Gaussian 16 GINC-N7637 ZW519 H-TS-benzyne-fo_tight_redo ES64L-G16RevC.02 1-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 38 38 204 (5D, 7F) def2SVP 57 57 57 C1[X(C11H10)] C1[X(C11H10)] C1[X(C11H10)] 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;11;12;13;14;15;5;8;9;10;16;17;18;19;20;21/rA:21nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.6669,-.0781,.0001;1.1669,1.2088,0;1.2466,-1.215,0;2.5703,1.2036,0;.579,2.1282,.0001;2.6469,-1.2462,0;3.294,-.001,0;3.1056,2.1565,0;3.236,-2.169,0;4.387,.0383,-.0001;-1.4615,.0338,0;-2.3717,1.2519,.0002;-2.1935,-.6834,-1.1225;-2.1936,-.6837,1.1222;-3.0165,-.1129,-.0001;-2.4242,1.8372,-.9225;-2.4243,1.8369,.923;-2.2333,-.1791,-2.0921;-2.0603,-1.7681,-1.1674;-2.0604,-1.7685,1.1669;-2.2336,-.1797,2.092; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9697241.1.houk_pod_gold.q/Gau-32587.inp" -scrdir="/work/9697241.1.houk_pod_gold.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 H-TS-benzyne-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 1 12 12 1 1 1 12 12 12 12 12 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 0 0 0 0 0 1 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 (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 6 6 7 11 11 11 11 12 12 12 13 13 13 14 14 14 2 3 11 4 5 6 7 8 7 9 10 12 13 14 15 15 16 17 15 18 19 15 20 21 1.3806 1.2761 2.1313 1.4034 1.0913 1.4007 1.4052 1.093 1.4033 1.0949 1.0937 1.5206 1.5199 1.5199 1.5619 1.5095 1.0939 1.0939 1.5042 1.0937 1.0938 1.5042 1.0938 1.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 12 12 13 11 11 15 15 16 11 11 15 15 18 11 11 15 15 20 12 12 13 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 13 14 13 14 14 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 13 14 14 131.7504 108.2251 120.0245 111.0217 126.1698 122.8085 118.2926 121.209 119.115 119.6759 116.1823 123.8293 119.9884 121.5439 118.9399 119.5162 129.7777 117.1419 117.146 95.1483 95.1484 95.1947 117.209 117.2088 117.5902 117.5903 115.0321 117.0511 116.0806 117.8266 118.2561 115.1647 116.0802 117.0509 118.2562 117.8269 115.1648 96.2749 96.2754 96.5189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 1 1 11 11 15 15 18 18 -1 -2 179.2108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.0886 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 3 3 11 11 2 11 2 2 2 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 1 1 13 13 14 14 1 1 12 12 14 14 1 1 12 12 13 13 16 16 17 17 18 18 19 19 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 2 3 3 11 11 11 11 11 11 4 4 4 4 6 6 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 4 5 4 5 6 6 12 13 14 12 13 14 7 8 7 8 7 9 6 10 6 10 4 10 4 10 16 17 16 17 16 17 18 19 18 19 18 19 20 21 20 21 20 21 13 14 13 14 12 14 12 14 12 13 12 13 -0.0002 179.9999 -179.9978 0.0023 0.0002 179.9975 -0.0071 123.91 -123.93 179.9949 -56.0879 56.0721 0.0001 -180.0 -180.0 0.0 -0.0001 -179.9999 0.0 179.9998 -179.9999 -0.0001 0.0 -179.9999 179.9999 0.0 71.5285 -71.5345 -60.6161 156.3209 -156.3203 60.6167 -79.3193 62.0817 60.8631 -157.7359 156.5251 -62.0739 -62.0786 79.3217 157.7359 -60.8638 62.0739 -156.5257 59.2183 156.5144 -156.5141 -59.2181 -59.0414 -156.1209 154.9055 57.826 -154.9048 -57.8258 59.0413 156.1203 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 215 A 204 A 345 215 528.1115017842 21 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 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01331 0.00046 0.00356 0.00414 0.00825 0.01489 0.01861 0.01935 0.02432 0.02630 0.02720 0.02729 0.02776 0.03021 0.03158 0.03220 0.03290 0.03649 0.03745 0.03792 0.04109 0.05362 0.05751 0.05774 0.07087 0.07981 0.10189 0.10552 0.11239 0.11916 0.12127 0.12527 0.13836 0.14009 0.15845 0.15916 0.19114 0.20169 0.27580 0.27878 0.29442 0.30454 0.35567 0.36027 0.36055 0.36102 0.36139 0.36199 0.36226 0.36280 0.36367 0.36588 0.41776 0.42306 0.49835 0.51766 0.72809 9.801187639e-17 0.00000000e+00 Linear search 1 2 0.00000432 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 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 2.60893 2.41155 4.02751 2.65206 2.06232 2.64696 2.65552 2.06551 2.65182 2.06901 2.06681 2.87361 2.87227 2.87227 2.95164 2.85249 2.06726 2.06726 2.84244 2.06670 2.06707 2.84244 2.06707 2.06670 2.29948 1.88891 2.09480 1.93770 2.20207 2.14341 2.06458 2.11550 2.07895 2.08874 2.02778 2.16122 2.09419 2.12134 2.07589 2.08595 2.26514 2.04451 2.04451 1.66064 1.66064 1.66145 2.04568 2.04568 2.05234 2.05234 2.00769 2.04292 2.02598 2.05647 2.06396 2.01001 2.02598 2.04292 2.06396 2.05647 2.01001 1.68032 1.68032 1.68458 3.12785 2.98597 -0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -0.00002 2.16282 -2.16287 3.14157 -0.97877 0.97872 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 1.24845 -1.24846 -1.05796 2.72831 -2.72831 1.05796 -1.38447 1.08342 1.06228 -2.75302 2.73188 -1.08341 -1.08341 1.38448 2.75302 -1.06228 1.08341 -2.73188 1.03354 2.73169 -2.73169 -1.03354 -1.03046 -2.72481 2.70360 1.00924 -2.70360 -1.00924 1.03046 2.72482 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.60893 2.41155 4.02751 2.65206 2.06232 2.64696 2.65552 2.06551 2.65182 2.06901 2.06681 2.87361 2.87227 2.87227 2.95164 2.85249 2.06726 2.06726 2.84244 2.06670 2.06707 2.84244 2.06707 2.06670 2.29948 1.88891 2.09480 1.93770 2.20207 2.14341 2.06458 2.11550 2.07895 2.08874 2.02778 2.16122 2.09419 2.12134 2.07589 2.08595 2.26514 2.04451 2.04451 1.66064 1.66064 1.66145 2.04568 2.04568 2.05234 2.05234 2.00769 2.04292 2.02598 2.05647 2.06396 2.01001 2.02598 2.04292 2.06396 2.05647 2.01001 1.68032 1.68032 1.68458 3.12785 2.98597 -0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -0.00002 2.16283 -2.16287 3.14158 -0.97877 0.97873 0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 3.14159 0.00000 1.24845 -1.24846 -1.05796 2.72831 -2.72831 1.05796 -1.38448 1.08342 1.06228 -2.75302 2.73188 -1.08341 -1.08342 1.38448 2.75302 -1.06228 1.08341 -2.73188 1.03354 2.73169 -2.73169 -1.03354 -1.03046 -2.72482 2.70360 1.00924 -2.70360 -1.00924 1.03046 2.72482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000019 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.023111e-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 6 6 7 11 11 11 11 12 12 12 13 13 13 14 14 14 2 3 11 4 5 6 7 8 7 9 10 12 13 14 15 15 16 17 15 18 19 15 20 21 1.3806 1.2761 2.1313 1.4034 1.0913 1.4007 1.4052 1.093 1.4033 1.0949 1.0937 1.5207 1.5199 1.5199 1.5619 1.5095 1.0939 1.0939 1.5042 1.0937 1.0938 1.5042 1.0938 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 12 12 13 11 11 15 15 16 11 11 15 15 18 11 11 15 15 20 12 12 13 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 13 14 13 14 14 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 13 14 14 131.7503 108.2265 120.0232 111.0221 126.1695 122.8084 118.2919 121.2089 119.1151 119.676 116.1831 123.8288 119.9882 121.5437 118.94 119.5163 129.7828 117.1417 117.1419 95.1477 95.1477 95.1943 117.2087 117.2087 117.5903 117.5903 115.0323 117.0507 116.0799 117.8269 118.2564 115.1649 116.0799 117.0508 118.2564 117.8269 115.1649 96.2753 96.2753 96.5195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 1 11 15 18 -1 179.2124 -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 3 3 11 11 2 11 2 2 2 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 1 1 13 13 14 14 1 1 12 12 14 14 1 1 12 12 13 13 16 16 17 17 18 18 19 19 20 20 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 2 3 3 11 11 11 11 11 11 4 4 4 4 6 6 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 4 5 4 5 6 6 12 13 14 12 13 14 7 8 7 8 7 9 6 10 6 10 4 10 4 10 16 17 16 17 16 17 18 19 18 19 18 19 20 21 20 21 20 21 13 14 13 14 12 14 12 14 12 13 12 0.0 180.0 -179.9999 0.0001 0.0001 179.9999 -0.0014 123.9203 -123.9235 179.9987 -56.0796 56.0766 0.0 -180.0 180.0 0.0 0.0 180.0 0.0 180.0 -180.0 0.0 0.0 -180.0 180.0 0.0 71.5311 -71.5315 -60.6169 156.3205 -156.3205 60.6169 -79.3246 62.0753 60.8639 -157.7362 156.5252 -62.0749 -62.0751 79.3248 157.7363 -60.8639 62.075 -156.5252 59.2176 156.5143 -156.5143 -59.2177 -59.0408 -156.1204 154.9048 57.8252 -154.9048 -57.8252 59.0409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0112698791 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;11;12;13;14;15;5;8;9;10;16;17;18;19;20;21/rA:21nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.6669,-.0781,.0001;1.1669,1.2088,0;1.2466,-1.215,0;2.5703,1.2036,0;.579,2.1282,.0001;2.6469,-1.2462,0;3.294,-.001,0;3.1057,2.1565,0;3.236,-2.169,0;4.387,.0383,-.0001;-1.4615,.0338,0;-2.3717,1.2519,.0002;-2.1935,-.6834,-1.1225;-2.1936,-.6837,1.1222;-3.0165,-.1129,-.0001;-2.4242,1.8372,-.9226;-2.4243,1.8369,.923;-2.2333,-.1791,-2.0921;-2.0603,-1.7681,-1.1674;-2.0604,-1.7685,1.1669;-2.2336,-.1797,2.092; 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2.9351439 0.6600842 0.5940209 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= 215 215 215 215 215 MxSgAt= 21 MxSgA2= 21. 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= 215 215 215 215 215 MxSgAt= 21 MxSgA2= 21. 1 -0.0000 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 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. 6301 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=891308985. 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= 20910 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.91D-14 1.52D-09 XBig12= 2.36D+02 7.37D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.91D-14 1.52D-09 XBig12= 3.94D+01 1.68D+00. 63 vectors produced by pass 2 Test12= 1.91D-14 1.52D-09 XBig12= 9.40D-01 1.04D-01. 63 vectors produced by pass 3 Test12= 1.91D-14 1.52D-09 XBig12= 1.12D-02 1.19D-02. 63 vectors produced by pass 4 Test12= 1.91D-14 1.52D-09 XBig12= 9.25D-05 7.83D-04. 63 vectors produced by pass 5 Test12= 1.91D-14 1.52D-09 XBig12= 4.97D-07 6.73D-05. 58 vectors produced by pass 6 Test12= 1.91D-14 1.52D-09 XBig12= 2.20D-09 4.54D-06. 23 vectors produced by pass 7 Test12= 1.91D-14 1.52D-09 XBig12= 8.85D-12 2.76D-07. 3 vectors produced by pass 8 Test12= 1.91D-14 1.52D-09 XBig12= 3.83D-14 4.59D-08. 2 vectors produced by pass 9 Test12= 1.91D-14 1.52D-09 XBig12= 4.06D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 464 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.853 12.084 115.662 -0.001 0.000 72.899 193.706 21.167 154.106 0.000 0.000 86.588 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C H C C H H H C C C C C H H H H H H 13 13 13 13 1 13 13 1 1 1 13 13 13 13 13 1 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 -0.00003 0.00001 0.00010 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1 2 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2.0E-4 -2.0E-4 1.0E-4 1.0 -0.4298 0.9029 -1.0E-4 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 7 C 13 -0.379 0.9254 1.0E-4 1.0E-4 -0.0 1.0 0.9254 0.379 -1.0E-4 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 8 H 1 1.0E-4 1.0 -5.0E-4 -0.0 5.0E-4 1.0 1.0 -1.0E-4 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 9 H 1 0.6361 0.7716 0.0 -0.0 0.0 1.0 0.7716 -0.6361 1.0E-4 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 10 H 1 -0.0566 0.9984 -0.0019 -4.0E-4 0.0019 1.0 0.9984 0.0566 3.0E-4 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 11 C 13 0.0219 0.9998 -5.0E-4 1.0E-4 5.0E-4 1.0 0.9998 -0.0219 -1.0E-4 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 12 C 13 0.9993 -0.0307 -0.0196 0.0175 -0.0687 0.9975 0.032 0.9972 0.0681 -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 0.9993 -0.0311 0.0191 -0.0169 0.0687 0.9975 0.0323 0.9972 -0.0682 -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 1.0 0.0035 0.0 -0.0035 1.0 5.0E-4 -0.0 -5.0E-4 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 15 C 13 -0.3564 0.816 0.4552 -0.4574 -0.5772 0.6765 0.8147 0.0329 0.5789 -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 -0.3562 0.8159 -0.4555 0.4573 0.5773 0.6765 0.8149 0.0327 -0.5787 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 17 H 1 -0.1749 0.3438 0.9226 0.9464 -0.1998 0.2539 0.2716 0.9175 -0.2905 -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 0.1374 0.9681 -0.2097 -0.5785 0.2503 0.7763 0.804 0.0147 0.5944 -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 0.1373 0.9682 0.2093 0.5784 -0.2499 0.7765 0.8041 0.0144 -0.5943 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 20 H 1 7.03677585e-01 6.73713290e-01 2.04721108e-05 1.79852537e+02 1.20839457e+01 1.15662048e+02 -5.82713292e-04 1.71792333e-04 7.28994262e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 1 6 6 1 1 1 6 6 6 6 6 1 1 1 1 1 1 -0.000001426 0.000001791 -0.000000049 0.000002594 0.000000502 0.000000085 0.000001043 -0.000002268 -0.000000406 -0.000001556 0.000000262 0.000000002 -0.000000212 -0.000000046 0.000000019 0.000000263 0.000002464 0.000000424 0.000000904 0.000000505 -0.000000059 -0.000000167 0.000001041 0.000000065 0.000000518 0.000000626 0.000000072 -0.000000483 0.000001163 -0.000000060 0.000002779 -0.000000054 0.000000872 -0.000002285 -0.000000213 0.000001271 -0.000002756 -0.000000517 -0.000001486 0.000000849 0.000000495 0.000000092 -0.000001173 -0.000001771 -0.000001551 -0.000000061 -0.000001045 0.000000094 -0.000000294 -0.000000852 -0.000000158 0.000000490 -0.000000686 0.000000491 0.000000600 -0.000000673 0.000000120 0.000000365 -0.000000427 -0.000000039 0.000000008 -0.000000295 0.000000200 0.000002779 0.000001050 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -424.325327853262 -424.378107446208 -0.052779592946 -424.445497189214 -0.067389743007 -424.456098150679 -0.010600961465 -424.458742304072 -0.002644153392 -424.460800109969 -0.002057805897 -424.461690538019 -0.000890428051 -424.462506993358 -0.000816455339 -424.463186192075 -0.000679198717 -424.463524203741 -0.000338011665 -424.463703598692 -0.000179394951 -424.463874198112 -0.000170599421 -424.464022390285 -0.000148192173 -424.464128922504 -0.000106532219 -424.464158472048 -0.000029549544 -424.464172008787 -0.000013536739 -424.464176506322 -0.000004497535 -424.464180057775 -0.000003551453 -424.464181741458 -0.000001683683 -424.464182097696 -0.000000356238 -424.464182161904 -0.000000064208 -424.464182163602 -0.000000001699 -424.464182191736 -0.000000028133 -424.464182191889 -0.000000000153 -424.464182192225 -0.000000000336 -424.464182192255 -0.000000000030 -424.464182192258 -0.000000000003 -424.464182192264 -0.000000000006 -424.464182192258 0.000000000006 -424.464182192 29 0.0000 4.196610951595e+02 -2.036936683205e+03 6.647104867569e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127510 LenY= 3221080844 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 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. 6301 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=891308985. 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= 20910 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.91D-14 1.52D-09 XBig12= 2.36D+02 7.37D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.91D-14 1.52D-09 XBig12= 3.94D+01 1.68D+00. 63 vectors produced by pass 2 Test12= 1.91D-14 1.52D-09 XBig12= 9.40D-01 1.04D-01. 63 vectors produced by pass 3 Test12= 1.91D-14 1.52D-09 XBig12= 1.12D-02 1.19D-02. 63 vectors produced by pass 4 Test12= 1.91D-14 1.52D-09 XBig12= 9.25D-05 7.83D-04. 63 vectors produced by pass 5 Test12= 1.91D-14 1.52D-09 XBig12= 4.97D-07 6.73D-05. 58 vectors produced by pass 6 Test12= 1.91D-14 1.52D-09 XBig12= 2.20D-09 4.54D-06. 22 vectors produced by pass 7 Test12= 1.91D-14 1.52D-09 XBig12= 8.94D-12 4.88D-07. 4 vectors produced by pass 8 Test12= 1.91D-14 1.52D-09 XBig12= 4.49D-14 3.82D-08. 2 vectors produced by pass 9 Test12= 1.91D-14 1.52D-09 XBig12= 3.94D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.19D-15 Solved reduced A of dimension 464 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.80 Bohr**3. 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-1.2042 -0.5673 -0.0000 -0.0002 -41.1254 9.7292 0.0000 4.3987 3.9535 -0.0010 16.5124 1.0676 -0.0005 0.0009 -2111.6594 -427.3064 -189.5657 11.1177 -0.0080 -8.6774 0.0074 -0.0069 0.0102 -385.6683 -383.1792 -108.9177 0.0003 -0.0007 2.1790 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -424.4641822 0. 0. 0. 2.191E-9 3.9E-7 0.1707851 0.1799265 -424.2842557 -424.2833115 -424.3298683 C01 [X(C11H10)] -0.7037967 0.6737466 0.0000443 1.2566129 0.1633199 0.0000218 -1.2223873 0.3927683 0.000018 -0.0000812 0.0000277 0.0234864 -0.1362125 -0.1551458 -0.0000126 0.1563914 0.2015401 0.0000237 0.0000098 0.0000218 -0.1031009 -0.3686855 -0.256784 -0.0000199 1.7606648 -1.0582666 -0.0000529 0.0001289 -0.0000686 -0.1587364 -0.0272521 0.0614221 0.0000052 -0.1382701 -0.0125902 0.000009 -0.0000098 0.0000109 -0.1528006 0.0240799 0.1177397 0.0000084 0.0503076 -0.0234114 -0.0000097 0.0000036 -0.0000093 0.1090073 0.4551517 -0.147502 -0.0000077 -0.7830152 0.4574973 0.0000365 -0.0000547 0.0000416 -0.1111414 -0.1012505 0.0405564 0.0000023 0.1322017 -0.0889648 0.0000031 0.0000098 0.0000022 -0.1155788 -0.0023822 -0.0863402 -0.0000071 -0.0615779 -0.0374757 -0.0000133 -0.0000049 -0.0000133 0.1368177 -0.0438506 0.0865565 0.0000056 0.1451736 -0.0686277 -0.0000111 0.0000099 -0.0000115 0.0906353 -0.1515685 0.0043144 -0.0000011 -0.0820648 0.0894258 -0.0000032 -0.0000075 -0.0000026 0.1254732 -1.4603544 0.111706 -0.0000036 -0.1408745 -0.120255 0.0000019 -0.0000279 0.000004 -0.1463493 0.5093412 -0.104411 -0.0000047 -0.1905138 0.1716101 0.0000124 -0.0000139 0.0000143 0.0250613 0.5448226 -0.0305914 0.0344199 0.1856412 0.0173298 0.0666663 0.2098869 0.0267136 0.1445353 0.544822 -0.0305841 -0.034416 0.1856852 0.0173474 -0.0666876 -0.2098418 -0.0267402 0.1445119 -1.5859478 0.1179957 -0.0000065 -0.0441721 0.0261505 0. -0.0000184 0.0000021 0.0126045 0.0944678 0.0025215 0.0031184 0.0234118 0.0117537 0.0176399 -0.0045871 0.0656124 -0.0233767 0.0944682 0.0025238 -0.003115 0.0234121 0.0117712 -0.0176323 0.0045944 -0.0656051 -0.0233934 0.0860586 0.0071822 0.0001329 -0.0039473 0.0297063 0.0667153 -0.0203024 0.0140838 -0.0318465 0.0908107 0.0441671 0.009333 0.0039443 -0.0235165 -0.0269147 -0.0210376 0.028808 0.0430268 0.0908107 0.0441696 -0.0093244 0.0039395 -0.0235156 0.0269007 0.0210396 -0.0288194 0.0430265 0.086058 0.0071837 -0.0001287 -0.00395 0.0297231 -0.0667021 0.0203043 -0.0140723 -0.0318623 179.8533346|-12.0838621|115.6618614|-0.0002452|0.0030803|72.8994861 0.000000034 0.000000175 0.000000001 -0.000000283 0.000000311 0.000000001 0.000000324 0.000000331 -0.000000003 -0.000000279 0.000000649 0.000000001 -0.000000500 0.000000164 -0.000000001 0.000000326 0.000000667 -0.000000000 0.000000022 0.000000827 0.000000003 -0.000000509 0.000000785 0.000000002 0.000000549 0.000000815 -0.000000001 0.000000007 0.000001096 0.000000003 0.000000013 -0.000000339 -0.000000010 -0.000000286 -0.000000560 -0.000000001 0.000000189 -0.000000518 -0.000000007 0.000000186 -0.000000515 0.000000003 0.000000040 -0.000000718 0.000000003 -0.000000431 -0.000000572 0.000000002 -0.000000432 -0.000000574 0.000000002 0.000000061 -0.000000529 0.000000002 0.000000454 -0.000000487 0.000000000 0.000000451 -0.000000486 -0.000000000 0.000000064 -0.000000524 0.000000001 132.1177 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;5;8;9;10;16;17;18;19;20;21/rA:21nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.6669,-.078,0;1.1669,1.2088,.0001;1.2465,-1.2149,-.0001;2.5703,1.2036,.0001;.579,2.1283,.0002;2.6469,-1.2462,-.0001;3.294,-.001,0;3.1057,2.1565,.0002;3.236,-2.1691,-.0002;4.387,.0382,0;-1.4615,.0338,0;-2.3718,1.2519,.0001;-2.1935,-.6834,-1.1224;-2.1935,-.6836,1.1223;-3.0165,-.113,0;-2.4244,1.8372,-.9226;-2.4244,1.837,.9229;-2.2334,-.1792,-2.0921;-2.0602,-1.7682,-1.1674;-2.0602,-1.7684,1.167;-2.2335,-.1796,2.092; Gaussian 16 GINC-N7637 ZW519 H-TS-benzyne-fo_tight_redo ES64L-G16RevC.02 57 C1[X(C11H10)] 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;5;8;9;10;16;17;18;19;20;21/rA:21nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.6669,-.078,0;1.1669,1.2088,.0001;1.2465,-1.2149,-.0001;2.5703,1.2036,.0001;.579,2.1283,.0002;2.6469,-1.2462,-.0001;3.294,-.001,0;3.1057,2.1565,.0002;3.236,-2.1691,-.0002;4.387,.0382,0;-1.4615,.0338,0;-2.3718,1.2519,.0001;-2.1935,-.6834,-1.1224;-2.1935,-.6836,1.1223;-3.0165,-.113,0;-2.4244,1.8372,-.9226;-2.4244,1.837,.923;-2.2334,-.1792,-2.0921;-2.0602,-1.7682,-1.1674;-2.0602,-1.7684,1.167;-2.2335,-.1796,2.092; H-TS-benzyne-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 12 12 12 12 1 12 12 1 1 1 12 12 12 12 12 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 0 0 0 0 0 1 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 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/9697241.1.houk_pod_gold.q/Gau-32588.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 6 6 7 11 11 11 11 12 12 12 13 13 13 14 14 14 2 3 11 4 5 6 7 8 7 9 10 12 13 14 15 15 16 17 15 18 19 15 20 21 1.3806 1.2761 2.1313 1.4034 1.0913 1.4007 1.4052 1.093 1.4033 1.0949 1.0937 1.5207 1.5199 1.5199 1.5619 1.5095 1.0939 1.0939 1.5042 1.0937 1.0938 1.5042 1.0938 1.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 12 12 13 11 11 15 15 16 11 11 15 15 18 11 11 15 15 20 12 12 13 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 13 14 13 14 14 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 13 14 14 131.7503 108.2265 120.0232 111.0221 126.1695 122.8084 118.2919 121.2089 119.1151 119.676 116.1831 123.8288 119.9882 121.5437 118.94 119.5163 129.7828 117.1417 117.1419 95.1477 95.1477 95.1943 117.2087 117.2087 117.5903 117.5903 115.0323 117.0507 116.0799 117.8269 118.2564 115.1649 116.0799 117.0508 118.2564 117.8269 115.1649 96.2753 96.2753 96.5195 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 1 1 11 11 15 15 18 18 -1 -2 179.2124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.0833 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 3 3 11 11 2 11 2 2 2 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 1 1 13 13 14 14 1 1 12 12 14 14 1 1 12 12 13 13 16 16 17 17 18 18 19 19 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 2 3 3 11 11 11 11 11 11 4 4 4 4 6 6 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 4 5 4 5 6 6 12 13 14 12 13 14 7 8 7 8 7 9 6 10 6 10 4 10 4 10 16 17 16 17 16 17 18 19 18 19 18 19 20 21 20 21 20 21 13 14 13 14 12 14 12 14 12 13 12 13 0.0 180.0 -179.9999 0.0001 0.0001 179.9999 -0.0014 123.9203 -123.9235 179.9987 -56.0796 56.0766 0.0 -180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 -180.0 -180.0 0.0 71.5311 -71.5315 -60.6169 156.3205 -156.3205 60.6169 -79.3246 62.0753 60.8639 -157.7362 156.5252 -62.0749 -62.0751 79.3248 157.7363 -60.8639 62.075 -156.5252 59.2176 156.5143 -156.5143 -59.2177 -59.0408 -156.1204 154.9048 57.8252 -154.9048 -57.8252 59.0409 156.1204 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01331 0.00046 0.00356 0.00414 0.00825 0.01489 0.01861 0.01935 0.02432 0.02630 0.02720 0.02729 0.02776 0.03021 0.03158 0.03220 0.03290 0.03649 0.03745 0.03792 0.04109 0.05362 0.05751 0.05774 0.07087 0.07981 0.10189 0.10552 0.11239 0.11916 0.12127 0.12527 0.13836 0.14009 0.15845 0.15916 0.19114 0.20169 0.27580 0.27878 0.29442 0.30454 0.35567 0.36027 0.36055 0.36102 0.36139 0.36199 0.36226 0.36280 0.36367 0.36588 0.41776 0.42306 0.49835 0.51766 0.72809 R3 A2 R2 A11 A7 1 -0.96998 0.07830 0.07539 0.07113 -0.05811 A4 D43 D38 A3 R15 Angle between quadratic step and forces= 90.00 degrees. 1 2 0.00000432 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 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 2.60893 2.41155 4.02751 2.65206 2.06232 2.64696 2.65552 2.06551 2.65182 2.06901 2.06681 2.87361 2.87227 2.87227 2.95164 2.85249 2.06726 2.06726 2.84244 2.06670 2.06707 2.84244 2.06707 2.06670 2.29948 1.88891 2.09480 1.93770 2.20207 2.14341 2.06458 2.11550 2.07895 2.08874 2.02778 2.16122 2.09419 2.12134 2.07589 2.08595 2.26514 2.04451 2.04451 1.66064 1.66064 1.66145 2.04568 2.04568 2.05234 2.05234 2.00769 2.04292 2.02598 2.05647 2.06396 2.01001 2.02598 2.04292 2.06396 2.05647 2.01001 1.68032 1.68032 1.68458 3.12785 2.98597 -0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -0.00002 2.16282 -2.16287 3.14157 -0.97877 0.97872 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 1.24845 -1.24846 -1.05796 2.72831 -2.72831 1.05796 -1.38447 1.08342 1.06228 -2.75302 2.73188 -1.08341 -1.08341 1.38448 2.75302 -1.06228 1.08341 -2.73188 1.03354 2.73169 -2.73169 -1.03354 -1.03046 -2.72481 2.70360 1.00924 -2.70360 -1.00924 1.03046 2.72482 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 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 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.60893 2.41155 4.02751 2.65206 2.06232 2.64696 2.65552 2.06551 2.65182 2.06901 2.06681 2.87361 2.87227 2.87227 2.95164 2.85249 2.06726 2.06726 2.84244 2.06670 2.06707 2.84244 2.06707 2.06670 2.29948 1.88891 2.09480 1.93770 2.20207 2.14341 2.06458 2.11550 2.07895 2.08874 2.02778 2.16122 2.09419 2.12134 2.07589 2.08595 2.26514 2.04451 2.04451 1.66064 1.66064 1.66145 2.04568 2.04568 2.05234 2.05234 2.00769 2.04292 2.02598 2.05647 2.06396 2.01001 2.02598 2.04292 2.06396 2.05647 2.01001 1.68032 1.68032 1.68458 3.12785 2.98597 -0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -0.00002 2.16283 -2.16287 3.14158 -0.97877 0.97873 0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 3.14159 0.00000 1.24845 -1.24846 -1.05796 2.72831 -2.72831 1.05796 -1.38448 1.08342 1.06228 -2.75302 2.73188 -1.08341 -1.08342 1.38448 2.75302 -1.06228 1.08341 -2.73188 1.03354 2.73169 -2.73169 -1.03354 -1.03046 -2.72482 2.70360 1.00924 -2.70360 -1.00924 1.03046 2.72482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000019 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.993793e-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 6 6 7 11 11 11 11 12 12 12 13 13 13 14 14 14 2 3 11 4 5 6 7 8 7 9 10 12 13 14 15 15 16 17 15 18 19 15 20 21 1.3806 1.2761 2.1313 1.4034 1.0913 1.4007 1.4052 1.093 1.4033 1.0949 1.0937 1.5207 1.5199 1.5199 1.5619 1.5095 1.0939 1.0939 1.5042 1.0937 1.0938 1.5042 1.0938 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 12 12 13 11 11 15 15 16 11 11 15 15 18 11 11 15 15 20 12 12 13 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 13 14 13 14 14 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 13 14 14 131.7503 108.2265 120.0232 111.0221 126.1695 122.8084 118.2919 121.2089 119.1151 119.676 116.1831 123.8288 119.9882 121.5437 118.94 119.5163 129.7828 117.1417 117.1419 95.1477 95.1477 95.1943 117.2087 117.2087 117.5903 117.5903 115.0323 117.0507 116.0799 117.8269 118.2564 115.1649 116.0799 117.0508 118.2564 117.8269 115.1649 96.2753 96.2753 96.5195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 1 11 15 18 -1 179.2124 -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 3 3 11 11 2 11 2 2 2 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 1 1 13 13 14 14 1 1 12 12 14 14 1 1 12 12 13 13 16 16 17 17 18 18 19 19 20 20 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 2 3 3 11 11 11 11 11 11 4 4 4 4 6 6 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 4 5 4 5 6 6 12 13 14 12 13 14 7 8 7 8 7 9 6 10 6 10 4 10 4 10 16 17 16 17 16 17 18 19 18 19 18 19 20 21 20 21 20 21 13 14 13 14 12 14 12 14 12 13 12 0.0 180.0 -179.9999 0.0001 0.0001 179.9999 -0.0014 123.9203 -123.9235 179.9987 -56.0796 56.0766 0.0 -180.0 180.0 0.0 0.0 180.0 0.0 180.0 -180.0 0.0 0.0 -180.0 180.0 0.0 71.5311 -71.5315 -60.6169 156.3205 -156.3205 60.6169 -79.3246 62.0753 60.8639 -157.7362 156.5252 -62.0749 -62.0751 79.3248 157.7363 -60.8639 62.075 -156.5252 59.2176 156.5143 -156.5143 -59.2177 -59.0408 -156.1204 154.9048 57.8252 -154.9048 -57.8252 59.0409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 215 A 204 A 204 345 215 38 38 528.1121889921 21 21 21 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 -0.0112698958 0.000000 1.380588 0.000000 1.276138 2.425055 0.000000 2.294706 1.403408 2.757124 0.000000 2.208039 1.091330 3.409175 2.195512 0.000000 2.298898 2.866561 1.400710 2.450950 3.957616 0.000000 2.628240 2.447041 2.380294 1.405240 3.450318 1.403285 0.000000 3.307727 2.158004 3.850095 1.093019 2.526830 3.433473 2.165704 0.000000 3.312492 3.961172 2.206418 3.437695 5.052343 1.094872 2.168829 4.327518 0.000000 3.721930 3.426229 3.381277 2.158311 4.343816 2.162797 1.093707 2.475637 2.489365 0.000000 2.131266 2.879051 2.982032 4.198040 2.924064 4.303112 4.755565 5.036331 5.188306 5.848443 0.000000 3.316964 3.538991 4.379203 4.942363 3.078218 5.606014 5.802660 5.551701 6.568861 6.866892 1.520651 0.000000 3.131786 4.016600 3.657299 5.245464 4.105202 5.000554 5.642522 6.116124 5.739837 6.714423 1.519939 2.244404 0.000000 3.131789 4.016624 3.657286 5.245485 4.105236 5.000548 5.642530 6.116153 5.739823 6.714433 1.519939 2.244403 2.244711 0.000000 3.683516 4.387257 4.403105 5.739836 4.236846 5.775604 6.311454 6.529296 6.581827 7.405008 1.561939 1.509474 1.504154 1.504154 0.000000 3.751652 3.760795 4.862263 5.118568 3.155417 6.006276 6.076967 5.615620 6.995708 7.105059 2.242839 1.093948 2.538993 3.254119 2.237142 0.000000 3.751655 3.760816 4.862255 5.118586 3.155454 6.006272 6.076974 5.615646 6.995700 7.105067 2.242839 1.093948 3.254119 2.538993 2.237143 1.845584 0.000000 3.577548 4.226856 4.190367 5.418990 4.196657 5.415920 5.912776 6.191889 6.184652 6.946515 2.240141 2.538626 1.093651 3.253965 2.234804 2.338781 3.632094 0.000000 3.414125 4.543102 3.550059 5.624597 4.848802 4.877655 5.757859 6.591876 5.438054 6.796475 2.229020 3.252839 1.093844 2.537017 2.239824 3.631930 4.183201 1.846604 0.000000 3.414128 4.543123 3.550045 5.624617 4.848831 4.877648 5.757867 6.591903 5.438038 6.796484 2.229019 3.252839 2.537017 1.093844 2.239824 4.183201 3.631930 3.630050 2.334359 0.000000 3.577555 4.226898 4.190347 5.419029 4.196720 5.415910 5.912793 6.191943 6.184629 6.946533 2.240141 2.538626 3.253965 1.093651 2.234804 3.632094 2.338781 4.184154 3.630050 1.846604 0.000000 C11H10 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;15;5;8;9;10;16;17;18;19;20;21/rA:21nC0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.6669,-.078,0;-1.1669,1.2088,-.0001;-1.2465,-1.2149,.0001;-2.5703,1.2036,-.0001;-.579,2.1283,-.0002;-2.6469,-1.2462,.0001;-3.294,-.001,0;-3.1057,2.1565,-.0002;-3.236,-2.169,.0001;-4.387,.0382,0;1.4615,.0338,0;2.3718,1.2519,-.0001;2.1935,-.6834,1.1224;2.1935,-.6837,-1.1223;3.0165,-.113,0;2.4244,1.8371,.9226;2.4244,1.837,-.923;2.2334,-.1792,2.0921;2.0602,-1.7682,1.1674;2.0602,-1.7684,-1.167;2.2335,-.1796,-2.092; 2.9351439 0.6600842 0.5940209 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= 215 215 215 215 215 MxSgAt= 21 MxSgA2= 21. 1 open 1 1 1 -424.464182192266 -424.464182192 1 0.0000 4.196610950545e+02 -2.036936683275e+03 6.647104869318e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127510 LenY= 3221080844 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 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. 6301 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=891308985. 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= 20910 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.91D-14 1.52D-09 XBig12= 2.36D+02 7.37D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.91D-14 1.52D-09 XBig12= 3.94D+01 1.68D+00. 63 vectors produced by pass 2 Test12= 1.91D-14 1.52D-09 XBig12= 9.40D-01 1.04D-01. 63 vectors produced by pass 3 Test12= 1.91D-14 1.52D-09 XBig12= 1.12D-02 1.19D-02. 63 vectors produced by pass 4 Test12= 1.91D-14 1.52D-09 XBig12= 9.25D-05 7.83D-04. 63 vectors produced by pass 5 Test12= 1.91D-14 1.52D-09 XBig12= 4.97D-07 6.73D-05. 58 vectors produced by pass 6 Test12= 1.91D-14 1.52D-09 XBig12= 2.20D-09 4.54D-06. 22 vectors produced by pass 7 Test12= 1.91D-14 1.52D-09 XBig12= 8.94D-12 4.93D-07. 4 vectors produced by pass 8 Test12= 1.91D-14 1.52D-09 XBig12= 4.48D-14 3.80D-08. 2 vectors produced by pass 9 Test12= 1.91D-14 1.52D-09 XBig12= 3.95D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 464 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.80 Bohr**3. 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