Gaussian 16 GINC-N6003 ZW519 G-TS-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 45 45 248 (5D, 7F) def2SVP 78 78 78 C1[X(C11H16O)] C1[X(C11H16O)] C1[X(C11H16O)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svpInt=UltraFine 148.11710000000002 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1589,-.0696,-.3285;1.4721,-1.2161,.6479;3.0018,-1.2243,.4739;2.9957,-.1683,-.6173;3.0377,1.2863,-.195;1.5298,1.3591,.1038;.7901,-.2606,-1.3442;1.1029,-1.0063,1.6644;.9985,-2.1512,.3159;3.402,-2.1923,.1408;3.5644,-.9219,1.3731;3.3807,-.4414,-1.6072;3.6983,1.4915,.6642;3.3389,1.9525,-1.0158;.9901,2.1095,-.4911;1.2792,1.5354,1.1622;-.8469,.0348,-.0063;-1.5046,1.1615,.3876;-1.5123,-1.0413,-.5222;-2.9462,1.2063,-.0611;-1.117,1.8754,1.1186;-1.0741,-1.8258,-1.1453;-3.5588,-.1612,.2653;-3.0318,1.3992,-1.1453;-3.525,1.9856,.4561;-3.6038,-.292,1.3608;-4.5781,-.2599,-.1359;-2.8223,-1.25,-.2826; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9630258.1.houk_pod_xgold.q/Gau-7341.inp" -scrdir="/work/9630258.1.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 G-TS-cyclohexadiene-O-1-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 17 17 18 18 19 19 20 20 20 23 23 23 2 6 7 17 3 8 9 4 10 11 5 12 6 13 14 15 16 17 18 19 20 21 22 28 23 24 25 26 27 28 1.5381 1.5381 1.0974 2.0342 1.5397 1.1016 1.0995 1.5185 1.0991 1.1029 1.5153 1.0967 1.539 1.1031 1.0992 1.0993 1.1018 2.1348 1.3629 1.3663 1.5105 1.0928 1.0935 1.348 1.5335 1.1045 1.1 1.1042 1.0998 1.4241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 2 6 6 1 1 1 3 3 8 2 2 2 4 4 10 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 7 7 18 17 17 20 17 17 22 18 18 18 23 23 24 20 20 20 26 26 27 19 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 28 6 7 17 7 17 3 8 9 8 9 9 4 10 11 10 11 11 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 18 19 19 20 21 21 22 28 28 23 24 25 24 25 25 26 27 28 27 28 28 23 117.6986 121.7541 97.9573 120.1928 98.3699 97.7299 112.0604 110.7629 115.9936 112.9076 107.2368 94.2158 113.6246 114.4038 113.336 113.4048 107.6267 117.8556 118.2968 118.741 94.1486 114.3426 112.4157 115.2595 112.6321 107.7516 97.9177 111.3205 111.3339 114.0931 114.6406 107.3993 124.339 112.3339 131.7328 91.5957 121.683 113.5307 124.2152 121.1867 125.8002 121.8775 112.3161 106.9516 111.7584 112.5523 109.4944 108.7553 107.281 109.459 111.8774 113.1597 108.2687 108.1907 105.6799 116.9103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 6 6 1 1 1 8 8 8 9 9 9 2 2 10 10 11 11 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 1 1 7 7 19 19 1 1 7 7 18 18 17 17 17 21 21 21 17 22 18 18 18 24 24 24 25 25 25 20 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 20 20 20 20 20 20 20 20 20 23 23 23 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 28 28 23 23 23 23 23 23 23 23 23 28 28 28 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 18 19 18 19 4 10 11 4 10 11 4 10 11 5 12 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 20 21 22 28 22 28 22 28 23 24 25 23 24 25 23 23 26 27 28 26 27 28 26 27 28 19 19 19 -72.3953 49.7613 169.4691 100.7779 -137.0655 -17.3577 -176.2455 -54.0888 65.6189 78.4589 -161.7585 -41.9536 -94.8255 24.957 144.7619 -177.9332 -58.1506 61.6543 123.6291 -70.8323 3.9621 169.5007 -4.4747 -122.2349 113.6131 -123.6752 118.5645 -5.5875 111.9961 -5.7642 -129.9162 87.1762 -118.375 -154.8264 -0.3777 -31.7271 122.7216 -81.0923 39.0669 162.3385 124.5747 -115.2661 8.0055 -2.781 -120.4464 115.1166 -122.2001 120.1346 -4.3024 113.608 -4.0574 -128.4943 152.3062 -39.4287 114.5262 -77.2088 -11.9432 156.3218 -7.0475 171.9755 15.8244 -165.1526 158.9292 -22.0479 46.8928 -72.9282 166.2693 -121.7691 118.4098 -2.3927 14.0548 -166.8018 66.7198 -173.2713 -54.0274 -172.0149 -52.006 67.238 -55.0785 64.9304 -175.8257 25.1591 -96.3047 147.9126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 260 A 248 A 412 260 703.8352997667 28 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 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.15141 0.00041 0.00357 0.00384 0.00423 0.00453 0.00609 0.01057 0.01244 0.01406 0.01590 0.01814 0.01926 0.02214 0.03051 0.03340 0.03830 0.03939 0.03968 0.04345 0.04436 0.04513 0.04569 0.04752 0.04925 0.05626 0.05833 0.06118 0.06242 0.06410 0.06763 0.06963 0.07284 0.07555 0.08239 0.08507 0.09294 0.09621 0.10001 0.10718 0.11068 0.11082 0.12285 0.13252 0.13618 0.14762 0.19072 0.20422 0.22337 0.22483 0.23717 0.25591 0.25759 0.27177 0.28522 0.28596 0.29098 0.30396 0.30436 0.31885 0.33345 0.33356 0.33546 0.33684 0.33833 0.34011 0.34322 0.34335 0.34447 0.34489 0.34530 0.34938 0.35170 0.36196 0.36251 0.41407 0.44890 0.49521 1.910971381e-14 0.00000000e+00 Linear search 1 2 0.00000672 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.90664 2.90659 2.07372 3.84407 2.90953 2.08163 2.07780 2.86955 2.07700 2.08424 2.86344 2.07251 2.90828 2.08448 2.07720 2.07737 2.08214 4.03403 2.57538 2.58206 2.85443 2.06512 2.06638 2.54732 2.89797 2.08728 2.07863 2.08655 2.07836 2.69123 2.05425 2.12504 1.70970 2.09770 1.71687 1.70568 1.95595 1.93307 2.02455 1.97050 1.87166 1.64439 1.98323 1.99660 1.97821 1.97918 1.87842 2.05695 2.06464 2.07247 1.64320 1.99574 1.96195 2.01172 1.96573 1.88063 1.70899 1.94297 1.94308 1.99134 2.00082 1.87447 2.17011 1.96062 2.29884 1.59891 2.12378 1.98151 2.16792 2.11510 2.19567 2.12714 1.96027 1.86667 1.95056 1.96440 1.91106 1.89812 1.87240 1.91043 1.95260 1.97503 1.88964 1.88829 1.84445 2.04049 -1.26295 0.86922 2.95856 1.75951 -2.39151 -0.30217 -3.07549 -0.94332 1.14602 1.36981 -2.82270 -0.73172 -1.65459 0.43608 2.52706 -3.10504 -1.01437 1.07661 2.15833 -1.23560 0.06972 2.95897 -0.07875 -2.13424 1.98211 -2.15937 2.06833 -0.09850 1.95386 -0.10163 -2.26846 1.52202 -2.06551 -2.70155 -0.00590 -0.55307 2.14259 -1.41479 0.68248 2.83399 2.17478 -2.01114 0.14037 -0.04913 -2.10287 2.00849 -2.13350 2.09595 -0.07588 1.98213 -0.07161 -2.24344 2.65828 -0.68824 1.99888 -1.34764 -0.20848 2.72818 -0.12327 3.00150 0.27617 -2.88225 2.77362 -0.38479 0.81841 -1.27289 2.90190 -2.12518 2.06670 -0.04169 0.24537 -2.91097 1.16463 -3.02403 -0.94284 -3.00205 -0.90752 1.17366 -0.96114 1.13339 -3.06861 0.43898 -1.68100 2.58140 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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2.08655 2.07836 2.69123 2.05425 2.12504 1.70970 2.09770 1.71687 1.70568 1.95595 1.93307 2.02455 1.97050 1.87166 1.64439 1.98323 1.99660 1.97821 1.97918 1.87843 2.05695 2.06464 2.07247 1.64320 1.99574 1.96195 2.01172 1.96573 1.88063 1.70899 1.94297 1.94308 1.99134 2.00082 1.87447 2.17011 1.96062 2.29885 1.59891 2.12378 1.98151 2.16792 2.11510 2.19567 2.12714 1.96027 1.86667 1.95056 1.96440 1.91106 1.89812 1.87240 1.91043 1.95260 1.97503 1.88964 1.88829 1.84445 2.04049 -1.26295 0.86921 2.95855 1.75951 -2.39152 -0.30217 -3.07549 -0.94333 1.14601 1.36981 -2.82270 -0.73172 -1.65459 0.43608 2.52706 -3.10505 -1.01437 1.07661 2.15832 -1.23561 0.06971 2.95896 -0.07875 -2.13424 1.98212 -2.15936 2.06834 -0.09849 1.95387 -0.10162 -2.26845 1.52202 -2.06551 -2.70156 -0.00590 -0.55307 2.14258 -1.41479 0.68247 2.83398 2.17478 -2.01114 0.14037 -0.04913 -2.10286 2.00849 -2.13350 2.09595 -0.07588 1.98213 -0.07160 -2.24344 2.65828 -0.68824 1.99888 -1.34764 -0.20848 2.72818 -0.12327 3.00150 0.27617 -2.88225 2.77362 -0.38479 0.81841 -1.27289 2.90190 -2.12518 2.06670 -0.04169 0.24537 -2.91097 1.16463 -3.02403 -0.94284 -3.00205 -0.90752 1.17366 -0.96114 1.13339 -3.06861 0.43898 -1.68100 2.58140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000029 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.998737e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 17 17 18 18 19 19 20 20 20 23 23 23 2 6 7 17 3 8 9 4 10 11 5 12 6 13 14 15 16 17 18 19 20 21 22 28 23 24 25 26 27 28 1.5381 1.5381 1.0974 2.0342 1.5397 1.1015 1.0995 1.5185 1.0991 1.1029 1.5153 1.0967 1.539 1.1031 1.0992 1.0993 1.1018 2.1347 1.3628 1.3664 1.5105 1.0928 1.0935 1.348 1.5335 1.1045 1.1 1.1042 1.0998 1.4241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 2 6 6 1 1 1 3 3 8 2 2 2 4 4 10 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 7 7 18 17 17 20 17 17 22 18 18 18 23 23 24 20 20 20 26 26 27 19 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 28 6 7 17 7 17 3 8 9 8 9 9 4 10 11 10 11 11 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 18 19 19 20 21 21 22 28 28 23 24 25 24 25 25 26 27 28 27 28 28 23 117.7001 121.7559 97.9586 120.1896 98.3696 97.7281 112.0678 110.7565 115.9982 112.9014 107.2385 94.2164 113.6309 114.397 113.3432 113.3988 107.6258 117.8544 118.2951 118.744 94.1483 114.3474 112.4113 115.263 112.6279 107.752 97.9178 111.324 111.3302 114.0955 114.6388 107.3989 124.3381 112.3352 131.7139 91.6109 121.6834 113.5323 124.2129 121.1862 125.8024 121.8761 112.3154 106.9524 111.7587 112.5518 109.4954 108.7542 107.2805 109.4598 111.8757 113.1611 108.2682 108.1913 105.6793 116.9116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 6 6 1 1 1 8 8 8 9 9 9 2 2 10 10 11 11 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 1 1 7 7 19 19 1 1 7 7 18 18 17 17 17 21 21 21 17 22 18 18 18 24 24 24 25 25 25 20 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 20 20 20 20 20 20 20 20 20 23 23 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 28 28 23 23 23 23 23 23 23 23 23 28 28 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 18 19 18 19 4 10 11 4 10 11 4 10 11 5 12 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 20 21 22 28 22 28 22 28 23 24 25 23 24 25 23 23 26 27 28 26 27 28 26 27 28 19 19 -72.3616 49.8025 169.513 100.8125 -137.0235 -17.313 -176.2125 -54.0484 65.6621 78.4846 -161.7288 -41.9245 -94.8011 24.9856 144.7899 -177.9058 -58.1192 61.6851 123.6634 -70.7945 3.9946 169.5367 -4.5123 -122.283 113.5667 -123.7225 118.5067 -5.6436 111.9479 -5.8228 -129.9731 87.2054 -118.3449 -154.7876 -0.3379 -31.6886 122.7611 -81.0615 39.1031 162.3755 124.6058 -115.2296 8.0428 -2.815 -120.4854 115.0777 -122.2405 120.0891 -4.3478 113.5677 -4.1027 -128.5396 152.3083 -39.4332 114.5276 -77.2139 -11.9451 156.3135 -7.0629 171.9732 15.8233 -165.1406 158.9169 -22.0471 46.8915 -72.9314 166.2668 -121.764 118.4131 -2.3886 14.0588 -166.7863 66.7284 -173.264 -54.021 -172.0049 -51.9972 67.2457 -55.0692 64.9385 -175.8185 25.1517 -96.3144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0203550693 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 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1589,-.0696,-.3285;1.4721,-1.2161,.6479;3.0018,-1.2243,.4739;2.9957,-.1683,-.6173;3.0377,1.2863,-.195;1.5298,1.3591,.1039;.7901,-.2607,-1.3442;1.1029,-1.0063,1.6644;.9985,-2.1512,.3159;3.402,-2.1923,.1408;3.5644,-.9219,1.3731;3.3807,-.4414,-1.6072;3.6983,1.4915,.6642;3.3389,1.9525,-1.0158;.9901,2.1095,-.4911;1.2792,1.5354,1.1622;-.8469,.0347,-.0063;-1.5046,1.1615,.3876;-1.5123,-1.0413,-.5222;-2.9462,1.2063,-.0611;-1.117,1.8754,1.1186;-1.0741,-1.8258,-1.1453;-3.5588,-.1612,.2653;-3.0318,1.3992,-1.1453;-3.525,1.9856,.4561;-3.6038,-.292,1.3608;-4.5781,-.2599,-.1359;-2.8223,-1.25,-.2826; 0.000000 1.538131 0.000000 2.318076 1.539665 0.000000 1.861987 2.240572 1.518502 0.000000 2.320858 3.069860 2.598487 1.515279 0.000000 1.538093 2.632664 2.996307 2.236513 1.538995 0.000000 1.097361 2.312279 3.020909 2.324140 2.960657 2.295126 0.000000 2.202722 1.101550 2.251802 3.080717 3.529440 2.865734 3.115366 0.000000 2.184919 1.099523 2.213013 2.965049 4.029406 3.556594 2.524592 1.772050 0.000000 3.123680 2.221466 1.099104 2.199120 3.513706 4.014821 3.571907 3.002284 2.410256 0.000000 3.067261 2.233885 1.102930 2.202918 2.759120 3.309617 3.939241 2.480080 3.035233 1.777258 0.000000 2.590339 3.054328 2.255561 1.096723 2.257669 3.097686 2.610194 4.026267 3.506669 2.474162 3.024370 0.000000 3.141822 3.505338 2.810128 2.211495 1.103056 2.243665 3.944774 3.738347 4.547462 3.732506 2.518910 2.999372 0.000000 3.051851 4.036500 3.524955 2.185084 1.099206 2.208781 3.391467 4.575769 4.908302 4.303616 3.744372 2.466261 1.778858 0.000000 2.191735 3.548170 4.011609 3.037624 2.226707 1.099297 2.526953 3.790408 4.336486 4.972154 4.392276 3.669924 3.008552 2.411822 0.000000 2.193808 2.805751 3.325213 3.002590 2.235275 1.101816 3.122059 2.596784 3.792882 4.409633 3.362245 3.999235 2.470208 3.026575 1.773932 0.000000 2.034189 2.714785 4.077791 3.896168 4.085608 2.722962 2.134750 2.770660 2.878815 4.799425 4.719868 4.545601 4.819787 4.713552 2.813203 2.852652 0.000000 3.020421 3.818535 5.099760 4.799094 4.581251 3.054032 3.207460 3.623326 4.152672 5.948429 5.568340 5.515030 5.220703 5.104395 2.809696 2.913670 1.362855 0.000000 2.849067 3.210325 4.626358 4.592780 5.121318 3.925341 2.566419 3.409057 2.870251 5.090684 5.420261 5.047698 5.913818 5.721967 4.023773 4.155640 1.366345 2.383344 0.000000 4.307161 5.088395 6.447740 6.124182 5.985977 4.481647 4.214110 4.926273 5.193805 7.203558 6.998149 6.718331 6.690081 6.400848 4.061417 4.411257 2.404733 1.510503 2.705636 0.000000 3.325274 4.059851 5.195105 4.909696 4.397136 2.881331 3.777020 3.678345 4.618828 6.158262 5.459446 5.747011 4.851964 4.941375 2.661968 2.420666 2.174058 1.092809 3.369861 2.277148 0.000000 2.955917 3.173318 4.426771 4.425970 5.243585 4.299293 2.442250 3.647569 2.556601 4.671576 5.354831 4.687780 6.087205 5.810907 4.491710 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6.005295 5.906260 8.215937 8.306882 8.095782 8.497769 8.266674 6.061477 6.262684 3.745024 3.426449 3.187229 2.195038 4.255819 3.968383 1.099821 2.482398 2.549907 1.786081 0.000000 4.152810 4.393896 5.873089 5.927276 6.386001 5.088990 3.893283 4.387280 3.971249 6.310093 6.605406 6.394411 7.136962 6.981988 5.085605 5.164300 2.372618 2.828579 1.347984 2.469394 3.826122 2.032762 1.424140 2.794074 3.392489 2.056489 2.020983 0.000000 C11H16O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1589,-.0696,-.3286;1.472,-1.2165,.6475;3.0018,-1.2241,.4741;2.9958,-.1683,-.6173;3.0377,1.2864,-.1953;1.5299,1.3589,.1043;.7901,-.2602,-1.3444;1.1023,-1.0074,1.6639;.9989,-2.1515,.3146;3.4027,-2.1919,.1415;3.5638,-.9212,1.3734;3.3808,-.4416,-1.6072;3.6987,1.4919,.6636;3.3383,1.9525,-1.0164;.9898,2.1096,-.4901;1.2798,1.5347,1.1629;-.8469,.0348,-.0063;-1.5046,1.1616,.3873;-1.5123,-1.0414,-.5219;-2.9462,1.2063,-.0613;-1.117,1.8757,1.1182;-1.0742,-1.826,-1.1449;-3.5588,-.1611,.2654;-3.0318,1.399,-1.1456;-3.525,1.9858,.4557;-3.6039,-.2916,1.3609;-4.578,-.2599,-.1358;-2.8223,-1.2501,-.2822; 2.2231353 0.5013236 0.4371939 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= 260 260 260 260 260 MxSgAt= 28 MxSgA2= 28. 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= 260 260 260 260 260 MxSgAt= 28 MxSgA2= 28. 1 0.5861 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8408 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548514. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 2.38D+02 8.89D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 2.24D+01 7.16D-01. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 7.28D-01 1.83D-01. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 1.16D-02 1.64D-02. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 1.22D-04 1.16D-03. 84 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 1.11D-06 8.60D-05. 84 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 9.59D-09 6.95D-06. 41 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 7.17D-11 7.34D-07. 7 vectors produced by pass 8 Test12= 2.10D-14 1.15D-09 XBig12= 5.18D-13 5.97D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.15D-09 XBig12= 3.90D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.05D-15 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.423 -5.791 115.010 -5.302 6.554 93.108 198.611 -3.830 132.663 -8.115 12.893 114.901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C C H H H H H H H H H H C C C C H H C H H H H O 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 -0.00930 -0.07558 0.02583 -0.18827 0.02696 -0.06602 -0.02059 0.00064 0.00048 -0.00031 -0.00351 0.00462 -0.00377 -0.00025 0.00029 0.00061 -0.34674 0.08243 0.06839 -0.04104 -0.00914 -0.00708 0.02838 0.00659 -0.00026 0.00193 0.00289 0.02804 -5.22525 -42.48478 14.51851 -105.82425 15.15159 -37.10970 -46.01268 1.42982 1.06564 -0.70004 -7.83616 10.33648 -8.43635 -0.56163 0.65496 1.36651 -194.90086 46.33438 38.44385 -23.06784 -20.41719 -15.83409 15.95316 14.73536 -0.58787 4.31278 6.45461 -8.49872 -1.86450 -15.15963 5.18057 -37.76073 5.40646 -13.24166 -16.41847 0.51020 0.38025 -0.24979 -2.79614 3.68831 -3.01030 -0.20040 0.23370 0.48761 -69.54547 16.53326 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0.607 0.621 -1.148 0.567 0.581 13 H 1 0.1509 0.9859 -0.0731 0.9177 -0.1122 0.3811 -0.3675 0.1245 0.9216 -0.0076 0.0032 0.0044 -4.073 1.712 2.361 -1.453 0.611 0.842 -1.358 0.571 0.788 14 H 1 -0.27 0.9361 -0.2256 0.1149 0.2639 0.9577 0.956 0.2327 -0.1788 -0.0063 4.0E-4 0.006 -3.379 0.193 3.185 -1.206 0.069 1.137 -1.127 0.064 1.063 15 H 1 -0.2479 0.5447 0.8011 0.4705 0.7906 -0.3919 0.8469 -0.2797 0.4523 -0.0057 0.0012 0.0045 -3.048 0.666 2.382 -1.088 0.238 0.85 -1.017 0.222 0.794 16 H 1 0.9988 -0.0468 0.0141 -0.0307 -0.3763 0.926 0.038 0.9253 0.3773 -0.3141 0.0137 0.3004 -42.15 1.843 40.307 -15.04 0.658 14.383 -14.06 0.615 13.445 17 C 13 -0.6316 0.7534 0.1831 0.6869 0.4342 0.5829 -0.3597 -0.4939 0.7917 -0.2842 -0.2323 0.5165 -38.14 -31.17 69.31 -13.609 -11.122 24.731 -12.722 -10.397 23.119 18 C 13 0.4433 0.8199 0.3622 0.8562 -0.2677 -0.4419 0.2653 -0.506 0.8207 -0.2468 -0.2151 0.4619 -33.116 -28.871 61.987 -11.817 -10.302 22.119 -11.046 -9.63 20.677 19 C 13 0.9555 -0.0395 0.2922 -0.2928 -0.2419 0.9251 -0.0342 0.9695 0.2427 -0.0275 0.0135 0.014 -3.695 1.812 1.883 -1.318 0.646 0.672 -1.232 0.604 0.628 20 C 13 0.8109 -0.5845 -0.0275 -0.364 -0.5408 0.7583 0.4581 0.605 0.6513 -0.0351 0.0032 0.0319 -18.748 1.703 17.044 -6.69 0.608 6.082 -6.254 0.568 5.685 21 H 1 0.8601 0.5023 0.0892 0.2 -0.4928 0.8469 -0.4694 0.7105 0.5243 -0.0313 0.0017 0.0295 -16.689 0.933 15.756 -5.955 0.333 5.622 -5.567 0.311 5.256 22 H 1 0.5939 -0.4065 0.6943 -0.6399 0.2843 0.7139 0.4876 0.8683 0.0913 -0.0155 -0.004 0.0195 -2.086 -0.536 2.622 -0.744 -0.191 0.936 -0.696 -0.179 0.875 23 C 13 -0.5378 0.0022 0.8431 -0.0493 0.9982 -0.0341 0.8416 0.0599 0.5367 -0.0045 0.0013 0.0032 -2.406 0.675 1.731 -0.859 0.241 0.618 -0.803 0.225 0.577 24 H 1 0.091 0.5915 0.8011 0.2834 0.7558 -0.5903 0.9547 -0.2808 0.0989 -0.0041 -5.0E-4 0.0045 -2.163 -0.263 2.425 -0.772 -0.094 0.865 -0.721 -0.088 0.809 25 H 1 0.8736 -0.233 0.4273 0.0639 0.9253 0.3738 -0.4824 -0.2993 0.8232 -0.0038 -6.0E-4 0.0044 -2.008 -0.315 2.324 -0.717 -0.112 0.829 -0.67 -0.105 0.775 26 H 1 -0.0284 0.1634 0.9862 0.2873 0.9463 -0.1485 0.9574 -0.2791 0.0738 -0.0023 -0.0019 0.0043 -1.243 -1.026 2.269 -0.443 -0.366 0.81 -0.415 -0.342 0.757 27 H 1 -3.33469397e-02 2.82733465e-01 -2.67130133e-02 2.27422994e+02 -5.79111123e+00 1.15009510e+02 -5.30199061e+00 6.55435300e+00 9.31079110e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 1 6 1 1 1 1 8 -0.000006131 -0.000002856 0.000001598 -0.000000059 0.000000329 0.000005506 -0.000001051 0.000002999 -0.000010516 0.000006427 -0.000000458 0.000003925 0.000000516 -0.000000443 -0.000001721 -0.000002526 0.000001096 0.000003129 -0.000001783 0.000003517 -0.000000615 0.000000180 -0.000002451 -0.000000455 0.000001325 0.000001156 -0.000003261 0.000002108 0.000000850 0.000001414 -0.000000928 0.000001833 -0.000000069 0.000001857 0.000001065 0.000000219 -0.000001068 0.000002042 0.000001245 -0.000000259 0.000000990 0.000001177 -0.000000672 0.000001079 0.000001530 -0.000000739 -0.000000263 0.000001152 0.000009809 0.000034242 0.000010602 0.000001533 -0.000010891 -0.000014275 -0.000002321 -0.000029063 0.000001586 0.000001625 0.000000641 0.000000242 0.000000211 -0.000002994 0.000002774 -0.000004697 0.000004240 -0.000003647 0.000001753 -0.000003457 0.000001307 -0.000000704 0.000000939 0.000000938 -0.000001153 -0.000001481 0.000001201 -0.000002220 -0.000001626 -0.000001083 0.000000820 -0.000000927 -0.000001909 -0.000001854 -0.000000105 -0.000001996 0.000034242 0.000005997 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -503.098250706214 -503.170072989492 -0.071822283278 -503.256631132847 -0.086558143355 -503.274845769306 -0.018214636459 -503.277377346306 -0.002531577000 -503.278913770357 -0.001536424051 -503.279287939018 -0.000374168661 -503.279441316888 -0.000153377871 -503.279510334628 -0.000069017739 -503.279549731808 -0.000039397181 -503.279569233373 -0.000019501565 -503.279574118449 -0.000004885076 -503.279575527519 -0.000001409070 -503.279575861187 -0.000000333668 -503.279575931890 -0.000000070703 -503.279575947702 -0.000000015812 -503.279575949536 -0.000000001834 -503.279575949870 -0.000000000334 -503.279575949918 -0.000000000048 -503.279575949926 -0.000000000008 -503.279575949929 -0.000000000003 -503.279575950 21 0.5860 4.976372005045e+02 -2.574195713097e+03 8.694638508751e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221083546 LenY= 3221015505 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. 0.5860 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8408 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548514. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 2.38D+02 8.89D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 2.24D+01 7.16D-01. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 7.28D-01 1.83D-01. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 1.16D-02 1.64D-02. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 1.22D-04 1.17D-03. 84 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 1.11D-06 8.59D-05. 84 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 9.59D-09 6.95D-06. 41 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 7.17D-11 7.33D-07. 7 vectors produced by pass 8 Test12= 2.10D-14 1.15D-09 XBig12= 5.18D-13 5.97D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.15D-09 XBig12= 3.91D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.430 -5.790 115.015 -5.303 6.551 93.104 198.621 -3.828 132.672 -8.117 12.888 114.895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C C H H H H H H H H H H C C C C H H C H H H H O 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 -0.00930 -0.07559 0.02582 -0.18824 0.02696 -0.06599 -0.02059 0.00064 0.00048 -0.00031 -0.00350 0.00462 -0.00378 -0.00025 0.00029 0.00061 -0.34671 0.08242 0.06839 -0.04103 -0.00913 -0.00708 0.02838 0.00659 -0.00026 0.00193 0.00289 0.02804 -5.22471 -42.48959 14.51547 -105.80956 15.15334 -37.09172 -46.00808 1.42746 1.06786 -0.70089 -7.83274 10.33562 -8.44088 -0.56131 0.65256 1.36945 -194.88560 46.32908 38.44170 -23.06462 -20.41351 -15.83224 15.95461 14.73199 -0.58758 4.31118 6.45547 -8.49754 -1.86431 -15.16134 5.17948 -37.75548 5.40709 -13.23525 -16.41683 0.50935 0.38104 -0.25009 -2.79492 3.68801 -3.01192 -0.20029 0.23285 0.48865 -69.54003 16.53137 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0.010711 0.008873 0.005118 0.000052 -0.001827 -0.000901 -0.000193 -0.216842 0.3879 0.0072 0.9217 0.0875 0.9952 -0.0446 0.9175 -0.098 -0.3854 -0.0913 -0.0797 0.171 -12.251 -10.694 22.945 -4.371 -3.816 8.187 -4.086 -3.567 7.654 1 C 13 0.5003 0.6783 -0.5381 0.8277 -0.5572 0.0671 0.2543 0.4789 0.8402 -0.0341 0.0103 0.0238 -4.574 1.382 3.193 -1.632 0.493 1.139 -1.526 0.461 1.065 2 C 13 0.3654 -0.5611 0.7427 -0.1982 0.7327 0.6511 0.9095 0.3851 -0.1565 -0.0073 0.0014 0.0059 -0.98 0.193 0.787 -0.35 0.069 0.281 -0.327 0.064 0.263 3 C 13 0.9886 0.0251 0.1481 0.0817 0.7375 -0.6704 -0.1261 0.6749 0.7271 -0.5003 0.2498 0.2505 -67.137 33.519 33.618 -23.956 11.96 11.996 -22.394 11.181 11.214 4 C 13 0.3863 0.8223 0.4178 0.027 -0.4628 0.8861 0.922 -0.331 -0.201 -0.0077 0.0012 0.0064 -1.029 0.165 0.864 -0.367 0.059 0.308 -0.343 0.055 0.288 5 C 13 -0.4753 0.8012 0.3636 0.8503 0.5245 -0.044 0.226 -0.2883 0.9305 -0.0338 0.011 0.0228 -4.537 1.481 3.056 -1.619 0.528 1.091 -1.513 0.494 1.019 6 C 13 0.7293 -0.5776 -0.3668 0.2956 0.7494 -0.5924 0.6171 0.3236 0.7173 -0.0039 -9.0E-4 0.0049 -2.102 -0.486 2.588 -0.75 -0.173 0.924 -0.701 -0.162 0.863 7 H 1 -0.3742 -0.2045 0.9045 0.8425 -0.4826 0.2394 0.3875 0.8517 0.3528 -0.0055 0.001 0.0045 -2.953 0.555 2.398 -1.054 0.198 0.856 -0.985 0.185 0.8 8 H 1 0.328 0.9387 -0.1066 -0.3394 0.2224 0.914 0.8816 -0.2636 0.3915 -0.0061 2.0E-4 0.0059 -3.233 0.094 3.139 -1.154 0.034 1.12 -1.078 0.031 1.047 9 H 1 -0.1469 0.8848 -0.4423 0.9305 0.2752 0.2415 -0.3354 0.3761 0.8637 -0.0074 0.0033 0.0041 -3.932 1.747 2.185 -1.403 0.623 0.78 -1.312 0.583 0.729 10 H 1 0.1949 -0.4121 0.89 0.9793 0.0303 -0.2004 0.0556 0.9106 0.4095 -0.0064 0.003 0.0034 -3.428 1.619 1.809 -1.223 0.578 0.645 -1.143 0.54 0.603 11 H 1 -0.4015 0.2439 0.8828 0.9157 0.0911 0.3913 0.0151 0.9655 -0.26 -0.0356 0.0041 0.0315 -18.98 2.165 16.815 -6.773 0.773 6.0 -6.331 0.722 5.609 12 H 1 0.2321 0.8146 0.5315 0.723 0.221 -0.6545 0.6506 -0.5363 0.5377 -0.0065 0.0032 0.0033 -3.442 1.701 1.741 -1.228 0.607 0.621 -1.148 0.567 0.581 13 H 1 0.1507 0.9859 -0.0733 0.9179 -0.112 0.3807 -0.3672 0.1246 0.9218 -0.0076 0.0032 0.0044 -4.073 1.712 2.361 -1.453 0.611 0.843 -1.359 0.571 0.788 14 H 1 -0.2697 0.9363 -0.2251 0.1145 0.2633 0.9579 0.9561 0.2326 -0.1783 -0.0063 4.0E-4 0.006 -3.378 0.192 3.186 -1.205 0.068 1.137 -1.127 0.064 1.063 15 H 1 -0.2479 0.5444 0.8014 0.4709 0.7906 -0.3914 0.8466 -0.2803 0.4524 -0.0057 0.0013 0.0045 -3.046 0.667 2.379 -1.087 0.238 0.849 -1.016 0.223 0.794 16 H 1 0.9988 -0.0468 0.0141 -0.0307 -0.3761 0.9261 0.0381 0.9254 0.3771 -0.3141 0.0137 0.3003 -42.145 1.842 40.303 -15.038 0.657 14.381 -14.058 0.614 13.444 17 C 13 -0.6316 0.7534 0.1829 0.6869 0.4343 0.5828 -0.3596 -0.4937 0.7918 -0.2842 -0.2322 0.5164 -38.132 -31.163 69.295 -13.606 -11.12 24.726 -12.719 -10.395 23.114 18 C 13 0.4433 0.82 0.362 0.8561 -0.2678 -0.4419 0.2655 -0.5059 0.8207 -0.2468 -0.2151 0.4619 -33.115 -28.87 61.986 -11.816 -10.302 22.118 -11.046 -9.63 20.676 19 C 13 0.9556 -0.0394 0.2921 -0.2928 -0.2414 0.9252 -0.0341 0.9696 0.2422 -0.0275 0.0135 0.014 -3.695 1.812 1.883 -1.318 0.646 0.672 -1.232 0.604 0.628 20 C 13 0.8109 -0.5845 -0.0274 -0.364 -0.5406 0.7584 0.4581 0.605 0.6512 -0.0351 0.0032 0.0319 -18.744 1.703 17.04 -6.688 0.608 6.08 -6.252 0.568 5.684 21 H 1 0.8601 0.5023 0.089 0.2001 -0.4927 0.8469 -0.4693 0.7106 0.5243 -0.0313 0.0017 0.0295 -16.688 0.933 15.755 -5.955 0.333 5.622 -5.566 0.311 5.255 22 H 1 0.5938 -0.4063 0.6945 -0.6399 0.2847 0.7138 0.4877 0.8683 0.091 -0.0155 -0.004 0.0195 -2.086 -0.535 2.621 -0.744 -0.191 0.935 -0.696 -0.179 0.874 23 C 13 -0.5377 0.0024 0.8431 -0.0493 0.9982 -0.0343 0.8417 0.06 0.5366 -0.0045 0.0013 0.0032 -2.406 0.675 1.73 -0.858 0.241 0.617 -0.802 0.225 0.577 24 H 1 0.091 0.5916 0.801 0.2834 0.7557 -0.5904 0.9547 -0.2808 0.0989 -0.0041 -5.0E-4 0.0045 -2.162 -0.262 2.425 -0.772 -0.094 0.865 -0.721 -0.088 0.809 25 H 1 0.8736 -0.2327 0.4275 0.0639 0.9255 0.3734 -0.4825 -0.2989 0.8233 -0.0038 -6.0E-4 0.0044 -2.008 -0.315 2.323 -0.717 -0.112 0.829 -0.67 -0.105 0.775 26 H 1 -0.0283 0.164 0.9861 0.2874 0.9461 -0.1491 0.9574 -0.2791 0.0739 -0.0023 -0.0019 0.0043 -1.243 -1.026 2.269 -0.443 -0.366 0.81 -0.415 -0.342 0.757 27 H 1 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) Rotating derivatives to standard orientation. 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0.335012e+04 3.525060 8.116751 0.100000e+01 0.000000 0.000000 0.826412e+08 7.917197 18.230019 0.124334e+07 6.094589 14.033310 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0849 0.7186 -0.0682 0.7268 -70.2563 -74.3910 -72.7686 -3.9728 -1.5060 1.4115 2.2156 -1.9190 -0.2966 -3.9728 -1.5060 1.4115 -42.2075 -5.1893 -1.7975 1.5311 11.8479 4.7895 -2.7080 -0.8150 -2.0343 0.3676 -2634.4337 -613.5608 -207.4792 -27.1086 -14.3657 -2.8692 9.2069 0.0442 3.4365 -571.2969 -476.2932 -133.9282 0.2005 -7.2441 6.4851 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -503.2795759 0.585981 0. 0.142716 6.438E-9 7.22E-7 0.2436947 0.2551825 -503.0243935 -503.0234493 -503.0740076 C01 [X(C11H16O1)] -0.0333917 0.2827124 -0.0268328 -1.8533793 -0.059893 -0.0872704 0.2434463 -0.0126557 0.0055684 0.6621237 -0.053394 0.0035895 0.2447253 0.0053641 -0.0244434 -0.0037368 0.0296208 -0.0344904 -0.1846856 -0.0163287 0.1406013 0.0544607 -0.0196467 0.0349209 -0.1780359 0.0695248 0.0319355 0.0870797 0.0445931 0.0752446 0.5517727 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-0.0241173 -0.0422337 0.0682312 -0.0758208 0.0368621 0.0114892 0.0012339 -0.0261308 0.1269161 0.004149 0.0230191 0.110773 0.0409842 -0.1357813 -0.2219979 -0.0169455 -0.0268095 -0.0433881 0.0637045 -0.003929 -0.074033 -0.0080428 0.0401441 -2.0574592 -0.3795295 0.0351127 0.0975481 -0.5895841 -0.1527514 0.2821978 -0.03387 -0.306797 227.4299357|-5.7902406|115.0149375|-5.3026461|6.5512281|93.104411 0.000000018 0.000000501 -0.000000020 0.000000426 0.000000156 -0.000000409 0.000000390 0.000000778 -0.000000266 0.000000234 0.000001250 0.000000214 -0.000000416 0.000001121 0.000000832 -0.000000459 0.000000403 0.000000652 0.000000295 0.000000813 -0.000000076 0.000000207 -0.000000395 -0.000000393 0.000000758 0.000000198 -0.000000844 0.000000766 0.000001014 -0.000000699 0.000000212 0.000000634 -0.000000068 0.000000369 0.000001818 0.000000098 -0.000000560 0.000000947 0.000000950 -0.000000514 0.000001534 0.000001148 -0.000000629 0.000000503 0.000000908 -0.000000583 -0.000000136 0.000000756 0.000000023 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AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1589,-.0696,-.3285;1.472,-1.2165,.6475;3.0018,-1.2241,.4741;2.9958,-.1683,-.6173;3.0377,1.2864,-.1952;1.5299,1.3589,.1043;.7901,-.2602,-1.3443;1.1023,-1.0074,1.6639;.9989,-2.1515,.3146;3.4027,-2.192,.1415;3.5638,-.9212,1.3735;3.3808,-.4416,-1.6071;3.6987,1.4919,.6636;3.3383,1.9525,-1.0164;.9899,2.1096,-.49;1.2798,1.5346,1.1629;-.8469,.0348,-.0063;-1.5046,1.1616,.3874;-1.5123,-1.0414,-.5219;-2.9462,1.2063,-.0613;-1.117,1.8757,1.1182;-1.0742,-1.826,-1.1449;-3.5588,-.161,.2654;-3.0318,1.399,-1.1455;-3.525,1.9858,.4558;-3.6039,-.2916,1.3609;-4.578,-.2599,-.1358;-2.8223,-1.25,-.2821; Gaussian 16 GINC-N6003 ZW519 G-TS-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 78 C1[X(C11H16O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1589,-.0696,-.3285;1.472,-1.2165,.6475;3.0018,-1.2241,.4741;2.9958,-.1683,-.6173;3.0377,1.2864,-.1952;1.5299,1.3589,.1043;.7901,-.2602,-1.3443;1.1023,-1.0074,1.6639;.9989,-2.1515,.3146;3.4027,-2.192,.1415;3.5638,-.9212,1.3735;3.3808,-.4416,-1.6071;3.6987,1.4919,.6636;3.3383,1.9525,-1.0164;.9899,2.1096,-.49;1.2798,1.5346,1.1629;-.8469,.0348,-.0063;-1.5046,1.1616,.3874;-1.5123,-1.0414,-.5219;-2.9462,1.2063,-.0613;-1.117,1.8757,1.1182;-1.0742,-1.826,-1.1449;-3.5588,-.161,.2654;-3.0318,1.399,-1.1455;-3.525,1.9858,.4558;-3.6039,-.2916,1.3609;-4.578,-.2599,-.1358;-2.8223,-1.25,-.2821; G-TS-cyclohexadiene-O-1-fo_tight_redo Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9630258.1.houk_pod_xgold.q/Gau-7342.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 17 17 18 18 19 19 20 20 20 23 23 23 2 6 7 17 3 8 9 4 10 11 5 12 6 13 14 15 16 17 18 19 20 21 22 28 23 24 25 26 27 28 1.5381 1.5381 1.0974 2.0342 1.5397 1.1015 1.0995 1.5185 1.0991 1.1029 1.5153 1.0967 1.539 1.1031 1.0992 1.0993 1.1018 2.1347 1.3628 1.3664 1.5105 1.0928 1.0935 1.348 1.5335 1.1045 1.1 1.1042 1.0998 1.4241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 2 6 6 1 1 1 3 3 8 2 2 2 4 4 10 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 7 7 18 17 17 20 17 17 22 18 18 18 23 23 24 20 20 20 26 26 27 19 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 28 6 7 17 7 17 3 8 9 8 9 9 4 10 11 10 11 11 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 18 19 19 20 21 21 22 28 28 23 24 25 24 25 25 26 27 28 27 28 28 23 117.7001 121.7559 97.9586 120.1896 98.3696 97.7281 112.0678 110.7565 115.9982 112.9014 107.2385 94.2164 113.6309 114.397 113.3432 113.3988 107.6258 117.8544 118.2951 118.744 94.1483 114.3474 112.4113 115.263 112.6279 107.752 97.9178 111.324 111.3302 114.0955 114.6388 107.3989 124.3381 112.3352 131.7139 91.6109 121.6834 113.5323 124.2129 121.1862 125.8024 121.8761 112.3154 106.9524 111.7587 112.5518 109.4954 108.7542 107.2805 109.4598 111.8757 113.1611 108.2682 108.1913 105.6793 116.9116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 6 6 1 1 1 8 8 8 9 9 9 2 2 10 10 11 11 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 1 1 7 7 19 19 1 1 7 7 18 18 17 17 17 21 21 21 17 22 18 18 18 24 24 24 25 25 25 20 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 20 20 20 20 20 20 20 20 20 23 23 23 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 28 28 23 23 23 23 23 23 23 23 23 28 28 28 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 18 19 18 19 4 10 11 4 10 11 4 10 11 5 12 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 20 21 22 28 22 28 22 28 23 24 25 23 24 25 23 23 26 27 28 26 27 28 26 27 28 19 19 19 -72.3616 49.8025 169.513 100.8125 -137.0235 -17.313 -176.2125 -54.0484 65.6621 78.4846 -161.7288 -41.9245 -94.8011 24.9856 144.7899 -177.9058 -58.1192 61.6851 123.6634 -70.7945 3.9946 169.5367 -4.5123 -122.283 113.5667 -123.7225 118.5067 -5.6436 111.9479 -5.8228 -129.9731 87.2054 -118.3449 -154.7876 -0.3379 -31.6886 122.7611 -81.0615 39.1031 162.3755 124.6058 -115.2296 8.0428 -2.815 -120.4854 115.0777 -122.2405 120.0891 -4.3478 113.5677 -4.1027 -128.5396 152.3083 -39.4332 114.5276 -77.2139 -11.9451 156.3135 -7.0629 171.9732 15.8233 -165.1406 158.9169 -22.0471 46.8915 -72.9314 166.2668 -121.764 118.4131 -2.3886 14.0588 -166.7863 66.7284 -173.264 -54.021 -172.0049 -51.9972 67.2457 -55.0692 64.9385 -175.8185 25.1517 -96.3144 147.9035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.15141 0.00041 0.00357 0.00384 0.00423 0.00453 0.00609 0.01057 0.01244 0.01406 0.01590 0.01814 0.01926 0.02214 0.03051 0.03340 0.03830 0.03939 0.03968 0.04345 0.04436 0.04513 0.04569 0.04752 0.04925 0.05626 0.05833 0.06118 0.06242 0.06410 0.06763 0.06963 0.07284 0.07555 0.08239 0.08507 0.09294 0.09621 0.10001 0.10718 0.11068 0.11082 0.12285 0.13252 0.13618 0.14762 0.19072 0.20422 0.22337 0.22483 0.23717 0.25591 0.25759 0.27177 0.28522 0.28596 0.29098 0.30396 0.30436 0.31885 0.33345 0.33356 0.33546 0.33684 0.33833 0.34011 0.34322 0.34335 0.34447 0.34489 0.34530 0.34938 0.35170 0.36196 0.36251 0.41407 0.44890 0.49521 R4 D10 D32 D1 D38 1 0.51428 0.21138 0.20623 -0.20084 -0.19439 D12 D6 D2 D14 R18 Angle between quadratic step and forces= 72.27 degrees. 1 2 0.00000648 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.90664 2.90659 2.07372 3.84407 2.90953 2.08163 2.07780 2.86955 2.07700 2.08424 2.86344 2.07251 2.90828 2.08448 2.07720 2.07737 2.08214 4.03403 2.57538 2.58206 2.85443 2.06512 2.06638 2.54732 2.89797 2.08728 2.07863 2.08655 2.07836 2.69123 2.05425 2.12504 1.70970 2.09770 1.71687 1.70568 1.95595 1.93307 2.02455 1.97050 1.87166 1.64439 1.98323 1.99660 1.97821 1.97918 1.87842 2.05695 2.06464 2.07247 1.64320 1.99574 1.96195 2.01172 1.96573 1.88063 1.70899 1.94297 1.94308 1.99134 2.00082 1.87447 2.17011 1.96062 2.29884 1.59891 2.12378 1.98151 2.16792 2.11510 2.19567 2.12714 1.96027 1.86667 1.95056 1.96440 1.91106 1.89812 1.87240 1.91043 1.95260 1.97503 1.88964 1.88829 1.84445 2.04049 -1.26295 0.86922 2.95856 1.75951 -2.39151 -0.30217 -3.07549 -0.94332 1.14602 1.36981 -2.82270 -0.73172 -1.65459 0.43608 2.52706 -3.10504 -1.01437 1.07661 2.15833 -1.23560 0.06972 2.95897 -0.07875 -2.13424 1.98211 -2.15937 2.06833 -0.09850 1.95386 -0.10163 -2.26846 1.52202 -2.06551 -2.70155 -0.00590 -0.55307 2.14259 -1.41479 0.68248 2.83399 2.17478 -2.01114 0.14037 -0.04913 -2.10287 2.00849 -2.13350 2.09595 -0.07588 1.98213 -0.07161 -2.24344 2.65828 -0.68824 1.99888 -1.34764 -0.20848 2.72818 -0.12327 3.00150 0.27617 -2.88225 2.77362 -0.38479 0.81841 -1.27289 2.90190 -2.12518 2.06670 -0.04169 0.24537 -2.91097 1.16463 -3.02403 -0.94284 -3.00205 -0.90752 1.17366 -0.96114 1.13339 -3.06861 0.43898 -1.68100 2.58140 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 0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -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 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -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 2.90664 2.90659 2.07372 3.84407 2.90953 2.08163 2.07780 2.86955 2.07700 2.08424 2.86344 2.07251 2.90828 2.08448 2.07720 2.07737 2.08214 4.03403 2.57538 2.58206 2.85443 2.06512 2.06638 2.54732 2.89797 2.08728 2.07863 2.08655 2.07836 2.69123 2.05425 2.12504 1.70970 2.09770 1.71687 1.70568 1.95595 1.93307 2.02455 1.97050 1.87166 1.64439 1.98323 1.99660 1.97821 1.97918 1.87843 2.05695 2.06464 2.07247 1.64320 1.99574 1.96195 2.01172 1.96573 1.88063 1.70899 1.94297 1.94308 1.99134 2.00082 1.87447 2.17011 1.96062 2.29885 1.59891 2.12378 1.98151 2.16792 2.11510 2.19567 2.12714 1.96027 1.86667 1.95056 1.96440 1.91106 1.89812 1.87240 1.91043 1.95260 1.97503 1.88964 1.88829 1.84445 2.04049 -1.26295 0.86921 2.95855 1.75951 -2.39152 -0.30217 -3.07549 -0.94333 1.14601 1.36981 -2.82270 -0.73172 -1.65459 0.43608 2.52706 -3.10505 -1.01437 1.07661 2.15832 -1.23561 0.06971 2.95896 -0.07875 -2.13424 1.98212 -2.15936 2.06834 -0.09849 1.95387 -0.10162 -2.26845 1.52202 -2.06551 -2.70156 -0.00590 -0.55307 2.14258 -1.41479 0.68247 2.83398 2.17478 -2.01114 0.14037 -0.04913 -2.10286 2.00849 -2.13350 2.09595 -0.07588 1.98213 -0.07160 -2.24344 2.65828 -0.68824 1.99888 -1.34764 -0.20848 2.72818 -0.12327 3.00150 0.27617 -2.88225 2.77362 -0.38479 0.81841 -1.27289 2.90190 -2.12518 2.06670 -0.04169 0.24537 -2.91097 1.16463 -3.02403 -0.94284 -3.00205 -0.90752 1.17366 -0.96114 1.13339 -3.06861 0.43898 -1.68100 2.58140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000028 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.839120e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 17 17 18 18 19 19 20 20 20 23 23 23 2 6 7 17 3 8 9 4 10 11 5 12 6 13 14 15 16 17 18 19 20 21 22 28 23 24 25 26 27 28 1.5381 1.5381 1.0974 2.0342 1.5397 1.1015 1.0995 1.5185 1.0991 1.1029 1.5153 1.0967 1.539 1.1031 1.0992 1.0993 1.1018 2.1347 1.3628 1.3664 1.5105 1.0928 1.0935 1.348 1.5335 1.1045 1.1 1.1042 1.0998 1.4241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 2 6 6 1 1 1 3 3 8 2 2 2 4 4 10 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 7 7 18 17 17 20 17 17 22 18 18 18 23 23 24 20 20 20 26 26 27 19 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 28 6 7 17 7 17 3 8 9 8 9 9 4 10 11 10 11 11 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 18 19 19 20 21 21 22 28 28 23 24 25 24 25 25 26 27 28 27 28 28 23 117.7001 121.7559 97.9586 120.1896 98.3696 97.7281 112.0678 110.7565 115.9982 112.9014 107.2385 94.2164 113.6309 114.397 113.3432 113.3988 107.6258 117.8544 118.2951 118.744 94.1483 114.3474 112.4113 115.263 112.6279 107.752 97.9178 111.324 111.3302 114.0955 114.6388 107.3989 124.3381 112.3352 131.7139 91.6109 121.6834 113.5323 124.2129 121.1862 125.8024 121.8761 112.3154 106.9524 111.7587 112.5518 109.4954 108.7542 107.2805 109.4598 111.8757 113.1611 108.2682 108.1913 105.6793 116.9116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 6 6 1 1 1 8 8 8 9 9 9 2 2 10 10 11 11 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 1 1 7 7 19 19 1 1 7 7 18 18 17 17 17 21 21 21 17 22 18 18 18 24 24 24 25 25 25 20 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 20 20 20 20 20 20 20 20 20 23 23 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 28 28 23 23 23 23 23 23 23 23 23 28 28 3 8 9 3 8 9 3 8 9 5 15 16 5 15 16 5 15 16 18 19 18 19 4 10 11 4 10 11 4 10 11 5 12 5 12 5 12 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 20 21 20 21 20 21 22 28 22 28 22 28 23 24 25 23 24 25 23 23 26 27 28 26 27 28 26 27 28 19 19 -72.3616 49.8025 169.513 100.8125 -137.0235 -17.313 -176.2125 -54.0484 65.6621 78.4846 -161.7288 -41.9245 -94.8011 24.9856 144.7899 -177.9058 -58.1192 61.6851 123.6634 -70.7945 3.9946 169.5367 -4.5123 -122.283 113.5667 -123.7225 118.5067 -5.6436 111.9479 -5.8228 -129.9731 87.2054 -118.3449 -154.7876 -0.3379 -31.6886 122.7611 -81.0615 39.1031 162.3755 124.6058 -115.2296 8.0428 -2.815 -120.4854 115.0777 -122.2405 120.0891 -4.3478 113.5677 -4.1027 -128.5396 152.3083 -39.4332 114.5276 -77.2139 -11.9451 156.3135 -7.0629 171.9732 15.8233 -165.1406 158.9169 -22.0471 46.8915 -72.9314 166.2668 -121.764 118.4131 -2.3886 14.0588 -166.7863 66.7284 -173.264 -54.021 -172.0049 -51.9972 67.2457 -55.0692 64.9385 -175.8185 25.1517 -96.3144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 260 A 248 A 248 412 260 45 45 703.8354411404 28 28 28 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 -0.0203553732 0.000000 1.538129 0.000000 2.318039 1.539659 0.000000 1.862013 2.240578 1.518500 0.000000 2.320864 3.070183 2.598458 1.515265 0.000000 1.538101 2.632688 2.995905 2.236495 1.538994 0.000000 1.097364 2.312298 3.021168 2.324220 2.960428 2.295100 0.000000 2.202811 1.101549 2.251851 3.081087 3.530430 2.866151 3.115304 0.000000 2.184837 1.099524 2.212933 2.964600 4.029376 3.556612 2.524421 1.772069 0.000000 3.124043 2.221538 1.099103 2.199205 3.513631 4.014667 3.572796 3.002097 2.410296 0.000000 3.066798 2.233799 1.102930 2.202843 2.758807 3.308527 3.939109 2.480074 3.035357 1.777248 0.000000 2.590392 3.054098 2.255541 1.096724 2.257690 3.097901 2.610346 4.026359 3.505753 2.474255 3.024477 0.000000 3.142145 3.506228 2.810363 2.211542 1.103058 2.243707 3.944809 3.740131 4.548068 3.732404 2.518916 2.999258 0.000000 3.051494 4.036543 3.524971 2.185018 1.099207 2.208728 3.390681 4.576522 4.907832 4.303625 3.744344 2.466256 1.778866 0.000000 2.191785 3.548154 4.011425 3.037918 2.226735 1.099298 2.527051 3.790538 4.336491 4.972364 4.391312 3.670649 3.008384 2.411812 0.000000 2.193772 2.805556 3.324235 3.002251 2.235254 1.101819 3.122096 2.597056 3.792944 4.408788 3.360345 3.999116 2.470261 3.026724 1.773931 0.000000 2.034192 2.714812 4.077759 3.896199 4.085598 2.722964 2.134716 2.770378 2.879255 4.799897 4.719272 4.545676 4.820172 4.713077 2.812912 2.852946 0.000000 3.020393 3.818755 5.099703 4.799076 4.581196 3.054022 3.207184 3.623538 4.153315 5.948800 5.567648 5.515051 5.221063 5.103836 2.809044 2.914336 1.362831 0.000000 2.849108 3.210015 4.626332 4.592867 5.121367 3.925433 2.566702 3.408061 2.870281 5.091280 5.419754 5.047850 5.914215 5.721577 4.023839 4.155804 1.366367 2.383346 0.000000 4.307162 5.088489 6.447700 6.124201 5.985953 4.481763 4.213909 4.926179 5.194308 7.204023 6.997484 6.718407 6.690433 6.400286 4.061080 4.411987 2.404731 1.510498 2.705667 0.000000 3.325222 4.060243 5.195012 4.909640 4.397044 2.881156 3.776677 3.679006 4.619670 6.158487 5.458661 5.746994 4.852309 4.940840 2.660843 2.421345 2.174016 1.092812 3.369835 2.277140 0.000000 2.956033 3.172890 4.426884 4.426160 5.243722 4.299490 2.442754 3.646418 2.556165 4.672376 5.354596 4.688019 6.087652 5.810615 4.492049 4.707572 2.193336 3.385138 1.093479 3.724760 4.338905 0.000000 4.755849 5.154475 6.649470 6.613743 6.769138 5.313291 4.638343 4.939393 4.973685 7.252738 7.248215 7.193330 7.453993 7.326640 5.139746 5.205080 2.732542 2.446255 2.362843 1.533538 3.292088 3.306748 0.000000 4.515163 5.508155 6.775599 6.250381 6.144493 4.729994 4.171289 5.547471 5.566448 7.480257 7.431718 6.687540 6.970035 6.395390 4.136237 4.892568 2.816528 2.176824 2.941694 1.104540 3.003066 3.772678 2.168486 0.000000 5.174835 5.938084 7.273449 6.950664 6.631880 5.105703 5.187003 5.641849 6.132163 8.095983 7.716418 7.605154 7.243529 7.019443 4.614495 4.877445 3.345474 2.183106 3.764412 1.099964 2.499878 4.806100 2.155535 1.775312 0.000000 5.058479 5.208560 6.729925 6.890885 7.001638 5.537087 5.160123 4.769953 5.073516 7.361439 7.195301 7.590707 7.549525 7.673426 5.504065 5.217772 3.094708 2.732569 2.912382 2.167740 3.307674 3.877272 1.104153 3.076975 2.451957 0.000000 5.743349 6.175051 7.665244 7.589643 7.771361 6.323367 5.502501 6.005295 5.906260 8.215937 8.306882 8.095782 8.497769 8.266674 6.061477 6.262684 3.745024 3.426449 3.187229 2.195038 4.255819 3.968383 1.099821 2.482398 2.549907 1.786081 0.000000 4.152810 4.393896 5.873089 5.927276 6.386001 5.088990 3.893283 4.387280 3.971249 6.310093 6.605406 6.394411 7.136962 6.981988 5.085605 5.164300 2.372618 2.828579 1.347984 2.469394 3.826122 2.032762 1.424140 2.794074 3.392489 2.056489 2.020983 0.000000 C11H16O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1589,-.0696,-.3286;1.472,-1.2165,.6475;3.0018,-1.2241,.4741;2.9958,-.1683,-.6173;3.0377,1.2864,-.1953;1.5299,1.3589,.1043;.7901,-.2602,-1.3444;1.1023,-1.0074,1.6639;.9989,-2.1515,.3146;3.4027,-2.1919,.1415;3.5638,-.9212,1.3734;3.3808,-.4416,-1.6072;3.6987,1.4919,.6636;3.3383,1.9525,-1.0164;.9898,2.1096,-.4901;1.2798,1.5347,1.1629;-.8469,.0348,-.0063;-1.5046,1.1616,.3873;-1.5123,-1.0414,-.5219;-2.9462,1.2063,-.0613;-1.117,1.8757,1.1182;-1.0742,-1.826,-1.1449;-3.5588,-.1611,.2654;-3.0318,1.399,-1.1456;-3.525,1.9858,.4557;-3.6039,-.2916,1.3609;-4.578,-.2599,-.1358;-2.8223,-1.2501,-.2822; 2.2231353 0.5013236 0.4371939 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= 260 260 260 260 260 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -503.279575949932 -503.279575950 1 0.5860 4.976372014304e+02 -2.574195711574e+03 8.694638484263e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221083546 LenY= 3221015505 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. 0.5860 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8408 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548514. 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= 30876 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 2.38D+02 8.89D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 2.24D+01 7.16D-01. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 7.28D-01 1.83D-01. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 1.16D-02 1.64D-02. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 1.22D-04 1.17D-03. 84 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 1.11D-06 8.59D-05. 84 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 9.59D-09 6.95D-06. 41 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 7.17D-11 7.33D-07. 7 vectors produced by pass 8 Test12= 2.10D-14 1.15D-09 XBig12= 5.18D-13 5.97D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.15D-09 XBig12= 3.91D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.18 Bohr**3. 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-4.7E-4 1.0 asymmetric 1 0.10669 0.02406 0.02098 2.22314 0.50132 0.43719 639820.2 57.71 94.42 111.37 169.09 261.05 273.08 339.80 402.04 437.33 496.28 553.32 676.85 751.04 787.75 815.88 947.59 994.85 1082.72 1103.87 1119.14 1135.37 1188.94 1257.22 1296.08 1340.59 1350.76 1377.46 1420.00 1428.88 1461.52 1478.90 1498.96 1522.79 1541.85 1550.91 1605.71 1620.18 1635.51 1732.06 1768.26 1774.21 1781.90 1814.07 1825.94 1838.39 1853.51 1877.46 1888.85 1893.63 1926.15 1963.05 1972.96 2008.62 2077.31 2087.13 2091.32 2114.02 2120.03 2132.04 2152.45 2291.11 4384.26 4391.54 4393.43 4398.07 4416.37 4419.59 4493.21 4501.17 4501.45 4502.10 4507.73 4524.80 4527.45 4547.59 4607.26 4618.13 0.243695 0.255182 0.256127 0.205568 -503.035881 -503.024393 -503.023449 -503.074008 160.129 44.538 106.409 0.000 0.000 0.000 0.889 2.981 41.195 0.889 2.981 30.868 158.352 38.577 34.346 1 0.594 1.981 5.254 2 0.597 1.971 4.280 3 0.599 1.964 3.956 4 0.608 1.935 3.141 5 0.630 1.865 2.314 6 0.633 1.854 2.230 7 0.655 1.785 1.832 8 0.680 1.712 1.537 9 0.695 1.666 1.395 10 0.723 1.586 1.189 11 0.754 1.503 1.021 12 0.827 1.316 0.736 13 0.877 1.201 0.605 14 0.903 1.145 0.549 15 0.923 1.102 0.510 0.278728e-94 -94.554820 -217.720518 0.344225e+18 17.536842 40.380071 0.335009e+04 3.525056 8.116742 0.100000e+01 0.000000 0.000000 0.826412e+08 7.917197 18.230019 0.124334e+07 6.094589 14.033310 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0849 0.7186 -0.0682 0.7268 -70.2563 -74.3910 -72.7686 -3.9728 -1.5060 1.4115 2.2156 -1.9190 -0.2966 -3.9728 -1.5060 1.4115 -42.2075 -5.1893 -1.7975 1.5311 11.8479 4.7895 -2.7080 -0.8150 -2.0343 0.3676 -2634.4335 -613.5608 -207.4792 -27.1086 -14.3657 -2.8692 9.2069 0.0442 3.4365 -571.2969 -476.2932 -133.9282 0.2005 -7.2441 6.4851 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