Gaussian 16 GINC-N6364 ZW519 E-TS-cyclohexatriene-fo_tight_redo ES64L-G16RevC.02 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 40 40 224 (5D, 7F) def2SVP 69 69 69 C1[X(C11H14)] C1[X(C11H14)] C1[X(C11H14)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 132.1177 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;17;20;5;8;9;10;11;12;16;18;19;21;22;23;24;25/rA:25nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0C0H0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5967,-.1819,-.2;1.3644,-1.2474,-.4099;.9031,1.1062,.0214;2.8566,-.9192,-.3984;1.0218,-2.2458,-.6999;2.1691,1.464,.2772;3.2029,.3398,.4147;3.4307,-1.7775,-.0152;3.1745,-.7845,-1.4515;2.5002,2.4909,.4762;3.2688,.075,1.4891;4.2071,.6931,.1316;-1.3423,-.5486,-.3055;-1.9267,.7324,-.9188;-1.6059,-.5704,1.2049;-1.2131,-1.4711,-.8734;-2.8624,-.6178,.4962;-1.2603,1.5831,-.6602;-2.0248,.6651,-2.01;-3.2716,.6728,-.1687;-1.28,.3614,1.6913;-1.2753,-1.4821,1.7069;-3.4433,-1.5413,.4395;-3.4704,1.5041,.5268;-4.1394,.5494,-.8289; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9672023.1.houk_pod_xgold.q/Gau-5769.inp" -scrdir="/work/9672023.1.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-cyclohexatriene-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 12 12 1 12 12 1 1 1 1 1 12 12 12 1 12 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 1 0 1 1 0 1 1 1 1 1 -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 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 15 17 17 20 20 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 18 19 20 17 21 22 20 23 24 25 1.33 1.3425 1.9762 1.5279 1.0947 1.3402 1.5382 1.1014 1.1082 1.5334 1.0971 1.1085 1.1015 1.5358 1.5333 1.091 1.7199 1.1112 1.0976 1.5412 1.4434 1.1004 1.092 1.5084 1.0925 1.102 1.0972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 4 1 2 2 2 7 7 8 3 3 7 4 4 4 6 6 11 1 1 1 1 14 14 14 15 16 13 13 13 18 18 19 13 13 17 17 21 13 13 15 15 20 14 14 14 17 17 24 1 1 1 2 2 2 3 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 17 17 17 17 17 20 20 20 20 20 20 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 15 16 17 15 16 17 16 17 18 19 20 19 20 20 21 22 21 22 22 20 23 20 23 23 17 24 25 24 25 25 131.5306 114.1615 114.255 112.9827 126.2864 120.2418 120.2119 113.5603 110.1376 107.398 109.6689 109.7707 106.0091 117.2771 124.718 117.8019 113.632 109.2798 109.3856 107.583 110.8801 105.7558 103.8785 96.8201 93.9237 148.188 109.8675 122.8508 83.3069 121.407 108.2592 108.5067 112.3302 96.0521 109.3861 116.0815 113.7968 111.8686 114.3733 120.1752 117.5021 114.4592 89.9916 118.6673 115.1171 121.0763 123.7889 90.6229 115.8131 113.6828 114.5895 112.5534 108.782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3 3 13 13 2 13 2 2 2 2 3 3 3 3 1 1 1 5 5 5 1 1 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 1 1 1 15 15 15 16 16 16 17 17 17 1 1 14 14 16 16 1 1 14 14 16 16 13 13 13 18 18 18 19 19 19 21 21 22 22 13 13 13 15 15 15 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 2 2 2 2 3 3 13 13 13 13 13 13 13 13 4 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 17 17 17 17 20 20 20 20 20 20 20 20 20 4 5 4 5 6 6 14 15 16 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 373 235 578.0658537319 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 2 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.02764 0.00037 0.00247 0.00258 0.00448 0.00926 0.01152 0.01274 0.01435 0.01676 0.01912 0.02040 0.02230 0.02335 0.02588 0.03049 0.03312 0.03558 0.03671 0.03939 0.03941 0.04225 0.04257 0.04443 0.04607 0.04919 0.04957 0.05089 0.05420 0.06328 0.07281 0.07464 0.07857 0.08448 0.09325 0.09863 0.10198 0.10724 0.11694 0.12944 0.14896 0.15508 0.18887 0.20318 0.20810 0.24081 0.24997 0.25209 0.26869 0.27679 0.30182 0.31409 0.32211 0.32260 0.32438 0.33831 0.33963 0.34073 0.34265 0.34874 0.35033 0.35041 0.35675 0.36334 0.36426 0.36482 0.52918 0.58262 0.60448 9.454242944e-16 0.00000000e+00 Linear search 1 2 0.00000702 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 D81 D82 D83 2.51332 2.53687 3.73448 2.88731 2.06859 2.53266 2.90678 2.08131 2.09429 2.89776 2.07329 2.09484 2.08151 2.90221 2.89755 2.06167 3.25024 2.09982 2.07420 2.91235 2.72756 2.07952 2.06367 2.85055 2.06450 2.08243 2.07345 2.29562 1.99249 1.99415 1.97193 2.20411 2.09861 2.09811 1.98200 1.92226 1.87445 1.91408 1.91586 1.85021 2.04686 2.17674 2.05603 1.98325 1.90729 1.90914 1.87768 1.93523 1.84579 1.81302 1.68985 1.63927 2.58638 1.91754 2.14415 1.45398 2.11896 1.88949 1.89381 1.96054 1.67643 1.90916 2.02597 1.98613 1.95246 1.99620 2.09746 2.05079 1.99770 1.57065 2.07113 2.00918 2.11318 2.16052 1.58167 2.02132 1.98414 1.99996 1.96442 1.89860 -0.00546 -3.00613 3.08638 0.08572 -0.19265 2.99873 -2.53266 1.78765 -0.34679 2.00834 0.56809 -1.39478 2.75396 -1.17409 0.43507 2.58943 -1.68650 -2.83796 -0.68360 1.32366 -0.08374 -3.13271 -0.66305 1.43410 -2.83596 -2.82188 -0.72473 1.28839 1.43524 -2.75080 -0.73767 0.49700 -1.61681 2.65578 -2.73064 1.43873 -0.57186 -0.47418 1.63869 -2.57053 1.31778 -2.85254 -0.77857 -2.29087 -0.17800 1.89597 2.11709 -2.05322 0.02074 0.97712 -1.33010 -0.89846 3.07751 2.70229 0.39508 1.82204 -2.20397 -0.02108 2.23610 -2.15806 0.09912 -0.02349 2.03379 -2.03171 -2.01377 0.04352 2.26120 2.03019 -2.19571 0.02197 0.56132 -2.60597 3.13435 -0.03295 0.02086 -2.05501 2.04668 0.94997 -1.12590 2.97579 -2.16513 2.04219 -0.13932 -0.00000 -0.00000 -0.00000 -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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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 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 15 17 17 20 20 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 18 19 20 17 21 22 20 23 24 25 1.33 1.3425 1.9762 1.5279 1.0947 1.3402 1.5382 1.1014 1.1082 1.5334 1.0971 1.1085 1.1015 1.5358 1.5333 1.091 1.72 1.1112 1.0976 1.5412 1.4434 1.1004 1.092 1.5084 1.0925 1.102 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 4 1 2 2 2 7 7 8 3 3 7 4 4 4 6 6 11 1 1 1 1 14 14 14 15 16 13 13 13 18 18 19 13 13 17 17 21 13 13 15 15 20 14 14 14 17 17 24 1 1 1 2 2 2 3 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 17 17 17 17 17 20 20 20 20 20 20 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 15 16 17 15 16 17 16 17 18 19 20 19 20 20 21 22 21 22 22 20 23 20 23 23 17 24 25 24 25 25 131.5293 114.1615 114.2561 112.9832 126.2862 120.2414 120.2129 113.5602 110.1377 107.3979 109.669 109.7707 106.0091 117.2767 124.7181 117.8021 113.6318 109.2797 109.3856 107.5831 110.8803 105.7558 103.8782 96.8211 93.9231 148.1888 109.8672 122.8507 83.3067 121.4074 108.2596 108.5074 112.3304 96.0522 109.3867 116.0798 113.7971 111.8675 114.3736 120.1754 117.5019 114.4596 89.9915 118.6673 115.1175 121.0763 123.7885 90.6232 115.813 113.6829 114.5895 112.5532 108.782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3 3 13 13 2 13 2 2 2 2 3 3 3 3 1 1 1 5 5 5 1 1 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 1 1 1 15 15 15 16 16 16 17 17 17 1 1 14 14 16 16 1 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0164849933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 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 -0.0000 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= 1.89D-14 1.28D-09 XBig12= 2.11D+02 5.59D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 2.21D+01 4.16D-01. 75 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 4.75D-01 7.31D-02. 75 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 4.22D-03 6.89D-03. 75 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 3.25D-05 5.56D-04. 75 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 1.66D-07 3.97D-05. 62 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 8.08D-10 2.44D-06. 21 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 3.59D-12 3.46D-07. 5 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 5.24D-14 5.59D-08. 2 vectors produced by pass 9 Test12= 1.89D-14 1.28D-09 XBig12= 5.55D-16 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 540 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.769 16.227 122.733 -1.729 4.317 86.486 187.703 25.618 159.001 -3.040 6.726 103.860 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 C C H C C H H H H H C C C H C H H C H H H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 13 13 1 13 1 1 13 1 1 1 1 1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 0.00009 0.00012 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00004 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00004 0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 0.00003 0.00004 -0.00001 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0.8935 -0.3199 -0.3151 0.1069 -0.5301 0.8412 0.4361 0.7853 0.4394 -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 H 1 0.8174 -0.5466 -0.1818 0.1183 -0.1496 0.9816 0.5638 0.8239 0.0576 -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 H 1 0.0913 0.1906 0.9774 -0.2819 0.9463 -0.1582 0.9551 0.2611 -0.1401 -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 0.384 -0.5736 0.7236 0.7506 -0.2624 -0.6064 0.5377 0.776 0.3298 -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 C 13 -0.3913 -0.0175 0.9201 0.3602 0.9171 0.1707 0.8469 -0.3982 0.3525 -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 C 13 -0.132 -0.3187 0.9386 0.9054 0.3467 0.245 -0.4035 0.8822 0.2428 -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 H 1 -0.5547 0.2066 0.806 0.7575 -0.2753 0.5919 0.3441 0.9389 -0.0038 -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 C 13 -0.1031 0.9278 -0.3586 -0.4886 0.2668 0.8307 0.8664 0.2609 0.4258 -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 0.1568 -0.6556 0.7386 0.9526 -0.0971 -0.2884 0.2608 0.7488 0.6093 -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 -0.2934 0.7039 0.6468 0.9514 0.1488 0.2696 -0.0936 -0.6945 0.7134 -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 C 13 -0.1914 0.4823 0.8549 0.9774 0.0141 0.2109 0.0897 0.8759 -0.474 -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 0.0583 -0.4625 0.8847 0.9332 0.3401 0.1163 -0.3547 0.8188 0.4514 -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 0.5085 0.8594 0.0528 -0.527 0.2622 0.8084 0.6809 -0.4389 0.5863 -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 H 1 -0.2578 0.9257 -0.2768 0.9647 0.2623 -0.0214 -0.0528 0.2726 0.9607 -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 -1.12807591e+00 -1.05070145e+00 6.49850955e-02 1.92769191e+02 1.62273133e+01 1.22733115e+02 -1.72879389e+00 4.31749880e+00 8.64861865e+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 6 6 1 6 6 1 1 1 1 1 6 6 6 1 6 1 1 6 1 1 1 1 1 -0.000005053 -0.000003633 0.000002563 0.000003343 -0.000000787 0.000000588 0.000004930 0.000001991 -0.000000478 0.000000021 -0.000001236 -0.000000391 -0.000000472 -0.000000550 0.000002197 -0.000000076 -0.000000088 -0.000000791 -0.000000302 -0.000001072 -0.000000182 -0.000000556 -0.000001030 0.000001660 0.000000391 -0.000002009 0.000001303 0.000000781 -0.000000499 -0.000001180 -0.000000292 -0.000000236 0.000000684 0.000000032 -0.000001451 0.000000487 0.000000219 -0.000002432 -0.000002515 -0.000000146 0.000001475 -0.000002142 -0.000002011 0.000001040 0.000002544 0.000000458 0.000000878 0.000001217 0.000000118 0.000002863 0.000000163 -0.000001545 -0.000000794 -0.000000743 0.000000419 -0.000000790 -0.000000631 0.000000695 0.000001309 -0.000000895 -0.000000265 0.000001450 -0.000000959 -0.000001072 0.000001463 0.000000567 -0.000000101 0.000001760 -0.000000413 0.000000524 0.000001734 -0.000001430 -0.000000039 0.000000643 -0.000001223 0.000005053 0.000001534 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -426.755692573280 -426.807817554894 -0.052124981615 -426.878216123427 -0.070398568532 -426.887718530974 -0.009502407547 -426.890471885737 -0.002753354763 -426.892375497850 -0.001903612113 -426.893250640926 -0.000875143076 -426.893744798732 -0.000494157806 -426.894346456489 -0.000601657757 -426.894686842457 -0.000340385968 -426.894921434298 -0.000234591841 -426.895099019648 -0.000177585350 -426.895212040786 -0.000113021138 -426.895284563923 -0.000072523137 -426.895331994738 -0.000047430816 -426.895366032334 -0.000034037595 -426.895377537269 -0.000011504935 -426.895380605868 -0.000003068599 -426.895380884183 -0.000000278315 -426.895380916161 -0.000000031978 -426.895380924887 -0.000000008726 -426.895380927656 -0.000000002769 -426.895380929345 -0.000000001689 -426.895380930146 -0.000000000801 -426.895380930345 -0.000000000198 -426.895380930409 -0.000000000065 -426.895380930422 -0.000000000013 -426.895380930426 -0.000000000004 -426.895380930428 -0.000000000002 -426.895380930426 0.000000000002 -426.895380930430 -0.000000000004 -426.895380930 31 0.0000 4.218008314562e+02 -2.142282128419e+03 7.155384033148e+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. 0.0000 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= 1.89D-14 1.28D-09 XBig12= 2.11D+02 5.59D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 2.21D+01 4.16D-01. 75 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 4.75D-01 7.31D-02. 75 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 4.22D-03 6.89D-03. 75 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 3.25D-05 5.56D-04. 75 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 1.66D-07 3.98D-05. 62 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 8.12D-10 2.44D-06. 16 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 4.67D-12 5.67D-07. 5 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 4.83D-14 3.36D-08. 2 vectors produced by pass 9 Test12= 1.89D-14 1.28D-09 XBig12= 9.26D-16 8.94D-09. 1 vectors produced by pass 10 Test12= 1.89D-14 1.28D-09 XBig12= 2.58D-17 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 536 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.774 16.228 122.731 -1.728 4.321 86.488 187.707 25.618 158.998 -3.039 6.732 103.861 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 C C H C C H H H H H C C C H C H H C H H H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 13 13 1 13 1 1 13 1 1 1 1 1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00013 0.00006 0.00044 -0.00003 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00007 -0.00006 -0.00002 -0.00003 -0.00009 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00005 0.00002 0.00016 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00004 0.00002 0.00015 -0.00001 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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)|(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) 0 1-A -426.8953809 0. 0. 0. 4.471E-9 8.282E-7 0.2152638 0.2256408 -426.6697401 -426.668796 -426.717015 C01 [X(C11H14)] -1.1280895 -1.0506792 0.0648314 1.3848406 0.035392 -0.1910828 1.2514806 0.7942044 -0.0241069 0.0333625 -0.0788846 -0.0518011 -0.2783902 0.1071127 0.0597675 -0.1241127 0.0032437 0.0438357 -0.0042576 0.2164393 -0.1535726 -0.0917608 0.3949959 -0.0385887 -1.5102487 -1.25659 0.0833374 -0.1345333 -0.1112551 -0.2303024 0.1253941 -0.062484 -0.0451481 0.1399194 -0.0266365 -0.0718138 -0.0166494 -0.1027177 0.1388354 -0.0026069 -0.1131706 -0.0334091 -0.0422702 -0.0755832 -0.0534321 0.0061996 -0.0949915 0.0947965 0.1597078 -0.067309 0.1045737 0.6141668 0.5261834 -0.0197662 0.2293794 0.1553326 -0.1264656 -0.032769 0.0000202 -0.0233322 -0.159644 -0.1089711 -0.0308406 -0.1449904 -0.101248 0.1975219 -0.0729059 0.1122412 -0.0063266 0.0947692 -0.0502632 0.0256487 -0.0333165 0.0667274 0.0470972 -0.0514943 0.0690116 0.0672582 -0.076701 0.0751259 0.0328209 0.0896707 -0.020976 -0.1461886 -0.0350823 -0.0449994 -0.019793 -0.1062627 -0.1546368 -0.0360811 -0.0166063 -0.0559618 0.0607069 -0.0252884 -0.0361231 -0.0043103 0.1507246 0.058416 0.0646165 -0.081635 0.0171313 -0.1586216 -0.2104305 -0.0848045 0.0126367 -0.0044566 0.0656908 0.0045345 0.0468407 0.0159882 0.0548358 -1.7480388 -0.3734373 0.1973192 -0.3062331 -0.1399343 0.0573795 0.7396241 0.2730903 -0.2240769 0.1299107 0.0831525 -0.0107025 0.213443 0.0751404 -0.1210383 0.0837123 0.0170716 0.0814578 0.6678392 0.1862504 -0.1601755 0.1735958 -0.0004471 0.0407836 -0.4134557 -0.1400081 0.1439253 0.2494544 0.0732498 -0.0123122 0.0516225 -0.0314472 0.0011796 0.031973 0.0211665 -0.0067734 -0.3527788 -0.1622442 0.1510905 -0.4770448 0.0365383 -0.0142421 -0.5246646 -0.1859919 0.1267108 0.0562914 -0.0759109 0.0769997 0.0398691 0.0231704 0.0183647 -0.0556186 -0.0533809 0.0404308 0.0460249 0.0218713 -0.0083427 0.0218514 0.0722955 -0.0030386 -0.0247145 0.0184287 -0.1015236 0.1635455 -0.0418119 0.022206 -0.1521161 0.091073 0.0832706 0.0263688 0.1184887 0.0827155 0.0508839 -0.0235427 -0.0424706 -0.0380278 -0.0037234 -0.065018 0.10771 0.0501136 0.0196821 0.0718202 0.0399524 -0.0417759 0.0369645 0.0148643 0.0493704 -0.0096128 0.028958 0.0396353 -0.1141673 -0.0566461 -0.0002015 0.0443301 -0.0043151 0.0145686 0.1407235 0.0583415 0.0781018 0.0020881 0.004371 0.0076258 0.1727072 -0.0408095 -0.0636517 0.0410329 -0.1083622 -0.016561 -0.0920877 0.0148627 -0.0615053 -0.0083266 0.0574115 -0.0166813 -0.1165427 -0.0035 0.009434 192.7736399|16.2280332|122.7307644|-1.728371|4.3209716|86.4876982 0.000000010 -0.000000320 0.000000213 -0.000000332 -0.000000727 0.000001024 0.000000374 -0.000000291 -0.000000578 -0.000000218 -0.000001212 0.000001114 -0.000000599 -0.000000793 0.000001604 0.000000443 -0.000000546 -0.000000571 0.000000054 -0.000000804 0.000000359 -0.000000577 -0.000001160 0.000001765 0.000000022 -0.000002003 0.000001072 0.000000755 -0.000000535 -0.000001185 -0.000000235 -0.000000135 0.000000532 0.000000220 -0.000001318 0.000000301 -0.000000125 0.000000251 0.000000076 0.000000422 0.000000043 -0.000000857 -0.000000392 0.000001312 0.000000051 -0.000000312 -0.000000167 0.000000695 -0.000000277 0.000001272 -0.000000164 0.000000672 -0.000000009 -0.000001284 0.000000612 -0.000000629 -0.000000831 0.000000272 0.000000982 -0.000001072 -0.000000179 0.000001517 -0.000000499 -0.000000794 0.000001520 0.000000700 -0.000000586 0.000001421 0.000000328 0.000000419 0.000001494 -0.000001640 0.000000350 0.000000837 -0.000001153 132.1177 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;17;20;5;8;9;10;11;12;16;18;19;21;22;23;24;25/rA:25nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0C0H0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5967,-.1819,-.1999;1.3645,-1.2474,-.41;.9031,1.1062,.0216;2.8566,-.9191,-.3985;1.0218,-2.2458,-.7;2.1691,1.4639,.2774;3.203,.3398,.4146;3.4308,-1.7774,-.0155;3.1744,-.7844,-1.4516;2.5003,2.4908,.4764;3.269,.0749,1.489;4.2071,.6932,.1315;-1.3423,-.5486,-.3054;-1.9266,.7323,-.9189;-1.606,-.5703,1.205;-1.213,-1.4712,-.8732;-2.8625,-.6178,.4963;-1.2603,1.5831,-.6602;-2.0247,.665,-2.01;-3.2717,.6728,-.1689;-1.2801,.3615,1.6913;-1.2755,-1.4819,1.7071;-3.4433,-1.5413,.4395;-3.4704,1.5042,.5266;-4.1393,.5494,-.829; Gaussian 16 GINC-N6364 ZW519 E-TS-cyclohexatriene-fo_tight_redo ES64L-G16RevC.02 69 C1[X(C11H14)] 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;17;20;5;8;9;10;11;12;16;18;19;21;22;23;24;25/rA:25nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0C0H0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5967,-.1819,-.1999;1.3645,-1.2474,-.41;.9031,1.1062,.0216;2.8566,-.9191,-.3985;1.0218,-2.2458,-.6999;2.1691,1.4639,.2774;3.203,.3398,.4146;3.4308,-1.7774,-.0155;3.1744,-.7844,-1.4516;2.5003,2.4908,.4764;3.269,.0749,1.489;4.2071,.6932,.1315;-1.3423,-.5486,-.3054;-1.9266,.7323,-.9189;-1.606,-.5703,1.205;-1.213,-1.4712,-.8732;-2.8625,-.6178,.4963;-1.2603,1.5831,-.6602;-2.0247,.665,-2.01;-3.2717,.6728,-.1689;-1.2801,.3615,1.6913;-1.2755,-1.4819,1.7071;-3.4433,-1.5413,.4395;-3.4704,1.5042,.5266;-4.1393,.5494,-.829; E-TS-cyclohexatriene-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 12 12 1 12 12 1 1 1 1 1 12 12 12 1 12 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 1 0 1 1 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9672023.1.houk_pod_xgold.q/Gau-5770.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 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 15 17 17 20 20 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 18 19 20 17 21 22 20 23 24 25 1.33 1.3425 1.9762 1.5279 1.0947 1.3402 1.5382 1.1014 1.1082 1.5334 1.0971 1.1085 1.1015 1.5358 1.5333 1.091 1.72 1.1112 1.0976 1.5412 1.4434 1.1004 1.092 1.5084 1.0925 1.102 1.0972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 4 1 2 2 2 7 7 8 3 3 7 4 4 4 6 6 11 1 1 1 1 14 14 14 15 16 13 13 13 18 18 19 13 13 17 17 21 13 13 15 15 20 14 14 14 17 17 24 1 1 1 2 2 2 3 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 17 17 17 17 17 20 20 20 20 20 20 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 15 16 17 15 16 17 16 17 18 19 20 19 20 20 21 22 21 22 22 20 23 20 23 23 17 24 25 24 25 25 131.5293 114.1615 114.2561 112.9832 126.2862 120.2414 120.2129 113.5602 110.1377 107.3979 109.669 109.7707 106.0091 117.2767 124.7181 117.8021 113.6318 109.2797 109.3856 107.5831 110.8803 105.7558 103.8782 96.8211 93.9231 148.1888 109.8672 122.8507 83.3067 121.4074 108.2596 108.5074 112.3304 96.0522 109.3867 116.0798 113.7971 111.8675 114.3736 120.1754 117.5019 114.4596 89.9915 118.6673 115.1175 121.0763 123.7885 90.6232 115.813 113.6829 114.5895 112.5532 108.782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3 3 13 13 2 13 2 2 2 2 3 3 3 3 1 1 1 5 5 5 1 1 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 1 1 1 15 15 15 16 16 16 17 17 17 1 1 14 14 16 16 1 1 14 14 16 16 13 13 13 18 18 18 19 19 19 21 21 22 22 13 13 13 15 15 15 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 2 2 2 2 3 3 13 13 13 13 13 13 13 13 4 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 17 17 17 17 20 20 20 20 20 20 20 20 20 4 5 4 5 6 6 14 15 16 17 14 15 16 17 7 8 9 7 8 9 7 10 6 11 12 6 11 12 6 11 12 4 11 12 4 11 12 18 19 20 18 19 20 18 19 20 18 19 20 21 22 21 22 21 22 20 23 20 23 20 23 17 24 25 17 24 25 17 24 25 20 23 20 23 14 24 25 14 24 25 14 24 25 -0.3128 -172.2383 176.8368 4.9113 -11.0381 171.8144 -145.1107 102.425 -19.8694 115.0697 32.5492 -79.9152 157.7904 -67.2705 24.9274 148.3634 -96.6295 -162.6032 -39.1673 75.8399 -4.798 -179.491 -37.9902 82.1677 -162.4888 -161.6819 -41.524 73.8195 82.233 -157.6091 -42.2655 28.4762 -92.6365 152.1652 -156.4542 82.4331 -32.7652 -27.1685 93.8902 -147.2802 75.503 -163.4382 -44.6087 -131.2574 -10.1986 108.6309 121.3002 -117.641 1.1885 55.9847 -76.209 -51.4777 176.3286 154.8301 22.6364 104.3953 -126.2779 -1.2075 128.1193 -123.6474 5.6793 -1.346 116.5277 -116.4086 -115.3804 2.4933 129.557 116.3212 -125.8051 1.2586 32.1615 -149.3113 179.5853 -1.8876 1.1952 -117.7431 117.2659 54.4292 -64.5091 170.5 -124.0529 117.0088 -7.9822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02764 0.00037 0.00247 0.00258 0.00448 0.00926 0.01152 0.01274 0.01435 0.01676 0.01912 0.02040 0.02230 0.02335 0.02588 0.03049 0.03312 0.03558 0.03671 0.03939 0.03941 0.04225 0.04257 0.04443 0.04607 0.04919 0.04957 0.05089 0.05420 0.06328 0.07281 0.07464 0.07857 0.08448 0.09325 0.09863 0.10198 0.10724 0.11694 0.12944 0.14896 0.15508 0.18887 0.20318 0.20810 0.24081 0.24997 0.25209 0.26869 0.27679 0.30182 0.31409 0.32211 0.32260 0.32438 0.33831 0.33963 0.34073 0.34265 0.34874 0.35033 0.35041 0.35675 0.36334 0.36426 0.36482 0.52918 0.58262 0.60448 R3 R17 D55 D45 D52 1 0.74843 -0.29081 -0.17803 0.17019 0.16006 D44 D46 D43 D41 R2 Angle between quadratic step and forces= 69.17 degrees. 1 2 0.00000703 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 D81 D82 D83 2.51332 2.53687 3.73448 2.88731 2.06859 2.53266 2.90678 2.08131 2.09429 2.89776 2.07329 2.09484 2.08151 2.90221 2.89755 2.06167 3.25024 2.09982 2.07420 2.91235 2.72756 2.07952 2.06367 2.85055 2.06450 2.08243 2.07345 2.29562 1.99249 1.99415 1.97193 2.20411 2.09861 2.09811 1.98200 1.92226 1.87445 1.91408 1.91586 1.85021 2.04686 2.17674 2.05603 1.98325 1.90729 1.90914 1.87768 1.93523 1.84579 1.81302 1.68985 1.63927 2.58638 1.91754 2.14415 1.45398 2.11896 1.88949 1.89381 1.96054 1.67643 1.90916 2.02597 1.98613 1.95246 1.99620 2.09746 2.05079 1.99770 1.57065 2.07113 2.00918 2.11318 2.16052 1.58167 2.02132 1.98414 1.99996 1.96442 1.89860 -0.00546 -3.00613 3.08638 0.08572 -0.19265 2.99873 -2.53266 1.78765 -0.34679 2.00834 0.56809 -1.39478 2.75396 -1.17409 0.43507 2.58943 -1.68650 -2.83796 -0.68360 1.32366 -0.08374 -3.13271 -0.66305 1.43410 -2.83596 -2.82188 -0.72473 1.28839 1.43524 -2.75080 -0.73767 0.49700 -1.61681 2.65578 -2.73064 1.43873 -0.57186 -0.47418 1.63869 -2.57053 1.31778 -2.85254 -0.77857 -2.29087 -0.17800 1.89597 2.11709 -2.05322 0.02074 0.97712 -1.33010 -0.89846 3.07751 2.70229 0.39508 1.82204 -2.20397 -0.02108 2.23610 -2.15806 0.09912 -0.02349 2.03379 -2.03171 -2.01377 0.04352 2.26120 2.03019 -2.19571 0.02197 0.56132 -2.60597 3.13435 -0.03295 0.02086 -2.05501 2.04668 0.94997 -1.12590 2.97579 -2.16513 2.04219 -0.13932 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.51332 2.53687 3.73448 2.88731 2.06859 2.53266 2.90678 2.08131 2.09429 2.89776 2.07329 2.09484 2.08151 2.90221 2.89755 2.06167 3.25024 2.09982 2.07420 2.91235 2.72756 2.07952 2.06367 2.85055 2.06450 2.08243 2.07345 2.29562 1.99249 1.99414 1.97193 2.20411 2.09861 2.09811 1.98200 1.92226 1.87445 1.91408 1.91586 1.85021 2.04686 2.17674 2.05603 1.98325 1.90729 1.90914 1.87768 1.93523 1.84579 1.81302 1.68985 1.63927 2.58638 1.91754 2.14415 1.45398 2.11896 1.88949 1.89381 1.96054 1.67643 1.90916 2.02598 1.98613 1.95246 1.99619 2.09746 2.05079 1.99770 1.57065 2.07113 2.00918 2.11318 2.16052 1.58167 2.02132 1.98414 1.99996 1.96442 1.89860 -0.00546 -3.00612 3.08639 0.08572 -0.19265 2.99873 -2.53267 1.78764 -0.34680 2.00833 0.56808 -1.39480 2.75395 -1.17410 0.43506 2.58943 -1.68650 -2.83796 -0.68360 1.32365 -0.08374 -3.13271 -0.66305 1.43410 -2.83596 -2.82188 -0.72473 1.28839 1.43524 -2.75080 -0.73767 0.49700 -1.61681 2.65578 -2.73064 1.43873 -0.57186 -0.47418 1.63870 -2.57052 1.31778 -2.85253 -0.77857 -2.29087 -0.17800 1.89597 2.11709 -2.05322 0.02074 0.97712 -1.33010 -0.89846 3.07751 2.70230 0.39508 1.82204 -2.20397 -0.02108 2.23610 -2.15806 0.09912 -0.02349 2.03379 -2.03171 -2.01377 0.04351 2.26119 2.03019 -2.19572 0.02196 0.56133 -2.60597 3.13435 -0.03295 0.02086 -2.05500 2.04668 0.94997 -1.12589 2.97579 -2.16513 2.04219 -0.13931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000032 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.838372e-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 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 15 17 17 20 20 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 18 19 20 17 21 22 20 23 24 25 1.33 1.3425 1.9762 1.5279 1.0947 1.3402 1.5382 1.1014 1.1082 1.5334 1.0971 1.1085 1.1015 1.5358 1.5333 1.091 1.72 1.1112 1.0976 1.5412 1.4434 1.1004 1.092 1.5084 1.0925 1.102 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 4 1 2 2 2 7 7 8 3 3 7 4 4 4 6 6 11 1 1 1 1 14 14 14 15 16 13 13 13 18 18 19 13 13 17 17 21 13 13 15 15 20 14 14 14 17 17 24 1 1 1 2 2 2 3 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 17 17 17 17 17 20 20 20 20 20 20 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 15 16 17 15 16 17 16 17 18 19 20 19 20 20 21 22 21 22 22 20 23 20 23 23 17 24 25 24 25 25 131.5293 114.1615 114.2561 112.9832 126.2862 120.2414 120.2129 113.5602 110.1377 107.3979 109.669 109.7707 106.0091 117.2767 124.7181 117.8021 113.6318 109.2797 109.3856 107.5831 110.8803 105.7558 103.8782 96.8211 93.9231 148.1888 109.8672 122.8507 83.3067 121.4074 108.2596 108.5074 112.3304 96.0522 109.3867 116.0798 113.7971 111.8675 114.3736 120.1754 117.5019 114.4596 89.9915 118.6673 115.1175 121.0763 123.7885 90.6232 115.813 113.6829 114.5895 112.5532 108.782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3 3 13 13 2 13 2 2 2 2 3 3 3 3 1 1 1 5 5 5 1 1 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 1 1 1 15 15 15 16 16 16 17 17 17 1 1 14 14 16 16 1 1 14 14 16 16 13 13 13 18 18 18 19 19 19 21 21 22 22 13 13 13 15 15 15 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 2 2 2 2 3 3 13 13 13 13 13 13 13 13 4 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 17 17 17 17 20 20 20 20 20 20 20 20 4 5 4 5 6 6 14 15 16 17 14 15 16 17 7 8 9 7 8 9 7 10 6 11 12 6 11 12 6 11 12 4 11 12 4 11 12 18 19 20 18 19 20 18 19 20 18 19 20 21 22 21 22 21 22 20 23 20 23 20 23 17 24 25 17 24 25 17 24 25 20 23 20 23 14 24 25 14 24 25 14 24 -0.3128 -172.2383 176.8368 4.9113 -11.0381 171.8144 -145.1107 102.425 -19.8694 115.0697 32.5492 -79.9152 157.7904 -67.2705 24.9274 148.3634 -96.6295 -162.6032 -39.1673 75.8399 -4.798 -179.491 -37.9902 82.1677 -162.4888 -161.6819 -41.524 73.8195 82.233 -157.6091 -42.2655 28.4762 -92.6365 152.1652 -156.4542 82.4331 -32.7652 -27.1685 93.8902 -147.2802 75.503 -163.4382 -44.6087 -131.2574 -10.1986 108.6309 121.3002 -117.641 1.1885 55.9847 -76.209 -51.4777 176.3286 154.8301 22.6364 104.3953 -126.2779 -1.2075 128.1193 -123.6474 5.6793 -1.346 116.5277 -116.4086 -115.3804 2.4933 129.557 116.3212 -125.8051 1.2586 32.1615 -149.3113 179.5853 -1.8876 1.1952 -117.7431 117.2659 54.4292 -64.5091 170.5 -124.0529 117.0088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 578.0639975735 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 -0.0164848556 0.000000 1.329989 0.000000 1.342455 2.436919 0.000000 2.385425 1.527899 2.845124 0.000000 2.165725 1.094652 3.430825 2.284173 0.000000 2.325759 2.910554 1.340228 2.570700 4.004193 0.000000 2.728110 2.565027 2.455874 1.538203 3.561611 1.533429 0.000000 3.257563 2.169380 3.834822 1.101380 2.547737 3.490563 2.172454 0.000000 2.928179 2.138995 3.302014 1.108249 2.708198 3.009123 2.178886 1.764799 0.000000 3.350269 4.006233 2.162137 3.538384 5.099500 1.097136 2.263736 4.396103 3.859859 0.000000 3.171683 2.996981 2.968901 2.172774 3.902180 2.146459 1.108540 2.391833 3.065104 2.730021 0.000000 3.729683 3.484182 3.331520 2.168896 4.413014 2.183733 1.101487 2.593856 2.399133 2.502768 1.762173 0.000000 1.976202 2.797472 2.808437 4.216290 2.936855 4.089046 4.686948 4.937243 4.665834 4.961317 4.987258 5.703406 0.000000 2.778484 3.874222 3.005298 5.087018 4.196463 4.329170 5.314648 5.984718 5.348315 4.963527 5.764100 6.223150 1.535785 0.000000 2.641251 3.448182 3.241363 4.754752 3.652572 4.387471 4.957716 5.321236 5.473125 5.173208 4.925664 6.044865 1.533315 2.512018 0.000000 2.321779 2.628321 3.452769 4.134269 2.371602 4.623607 4.943615 4.732264 4.478344 5.595285 5.297067 5.922114 1.090991 2.316611 2.298871 0.000000 3.555340 4.368588 4.168577 5.796509 4.378231 5.449636 6.141123 6.419623 6.345511 6.198590 6.249812 7.199332 1.719953 2.168207 1.443364 2.307459 0.000000 2.602967 3.868270 2.317887 4.824790 4.457538 3.557285 4.756257 5.806445 5.088946 4.032083 5.235293 5.595639 2.162577 1.111175 2.869699 3.062024 2.957712 0.000000 3.296265 4.207563 3.590835 5.378985 4.412463 4.843402 5.771757 6.301226 5.426082 5.476403 6.372950 6.589521 2.200991 1.097618 3.469489 2.552317 2.937499 1.802548 0.000000 3.961772 5.023830 4.201522 6.335842 5.218623 5.516088 6.509407 7.137909 6.732024 6.085758 6.773928 7.484810 2.287548 1.541150 2.491401 3.054624 1.508445 2.261758 2.223740 0.000000 2.719272 3.741369 2.847631 4.808347 4.220796 3.887409 4.661404 5.448018 5.570796 4.505671 4.562622 5.714251 2.195207 2.714505 1.100436 3.152782 2.211562 2.649932 3.787660 2.742855 0.000000 2.971835 3.392086 3.779645 4.671684 3.413931 4.752651 5.004572 5.020289 5.501405 5.617242 4.808666 6.105089 2.219383 3.496122 1.092047 2.581107 2.175222 3.872824 4.357512 3.485259 1.843551 0.000000 4.310307 4.891109 5.106432 6.385848 4.661787 6.368494 6.907449 6.893201 6.924136 7.182313 6.983471 7.976021 2.440203 3.052046 2.214658 2.588920 1.092488 3.966961 3.588975 2.302584 3.141213 2.511977 0.000000 4.462295 5.641305 4.420542 6.838112 5.978849 5.645205 6.775151 7.660887 7.300967 6.051856 6.956194 7.730340 3.071637 2.251333 2.870456 3.988481 2.207520 2.509867 3.037947 1.101975 2.731196 3.889501 3.046829 0.000000 4.833260 5.804786 5.143904 7.161365 5.870835 6.469713 7.449840 7.961290 7.460334 7.039698 7.776986 8.402735 3.050086 2.222047 3.436343 3.556366 2.179197 3.063625 2.424865 1.097222 3.816054 4.331270 2.542534 1.787970 0.000000 C11H14 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;17;20;5;8;9;10;11;12;16;18;19;21;22;23;24;25/rA:25nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0C0H0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5967,-.1819,-.1999;1.3644,-1.2474,-.41;.9031,1.1062,.0216;2.8566,-.9191,-.3985;1.0218,-2.2458,-.7;2.1691,1.4639,.2773;3.203,.3398,.4146;3.4308,-1.7774,-.0155;3.1744,-.7844,-1.4517;2.5003,2.4908,.4764;3.269,.0749,1.489;4.2071,.6931,.1315;-1.3423,-.5486,-.3054;-1.9266,.7323,-.9189;-1.606,-.5703,1.2049;-1.213,-1.4712,-.8732;-2.8625,-.6178,.4962;-1.2603,1.5831,-.6602;-2.0247,.665,-2.0101;-3.2717,.6728,-.1689;-1.2801,.3615,1.6913;-1.2755,-1.4819,1.7071;-3.4434,-1.5413,.4395;-3.4704,1.5042,.5266;-4.1393,.5494,-.829; 2.8116605 0.6282962 0.5804360 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 -426.895380930429 -426.895380930 1 0.0000 4.218008314530e+02 -2.142282128403e+03 7.155384033022e+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. 0.0000 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= 1.89D-14 1.28D-09 XBig12= 2.11D+02 5.59D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 2.21D+01 4.16D-01. 75 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 4.75D-01 7.31D-02. 75 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 4.22D-03 6.89D-03. 75 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 3.25D-05 5.56D-04. 75 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 1.66D-07 3.98D-05. 62 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 8.12D-10 2.44D-06. 16 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 4.64D-12 5.68D-07. 4 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 4.88D-14 3.29D-08. 2 vectors produced by pass 9 Test12= 1.89D-14 1.28D-09 XBig12= 1.17D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 534 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.774 16.228 122.731 -1.728 4.321 86.488 187.707 25.618 158.998 -3.039 6.732 103.861 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 C C H C C H H H H H C C C H C H H C H H H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 13 13 1 13 1 1 13 1 1 1 1 1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00013 0.00006 0.00043 -0.00003 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00006 -0.00006 -0.00002 -0.00003 -0.00008 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00005 0.00002 0.00015 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00004 0.00002 0.00014 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 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 -0.000001 -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 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 -0.000000 -0.000000 -0.000001 -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 0.9569 0.2715 0.1028 -0.0294 -0.2615 0.9648 -0.2888 0.9262 0.2423 -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 0.7518 0.6353 0.1764 -0.6361 0.7693 -0.0594 -0.1735 -0.0676 0.9825 -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 0.5723 0.7919 0.2131 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