Gaussian 16 GINC-N7011 ZW519 D-TS-BCB-cyclohexatriene-fo_tight_redo ES64L-G16RevC.02 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 36 36 200 (5D, 7F) def2SVP 60 60 60 60 C1[X(C10H12)] C1[X(C10H12)] C1[X(C10H12)] C1[X(C10H12)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;17;5;8;9;10;11;12;16;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3264,.2242,.0202;1.0231,1.3395,-.1173;.6309,-1.0408,.2533;2.5274,1.0657,.0522;.6489,2.3615,-.2103;1.907,-1.4461,.2189;2.9423,-.3963,-.2148;3.1057,1.7352,-.6034;2.7919,1.3486,1.0899;2.2521,-2.4736,.3839;3.1125,-.5356,-1.3008;3.9145,-.5885,.2659;-1.8218,.6105,-.1558;-2.3243,-.0046,1.1374;-2.2368,-.5306,-1.0651;-1.8416,1.6689,-.4096;-3.1985,-.138,-.0315;-2.6452,.6595,1.9452;-1.7212,-.875,1.4536;-1.6246,-1.4381,-.9074;-2.4841,-.3092,-2.1075;-4.1634,.3455,-.1852; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9672022.1.houk_pod_xgold.q/Gau-10589.inp" -scrdir="/work/9672022.1.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 D-TS-BCB-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 12 12 12 12 1 12 12 1 1 1 1 1 12 12 12 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 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 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 (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 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 15 17 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 17 18 19 17 20 21 22 1.3221 1.3218 2.1898 1.5384 1.0924 1.3394 1.5431 1.1011 1.1076 1.5369 1.0964 1.108 1.1014 1.5176 1.517 1.0885 1.572 1.4657 1.094 1.1051 1.4655 1.106 1.0939 1.0901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 15 16 13 13 17 17 18 13 13 17 17 20 13 14 14 15 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 14 14 14 14 14 15 15 15 15 15 17 17 17 17 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 16 17 18 19 18 19 19 20 21 20 21 21 22 15 22 22 134.7645 111.0866 114.1411 110.7162 128.1399 120.7178 120.303 114.358 109.8654 106.9325 109.3792 109.8719 106.0908 116.2534 125.4274 118.0703 114.661 109.2701 109.0928 107.1068 110.6292 105.6769 100.6541 100.5933 102.0116 140.2503 96.6196 125.9278 125.9161 117.7381 118.7028 112.4776 117.9835 118.8242 115.2707 112.3488 118.7348 118.85 118.0025 115.2864 123.5639 101.2705 126.8735 126.8865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 15 15 16 16 1 1 14 14 16 16 1 16 18 18 19 19 20 20 21 21 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 14 14 14 14 15 15 15 15 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 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 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 18 19 18 19 20 21 20 21 20 21 22 22 15 22 15 22 14 22 14 22 -0.6857 -173.134 178.2016 5.7533 -9.4172 171.7205 -125.9608 135.1505 4.6147 -175.4471 53.1735 -45.7153 -176.251 3.6871 22.8058 146.2322 -99.0562 -164.0997 -40.6733 74.0383 -4.9094 -179.0418 -34.9964 85.2288 -159.6885 -158.6842 -38.4591 76.6237 85.2409 -154.5339 -39.4511 26.0985 -95.3182 149.9765 -159.3187 79.2647 -35.4407 106.6308 -32.2433 -151.2381 69.8877 -6.8117 -145.6858 32.2138 -106.559 -69.9702 151.2571 145.5973 6.8245 -179.942 -0.0104 154.9118 -1.2317 -57.5042 146.3522 57.3357 -146.525 -154.9626 1.1767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 210 A 200 A 334 210 479.4174898566 22 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 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01472 0.00137 0.00221 0.00399 0.00771 0.01250 0.01438 0.01512 0.01652 0.01823 0.02287 0.02329 0.02584 0.02741 0.03221 0.03357 0.03603 0.03915 0.03964 0.04220 0.04259 0.04880 0.05414 0.05707 0.06773 0.07395 0.07632 0.07960 0.08057 0.09580 0.09834 0.10224 0.10482 0.11574 0.14444 0.15944 0.18157 0.20233 0.20899 0.22027 0.24517 0.26475 0.27044 0.29541 0.30782 0.32373 0.32517 0.32971 0.33774 0.34021 0.34146 0.35275 0.36050 0.36150 0.36258 0.36884 0.37281 0.57936 0.58926 0.62449 6.489600524e-15 0.00000000e+00 Linear search 1 2 0.00000118 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 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 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 2.49849 2.49787 4.13787 2.90711 2.06430 2.53101 2.91595 2.08075 2.09302 2.90432 2.07189 2.09387 2.08137 2.86788 2.86681 2.05706 2.97057 2.76969 2.06728 2.08838 2.76929 2.09006 2.06721 2.05998 2.35208 1.93887 1.99210 1.93237 2.23645 2.10692 2.09966 1.99592 1.91751 1.86633 1.90903 1.91763 1.85163 2.02903 2.18911 2.06070 2.00121 1.90712 1.90403 1.86937 1.93085 1.84441 1.75668 1.75571 1.78056 2.44777 1.68633 2.19783 2.19761 2.05485 2.07177 1.96302 2.05921 2.07388 2.01188 1.96086 2.07231 2.07431 2.05953 2.01214 2.15656 1.76754 2.21434 2.21456 -0.01199 -3.02178 3.11015 0.10035 -0.16436 2.99712 -2.19874 2.35853 0.08023 -3.06237 0.92772 -0.79820 -3.07650 0.06409 0.39806 2.55226 -1.72883 -2.86405 -0.70985 1.29224 -0.08567 -3.12485 -0.61081 1.48752 -2.78710 -2.76957 -0.67124 1.33733 1.48773 -2.69713 -0.68856 0.45550 -1.66362 2.61757 -2.78065 1.38342 -0.61857 1.86106 -0.56271 -2.63959 1.21983 -0.11898 -2.54275 0.56217 -1.85989 -1.22122 2.63991 2.54124 0.11918 -3.14066 -0.00019 2.70374 -0.02144 -1.00354 2.55447 1.00070 -2.55737 -2.70460 0.02051 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 2.49849 2.49787 4.13787 2.90711 2.06430 2.53101 2.91595 2.08075 2.09302 2.90432 2.07189 2.09387 2.08137 2.86788 2.86681 2.05706 2.97057 2.76969 2.06728 2.08838 2.76929 2.09006 2.06721 2.05998 2.35208 1.93887 1.99210 1.93237 2.23645 2.10692 2.09966 1.99592 1.91751 1.86633 1.90903 1.91763 1.85163 2.02903 2.18911 2.06070 2.00121 1.90712 1.90403 1.86937 1.93085 1.84441 1.75668 1.75571 1.78056 2.44777 1.68633 2.19783 2.19761 2.05485 2.07177 1.96302 2.05921 2.07388 2.01188 1.96086 2.07231 2.07431 2.05953 2.01214 2.15656 1.76754 2.21434 2.21456 -0.01199 -3.02178 3.11015 0.10035 -0.16436 2.99712 -2.19874 2.35852 0.08023 -3.06237 0.92771 -0.79821 -3.07650 0.06409 0.39806 2.55226 -1.72883 -2.86405 -0.70985 1.29224 -0.08567 -3.12485 -0.61081 1.48752 -2.78710 -2.76957 -0.67124 1.33733 1.48773 -2.69713 -0.68856 0.45550 -1.66362 2.61757 -2.78065 1.38342 -0.61857 1.86106 -0.56271 -2.63959 1.21983 -0.11898 -2.54275 0.56217 -1.85989 -1.22122 2.63991 2.54124 0.11918 -3.14066 -0.00019 2.70374 -0.02144 -1.00354 2.55447 1.00070 -2.55737 -2.70460 0.02051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000005 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.152414e-14 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 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 15 17 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 17 18 19 17 20 21 22 1.3221 1.3218 2.1897 1.5384 1.0924 1.3394 1.5431 1.1011 1.1076 1.5369 1.0964 1.108 1.1014 1.5176 1.517 1.0885 1.572 1.4657 1.094 1.1051 1.4654 1.106 1.0939 1.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 16 13 13 17 17 18 13 13 17 17 20 13 14 14 15 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 14 14 14 14 14 15 15 15 15 15 17 17 17 17 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 16 17 18 19 18 19 19 20 21 20 21 21 22 15 22 22 134.7642 111.0892 114.1388 110.7169 128.1394 120.7176 120.3015 114.3577 109.8655 106.9326 109.3794 109.8719 106.0908 116.2549 125.4265 118.0697 114.6607 109.2701 109.0928 107.1069 110.6293 105.6768 100.6505 100.5945 102.0185 140.2471 96.6193 125.9266 125.9137 117.7344 118.7039 112.4728 117.984 118.8243 115.2723 112.3487 118.7347 118.849 118.0025 115.2872 123.5617 101.2723 126.8725 126.8848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 16 16 1 1 14 14 16 16 1 16 18 18 19 19 20 20 21 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 14 14 14 14 15 15 15 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 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 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 18 19 18 19 20 21 20 21 20 21 22 22 15 22 15 22 14 22 14 -0.6867 -173.1354 178.1986 5.7499 -9.4172 171.7225 -125.9785 135.1336 4.5971 -175.4608 53.1543 -45.7337 -176.2702 3.6719 22.807 146.2336 -99.0548 -164.0982 -40.6716 74.04 -4.9085 -179.0409 -34.9967 85.2285 -159.6888 -158.6845 -38.4593 76.6234 85.2406 -154.5343 -39.4516 26.098 -95.3186 149.9759 -159.3193 79.2641 -35.4413 106.6311 -32.2407 -151.2372 69.891 -6.8168 -145.6886 32.21 -106.5641 -69.9705 151.2555 145.6024 6.8284 -179.9467 -0.0106 154.9127 -1.2285 -57.4987 146.3601 57.3361 -146.5267 -154.9622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0128442886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;17;5;8;9;10;11;12;16;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3264,.2242,.0202;1.0231,1.3394,-.1173;.6309,-1.0408,.2533;2.5274,1.0657,.0522;.6489,2.3615,-.2103;1.907,-1.4461,.2189;2.9423,-.3963,-.2148;3.1057,1.7352,-.6034;2.7919,1.3486,1.0899;2.2521,-2.4736,.3839;3.1125,-.5356,-1.3008;3.9145,-.5885,.2659;-1.8218,.6105,-.1558;-2.3243,-.0046,1.1374;-2.2368,-.5306,-1.0651;-1.8416,1.6689,-.4096;-3.1985,-.138,-.0315;-2.6452,.6595,1.9452;-1.7212,-.875,1.4536;-1.6246,-1.4381,-.9074;-2.4841,-.3092,-2.1075;-4.1634,.3455,-.1852; 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3.2831952 0.7601269 0.6963563 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 1 0.0000 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6599 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575301. 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= 20100 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.71D-14 1.45D-09 XBig12= 1.57D+02 4.05D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.71D-14 1.45D-09 XBig12= 2.09D+01 5.80D-01. 66 vectors produced by pass 2 Test12= 1.71D-14 1.45D-09 XBig12= 4.27D-01 6.89D-02. 66 vectors produced by pass 3 Test12= 1.71D-14 1.45D-09 XBig12= 3.71D-03 5.27D-03. 66 vectors produced by pass 4 Test12= 1.71D-14 1.45D-09 XBig12= 2.78D-05 5.18D-04. 66 vectors produced by pass 5 Test12= 1.71D-14 1.45D-09 XBig12= 1.42D-07 3.05D-05. 60 vectors produced by pass 6 Test12= 1.71D-14 1.45D-09 XBig12= 6.62D-10 1.92D-06. 17 vectors produced by pass 7 Test12= 1.71D-14 1.45D-09 XBig12= 3.12D-12 2.50D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.45D-09 XBig12= 2.54D-14 2.95D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.45D-09 XBig12= 4.41D-16 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 479 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.630 -9.269 110.627 1.216 -2.422 78.254 153.626 -10.598 143.016 1.558 -6.657 91.886 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H C C H H H H H C C C 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 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 -0.00015 0.00009 0.00044 -0.00002 -0.00003 -0.00008 0.00004 -0.00001 0.00002 0.00003 -0.00004 -0.00002 -0.00010 0.00008 0.00004 -0.00001 -0.00021 -0.00002 -0.00005 -0.00004 -0.00001 0.00004 -0.00005 0.00003 0.00016 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00003 0.00001 -0.00000 -0.00008 -0.00001 -0.00002 -0.00001 -0.00000 0.00002 -0.00005 0.00003 0.00015 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00001 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0.8235 0.5668 0.0227 0.414 -0.6279 0.6591 -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 -7.17735721e-01 9.17164603e-01 -2.37235485e-01 1.59630019e+02 -9.26864853e+00 1.10626523e+02 1.21576125e+00 -2.42160953e+00 7.82541084e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 1 6 6 1 1 1 1 1 6 6 6 1 6 1 1 1 1 1 0.000004394 -0.000002070 0.000001232 0.000000143 -0.000000581 -0.000000616 -0.000001607 0.000002288 0.000001835 0.000000446 -0.000000539 -0.000000092 0.000000074 0.000000220 -0.000000956 0.000000052 0.000000158 0.000000769 -0.000000128 -0.000000316 0.000000109 0.000000001 -0.000000211 -0.000000648 -0.000000186 0.000000492 -0.000000424 -0.000000058 0.000000119 0.000001339 0.000000098 -0.000000526 0.000000851 -0.000000051 0.000000165 0.000000590 -0.000014069 -0.000004348 0.000000037 -0.000001032 0.000002279 0.000000172 0.000001438 -0.000001614 -0.000001534 -0.000002634 -0.000000308 -0.000000921 0.000012068 0.000004110 0.000000734 -0.000000156 0.000001086 -0.000000458 0.000002832 -0.000000764 -0.000000933 -0.000001973 -0.000000095 -0.000000395 0.000000089 -0.000000665 0.000000182 0.000000259 0.000001121 -0.000000874 0.000014069 0.000002646 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.0000 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6599 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575301. 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= 20100 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.71D-14 1.45D-09 XBig12= 1.57D+02 4.05D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.71D-14 1.45D-09 XBig12= 2.09D+01 5.80D-01. 66 vectors produced by pass 2 Test12= 1.71D-14 1.45D-09 XBig12= 4.27D-01 6.89D-02. 66 vectors produced by pass 3 Test12= 1.71D-14 1.45D-09 XBig12= 3.71D-03 5.27D-03. 66 vectors produced by pass 4 Test12= 1.71D-14 1.45D-09 XBig12= 2.78D-05 5.18D-04. 66 vectors produced by pass 5 Test12= 1.71D-14 1.45D-09 XBig12= 1.42D-07 3.05D-05. 60 vectors produced by pass 6 Test12= 1.71D-14 1.45D-09 XBig12= 6.62D-10 1.92D-06. 16 vectors produced by pass 7 Test12= 1.71D-14 1.45D-09 XBig12= 2.82D-12 1.65D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.45D-09 XBig12= 4.18D-14 4.86D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.45D-09 XBig12= 9.40D-16 7.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 479 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -387.464225369559 -387.515417275749 -0.051191906190 -387.594072698502 -0.078655422753 -387.605234860124 -0.011162161622 -387.610536985380 -0.005302125256 -387.612925185764 -0.002388200384 -387.613786393742 -0.000861207978 -387.614383058643 -0.000596664902 -387.614993138973 -0.000610080330 -387.615425995226 -0.000432856253 -387.615837718847 -0.000411723621 -387.616079175284 -0.000241456437 -387.616178188231 -0.000099012947 -387.616194425345 -0.000016237114 -387.616195970240 -0.000001544896 -387.616196771618 -0.000000801378 -387.616197331486 -0.000000559868 -387.616197782661 -0.000000451174 -387.616197982748 -0.000000200087 -387.616198029285 -0.000000046537 -387.616198034313 -0.000000005028 -387.616198035220 -0.000000000907 -387.616198035408 -0.000000000188 -387.616198035424 -0.000000000016 -387.616198035432 -0.000000000008 -387.616198035 25 0.0000 3.829922419457e+02 -1.854235353575e+03 6.042174147018e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221131798 LenY= 3221087257 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6599 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575301. 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= 20100 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.71D-14 1.45D-09 XBig12= 1.57D+02 4.05D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.71D-14 1.45D-09 XBig12= 2.09D+01 5.80D-01. 66 vectors produced by pass 2 Test12= 1.71D-14 1.45D-09 XBig12= 4.27D-01 6.89D-02. 66 vectors produced by pass 3 Test12= 1.71D-14 1.45D-09 XBig12= 3.71D-03 5.27D-03. 66 vectors produced by pass 4 Test12= 1.71D-14 1.45D-09 XBig12= 2.78D-05 5.18D-04. 66 vectors produced by pass 5 Test12= 1.71D-14 1.45D-09 XBig12= 1.42D-07 3.05D-05. 60 vectors produced by pass 6 Test12= 1.71D-14 1.45D-09 XBig12= 6.62D-10 1.92D-06. 16 vectors produced by pass 7 Test12= 1.71D-14 1.45D-09 XBig12= 2.82D-12 1.65D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.45D-09 XBig12= 4.17D-14 4.86D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.45D-09 XBig12= 9.40D-16 7.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 479 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.632 -9.268 110.625 1.213 -2.419 78.255 153.628 -10.597 143.015 1.556 -6.651 91.886 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H C C H H H H H C C C 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 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 -0.00002 0.00003 0.00014 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00030 0.00014 0.00011 0.00005 -0.00017 -0.00005 -0.00006 -0.00005 -0.00004 0.00002 -0.00001 0.00001 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00011 0.00005 0.00004 0.00002 -0.00006 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00010 0.00005 0.00004 0.00002 -0.00006 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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)|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) 0 1-A -387.616198 0. 0. 0. 4.929E-9 3.941E-7 0.1859683 0.1953824 -387.4208156 -387.4198714 -387.4653662 C01 [X(C10H12)] -0.7180796 0.9171952 -0.2373265 1.3244157 0.2187973 0.0016804 -0.9784034 0.5968008 -0.122257 0.303204 -0.2179049 0.0457767 -0.340444 -0.1931053 0.0335903 0.1785915 0.0494181 -0.0309247 -0.0170407 0.1341455 -0.2049813 -0.1747611 -0.358381 0.1017567 1.1219952 -1.01701 0.1723094 -0.2529585 0.1954392 -0.2330756 0.1629434 0.0866894 0.0069823 -0.1397898 -0.0957346 0.0205427 0.0486437 -0.0393417 0.1678906 0.0311456 0.1002396 -0.0164922 0.0502102 -0.0638179 0.0235745 -0.0159655 0.0017059 0.1321809 0.246444 0.0234043 -0.0693211 -0.4902964 0.4458304 -0.1463999 -0.0471412 -0.0381927 -0.134546 -0.0265826 0.0147532 0.0190687 0.1564708 -0.1092278 0.0540357 0.0529077 -0.0205719 0.1994027 -0.0689657 -0.11084 0.0492819 -0.072815 -0.0088365 0.0443246 0.0495938 0.0797775 0.0112367 -0.0472318 -0.1014742 -0.0327405 0.0290152 0.049909 -0.0457418 -0.0927073 -0.1019024 -0.1173787 -0.0188565 0.0416739 0.0018389 0.0871255 -0.1349157 0.0403719 -0.0071972 0.0323001 0.0762368 -0.0174271 0.0416824 0.0165565 -0.0982934 0.0648166 -0.0177628 0.1242987 -0.0561301 -0.1434873 -0.1752076 0.0576781 -0.0469616 -0.0163281 0.0716344 0.0043638 -0.06682 0.0160938 0.0370137 -1.7212091 0.1125031 -0.0601048 -0.4291477 -0.1039856 -0.0235142 0.0354033 -0.0152046 -0.1670758 0.4958256 -0.0536799 0.0068058 0.0511671 0.0337774 -0.073566 -0.0789739 0.1022197 0.129343 0.4916046 -0.0396029 0.0333987 0.0826177 0.0407924 0.1044372 0.0789489 -0.0597166 0.1160801 0.176903 -0.0067398 0.0037282 -0.01896 -0.0115944 0.0030173 0.0135554 0.0015773 0.0071311 -0.4635581 -0.0599814 0.0026522 0.3623893 -0.0731901 0.0476605 -0.103661 0.0421637 0.0847206 0.1111987 0.0323385 0.0287889 0.0849804 0.0397659 -0.0827472 0.0202894 -0.0424363 -0.0204058 -0.0209735 0.0512926 -0.0739555 0.0157807 0.0103212 0.0551338 0.0878472 -0.0350206 0.0107387 -0.0224866 0.0734992 0.0359846 -0.0188733 0.0091648 -0.0479785 -0.0924614 0.0407104 0.0144661 0.1149803 0.0180906 -0.0291372 0.0666097 0.0812838 0.0358015 -0.0427264 -0.0056176 -0.0635579 -0.0577574 0.0511623 -0.0134011 -0.0240464 0.1247978 -0.0146807 0.0029613 -0.0140936 0.0522907 159.6318062|-9.2668705|110.6234249|1.2172768|-2.4283813|78.2561798 0.000000006 0.000000016 -0.000000040 0.000000010 -0.000000046 -0.000000504 -0.000000008 0.000000124 0.000000547 -0.000000006 0.000000027 -0.000000274 0.000000018 -0.000000085 -0.000000979 -0.000000017 0.000000100 0.000000802 0.000000005 -0.000000090 0.000000410 0.000000045 -0.000000268 -0.000000531 -0.000000073 0.000000486 -0.000000379 -0.000000037 0.000000175 0.000001289 0.000000088 -0.000000580 0.000000484 -0.000000023 0.000000117 0.000000561 0.000000012 -0.000000059 -0.000000367 -0.000000081 0.000000528 -0.000000129 0.000000083 -0.000000458 0.000000115 0.000000032 -0.000000166 -0.000000846 -0.000000002 0.000000001 -0.000000132 -0.000000137 0.000000887 -0.000000448 -0.000000099 0.000000661 0.000000299 0.000000026 -0.000000390 0.000000544 0.000000144 -0.000000922 -0.000000008 0.000000013 -0.000000059 -0.000000413 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;17;5;8;9;10;11;12;16;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3264,.2243,.0202;1.0231,1.3395,-.1174;.6308,-1.0407,.2535;2.5274,1.0657,.0521;.649,2.3615,-.2106;1.9069,-1.4461,.2191;2.9422,-.3964,-.2147;3.1057,1.7351,-.6036;2.7919,1.3488,1.0897;2.252,-2.4735,.3843;3.1124,-.5358,-1.3007;3.9144,-.5885,.266;-1.8218,.6106,-.1557;-2.3242,-.0049,1.1374;-2.2368,-.5305,-1.0653;-1.8417,1.6689,-.4093;-3.1984,-.138,-.0315;-2.6451,.6591,1.9454;-1.7209,-.8752,1.4534;-1.6245,-1.4379,-.9077;-2.4841,-.3088,-2.1075;-4.1633,.3454,-.1851; Gaussian 16 GINC-N7011 ZW519 D-TS-BCB-cyclohexatriene-fo_tight_redo ES64L-G16RevC.02 60 C1[X(C10H12)] 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;17;5;8;9;10;11;12;16;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3264,.2243,.0202;1.0231,1.3395,-.1174;.6308,-1.0407,.2535;2.5274,1.0657,.0521;.649,2.3615,-.2106;1.9069,-1.4461,.2191;2.9422,-.3964,-.2147;3.1057,1.7351,-.6036;2.7919,1.3488,1.0897;2.252,-2.4735,.3843;3.1124,-.5358,-1.3007;3.9144,-.5885,.266;-1.8218,.6106,-.1557;-2.3242,-.0049,1.1374;-2.2368,-.5305,-1.0653;-1.8417,1.6689,-.4093;-3.1984,-.138,-.0315;-2.6451,.6591,1.9454;-1.7209,-.8752,1.4534;-1.6245,-1.4379,-.9077;-2.4841,-.3088,-2.1075;-4.1633,.3454,-.1851; D-TS-BCB-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 12 12 12 12 1 12 12 1 1 1 1 1 12 12 12 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 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 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 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9672022.1.houk_pod_xgold.q/Gau-10590.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 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 15 17 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 17 18 19 17 20 21 22 1.3221 1.3218 2.1897 1.5384 1.0924 1.3394 1.5431 1.1011 1.1076 1.5369 1.0964 1.108 1.1014 1.5176 1.517 1.0885 1.572 1.4657 1.094 1.1051 1.4654 1.106 1.0939 1.0901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 15 16 13 13 17 17 18 13 13 17 17 20 13 14 14 15 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 14 14 14 14 14 15 15 15 15 15 17 17 17 17 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 16 17 18 19 18 19 19 20 21 20 21 21 22 15 22 22 134.7642 111.0892 114.1388 110.7169 128.1394 120.7176 120.3015 114.3577 109.8655 106.9326 109.3794 109.8719 106.0908 116.2549 125.4265 118.0697 114.6607 109.2701 109.0928 107.1069 110.6293 105.6768 100.6505 100.5945 102.0185 140.2471 96.6193 125.9266 125.9137 117.7344 118.7039 112.4728 117.984 118.8243 115.2723 112.3487 118.7347 118.849 118.0025 115.2872 123.5617 101.2723 126.8725 126.8848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 15 15 16 16 1 1 14 14 16 16 1 16 18 18 19 19 20 20 21 21 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 14 14 14 14 15 15 15 15 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 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 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 18 19 18 19 20 21 20 21 20 21 22 22 15 22 15 22 14 22 14 22 -0.6867 -173.1354 178.1986 5.7499 -9.4172 171.7225 -125.9785 135.1336 4.5971 -175.4608 53.1543 -45.7337 -176.2702 3.6719 22.807 146.2336 -99.0548 -164.0982 -40.6716 74.04 -4.9085 -179.0409 -34.9967 85.2285 -159.6888 -158.6845 -38.4593 76.6234 85.2406 -154.5343 -39.4516 26.098 -95.3186 149.9759 -159.3193 79.2641 -35.4413 106.6311 -32.2407 -151.2372 69.891 -6.8168 -145.6886 32.21 -106.5641 -69.9705 151.2555 145.6024 6.8284 -179.9467 -0.0106 154.9127 -1.2285 -57.4987 146.3601 57.3361 -146.5267 -154.9622 1.175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01472 0.00137 0.00221 0.00399 0.00771 0.01250 0.01438 0.01512 0.01652 0.01823 0.02287 0.02329 0.02584 0.02741 0.03221 0.03357 0.03603 0.03915 0.03964 0.04220 0.04259 0.04880 0.05414 0.05707 0.06773 0.07395 0.07632 0.07960 0.08057 0.09580 0.09834 0.10224 0.10482 0.11574 0.14444 0.15944 0.18157 0.20233 0.20899 0.22027 0.24517 0.26475 0.27044 0.29541 0.30782 0.32373 0.32517 0.32971 0.33774 0.34021 0.34146 0.35275 0.36050 0.36150 0.36258 0.36884 0.37281 0.57936 0.58926 0.62449 R3 R17 D42 D49 D41 1 -0.85516 0.16578 -0.14990 0.14833 0.13248 D46 A32 D55 D48 A36 Angle between quadratic step and forces= 90.00 degrees. 1 2 0.00000109 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 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 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 2.49849 2.49787 4.13787 2.90711 2.06430 2.53101 2.91595 2.08075 2.09302 2.90432 2.07189 2.09387 2.08137 2.86788 2.86681 2.05706 2.97057 2.76969 2.06728 2.08838 2.76929 2.09006 2.06721 2.05998 2.35208 1.93887 1.99210 1.93237 2.23645 2.10692 2.09966 1.99592 1.91751 1.86633 1.90903 1.91763 1.85163 2.02903 2.18911 2.06070 2.00121 1.90712 1.90403 1.86937 1.93085 1.84441 1.75668 1.75571 1.78056 2.44777 1.68633 2.19783 2.19761 2.05485 2.07177 1.96302 2.05921 2.07388 2.01188 1.96086 2.07231 2.07431 2.05953 2.01214 2.15656 1.76754 2.21434 2.21456 -0.01199 -3.02178 3.11015 0.10035 -0.16436 2.99712 -2.19874 2.35853 0.08023 -3.06237 0.92772 -0.79820 -3.07650 0.06409 0.39806 2.55226 -1.72883 -2.86405 -0.70985 1.29224 -0.08567 -3.12485 -0.61081 1.48752 -2.78710 -2.76957 -0.67124 1.33733 1.48773 -2.69713 -0.68856 0.45550 -1.66362 2.61757 -2.78065 1.38342 -0.61857 1.86106 -0.56271 -2.63959 1.21983 -0.11898 -2.54275 0.56217 -1.85989 -1.22122 2.63991 2.54124 0.11918 -3.14066 -0.00019 2.70374 -0.02144 -1.00354 2.55447 1.00070 -2.55737 -2.70460 0.02051 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 2.49849 2.49787 4.13787 2.90711 2.06430 2.53101 2.91595 2.08075 2.09302 2.90432 2.07189 2.09387 2.08137 2.86788 2.86681 2.05706 2.97057 2.76969 2.06728 2.08838 2.76929 2.09006 2.06721 2.05998 2.35208 1.93887 1.99210 1.93237 2.23645 2.10692 2.09966 1.99592 1.91751 1.86633 1.90903 1.91763 1.85163 2.02903 2.18911 2.06070 2.00121 1.90712 1.90403 1.86937 1.93085 1.84441 1.75668 1.75571 1.78056 2.44777 1.68633 2.19783 2.19761 2.05485 2.07177 1.96302 2.05921 2.07388 2.01188 1.96086 2.07231 2.07431 2.05953 2.01214 2.15656 1.76754 2.21434 2.21456 -0.01199 -3.02178 3.11015 0.10035 -0.16436 2.99712 -2.19874 2.35852 0.08023 -3.06237 0.92771 -0.79821 -3.07650 0.06409 0.39806 2.55226 -1.72883 -2.86405 -0.70985 1.29224 -0.08567 -3.12485 -0.61081 1.48752 -2.78710 -2.76957 -0.67124 1.33733 1.48773 -2.69713 -0.68856 0.45550 -1.66362 2.61757 -2.78065 1.38342 -0.61857 1.86106 -0.56271 -2.63959 1.21983 -0.11898 -2.54275 0.56217 -1.85989 -1.22122 2.63991 2.54124 0.11918 -3.14066 -0.00019 2.70374 -0.02144 -1.00354 2.55447 1.00070 -2.55737 -2.70460 0.02051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000004 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.766728e-14 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 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 15 17 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 17 18 19 17 20 21 22 1.3221 1.3218 2.1897 1.5384 1.0924 1.3394 1.5431 1.1011 1.1076 1.5369 1.0964 1.108 1.1014 1.5176 1.517 1.0885 1.572 1.4657 1.094 1.1051 1.4654 1.106 1.0939 1.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 16 13 13 17 17 18 13 13 17 17 20 13 14 14 15 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 14 14 14 14 14 15 15 15 15 15 17 17 17 17 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 16 17 18 19 18 19 19 20 21 20 21 21 22 15 22 22 134.7642 111.0892 114.1388 110.7169 128.1394 120.7176 120.3015 114.3577 109.8655 106.9326 109.3794 109.8719 106.0908 116.2549 125.4265 118.0697 114.6607 109.2701 109.0928 107.1069 110.6293 105.6768 100.6505 100.5945 102.0185 140.2471 96.6193 125.9266 125.9137 117.7344 118.7039 112.4728 117.984 118.8243 115.2723 112.3487 118.7347 118.849 118.0025 115.2872 123.5617 101.2723 126.8725 126.8848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 16 16 1 1 14 14 16 16 1 16 18 18 19 19 20 20 21 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 14 14 14 14 15 15 15 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 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 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 18 19 18 19 20 21 20 21 20 21 22 22 15 22 15 22 14 22 14 -0.6867 -173.1354 178.1986 5.7499 -9.4172 171.7225 -125.9785 135.1336 4.5971 -175.4608 53.1543 -45.7337 -176.2702 3.6719 22.807 146.2336 -99.0548 -164.0982 -40.6716 74.04 -4.9085 -179.0409 -34.9967 85.2285 -159.6888 -158.6845 -38.4593 76.6234 85.2406 -154.5343 -39.4516 26.098 -95.3186 149.9759 -159.3193 79.2641 -35.4413 106.6311 -32.2407 -151.2372 69.891 -6.8168 -145.6886 32.21 -106.5641 -69.9705 151.2555 145.6024 6.8284 -179.9467 -0.0106 154.9127 -1.2285 -57.4987 146.3601 57.3361 -146.5267 -154.9622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 210 A 200 A 200 334 210 36 36 479.4223432482 22 22 22 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 -0.0128443557 0.000000 1.322142 0.000000 1.321815 2.440610 0.000000 2.356626 1.538377 2.841595 0.000000 2.173768 1.092382 3.433773 2.297111 0.000000 2.308150 2.941680 1.339354 2.592699 4.032969 0.000000 2.698732 2.589532 2.444814 1.543054 3.586812 1.536901 0.000000 3.224356 2.174900 3.816362 1.101084 2.565668 3.497668 2.172775 0.000000 2.913259 2.141453 3.328485 1.107576 2.703465 3.058123 2.183945 1.764971 0.000000 3.334462 4.037431 2.167571 3.565491 5.128503 1.096395 2.269346 4.406493 3.924170 0.000000 3.175606 3.046650 2.971319 2.176523 3.956215 2.142812 1.108028 2.375489 3.060795 2.708157 0.000000 3.687162 3.496242 3.314647 2.169323 4.426400 2.183568 1.101414 2.609393 2.385699 2.516215 1.760786 0.000000 2.189668 2.937023 2.984813 4.377871 3.028772 4.274682 4.869618 5.073994 4.835458 5.137945 5.193397 5.875329 0.000000 2.885505 3.819193 3.253640 5.085491 4.031953 4.563135 5.451317 5.961757 5.292331 5.253837 5.981872 6.326182 1.517617 0.000000 2.884020 3.875813 3.197277 5.147226 4.173912 4.433729 5.250125 5.821361 5.784702 5.101533 5.354389 6.293896 1.517049 2.266138 0.000000 2.640498 2.898454 3.727576 4.434654 2.592810 4.914289 5.214381 4.951712 4.880564 5.877782 5.495370 6.219755 1.088549 2.329531 2.328876 0.000000 3.543768 4.473470 3.944514 5.851628 4.591564 5.276183 6.148860 6.601405 6.273076 5.944283 6.449515 7.133341 1.571959 1.465659 1.465447 2.290992 0.000000 3.567188 4.263025 4.059926 5.523064 4.289172 5.303940 6.082592 6.381725 5.546871 6.019258 6.716638 6.885042 2.257130 1.093956 3.262775 2.685092 2.202175 0.000000 2.730207 3.860250 2.645273 4.876346 4.342965 3.874254 4.975589 5.860093 5.044108 4.413753 5.573208 5.766190 2.192402 1.105124 2.593921 3.155445 2.220650 1.857497 0.000000 2.725751 3.917688 2.567599 4.942458 4.482239 3.706799 4.734997 5.703985 5.591023 4.215277 4.838033 5.725281 2.191049 2.593347 1.106010 3.154084 2.221458 3.684992 2.429094 0.000000 3.565175 4.356420 3.976574 5.627551 4.532727 5.097828 5.747723 6.138913 6.388004 5.772860 5.658996 6.830356 2.256933 3.263024 1.093918 2.684818 2.202161 4.170009 3.685558 1.858369 0.000000 4.496014 5.281261 5.009722 6.733573 5.217598 6.341934 7.144245 7.412516 7.141874 7.030412 7.413343 8.144065 2.356697 2.292123 2.292046 2.681750 1.090094 2.634818 3.184308 3.185634 2.635077 0.000000 C10H12 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;17;5;8;9;10;11;12;16;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3264,.2242,.0202;1.0231,1.3395,-.1171;.6308,-1.0408,.2532;2.5274,1.0657,.0524;.649,2.3616,-.21;1.9069,-1.4462,.2187;2.9422,-.3963,-.2149;3.1058,1.7352,-.6031;2.7919,1.3484,1.0901;2.2519,-2.4737,.3835;3.1124,-.5355,-1.3009;3.9144,-.5886,.2658;-1.8218,.6106,-.1555;-2.3242,-.0052,1.1374;-2.2368,-.5301,-1.0654;-1.8417,1.6691,-.4089;-3.1984,-.138,-.0315;-2.645,.6586,1.9456;-1.7209,-.8756,1.4531;-1.6245,-1.4377,-.9081;-2.4842,-.3082,-2.1076;-4.1633,.3455,-.1849; 3.2831952 0.7601269 0.6963563 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -387.616198035429 -387.616198035 1 0.0000 3.829922419128e+02 -1.854235354202e+03 6.042174153610e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221131798 LenY= 3221087257 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6599 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824575301. 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= 20100 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.71D-14 1.45D-09 XBig12= 1.57D+02 4.05D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.71D-14 1.45D-09 XBig12= 2.09D+01 5.80D-01. 66 vectors produced by pass 2 Test12= 1.71D-14 1.45D-09 XBig12= 4.27D-01 6.89D-02. 66 vectors produced by pass 3 Test12= 1.71D-14 1.45D-09 XBig12= 3.71D-03 5.27D-03. 66 vectors produced by pass 4 Test12= 1.71D-14 1.45D-09 XBig12= 2.78D-05 5.18D-04. 66 vectors produced by pass 5 Test12= 1.71D-14 1.45D-09 XBig12= 1.42D-07 3.05D-05. 60 vectors produced by pass 6 Test12= 1.71D-14 1.45D-09 XBig12= 6.61D-10 1.92D-06. 15 vectors produced by pass 7 Test12= 1.71D-14 1.45D-09 XBig12= 2.78D-12 1.58D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.45D-09 XBig12= 3.43D-14 4.52D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.45D-09 XBig12= 7.30D-16 6.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 477 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.17 Bohr**3. 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