Gaussian 16 GINC-N7004 ZW519 I-TS-cyclohexadiene-O-2-fo-2_0_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 44 44 238 (5D, 7F) def2SVP 72 72 72 C1[X(C11H14O)] C1[X(C11H14O)] C1[X(C11H14O)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svpInt=UltraFine 148.11710000000002 0 1 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9499,-.1385,.3744;1.4395,1.0697,.6215;1.5195,-1.2538,-.0583;1.168,1.7144,1.4601;3.0173,-1.0857,.1231;1.0854,-1.963,-.7663;3.5925,-1.8771,-.3758;3.2963,-1.059,1.1925;-1.4154,-.1722,.1212;-2.2578,-.6928,1.2514;-1.7843,1.2799,-.2408;-1.9043,-1.1421,-.918;-2.9876,-.5666,-.0539;-2.0256,-1.7093,1.5876;-2.5196,-.0046,2.0615;-3.273,.9095,-.4059;-1.2696,1.6246,-1.1481;-1.5521,1.9836,.5706;-1.6498,-2.1939,-.7442;-1.8605,-.8402,-1.9694;-3.9607,1.3902,.3028;-3.6803,1.0347,-1.418;2.7404,1.3129,-.1418;2.6187,1.9133,-1.0584;3.39,1.8855,.5488;3.3877,.1224,-.5351; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9545141.1.houk_pod_xgold.q/Gau-6193.inp" -scrdir="/work/9545141.1.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 I-TS-cyclohexadiene-O-2-fo-2_0_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 12 12 12 1 12 1 1 1 12 12 12 12 12 1 1 12 1 1 1 1 1 1 12 1 1 16 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 1 0 1 1 1 0 0 0 0 0 1 1 0 1 1 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 (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 1 1 1 2 2 3 3 5 5 5 9 9 9 9 10 10 10 11 11 11 12 12 12 13 16 16 23 23 23 2 3 9 4 23 5 6 7 8 26 10 11 12 13 13 14 15 16 17 18 13 19 20 16 21 22 24 25 26 1.3269 1.3249 2.379 1.092 1.5278 1.518 1.0921 1.0983 1.1055 1.4247 1.5027 1.5414 1.5032 1.6303 1.5007 1.0955 1.0947 1.5429 1.0986 1.0989 1.5005 1.096 1.0947 1.5441 1.0982 1.0982 1.1025 1.1077 1.411 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 1 5 3 3 3 7 7 8 1 1 1 10 10 11 11 9 9 13 13 14 9 9 9 16 16 17 9 9 13 13 19 9 10 10 12 11 11 11 13 13 21 2 2 2 24 24 25 5 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 9 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 23 23 23 23 23 23 26 3 9 9 4 23 23 5 6 6 7 8 26 8 26 26 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 19 20 20 16 12 16 16 13 21 22 21 22 22 24 25 26 25 26 26 23 131.9675 113.5497 112.3794 126.0737 111.4698 120.0965 106.9704 125.978 122.7882 112.4995 111.5462 107.1744 108.9381 105.3676 111.1523 118.8356 104.455 113.9593 111.6449 96.5505 111.5649 88.3855 115.683 118.2132 116.6164 118.3228 114.0155 91.7145 112.1778 112.2894 116.0421 115.8856 108.0511 115.72 118.2316 116.3812 118.4384 114.0594 88.3678 96.7545 111.629 111.6419 91.5322 115.4727 115.4108 112.7713 112.8084 108.2116 114.082 105.6698 113.3064 107.5509 106.1659 109.9353 117.8611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A56 A57 1 1 9 9 13 13 11 11 -1 -2 192.8405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.9554 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 3 3 9 9 2 2 9 9 2 2 2 3 3 3 1 1 1 4 4 4 1 1 1 6 6 6 3 7 8 1 1 11 11 12 12 1 1 1 10 10 10 12 12 12 13 13 13 1 1 10 10 11 11 11 14 14 15 15 9 9 9 17 17 17 18 18 18 19 19 20 20 9 9 9 10 10 10 12 12 12 2 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 23 23 23 2 2 2 2 3 3 3 3 9 9 9 9 9 9 23 23 23 23 23 23 5 5 5 5 5 5 26 26 26 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 16 16 16 16 16 16 16 16 16 13 13 13 13 16 16 16 16 16 16 16 16 16 26 26 26 4 23 4 23 5 6 5 6 10 11 12 10 11 12 24 25 26 24 25 26 7 8 26 7 8 26 23 23 23 14 15 14 15 14 15 16 17 18 16 17 18 16 17 18 16 17 18 19 20 19 20 19 20 16 12 16 12 16 13 21 22 13 21 22 13 21 22 10 16 10 16 11 21 22 11 21 22 11 21 22 5 5 5 -140.0644 22.3374 58.0232 -139.5751 16.3627 -140.7379 178.4364 21.3357 -103.654 21.5683 143.5679 90.8025 -143.9752 -21.9756 100.2394 -141.8283 -21.402 -96.167 21.7653 142.1916 -169.3432 67.89 -53.9868 -11.3405 -134.1073 104.0158 56.6915 176.7133 -65.4317 -56.1918 84.2057 -177.8635 -37.466 65.8023 -153.8002 177.005 57.8928 -64.0276 -53.3414 -172.4536 65.626 53.4452 -65.667 172.4126 0.0496 -119.0626 119.017 60.1048 -80.4506 -65.5054 153.9391 178.0965 37.541 -0.0495 -64.3102 179.1721 153.7637 37.246 -0.0523 116.1554 -116.2859 115.7299 -128.0624 -0.5037 -115.9202 0.2875 127.8463 64.4402 -179.0524 -153.7336 -37.2262 0.0495 -118.4944 118.5339 53.5689 -64.9749 172.0533 -53.4955 -172.0394 64.9889 -18.0365 -144.0141 99.9382 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 250 A 238 A 398 250 677.4344388063 26 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 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00577 0.00094 0.00208 0.00242 0.00354 0.00435 0.00784 0.00895 0.01136 0.01772 0.01809 0.02089 0.02571 0.02656 0.02887 0.02893 0.03371 0.03427 0.03725 0.03942 0.04002 0.04322 0.04639 0.04728 0.04985 0.05184 0.05586 0.05728 0.05872 0.06420 0.06452 0.06882 0.07325 0.07598 0.08825 0.09361 0.09812 0.10186 0.10388 0.10606 0.11397 0.12500 0.14255 0.14867 0.16822 0.20251 0.21723 0.22518 0.24530 0.25093 0.27140 0.27891 0.28542 0.30157 0.31079 0.31814 0.32950 0.33965 0.34411 0.34601 0.34741 0.34825 0.35246 0.35252 0.35403 0.35416 0.35846 0.35971 0.36496 0.36519 0.59865 0.61414 4.538687134e-14 0.00000000e+00 Linear search 1 2 0.00002007 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 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 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 2.50755 2.50377 4.49492 2.06360 2.88708 2.86868 2.06383 2.07547 2.08912 2.69236 2.83970 2.91275 2.84071 3.08089 2.83595 2.07021 2.06876 2.91571 2.07609 2.07667 2.83544 2.07118 2.06867 2.91786 2.07539 2.07538 2.08344 2.09318 2.66639 2.30326 1.98220 1.96112 2.20040 1.94551 2.09609 1.86698 2.19874 2.14308 1.96347 1.94684 1.87060 1.90132 1.83901 1.93996 2.07421 1.82319 1.98872 1.94856 1.68512 1.94718 1.54261 2.01903 2.06321 2.03533 2.06514 1.98995 1.60073 1.95787 1.95982 2.02530 2.02260 1.88585 2.01969 2.06353 2.03125 2.06713 1.99071 1.54231 1.68869 1.94828 1.94854 1.59753 2.01538 2.01430 1.96823 1.96888 1.88865 1.99108 1.84433 1.97757 1.87711 1.85295 1.91872 2.05708 3.36580 3.08821 -2.44452 0.38994 1.01234 -2.43639 0.28557 -2.45644 3.11479 0.37278 -1.80890 0.37681 2.50604 1.58465 -2.51283 -0.38360 1.74932 -2.47555 -0.37371 -1.67861 0.37970 2.48155 -2.95557 1.18496 -0.94221 -0.19783 -2.34048 1.81554 0.98929 3.08407 -1.14218 -0.98049 1.46990 -3.10431 -0.65392 1.14847 -2.68433 3.08908 1.01020 -1.11772 -0.93098 -3.00987 1.14541 0.93278 -1.14610 3.00917 0.00087 -2.07801 2.07726 1.04905 -1.40409 -1.14330 2.68674 3.10837 0.65523 -0.00087 -1.12240 3.12714 2.68369 0.65005 -0.00092 2.02729 -2.02957 2.01986 -2.23512 -0.00880 -2.02320 0.00501 2.23133 1.12469 -3.12506 -2.68316 -0.64972 0.00087 -2.06811 2.06881 0.93496 -1.13402 3.00290 -0.93367 -3.00265 1.13427 -0.31457 -2.51326 1.74453 0.00000 0.00000 0.00000 0.00000 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-3.00265 1.13427 -0.31457 -2.51326 1.74452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000078 0.000020 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.263321e-12 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 3 3 5 5 5 9 9 9 9 10 10 10 11 11 11 12 12 12 13 16 16 23 23 23 2 3 9 4 23 5 6 7 8 26 10 11 12 13 13 14 15 16 17 18 13 19 20 16 21 22 24 25 26 1.3269 1.3249 2.3786 1.092 1.5278 1.518 1.0921 1.0983 1.1055 1.4247 1.5027 1.5414 1.5032 1.6303 1.5007 1.0955 1.0947 1.5429 1.0986 1.0989 1.5005 1.096 1.0947 1.5441 1.0982 1.0982 1.1025 1.1077 1.411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 5 3 3 3 7 7 8 1 1 1 10 10 11 11 9 9 13 13 14 9 9 9 16 16 17 9 9 13 13 19 9 10 10 12 11 11 11 13 13 21 2 2 2 24 24 25 5 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 9 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 23 23 23 23 23 23 26 3 9 9 4 23 23 5 6 6 7 8 26 8 26 26 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 19 20 20 16 12 16 16 13 21 22 21 22 22 24 25 26 25 26 26 23 131.9672 113.5719 112.3637 126.0734 111.4695 120.0972 106.9703 125.9787 122.7893 112.4985 111.5456 107.1775 108.9374 105.3673 111.1518 118.8433 104.461 113.9455 111.6442 96.5501 111.565 88.385 115.6821 118.2135 116.6158 118.3237 114.0157 91.7148 112.1776 112.2893 116.0412 115.8863 108.0512 115.7198 118.2314 116.3821 118.4379 114.0592 88.3681 96.7546 111.6284 111.643 91.532 115.4729 115.4107 112.7715 112.8083 108.2116 114.0805 105.6721 113.3065 107.5505 106.166 109.9346 117.8623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 1 9 13 11 -1 192.8461 -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 3 3 9 9 2 2 9 9 2 2 2 3 3 3 1 1 1 4 4 4 1 1 1 6 6 6 3 7 8 1 1 11 11 12 12 1 1 1 10 10 10 12 12 12 13 13 13 1 1 10 10 11 11 11 14 14 15 15 9 9 9 17 17 17 18 18 18 19 19 20 20 9 9 9 10 10 10 12 12 12 2 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 23 23 2 2 2 2 3 3 3 3 9 9 9 9 9 9 23 23 23 23 23 23 5 5 5 5 5 5 26 26 26 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 16 16 16 16 16 16 16 16 16 13 13 13 13 16 16 16 16 16 16 16 16 16 26 26 4 23 4 23 5 6 5 6 10 11 12 10 11 12 24 25 26 24 25 26 7 8 26 7 8 26 23 23 23 14 15 14 15 14 15 16 17 18 16 17 18 16 17 18 16 17 18 19 20 19 20 19 20 16 12 16 12 16 13 21 22 13 21 22 13 21 22 10 16 10 16 11 21 22 11 21 22 11 21 22 5 5 -140.0607 22.3417 58.0028 -139.5948 16.3617 -140.7437 178.4644 21.359 -103.6423 21.5898 143.5855 90.7936 -143.9743 -21.9786 100.2287 -141.8388 -21.4118 -96.1774 21.7551 142.1822 -169.3417 67.8935 -53.9844 -11.3346 -134.0994 104.0227 56.6822 176.7042 -65.442 -56.1782 84.2189 -177.8639 -37.4669 65.8023 -153.8006 176.9913 57.8799 -64.0404 -53.3414 -172.4528 65.6269 53.4444 -65.667 172.4127 0.0499 -119.0615 119.0182 60.1064 -80.4482 -65.5065 153.9389 178.0964 37.5418 -0.0499 -64.309 179.1722 153.764 37.2452 -0.0527 116.1551 -116.286 115.7294 -128.0628 -0.5039 -115.9208 0.287 127.8459 64.4399 -179.053 -153.7336 -37.2264 0.0498 -118.4942 118.534 53.5694 -64.9746 172.0536 -53.4954 -172.0394 64.9888 -18.0234 -143.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0167625270 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9499,-.1385,.3744;1.4395,1.0698,.6215;1.5195,-1.2538,-.0583;1.168,1.7144,1.4601;3.0173,-1.0857,.1231;1.0854,-1.963,-.7663;3.5925,-1.8771,-.3758;3.2963,-1.059,1.1925;-1.4153,-.1722,.1212;-2.2578,-.6928,1.2514;-1.7843,1.2799,-.2408;-1.9043,-1.1421,-.918;-2.9875,-.5666,-.0539;-2.0256,-1.7093,1.5876;-2.5196,-.0046,2.0615;-3.273,.9095,-.4059;-1.2696,1.6246,-1.1481;-1.5521,1.9836,.5707;-1.6498,-2.1939,-.7442;-1.8605,-.8402,-1.9694;-3.9607,1.3902,.3028;-3.6803,1.0347,-1.418;2.7404,1.3129,-.1418;2.6187,1.9133,-1.0584;3.39,1.8855,.5488;3.3877,.1224,-.5351; 0.000000 1.326929 0.000000 1.324939 2.422296 0.000000 2.158626 1.092010 3.352498 0.000000 2.287803 2.717253 1.518046 3.612134 0.000000 2.156009 3.353996 1.092131 4.299677 2.300618 0.000000 3.250962 3.783406 2.187861 4.706134 1.098290 2.538779 0.000000 2.649901 2.881885 2.181579 3.506129 1.105515 3.089026 1.793465 0.000000 2.379006 3.153245 3.132943 3.467779 4.525732 3.201346 5.313411 4.912566 0.000000 3.371372 4.144139 4.037102 4.192217 5.408698 4.106347 6.186833 5.566488 1.502701 0.000000 3.141038 3.343721 4.167468 3.434784 5.364954 4.362084 6.236560 5.773791 1.541359 2.518447 0.000000 3.289968 4.294565 3.531855 4.822209 5.030780 3.104102 5.572187 5.613118 1.503235 2.243483 2.517692 0.000000 3.983743 4.767857 4.559137 4.976278 6.029790 4.364267 6.717021 6.425130 1.630332 1.500709 2.211825 1.500467 0.000000 3.576739 4.545733 3.934988 4.683729 5.288134 3.909456 5.953690 5.376035 2.210240 1.095506 3.512323 2.571850 2.219317 0.000000 3.860276 4.347655 4.729497 4.112757 5.965125 4.982795 6.841382 5.974221 2.238747 1.094739 2.736969 3.248062 2.238186 1.837056 0.000000 4.420391 4.825817 5.269574 4.883823 6.620212 5.232298 7.409518 7.041635 2.213304 2.518826 1.542926 2.518819 1.544067 3.519615 2.736935 0.000000 3.217568 3.283048 4.153555 3.571045 5.228598 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0.000000 2.361956 1.527775 2.843499 2.280312 2.428943 3.722992 3.310126 2.777707 4.421020 5.562973 4.526369 5.310449 6.029135 5.902284 5.853208 6.033076 4.146599 4.403286 5.650645 5.398418 6.716766 6.552662 0.000000 3.007871 2.219044 3.498379 2.913284 3.247829 4.178715 3.972581 3.789580 4.692194 5.992534 4.523468 5.460158 6.212303 6.457112 6.310189 6.012709 3.900730 4.478975 5.931786 5.336306 6.739754 6.370816 1.102511 0.000000 3.175163 2.115487 3.704526 2.407708 3.024694 4.674719 3.879990 3.015759 5.244908 6.248194 5.269655 6.272620 6.859356 6.582363 6.386440 6.801914 4.966422 4.943875 6.611179 6.429443 7.372086 7.388492 1.107666 1.782963 0.000000 2.615003 2.455763 2.368924 3.382635 1.424733 3.115057 2.016297 2.094928 4.856517 5.977136 5.308378 5.454028 6.430210 6.095885 6.454032 6.708400 4.932197 5.393865 5.547800 5.524822 7.504089 7.181279 1.410991 2.018085 2.069675 0.000000 C11H14O 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9497,-.1381,.3741;1.4397,1.07,.6215;1.519,-1.2536,-.0586;1.1683,1.7145,1.4601;3.0167,-1.0859,.123;1.0847,-1.9626,-.7668;3.5918,-1.8775,-.3759;3.2956,-1.0596,1.1924;-1.4152,-.172,.1213;-2.2577,-.6927,1.2515;-1.7844,1.28,-.2408;-1.9039,-1.142,-.9179;-2.9873,-.5667,-.0538;-2.0252,-1.7091,1.5877;-2.5196,-.0045,2.0615;-3.273,.9093,-.4059;-1.2698,1.6248,-1.1481;-1.5524,1.9838,.5706;-1.6492,-2.1938,-.744;-1.8601,-.8402,-1.9692;-3.9609,1.3898,.3026;-3.6804,1.0343,-1.4181;2.7407,1.3127,-.1417;2.6192,1.9132,-1.0583;3.3904,1.8852,.549;3.3878,.1221,-.5349; 2.2567361 0.5013477 0.4577191 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= 249 249 249 249 249 MxSgAt= 26 MxSgA2= 26. 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= 249 249 249 249 249 MxSgAt= 26 MxSgA2= 26. 1 0.0000 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7833 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624607. 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= 28441 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.11D-14 1.23D-09 XBig12= 2.12D+02 7.76D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.11D-14 1.23D-09 XBig12= 3.83D+01 8.89D-01. 78 vectors produced by pass 2 Test12= 2.11D-14 1.23D-09 XBig12= 9.79D-01 1.02D-01. 78 vectors produced by pass 3 Test12= 2.11D-14 1.23D-09 XBig12= 1.16D-02 1.17D-02. 78 vectors produced by pass 4 Test12= 2.11D-14 1.23D-09 XBig12= 9.27D-05 7.76D-04. 78 vectors produced by pass 5 Test12= 2.11D-14 1.23D-09 XBig12= 5.40D-07 6.05D-05. 69 vectors produced by pass 6 Test12= 2.11D-14 1.23D-09 XBig12= 2.46D-09 3.62D-06. 21 vectors produced by pass 7 Test12= 2.11D-14 1.23D-09 XBig12= 1.12D-11 2.23D-07. 5 vectors produced by pass 8 Test12= 2.11D-14 1.23D-09 XBig12= 6.13D-14 4.71D-08. 2 vectors produced by pass 9 Test12= 2.11D-14 1.23D-09 XBig12= 4.60D-16 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 9.74D-15 Solved reduced A of dimension 565 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.655 6.889 120.736 2.020 6.700 93.601 181.470 12.250 144.359 0.327 12.033 112.469 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 C C C H C H H H C C C C C H H C H H H H H H C H H O 13 13 13 1 13 1 1 1 13 13 13 13 13 1 1 13 1 1 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 -0.00013 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00013 -0.00004 -0.00003 -0.00004 -0.00008 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00005 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00004 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0.000000 0.000000 -0.000000 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 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.9198 0.1559 -0.3601 0.3908 -0.4482 0.804 0.0361 0.8802 0.4732 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 1 C 13 0.342 0.9389 -0.0395 -0.5331 0.2285 0.8146 0.7738 -0.2575 0.5787 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 2 C 13 -0.3716 0.8778 0.3024 0.8637 0.2075 0.4592 -0.3404 -0.4318 0.8353 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 3 C 13 0.5519 0.81 -0.1982 0.7705 -0.4045 0.4926 -0.3188 0.4246 0.8474 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 4 H 1 0.9694 0.092 0.2274 0.0382 0.8592 -0.5102 -0.2423 0.5033 0.8294 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 5 C 13 0.801 -0.5957 -0.0591 -0.3533 -0.5501 0.7567 0.4833 0.5853 0.6511 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 6 H 1 0.3032 0.374 0.8765 0.2471 0.8575 -0.4514 0.9203 -0.3534 -0.1676 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 7 H 1 0.6805 -0.4243 -0.5974 0.1971 0.8912 -0.4084 0.7057 0.1602 0.6902 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 8 H 1 0.1801 0.9667 -0.1819 -0.1552 0.2105 0.9652 0.9713 -0.1456 0.188 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 9 C 13 0.9381 0.3458 -0.0185 -0.1455 0.442 0.8851 -0.3143 0.8277 -0.465 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 10 C 13 0.9725 0.2035 0.1135 -0.1666 0.9479 -0.2716 -0.1629 0.2453 0.9557 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 11 C 13 0.9034 0.3907 0.1765 -0.1914 -7.0E-4 0.9815 -0.3836 0.9205 -0.0741 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 12 C 13 0.876 0.4794 0.0525 -0.4551 0.8578 -0.2388 -0.1595 0.1853 0.9696 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 13 C 13 -0.5712 0.7201 -0.394 0.391 0.6607 0.6407 0.7217 0.2119 -0.659 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 14 H 1 0.0598 0.6453 0.7616 0.9517 -0.2669 0.1515 0.301 0.7158 -0.6301 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 15 H 1 0.2439 0.9546 -0.1709 -0.1408 0.2092 0.9677 0.9595 -0.212 0.1854 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 16 C 13 0.7351 -4.0E-4 -0.678 0.5499 0.5853 0.5959 -0.3966 0.8108 -0.4304 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 17 H 1 0.4982 0.2615 0.8267 0.7215 0.4036 -0.5626 -0.4808 0.8768 0.0124 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 18 H 1 -0.6155 0.7808 -0.1075 -0.4126 -0.2029 0.888 0.6715 0.5909 0.4471 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 19 H 1 -0.3561 -0.3033 0.8838 0.8974 -0.3748 0.2329 0.2606 0.8761 0.4057 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 20 H 1 -0.0702 0.9973 0.021 0.7119 0.0354 0.7014 -0.6987 -0.0642 0.7125 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 21 H 1 0.0059 0.8995 -0.4368 0.8889 -0.2048 -0.4097 0.458 0.3859 0.8008 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 22 H 1 -0.6918 -0.1728 0.7011 0.0644 0.9523 0.2983 0.7193 -0.2515 0.6476 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 23 C 13 0.7629 0.298 0.5737 0.6275 -0.5546 -0.5465 0.1553 0.777 -0.6101 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 24 H 1 0.976 -1.0E-4 0.2178 -0.1767 -0.5849 0.7916 -0.1274 0.8111 0.5709 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 25 H 1 -4.88838106e-01 2.49470741e-01 1.79902454e-01 1.79654775e+02 6.88909548e+00 1.20735675e+02 2.01993886e+00 6.70028886e+00 9.36006723e+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 26 6 6 6 1 6 1 1 1 6 6 6 6 6 1 1 6 1 1 1 1 1 1 6 1 1 8 0.000012377 0.000006236 -0.000006393 0.000003971 0.000000038 0.000001938 -0.000013771 0.000002298 0.000000205 0.000001601 -0.000000076 -0.000000645 -0.000002508 -0.000000708 0.000004342 -0.000000953 -0.000000443 0.000000629 -0.000001101 -0.000001707 0.000000794 -0.000000079 -0.000000838 0.000000783 -0.000012709 -0.000007808 -0.000000344 0.000000396 0.000002717 0.000006928 0.000002372 0.000001369 0.000002118 0.000001995 -0.000002946 0.000004407 0.000005753 -0.000000187 -0.000011252 -0.000001082 0.000000994 0.000000742 0.000000727 0.000001514 0.000000931 0.000001516 0.000000560 0.000000501 -0.000000239 0.000000184 -0.000000962 0.000000682 0.000000418 -0.000001851 -0.000001726 -0.000000159 -0.000001063 -0.000000608 -0.000000406 0.000000950 0.000000376 0.000001528 -0.000001083 0.000000211 -0.000000170 -0.000000615 -0.000000425 0.000000208 -0.000000394 -0.000000046 -0.000001357 -0.000000827 0.000001004 -0.000000573 -0.000001282 0.000002266 -0.000000687 0.000001442 0.000013771 0.000003586 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -501.812084851629 -501.898976821534 -0.086891969905 -502.009443802058 -0.110466980524 -502.029203742117 -0.019759940059 -502.033189570902 -0.003985828786 -502.036271352096 -0.003081781194 -502.037450188697 -0.001178836601 -502.038264535100 -0.000814346403 -502.039196222155 -0.000931687056 -502.039886493819 -0.000690271664 -502.040331138377 -0.000444644558 -502.040442121157 -0.000110982780 -502.040516598552 -0.000074477395 -502.040545750245 -0.000029151693 -502.040552374071 -0.000006623826 -502.040553199574 -0.000000825502 -502.040553318471 -0.000000118898 -502.040553345567 -0.000000027096 -502.040553356076 -0.000000010509 -502.040553362642 -0.000000006567 -502.040553364286 -0.000000001643 -502.040553364551 -0.000000000265 -502.040553364573 -0.000000000022 -502.040553364570 0.000000000003 -502.040553365 24 0.0000 4.965598319370e+02 -2.518597294792e+03 8.425667994841e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221093998 LenY= 3221031057 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= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7833 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624607. 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= 28441 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.11D-14 1.23D-09 XBig12= 2.12D+02 7.76D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.11D-14 1.23D-09 XBig12= 3.83D+01 8.90D-01. 78 vectors produced by pass 2 Test12= 2.11D-14 1.23D-09 XBig12= 9.79D-01 1.02D-01. 78 vectors produced by pass 3 Test12= 2.11D-14 1.23D-09 XBig12= 1.16D-02 1.17D-02. 78 vectors produced by pass 4 Test12= 2.11D-14 1.23D-09 XBig12= 9.27D-05 7.78D-04. 78 vectors produced by pass 5 Test12= 2.11D-14 1.23D-09 XBig12= 5.40D-07 6.06D-05. 69 vectors produced by pass 6 Test12= 2.11D-14 1.23D-09 XBig12= 2.46D-09 3.63D-06. 22 vectors produced by pass 7 Test12= 2.11D-14 1.23D-09 XBig12= 1.18D-11 5.18D-07. 3 vectors produced by pass 8 Test12= 2.11D-14 1.23D-09 XBig12= 2.57D-13 2.06D-07. 3 vectors produced by pass 9 Test12= 2.11D-14 1.23D-09 XBig12= 7.81D-15 1.64D-08. 1 vectors produced by pass 10 Test12= 2.11D-14 1.23D-09 XBig12= 7.29D-17 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 566 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.34 Bohr**3. 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0.664802e+01 0.822692 1.894319 3 0.364309e+01 0.561470 1.292832 4 0.276663e+01 0.441951 1.017631 5 0.195650e+01 0.291480 0.671157 6 0.176137e+01 0.245851 0.566092 7 0.137064e+01 0.136922 0.315275 8 0.125272e+01 0.097852 0.225313 9 0.115957e+01 0.064298 0.148051 10 0.114393e+01 0.058400 0.134470 11 0.110449e+01 0.043161 0.099381 12 0.108912e+01 0.037077 0.085372 13 0.106164e+01 0.025976 0.059812 14 0.106050e+01 0.025510 0.058739 0.100000e+01 0.000000 0.000000 0.811234e+08 7.909146 18.211482 0.120603e+07 6.081359 14.002846 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2445 0.6339 0.4573 1.4696 -79.1572 -67.9468 -70.3116 -2.9710 2.6361 1.7955 -6.6853 4.5251 2.1603 -2.9710 2.6361 1.7955 10.1698 -0.1781 -3.6555 16.2345 10.7997 12.9892 -3.3387 2.9486 -1.7643 1.8998 -2768.0008 -537.5885 -260.1490 -75.9301 35.1985 4.1484 8.3087 -5.6373 1.4522 -494.5788 -465.3337 -128.7430 5.8117 -11.0604 -0.2224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -502.0405534 0. 0. 0. 4.422E-9 6.219E-7 0.2211367 0.2321686 -501.8083848 -501.8074406 -501.8583603 C01 [X(C11H14O1)] -0.4896138 0.249393 0.1799161 0.5728888 0.019071 0.1054828 0.007596 0.4891045 0.0929012 0.2157988 -0.2097486 -0.1739674 -0.0694746 0.0320543 -0.1196356 -0.1678971 -0.4295977 0.0730425 -0.1558287 0.2912414 -0.012525 -0.1836354 0.1788253 0.109939 0.4653408 -0.3761988 0.0714658 -0.154712 0.3750574 -0.0530607 0.0411242 -0.0332629 0.0443535 0.0041669 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-0.000000724 0.000000320 -0.000000807 -0.000000388 0.000000566 -0.000001227 -0.000000658 0.000000453 -0.000000672 -0.000000588 0.000000022 -0.000001197 0.000000281 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9497,-.1381,.3741;1.4397,1.07,.6215;1.519,-1.2535,-.0586;1.1683,1.7146,1.4601;3.0168,-1.0858,.123;1.0848,-1.9625,-.7668;3.5919,-1.8774,-.3759;3.2956,-1.0595,1.1924;-1.4152,-.172,.1213;-2.2576,-.6928,1.2515;-1.7845,1.28,-.2408;-1.9039,-1.1421,-.9179;-2.9873,-.5668,-.0538;-2.0252,-1.7092,1.5877;-2.5196,-.0045,2.0615;-3.2731,.9092,-.4059;-1.2698,1.6248,-1.1481;-1.5525,1.9838,.5706;-1.6491,-2.1938,-.744;-1.8601,-.8402,-1.9692;-3.9609,1.3898,.3026;-3.6804,1.0342,-1.4181;2.7407,1.3128,-.1417;2.6192,1.9133,-1.0583;3.3904,1.8853,.549;3.3878,.1222,-.5349; Gaussian 16 GINC-N7004 ZW519 I-TS-cyclohexadiene-O-2-fo-2_0_tight_redo ES64L-G16RevC.02 72 C1[X(C11H14O)] 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9497,-.1381,.3741;1.4397,1.07,.6215;1.519,-1.2535,-.0586;1.1683,1.7146,1.4601;3.0168,-1.0858,.123;1.0848,-1.9625,-.7668;3.5919,-1.8774,-.3759;3.2956,-1.0595,1.1924;-1.4152,-.172,.1213;-2.2576,-.6928,1.2515;-1.7845,1.28,-.2408;-1.9039,-1.1421,-.9179;-2.9873,-.5668,-.0538;-2.0252,-1.7092,1.5877;-2.5196,-.0045,2.0615;-3.2731,.9092,-.4059;-1.2698,1.6248,-1.1481;-1.5525,1.9838,.5706;-1.6491,-2.1938,-.744;-1.8601,-.8402,-1.9692;-3.9609,1.3898,.3026;-3.6804,1.0342,-1.4181;2.7407,1.3128,-.1417;2.6192,1.9133,-1.0583;3.3904,1.8853,.549;3.3878,.1222,-.5349; I-TS-cyclohexadiene-O-2-fo-2_0_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 12 12 12 1 12 1 1 1 12 12 12 12 12 1 1 12 1 1 1 1 1 1 12 1 1 16 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 1 0 1 1 1 0 0 0 0 0 1 1 0 1 1 1 1 1 1 0 1 1 0 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 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/9545141.1.houk_pod_xgold.q/Gau-6194.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 1 1 1 2 2 3 3 5 5 5 9 9 9 9 10 10 10 11 11 11 12 12 12 13 16 16 23 23 23 2 3 9 4 23 5 6 7 8 26 10 11 12 13 13 14 15 16 17 18 13 19 20 16 21 22 24 25 26 1.3269 1.3249 2.3786 1.092 1.5278 1.518 1.0921 1.0983 1.1055 1.4247 1.5027 1.5414 1.5032 1.6303 1.5007 1.0955 1.0947 1.5429 1.0986 1.0989 1.5005 1.096 1.0947 1.5441 1.0982 1.0982 1.1025 1.1077 1.411 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 1 5 3 3 3 7 7 8 1 1 1 10 10 11 11 9 9 13 13 14 9 9 9 16 16 17 9 9 13 13 19 9 10 10 12 11 11 11 13 13 21 2 2 2 24 24 25 5 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 9 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 23 23 23 23 23 23 26 3 9 9 4 23 23 5 6 6 7 8 26 8 26 26 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 19 20 20 16 12 16 16 13 21 22 21 22 22 24 25 26 25 26 26 23 131.9672 113.5719 112.3637 126.0734 111.4695 120.0972 106.9703 125.9787 122.7893 112.4985 111.5456 107.1775 108.9374 105.3673 111.1518 118.8433 104.461 113.9455 111.6442 96.5501 111.565 88.385 115.6821 118.2135 116.6158 118.3237 114.0157 91.7148 112.1776 112.2893 116.0412 115.8863 108.0512 115.7198 118.2314 116.3821 118.4379 114.0592 88.3681 96.7546 111.6284 111.643 91.532 115.4729 115.4107 112.7715 112.8083 108.2116 114.0805 105.6721 113.3065 107.5505 106.166 109.9346 117.8623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A56 A57 1 1 9 9 13 13 11 11 -1 -2 192.8461 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.9414 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 3 3 9 9 2 2 9 9 2 2 2 3 3 3 1 1 1 4 4 4 1 1 1 6 6 6 3 7 8 1 1 11 11 12 12 1 1 1 10 10 10 12 12 12 13 13 13 1 1 10 10 11 11 11 14 14 15 15 9 9 9 17 17 17 18 18 18 19 19 20 20 9 9 9 10 10 10 12 12 12 2 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 23 23 23 2 2 2 2 3 3 3 3 9 9 9 9 9 9 23 23 23 23 23 23 5 5 5 5 5 5 26 26 26 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 16 16 16 16 16 16 16 16 16 13 13 13 13 16 16 16 16 16 16 16 16 16 26 26 26 4 23 4 23 5 6 5 6 10 11 12 10 11 12 24 25 26 24 25 26 7 8 26 7 8 26 23 23 23 14 15 14 15 14 15 16 17 18 16 17 18 16 17 18 16 17 18 19 20 19 20 19 20 16 12 16 12 16 13 21 22 13 21 22 13 21 22 10 16 10 16 11 21 22 11 21 22 11 21 22 5 5 5 -140.0607 22.3417 58.0028 -139.5948 16.3617 -140.7437 178.4644 21.359 -103.6423 21.5898 143.5855 90.7936 -143.9743 -21.9786 100.2287 -141.8388 -21.4118 -96.1774 21.7551 142.1822 -169.3417 67.8935 -53.9844 -11.3346 -134.0994 104.0227 56.6822 176.7042 -65.442 -56.1782 84.2189 -177.8639 -37.4669 65.8023 -153.8006 176.9913 57.8799 -64.0404 -53.3414 -172.4528 65.6269 53.4444 -65.667 172.4127 0.0499 -119.0615 119.0182 60.1064 -80.4482 -65.5065 153.9389 178.0964 37.5418 -0.0499 -64.309 179.1722 153.764 37.2452 -0.0527 116.1551 -116.286 115.7294 -128.0628 -0.5039 -115.9208 0.287 127.8459 64.4399 -179.053 -153.7336 -37.2264 0.0498 -118.4942 118.534 53.5694 -64.9746 172.0536 -53.4954 -172.0394 64.9888 -18.0234 -143.9992 99.9539 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00577 0.00094 0.00208 0.00242 0.00354 0.00435 0.00784 0.00895 0.01136 0.01772 0.01809 0.02089 0.02571 0.02656 0.02887 0.02893 0.03371 0.03427 0.03725 0.03942 0.04002 0.04322 0.04639 0.04728 0.04985 0.05184 0.05586 0.05728 0.05872 0.06420 0.06452 0.06882 0.07325 0.07598 0.08825 0.09361 0.09812 0.10186 0.10388 0.10606 0.11397 0.12500 0.14255 0.14867 0.16822 0.20251 0.21723 0.22518 0.24530 0.25093 0.27140 0.27891 0.28542 0.30157 0.31079 0.31814 0.32950 0.33965 0.34411 0.34601 0.34741 0.34825 0.35246 0.35252 0.35403 0.35416 0.35846 0.35971 0.36496 0.36519 0.59865 0.61414 R3 D3 D4 A17 D48 1 0.91521 0.13884 0.11934 -0.10685 0.09917 R14 D7 D11 A3 D30 Angle between quadratic step and forces= 61.45 degrees. 1 2 0.00001984 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 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 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 2.50755 2.50377 4.49492 2.06360 2.88708 2.86868 2.06383 2.07547 2.08912 2.69236 2.83970 2.91275 2.84071 3.08089 2.83595 2.07021 2.06876 2.91571 2.07609 2.07667 2.83544 2.07118 2.06867 2.91786 2.07539 2.07538 2.08344 2.09318 2.66639 2.30326 1.98220 1.96112 2.20040 1.94551 2.09609 1.86698 2.19874 2.14308 1.96347 1.94684 1.87060 1.90132 1.83901 1.93996 2.07421 1.82319 1.98872 1.94856 1.68512 1.94718 1.54261 2.01903 2.06321 2.03533 2.06514 1.98995 1.60073 1.95787 1.95982 2.02530 2.02260 1.88585 2.01969 2.06353 2.03125 2.06713 1.99071 1.54231 1.68869 1.94828 1.94854 1.59753 2.01538 2.01430 1.96823 1.96888 1.88865 1.99108 1.84433 1.97757 1.87711 1.85295 1.91872 2.05708 3.36580 3.08821 -2.44452 0.38994 1.01234 -2.43639 0.28557 -2.45644 3.11479 0.37278 -1.80890 0.37681 2.50604 1.58465 -2.51283 -0.38360 1.74932 -2.47555 -0.37371 -1.67861 0.37970 2.48155 -2.95557 1.18496 -0.94221 -0.19783 -2.34048 1.81554 0.98929 3.08407 -1.14218 -0.98049 1.46990 -3.10431 -0.65392 1.14847 -2.68433 3.08908 1.01020 -1.11772 -0.93098 -3.00987 1.14541 0.93278 -1.14610 3.00917 0.00087 -2.07801 2.07726 1.04905 -1.40409 -1.14330 2.68674 3.10837 0.65523 -0.00087 -1.12240 3.12714 2.68369 0.65005 -0.00092 2.02729 -2.02957 2.01986 -2.23512 -0.00880 -2.02320 0.00501 2.23133 1.12469 -3.12506 -2.68316 -0.64972 0.00087 -2.06811 2.06881 0.93496 -1.13402 3.00290 -0.93367 -3.00265 1.13427 -0.31457 -2.51326 1.74453 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 2.50755 2.50377 4.49492 2.06360 2.88708 2.86868 2.06383 2.07547 2.08912 2.69236 2.83970 2.91275 2.84071 3.08089 2.83595 2.07021 2.06876 2.91571 2.07609 2.07667 2.83544 2.07118 2.06867 2.91786 2.07539 2.07538 2.08344 2.09318 2.66639 2.30326 1.98220 1.96112 2.20040 1.94551 2.09609 1.86698 2.19874 2.14308 1.96347 1.94684 1.87060 1.90132 1.83901 1.93996 2.07421 1.82319 1.98873 1.94856 1.68512 1.94718 1.54261 2.01903 2.06321 2.03533 2.06514 1.98995 1.60073 1.95787 1.95982 2.02530 2.02260 1.88585 2.01969 2.06353 2.03125 2.06713 1.99071 1.54231 1.68869 1.94828 1.94854 1.59753 2.01538 2.01430 1.96823 1.96888 1.88865 1.99108 1.84433 1.97757 1.87711 1.85295 1.91872 2.05708 3.36580 3.08821 -2.44452 0.38994 1.01234 -2.43639 0.28556 -2.45644 3.11479 0.37278 -1.80887 0.37684 2.50607 1.58468 -2.51279 -0.38357 1.74932 -2.47555 -0.37371 -1.67861 0.37970 2.48155 -2.95557 1.18497 -0.94221 -0.19783 -2.34048 1.81554 0.98929 3.08407 -1.14218 -0.98050 1.46989 -3.10431 -0.65392 1.14847 -2.68433 3.08908 1.01019 -1.11772 -0.93098 -3.00987 1.14541 0.93278 -1.14611 3.00917 0.00087 -2.07801 2.07726 1.04906 -1.40408 -1.14330 2.68674 3.10837 0.65523 -0.00087 -1.12240 3.12714 2.68369 0.65005 -0.00092 2.02729 -2.02957 2.01986 -2.23512 -0.00879 -2.02320 0.00501 2.23133 1.12469 -3.12506 -2.68316 -0.64972 0.00087 -2.06811 2.06881 0.93496 -1.13402 3.00290 -0.93367 -3.00265 1.13427 -0.31457 -2.51326 1.74452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000076 0.000020 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.165071e-12 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 3 3 5 5 5 9 9 9 9 10 10 10 11 11 11 12 12 12 13 16 16 23 23 23 2 3 9 4 23 5 6 7 8 26 10 11 12 13 13 14 15 16 17 18 13 19 20 16 21 22 24 25 26 1.3269 1.3249 2.3786 1.092 1.5278 1.518 1.0921 1.0983 1.1055 1.4247 1.5027 1.5414 1.5032 1.6303 1.5007 1.0955 1.0947 1.5429 1.0986 1.0989 1.5005 1.096 1.0947 1.5441 1.0982 1.0982 1.1025 1.1077 1.411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 5 3 3 3 7 7 8 1 1 1 10 10 11 11 9 9 13 13 14 9 9 9 16 16 17 9 9 13 13 19 9 10 10 12 11 11 11 13 13 21 2 2 2 24 24 25 5 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 9 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 23 23 23 23 23 23 26 3 9 9 4 23 23 5 6 6 7 8 26 8 26 26 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 19 20 20 16 12 16 16 13 21 22 21 22 22 24 25 26 25 26 26 23 131.9672 113.5719 112.3637 126.0734 111.4695 120.0972 106.9703 125.9787 122.7893 112.4985 111.5456 107.1775 108.9374 105.3673 111.1518 118.8433 104.461 113.9455 111.6442 96.5501 111.565 88.385 115.6821 118.2135 116.6158 118.3237 114.0157 91.7148 112.1776 112.2893 116.0412 115.8863 108.0512 115.7198 118.2314 116.3821 118.4379 114.0592 88.3681 96.7546 111.6284 111.643 91.532 115.4729 115.4107 112.7715 112.8083 108.2116 114.0805 105.6721 113.3065 107.5505 106.166 109.9346 117.8623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 1 9 13 11 -1 192.8461 -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 3 3 9 9 2 2 9 9 2 2 2 3 3 3 1 1 1 4 4 4 1 1 1 6 6 6 3 7 8 1 1 11 11 12 12 1 1 1 10 10 10 12 12 12 13 13 13 1 1 10 10 11 11 11 14 14 15 15 9 9 9 17 17 17 18 18 18 19 19 20 20 9 9 9 10 10 10 12 12 12 2 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 23 23 2 2 2 2 3 3 3 3 9 9 9 9 9 9 23 23 23 23 23 23 5 5 5 5 5 5 26 26 26 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 16 16 16 16 16 16 16 16 16 13 13 13 13 16 16 16 16 16 16 16 16 16 26 26 4 23 4 23 5 6 5 6 10 11 12 10 11 12 24 25 26 24 25 26 7 8 26 7 8 26 23 23 23 14 15 14 15 14 15 16 17 18 16 17 18 16 17 18 16 17 18 19 20 19 20 19 20 16 12 16 12 16 13 21 22 13 21 22 13 21 22 10 16 10 16 11 21 22 11 21 22 11 21 22 5 5 -140.0607 22.3417 58.0028 -139.5948 16.3617 -140.7437 178.4644 21.359 -103.6423 21.5898 143.5855 90.7936 -143.9743 -21.9786 100.2287 -141.8388 -21.4118 -96.1774 21.7551 142.1822 -169.3417 67.8935 -53.9844 -11.3346 -134.0994 104.0227 56.6822 176.7042 -65.442 -56.1782 84.2189 -177.8639 -37.4669 65.8023 -153.8006 176.9913 57.8799 -64.0404 -53.3414 -172.4528 65.6269 53.4444 -65.667 172.4127 0.0499 -119.0615 119.0182 60.1064 -80.4482 -65.5065 153.9389 178.0964 37.5418 -0.0499 -64.309 179.1722 153.764 37.2452 -0.0527 116.1551 -116.286 115.7294 -128.0628 -0.5039 -115.9208 0.287 127.8459 64.4399 -179.053 -153.7336 -37.2264 0.0498 -118.4942 118.534 53.5694 -64.9746 172.0536 -53.4954 -172.0394 64.9888 -18.0234 -143.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 250 A 238 A 238 398 250 44 44 677.4468737314 26 26 26 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 -0.0167637254 0.000000 1.326937 0.000000 1.324937 2.422299 0.000000 2.158629 1.092009 3.352488 0.000000 2.287796 2.717243 1.518040 3.612099 0.000000 2.156013 3.354022 1.092130 4.299685 2.300624 0.000000 3.250948 3.783393 2.187846 4.706100 1.098291 2.538767 0.000000 2.649913 2.881911 2.181567 3.506120 1.105516 3.088992 1.793460 0.000000 2.378611 3.153242 3.132324 3.467832 4.525195 3.200722 5.312826 4.911900 0.000000 3.371136 4.144178 4.036557 4.192319 5.408092 4.105808 6.186146 5.565683 1.502704 0.000000 3.140811 3.344034 4.167072 3.435214 5.364811 4.361536 6.236346 5.773618 1.541361 2.518441 0.000000 3.289373 4.294406 3.530825 4.822158 5.029839 3.102918 5.571118 5.612046 1.503239 2.243481 2.517697 0.000000 3.983321 4.767903 4.558321 4.976463 6.029059 4.363301 6.716152 6.424265 1.630337 1.500720 2.211820 1.500452 0.000000 3.576478 4.545609 3.934381 4.683630 5.287293 3.908961 5.952765 5.374905 2.210232 1.095507 3.512314 2.571835 2.219320 0.000000 3.860219 4.347857 4.729183 4.113035 5.964772 4.982450 6.840953 5.973708 2.238753 1.094739 2.736968 3.248065 2.238207 1.837059 0.000000 4.420071 4.826081 5.268942 4.884267 6.619814 5.231442 7.408991 7.041186 2.213313 2.518824 1.542928 2.518822 1.544064 3.519611 2.736943 0.000000 3.217299 3.283341 4.153174 3.571431 5.228551 4.307927 6.041292 5.790217 2.204810 3.479221 1.098621 2.847878 2.991676 4.378421 3.810283 2.252986 0.000000 3.286644 3.128970 4.506669 2.875086 5.522777 4.931266 6.501465 5.757823 2.206426 2.850422 1.098924 3.479950 2.992329 3.859535 2.666737 2.251395 1.778428 0.000000 3.497133 4.696535 3.375050 5.298219 4.873402 2.743803 5.263421 5.430211 2.211558 2.570061 3.512598 1.096021 2.216782 2.411023 3.663520 3.518512 3.858581 4.380607 0.000000 3.725472 4.609675 3.903786 5.240085 5.312407 3.373107 5.773924 6.051930 2.239399 3.248513 2.736468 1.094692 2.239213 3.665263 4.168959 2.738766 2.664377 3.810578 1.837902 0.000000 5.143311 5.419409 6.094815 5.268172 7.406007 6.151479 8.257065 7.710258 2.992113 2.852787 2.245960 3.482986 2.214270 3.873208 2.667397 1.098246 3.066277 2.495048 4.391064 3.814130 0.000000 5.101403 5.511460 5.840870 5.679499 7.191792 5.666739 7.902500 7.737173 2.992701 3.483362 2.245218 2.853526 2.214721 4.393312 3.812413 1.098243 2.496522 3.063463 3.873069 2.670350 1.779379 0.000000 2.361956 1.527775 2.843499 2.280312 2.428943 3.722992 3.310126 2.777707 4.421020 5.562973 4.526369 5.310449 6.029135 5.902284 5.853208 6.033076 4.146599 4.403286 5.650645 5.398418 6.716766 6.552662 0.000000 3.007871 2.219044 3.498379 2.913284 3.247829 4.178715 3.972581 3.789580 4.692194 5.992534 4.523468 5.460158 6.212303 6.457112 6.310189 6.012709 3.900730 4.478975 5.931786 5.336306 6.739754 6.370816 1.102511 0.000000 3.175163 2.115487 3.704526 2.407708 3.024694 4.674719 3.879990 3.015759 5.244908 6.248194 5.269655 6.272620 6.859356 6.582363 6.386440 6.801914 4.966422 4.943875 6.611179 6.429443 7.372086 7.388492 1.107666 1.782963 0.000000 2.615003 2.455763 2.368924 3.382635 1.424733 3.115057 2.016297 2.094928 4.856517 5.977136 5.308378 5.454028 6.430210 6.095885 6.454032 6.708400 4.932197 5.393865 5.547800 5.524822 7.504089 7.181279 1.410991 2.018085 2.069675 0.000000 C11H14O 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9497,-.1381,.3741;1.4397,1.07,.6215;1.519,-1.2536,-.0586;1.1683,1.7145,1.4601;3.0167,-1.0859,.123;1.0847,-1.9626,-.7668;3.5918,-1.8775,-.3759;3.2956,-1.0596,1.1924;-1.4152,-.172,.1213;-2.2577,-.6927,1.2515;-1.7844,1.28,-.2408;-1.9039,-1.142,-.9179;-2.9873,-.5667,-.0538;-2.0252,-1.7091,1.5877;-2.5196,-.0045,2.0615;-3.273,.9093,-.4059;-1.2698,1.6248,-1.1481;-1.5524,1.9838,.5706;-1.6492,-2.1938,-.744;-1.8601,-.8402,-1.9692;-3.9609,1.3898,.3026;-3.6804,1.0343,-1.4181;2.7407,1.3127,-.1417;2.6192,1.9132,-1.0583;3.3904,1.8852,.549;3.3878,.1221,-.5349; 2.2567361 0.5013477 0.4577191 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= 249 249 249 249 249 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -502.040553364575 -502.040553365 1 0.0000 4.965598314446e+02 -2.518597294637e+03 8.425667998222e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221093998 LenY= 3221031057 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= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7833 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624607. 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= 28441 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.11D-14 1.23D-09 XBig12= 2.12D+02 7.76D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.11D-14 1.23D-09 XBig12= 3.83D+01 8.90D-01. 78 vectors produced by pass 2 Test12= 2.11D-14 1.23D-09 XBig12= 9.79D-01 1.02D-01. 78 vectors produced by pass 3 Test12= 2.11D-14 1.23D-09 XBig12= 1.16D-02 1.17D-02. 78 vectors produced by pass 4 Test12= 2.11D-14 1.23D-09 XBig12= 9.27D-05 7.78D-04. 78 vectors produced by pass 5 Test12= 2.11D-14 1.23D-09 XBig12= 5.40D-07 6.06D-05. 69 vectors produced by pass 6 Test12= 2.11D-14 1.23D-09 XBig12= 2.46D-09 3.62D-06. 21 vectors produced by pass 7 Test12= 2.11D-14 1.23D-09 XBig12= 1.14D-11 3.10D-07. 3 vectors produced by pass 8 Test12= 2.11D-14 1.23D-09 XBig12= 1.42D-13 1.59D-07. 3 vectors produced by pass 9 Test12= 2.11D-14 1.23D-09 XBig12= 9.42D-15 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-15 Solved reduced A of dimension 564 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.34 Bohr**3. 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