865 -52.4675 174.0406 157.5907 24.0989 59.4909 -74.0009 -2.4143 127.013 -122.9585 6.4688 106.5272 -124.0454 -38.7647 135.9723 -155.9027 18.8343 83.0874 -102.1756 -143.7952 30.9419 42.1358 -142.431 -177.9943 -2.5611 2.3882 -116.8817 118.914 51.4352 -67.8346 167.961 -123.864 116.8661 -7.3383 158.003 -42.5417 -16.302 143.1534 166.8403 -23.7978 -19.197 150.1649 -67.7603 169.8886 53.718 132.1423 9.7913 -106.3793 -105.1821 137.7629 16.0576 84.7529 -32.3021 -154.0074 -58.4934 63.548 -179.1706 23.4513 148.3908 -96.0941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.11687 0.00039 0.00192 0.00279 0.00489 0.00555 0.00751 0.00848 0.01134 0.01471 0.01609 0.01946 0.01990 0.02566 0.02762 0.03088 0.03392 0.03668 0.03812 0.04176 0.04336 0.04595 0.04946 0.05232 0.05367 0.05696 0.05877 0.06089 0.06304 0.06827 0.07509 0.08266 0.09130 0.09807 0.10059 0.10306 0.10564 0.11046 0.11517 0.12585 0.13241 0.15827 0.20239 0.21697 0.22635 0.23788 0.24577 0.25838 0.27814 0.29356 0.30712 0.31085 0.31577 0.32786 0.33382 0.33858 0.33920 0.34340 0.34762 0.34939 0.35307 0.35612 0.35992 0.36128 0.36268 0.36360 0.36660 0.49907 0.54486 R8 R7 A34 D49 D22 1 0.62095 -0.46693 0.16586 0.13569 0.13386 D9 R16 D42 A32 D25 Angle between quadratic step and forces= 78.59 degrees. 1 2 0.00001377 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 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 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 2.90413 2.08313 2.07423 2.91738 2.84086 2.06451 3.36718 3.82927 2.07757 2.06665 2.76632 2.84973 2.06235 2.08587 2.07419 2.55678 2.53263 2.84828 2.06611 2.86977 2.06509 2.09253 2.07545 2.69174 2.08552 2.09795 2.65622 1.95920 1.94183 1.67937 1.88240 2.03635 1.95969 1.93953 2.11554 1.44933 1.80740 2.09546 1.85352 1.85491 1.54815 2.75227 2.01932 1.99084 1.97081 2.07465 2.02558 1.53549 2.10324 1.98251 2.12673 2.17094 1.61712 2.00987 1.97537 1.99890 1.96732 1.88746 1.97555 2.09191 2.21152 1.91631 2.17690 2.13080 2.01069 2.18305 2.07485 1.94442 1.96575 1.88379 1.89589 1.92853 1.84299 1.97148 1.85733 1.98774 1.86660 1.85321 1.92462 2.03039 1.39361 -2.27953 2.17375 -0.58959 -2.77819 -0.16815 -1.99805 1.52179 -0.73876 1.87128 0.04138 -2.72197 -0.04859 2.02390 -2.07546 -2.12129 -0.04880 2.13503 1.97649 -2.23420 -0.05038 -0.91573 3.03758 2.75048 0.42060 1.03831 -1.29156 -0.04214 2.21680 -2.14603 0.11290 1.85925 -2.16500 -0.67657 2.37317 -2.72102 0.32872 1.45015 -1.78330 -2.50970 0.54004 0.73541 -2.48589 -3.10659 -0.04470 0.04168 -2.03997 2.07544 0.89771 -1.18394 2.93147 -2.16184 2.03970 -0.12808 2.75767 -0.74249 -0.28452 2.49850 2.91191 -0.41535 -0.33505 2.62087 -1.18264 2.96512 0.93756 2.30632 0.17089 -1.85667 -1.83577 2.40442 0.28026 1.47922 -0.56378 -2.68794 -1.02090 1.10912 -3.12712 0.40930 2.58991 -1.67716 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 2.90413 2.08313 2.07423 2.91738 2.84086 2.06451 3.36718 3.82927 2.07757 2.06665 2.76632 2.84973 2.06235 2.08587 2.07419 2.55678 2.53263 2.84828 2.06611 2.86977 2.06509 2.09253 2.07545 2.69174 2.08552 2.09795 2.65622 1.95920 1.94183 1.67937 1.88240 2.03635 1.95969 1.93953 2.11554 1.44933 1.80740 2.09546 1.85352 1.85491 1.54815 2.75228 2.01932 1.99084 1.97081 2.07465 2.02558 1.53549 2.10324 1.98251 2.12673 2.17094 1.61712 2.00987 1.97537 1.99890 1.96732 1.88746 1.97555 2.09191 2.21152 1.91631 2.17690 2.13080 2.01069 2.18305 2.07485 1.94442 1.96575 1.88379 1.89589 1.92853 1.84299 1.97148 1.85733 1.98774 1.86660 1.85321 1.92462 2.03039 1.39361 -2.27953 2.17375 -0.58959 -2.77819 -0.16815 -1.99805 1.52179 -0.73876 1.87128 0.04138 -2.72197 -0.04859 2.02390 -2.07546 -2.12129 -0.04880 2.13503 1.97649 -2.23420 -0.05038 -0.91573 3.03758 2.75048 0.42060 1.03831 -1.29156 -0.04214 2.21680 -2.14603 0.11290 1.85925 -2.16500 -0.67659 2.37314 -2.72104 0.32870 1.45012 -1.78332 -2.50972 0.54001 0.73541 -2.48589 -3.10659 -0.04470 0.04168 -2.03997 2.07544 0.89771 -1.18394 2.93147 -2.16184 2.03970 -0.12808 2.75767 -0.74249 -0.28452 2.49850 2.91191 -0.41535 -0.33505 2.62087 -1.18264 2.96512 0.93756 2.30632 0.17089 -1.85667 -1.83577 2.40442 0.28026 1.47922 -0.56378 -2.68794 -1.02090 1.10912 -3.12712 0.40930 2.58991 -1.67716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000051 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.510856e-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 1 1 1 1 2 2 2 2 5 5 5 9 9 10 10 14 14 15 15 16 16 17 17 17 19 19 19 2 3 4 10 5 8 9 14 6 7 9 10 13 11 12 15 16 17 18 19 20 21 22 25 23 24 25 1.5368 1.1023 1.0976 1.5438 1.5033 1.0925 1.7818 2.0264 1.0994 1.0936 1.4639 1.508 1.0913 1.1038 1.0976 1.353 1.3402 1.5072 1.0933 1.5186 1.0928 1.1073 1.0983 1.4244 1.1036 1.1102 1.4056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 5 5 8 8 9 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 2 2 15 14 14 17 14 14 19 15 15 15 21 21 22 16 16 16 23 23 24 17 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 25 3 4 10 4 10 10 5 8 9 14 8 14 9 14 14 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 15 16 16 17 18 18 19 20 20 21 22 25 22 25 25 23 24 25 24 25 25 19 112.254 111.2584 96.2211 107.8535 116.6742 112.2817 111.1266 121.2116 83.0402 103.5564 120.061 106.199 106.2785 88.7027 157.6937 115.6984 114.0667 112.919 118.8689 116.0569 87.977 120.5067 113.5897 121.8528 124.3857 92.6541 115.157 113.1801 114.5283 112.719 108.1438 113.1907 119.8577 126.711 109.7962 124.7274 122.0856 115.2043 125.0793 118.8803 111.4069 112.6291 107.9332 108.6267 110.4965 105.5954 112.9576 106.417 113.889 106.9481 106.1811 110.2724 116.333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 4 4 4 4 10 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 14 14 1 1 8 8 14 14 1 1 5 5 8 8 9 9 6 6 7 7 2 2 2 5 5 5 13 13 13 2 2 16 16 2 2 15 15 14 14 14 18 18 18 14 14 14 20 20 20 15 21 22 16 23 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 5 5 5 5 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 19 19 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 25 25 25 25 25 5 8 9 14 5 8 9 14 5 8 9 14 9 11 12 9 11 12 9 11 12 6 7 6 7 6 7 10 13 10 13 10 13 15 16 15 16 15 16 15 16 10 13 10 13 1 11 12 1 11 12 1 11 12 17 18 17 18 19 20 19 20 21 22 25 21 22 25 23 24 25 23 24 25 19 19 19 17 17 79.8483 -130.6075 124.5469 -33.781 -159.1784 -9.6342 -114.4797 87.1924 -42.3279 107.2163 2.3708 -155.9571 -2.7839 115.961 -118.9151 -121.5407 -2.7958 122.3281 113.2447 -128.0103 -2.8865 -52.4675 174.0406 157.5907 24.0989 59.4909 -74.0009 -2.4143 127.013 -122.9585 6.4688 106.5272 -124.0454 -38.7647 135.9723 -155.9027 18.8343 83.0874 -102.1756 -143.7952 30.9419 42.1358 -142.431 -177.9943 -2.5611 2.3882 -116.8817 118.914 51.4352 -67.8346 167.961 -123.864 116.8661 -7.3383 158.003 -42.5417 -16.302 143.1534 166.8403 -23.7978 -19.197 150.1649 -67.7603 169.8886 53.718 132.1423 9.7913 -106.3793 -105.1821 137.7629 16.0576 84.7529 -32.3021 -154.0074 -58.4934 63.548 -179.1706 23.4513 148.3908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 235 A 224 A 224 373 235 41 41 603.0307431363 25 25 25 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 -0.0164755225 0.000000 1.536801 0.000000 1.102347 2.204557 0.000000 1.097637 2.188558 1.778172 0.000000 2.507416 1.503320 2.955256 3.439184 0.000000 2.779754 2.214053 2.833867 3.846328 1.099401 0.000000 3.487911 2.190180 3.963205 4.313617 1.093625 1.827880 0.000000 2.301161 1.092490 3.083385 2.507855 2.258074 3.161438 2.529855 0.000000 2.207503 1.781833 3.039360 2.937461 1.463875 2.214872 2.178396 2.336615 0.000000 1.543813 2.293320 2.264173 2.207528 2.486739 2.759330 3.475633 3.038287 1.508011 0.000000 2.247332 3.069056 2.508404 3.029962 2.881777 2.746500 3.902528 3.971908 2.207826 1.103793 0.000000 2.218585 3.071264 3.025865 2.392594 3.438108 3.831180 4.326870 3.555061 2.181143 1.097616 1.782603 0.000000 3.091772 2.517992 4.039099 3.582571 2.240581 3.131959 2.521184 2.646673 1.091349 2.307394 3.050696 2.553653 0.000000 2.815637 2.026362 2.735286 3.245997 2.840031 3.047870 3.167932 2.280228 3.736572 4.062785 4.603615 4.894652 4.473736 0.000000 3.066604 2.845351 2.809754 3.113826 3.972459 4.137939 4.441054 2.972539 4.589757 4.557598 5.121802 5.233076 5.335404 1.352992 0.000000 3.925025 2.933661 3.752915 4.515639 3.154268 3.167129 3.146617 3.194081 4.394721 4.956537 5.348759 5.894205 5.092844 1.340210 2.407208 0.000000 4.348030 4.178786 3.806169 4.471740 5.057157 4.982358 5.454531 4.392853 5.882384 5.810925 6.199805 6.560031 6.695525 2.341727 1.507243 2.709398 0.000000 3.121882 3.082933 3.093287 2.785105 4.449325 4.792233 4.944483 2.953953 4.761447 4.629200 5.340138 5.095610 5.383929 2.170573 1.093339 3.349417 2.284268 0.000000 5.190793 4.318958 4.896798 5.618328 4.671074 4.642204 4.588625 4.411282 5.881108 6.370802 6.763010 7.271169 6.545995 2.415736 2.839970 1.518615 2.404360 3.748248 0.000000 4.205299 3.142472 4.052076 4.986222 2.819079 2.651559 2.654775 3.563665 4.232970 4.943402 5.191934 5.956345 4.924438 2.161893 3.372097 1.092797 3.670563 4.309756 2.259081 0.000000 4.404222 4.399397 3.639447 4.707267 5.052992 4.739618 5.541445 4.857103 5.950700 5.763057 5.954909 6.594164 6.873641 2.702799 2.171698 2.883070 1.107321 3.068120 2.726005 3.608912 0.000000 4.994401 5.005174 4.444967 4.911954 6.023212 5.984767 6.459822 5.128522 6.716672 6.512299 6.928832 7.153423 7.505368 3.300297 2.179875 3.775276 1.098279 2.517546 3.295676 4.761509 1.791439 0.000000 5.887125 4.830277 5.748208 6.249667 5.168470 5.301481 4.880392 4.702212 6.356076 7.021544 7.509223 7.875309 6.874364 3.081870 3.542232 2.198081 3.249118 4.271843 1.103609 2.811647 3.753275 3.989315 0.000000 5.819298 5.021299 5.387488 6.366567 5.128298 4.884042 5.037684 5.274466 6.448187 6.909202 7.146597 7.882783 7.176978 3.208047 3.672456 2.119361 2.977113 4.668956 1.110186 2.428484 2.919933 3.841910 1.778982 0.000000 5.265667 4.700434 4.871234 5.467639 5.399228 5.390958 5.519224 4.744162 6.415470 6.646900 7.082223 7.449854 7.124274 2.682320 2.371251 2.451693 1.424408 3.128320 1.405610 3.408770 2.087981 2.018987 2.014517 2.071140 0.000000 C10H14O 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;25;3;4;6;7;8;11;12;13;18;20;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8905,-1.1644,.1359;1.3998,.1367,-.5184;1.2878,-1.4421,1.0161;1.8583,-2.0026,-.572;1.8968,1.3412,.2313;1.6952,1.3467,1.3121;1.6622,2.2946,-.2505;1.2218,.197,-1.5946;3.0875,.6472,-.262;3.3318,-.6821,.4069;3.6114,-.6143,1.4725;4.0924,-1.2826,-.1085;3.6801,1.0382,-1.0909;-.6061,.0832,-.2362;-1.1319,-1.1548,-.3828;-1.253,1.1858,.1661;-2.4521,-1.2375,.3397;-.8573,-1.8586,-1.1732;-2.7658,1.1281,.0462;-.7979,2.0183,.7084;-2.3172,-1.1731,1.4369;-3.0039,-2.1583,.1076;-3.1537,1.724,-.7979;-3.1716,1.5806,.9752;-3.274,-.1711,-.1252; 2.8493044 0.5952035 0.5186343 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= 234 234 234 234 234 MxSgAt= 25 MxSgA2= 25. 1 open 1 1 1 -464.005971467039 -464.005971467 1 0.2663 4.589134228885e+02 -2.281969782378e+03 7.560361204090e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221108894 LenY= 3221053228 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. 0.2663 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586007. 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= 25200 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.92D-14 1.28D-09 XBig12= 2.67D+02 9.72D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.92D-14 1.28D-09 XBig12= 2.99D+01 5.67D-01. 75 vectors produced by pass 2 Test12= 1.92D-14 1.28D-09 XBig12= 1.13D+00 1.98D-01. 75 vectors produced by pass 3 Test12= 1.92D-14 1.28D-09 XBig12= 2.42D-02 2.37D-02. 75 vectors produced by pass 4 Test12= 1.92D-14 1.28D-09 XBig12= 2.59D-04 1.42D-03. 75 vectors produced by pass 5 Test12= 1.92D-14 1.28D-09 XBig12= 2.90D-06 1.93D-04. 75 vectors produced by pass 6 Test12= 1.92D-14 1.28D-09 XBig12= 3.02D-08 2.12D-05. 38 vectors produced by pass 7 Test12= 1.92D-14 1.28D-09 XBig12= 2.40D-10 1.24D-06. 5 vectors produced by pass 8 Test12= 1.92D-14 1.28D-09 XBig12= 1.72D-12 1.05D-07. 3 vectors produced by pass 9 Test12= 1.92D-14 1.28D-09 XBig12= 1.23D-14 8.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 571 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.212 7.505 114.599 -3.601 4.305 81.542 200.115 12.017 134.673 -4.392 8.170 99.219 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 C C H H C H H H C C H H H C C C C H C H H H H H O 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 1 13 1 1 1 1 1 17 -0.03964 -0.03924 -0.00014 0.00064 0.00148 -0.00265 0.00009 -0.00786 -0.06771 0.01728 -0.00500 -0.00066 0.00408 -0.20336 0.07393 0.05114 -0.01796 -0.00648 -0.02351 -0.00603 0.00203 -0.00012 0.00465 0.00644 0.02277 -22.28156 -22.05601 -0.30603 1.43413 0.83190 -5.91154 0.20231 -17.57624 -38.06023 9.71457 -11.18068 -1.47191 9.11886 -114.30628 41.55446 28.74316 -10.09249 -14.47892 -13.21491 -13.48537 4.54667 -0.27362 10.38288 14.40099 -6.90296 -7.95062 -7.87013 -0.10920 0.51173 0.29684 -2.10938 0.07219 -6.27164 -13.58084 3.46640 -3.98954 -0.52522 3.25383 -40.78732 14.82767 10.25627 -3.60125 -5.16644 -4.71541 -4.81191 1.62237 -0.09764 3.70487 5.13863 -2.46315 -7.43233 -7.35709 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0.106092e+01 0.025684 0.059139 0.100000e+01 0.000000 0.000000 0.722844e+08 7.859044 18.096118 0.925412e+06 5.966335 13.737994 ght_redo ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8675 0.4624 0.0996 2.9062 -71.6297 -63.0751 -66.0652 -1.1148 -3.4925 0.6842 -4.7064 3.8483 0.8581 -1.1148 -3.4925 0.6842 26.1630 0.5566 -0.1844 -11.4987 1.1362 -0.3085 -0.8886 0.1073 -2.5852 -1.0241 -2375.9844 -506.2291 -157.4449 -30.2721 -38.6258 7.5402 6.7760 -0.7083 0.0272 -431.6715 -393.0448 -109.8326 -8.3283 -5.4678 1.2673 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -464.0059715 0.266309 0. 0.023853 1.056E-9 4.633E-7 0.2141038 0.224785 -463.7811865 -463.7802423 -463.8292869 -3.4926461,2.8476429,0.6450032,-0.8471875,-2.6017676,0.5071614 C01 [X(C10H14O1)] 1.1272426 0.1873512 0.0397143 0.1514878 0.0606884 -0.0569348 0.0356786 0.0860866 -0.0447989 -0.2165429 -0.0546646 0.0984141 -0.3344843 0.1307866 -0.078432 -0.4541904 -0.1014235 -0.0025214 -0.1461124 -0.1249899 -0.0379236 0.0039581 -0.0733266 0.0782151 0.0406299 -0.0020273 0.0175188 0.0184554 0.0486101 -0.0584741 0.0501796 -0.0160127 -0.0115175 0.0224479 -0.0467932 -0.0498756 0.0001711 -0.0702127 -0.0024126 0.627635 0.1530922 0.0142337 0.4856245 0.0725156 0.0429996 0.2242853 0.1369064 0.099681 0.03796 0.0227329 0.0371116 -0.1082322 0.0222355 0.0195932 -0.0566341 -0.0558167 -0.0969737 0.0687969 0.0613862 -0.0030265 0.0136277 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