Gaussian 16 GINC-N6362 ZW519 E-TS-housan-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 41 41 224 (5D, 7F) def2SVP 69 69 69 69 69 69 69 69 C1[X(C10H14O)] C1[X(C10H14O)] C1[X(C10H14O)] C1[X(C10H14O)] C1[X(C10H14O)] C1[X(C10H14O)] C1[X(C10H14O)] C1[X(C10H14O)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svpInt=UltraFine 136.1064 0 1 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0832,.5617,-1.0374;-1.3487,-.5433,-.2678;-1.5387,1.5185,-.9653;-2.2129,.3152,-2.0991;-1.5531,-.3421,1.2089;-1.2108,.6642,1.5251;-1.1525,-1.1347,1.8478;-1.2507,-1.5475,-.6818;-2.9011,-.5525,.7143;-3.3905,.519,-.2291;-3.6792,1.4674,.2605;-4.2447,.1773,-.8292;-3.4724,-1.4496,.965;.5718,-.0594,-.4346;1.3371,-1.1679,-.3394;1.0198,1.1759,-.0981;.9828,-2.1986,-.2435;2.2745,1.1062,.7454;.7547,2.0937,-.6308;3.2461,.187,-.0137;2.0787,.6894,1.7483;2.7571,2.0851,.8843;4.1404,-.046,.5842;3.5707,.6822,-.9445;2.6802,-1.0782,-.364; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9630256.1.houk_pod_xgold.q/Gau-32663.inp" -scrdir="/work/9630256.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 E-TS-housan-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 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 1 12 1 12 1 1 1 1 16 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 1 0 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 (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 1 1 1 1 2 2 2 5 5 5 9 9 10 10 14 14 15 15 16 16 18 18 18 20 20 20 2 3 4 10 5 8 14 6 7 9 10 13 11 12 15 16 17 25 18 19 20 21 22 23 24 25 1.5339 1.1033 1.0976 1.5376 1.5043 1.0906 1.9875 1.109 1.0941 1.4512 1.5091 1.0927 1.1057 1.0985 1.3504 1.3564 1.0941 1.3463 1.5135 1.0938 1.5379 1.1036 1.1002 1.1008 1.1031 1.4296 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 8 2 2 2 6 6 7 5 5 10 1 1 1 9 9 11 2 2 15 14 14 17 14 14 18 16 16 16 20 20 21 18 18 18 23 23 24 15 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 25 3 4 10 4 10 10 5 8 14 8 14 14 6 7 9 7 9 9 10 13 13 9 11 12 11 12 12 15 16 16 17 25 25 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 20 110.828 112.3424 97.0845 108.443 114.1621 113.6919 109.3375 121.051 104.1949 120.5334 100.4356 96.0573 111.0617 115.255 76.8382 112.2005 121.029 115.7259 114.2874 121.7687 123.8323 94.1668 115.5276 112.4939 114.6387 111.8898 107.7998 109.9915 121.3331 122.8811 126.5763 120.6258 112.7971 111.7231 124.2861 120.7265 106.0329 112.1349 113.1419 109.5666 108.4821 107.4063 111.8187 109.5157 113.5678 108.3223 105.5076 107.8767 116.7035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 4 10 10 10 2 2 2 3 3 3 4 4 4 1 1 1 8 8 8 14 14 14 1 1 5 5 8 8 2 2 6 6 7 7 5 5 5 13 13 13 2 2 16 16 2 2 15 15 14 17 14 14 14 19 19 19 16 16 16 21 21 21 22 22 22 18 23 24 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 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 16 16 16 16 25 25 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 25 25 25 5 8 14 5 8 14 5 8 14 9 11 12 9 11 12 9 11 12 6 7 9 6 7 9 6 7 9 15 16 15 16 15 16 10 13 10 13 10 13 1 11 12 1 11 12 17 25 17 25 18 19 18 19 20 20 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 15 15 15 74.8239 -138.0618 -31.8409 -163.6891 -16.5749 89.6461 -44.4239 102.6904 -151.0887 1.6118 121.4804 -114.1582 -115.0331 4.8355 129.1969 119.8317 -120.2997 4.0617 -56.8309 174.1665 61.6733 155.8562 26.8536 -85.6396 52.3704 -76.6322 170.8745 -153.3494 52.7762 93.4537 -60.4207 -29.1639 176.9617 -64.5814 111.7181 42.2782 -141.4222 -176.525 -0.2255 44.8509 -75.7318 161.1256 -131.3616 108.0557 -15.0869 3.3519 -177.0047 156.7448 -23.6119 133.9414 -66.454 -16.5373 143.0673 21.7974 -158.5132 51.1266 -68.4162 169.9115 -109.3031 131.1541 9.4818 -171.917 68.0067 -52.6522 -50.7052 -170.7815 68.5596 66.2662 -53.8102 -174.4691 17.9087 140.7184 -103.669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 235 A 224 A 373 235 607.6759171985 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.11754 0.00077 0.00255 0.00441 0.00517 0.00725 0.00801 0.01275 0.01403 0.01667 0.02193 0.02478 0.02740 0.02772 0.03527 0.03987 0.04084 0.04136 0.04341 0.04524 0.04662 0.04752 0.05165 0.05320 0.05740 0.06222 0.06276 0.06809 0.06865 0.07054 0.07873 0.08287 0.08507 0.09427 0.09895 0.10514 0.10658 0.11166 0.12233 0.13387 0.14769 0.18187 0.20545 0.22527 0.23928 0.25359 0.25692 0.27355 0.28386 0.30225 0.30370 0.32455 0.33101 0.33474 0.33666 0.33677 0.34462 0.34529 0.34656 0.34885 0.34927 0.35902 0.35921 0.36185 0.36491 0.36992 0.41157 0.48489 0.49784 8.534839502e-16 0.00000000e+00 Linear search 1 2 0.00000302 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 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 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 2.89482 2.08419 2.07433 2.91132 2.83275 2.05836 3.96981 2.08452 2.06692 2.76723 2.85590 2.06377 2.08840 2.07558 2.56372 2.56924 2.06652 2.54966 2.85820 2.06724 2.90319 2.08585 2.07882 2.07908 2.08580 2.69511 1.94936 1.95973 1.67616 1.89219 2.00185 1.97910 1.92362 2.13726 1.78737 2.11916 1.76500 1.59650 1.98998 2.01127 1.29689 1.96339 2.09495 2.01775 1.98471 2.12683 2.17115 1.62915 2.01875 1.96363 2.00545 1.95642 1.88365 1.92157 2.13220 2.13570 2.20521 2.11472 1.96320 1.96471 2.17120 2.11296 1.85526 1.95302 1.97081 1.91277 1.89639 1.87478 1.94996 1.91003 1.98058 1.88962 1.84371 1.88637 2.03763 1.29000 -2.31945 -0.57668 -2.86332 -0.18959 1.55318 -0.79775 1.87598 -2.66444 0.00756 2.09741 -2.01001 -2.03865 0.05121 2.22698 2.05772 -2.13561 0.04016 -0.91719 3.05684 1.11360 2.68660 0.37745 -1.56579 0.96439 -1.34477 2.99518 -2.85705 0.72741 1.43960 -1.25913 -0.69749 2.88696 -1.16987 1.93949 0.73290 -2.44092 -3.10513 0.00423 0.83148 -1.26923 2.85516 -2.27693 1.90554 -0.25325 0.05252 -3.10087 2.75020 -0.40319 2.39318 -1.02560 -0.25180 2.61261 0.32091 -2.83097 0.86122 -1.22638 2.93889 -2.01364 2.18195 0.06404 -3.01625 1.17438 -0.93405 -0.90262 -2.99517 1.17959 1.14113 -0.95143 -3.05985 0.37250 2.51450 -1.74920 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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1.96339 2.09495 2.01775 1.98471 2.12683 2.17115 1.62915 2.01875 1.96363 2.00545 1.95642 1.88365 1.92157 2.13220 2.13570 2.20521 2.11472 1.96320 1.96471 2.17120 2.11296 1.85526 1.95302 1.97081 1.91277 1.89639 1.87478 1.94996 1.91003 1.98058 1.88962 1.84371 1.88637 2.03763 1.29000 -2.31945 -0.57668 -2.86332 -0.18959 1.55318 -0.79775 1.87598 -2.66444 0.00756 2.09741 -2.01001 -2.03865 0.05121 2.22698 2.05772 -2.13561 0.04016 -0.91719 3.05684 1.11360 2.68660 0.37745 -1.56579 0.96439 -1.34477 2.99518 -2.85705 0.72740 1.43960 -1.25913 -0.69750 2.88696 -1.16987 1.93949 0.73290 -2.44092 -3.10513 0.00423 0.83148 -1.26923 2.85516 -2.27693 1.90554 -0.25325 0.05252 -3.10087 2.75020 -0.40319 2.39318 -1.02560 -0.25180 2.61261 0.32091 -2.83097 0.86122 -1.22638 2.93889 -2.01364 2.18195 0.06404 -3.01625 1.17438 -0.93405 -0.90262 -2.99517 1.17959 1.14113 -0.95143 -3.05985 0.37250 2.51450 -1.74920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000013 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.423409e-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 R25 R26 1 1 1 1 2 2 2 5 5 5 9 9 10 10 14 14 15 15 16 16 18 18 18 20 20 20 2 3 4 10 5 8 14 6 7 9 10 13 11 12 15 16 17 25 18 19 20 21 22 23 24 25 1.5319 1.1029 1.0977 1.5406 1.499 1.0892 2.1007 1.1031 1.0938 1.4644 1.5113 1.0921 1.1051 1.0984 1.3567 1.3596 1.0936 1.3492 1.5125 1.0939 1.5363 1.1038 1.1001 1.1002 1.1038 1.4262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 8 2 2 2 6 6 7 5 5 10 1 1 1 9 9 11 2 2 15 14 14 17 14 14 18 16 16 16 20 20 21 18 18 18 23 23 24 15 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 25 3 4 10 4 10 10 5 8 14 8 14 14 6 7 9 7 9 9 10 13 13 9 11 12 11 12 12 15 16 16 17 25 25 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 20 111.6899 112.2842 96.0367 108.4143 114.6977 113.3942 110.2152 122.4562 102.4086 121.419 101.1271 91.4728 114.0175 115.237 74.3065 112.4938 120.032 115.6083 113.7155 121.8586 124.3978 93.3436 115.6658 112.5075 114.9039 112.0944 107.9253 110.098 122.1658 122.3667 126.3494 121.1647 112.4829 112.5697 124.4007 121.0636 106.2986 111.9 112.9193 109.5937 108.6549 107.4169 111.7245 109.4364 113.479 108.2673 105.6366 108.0808 116.7474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 10 10 10 2 2 2 3 3 3 4 4 4 1 1 1 8 8 8 14 14 14 1 1 5 5 8 8 2 2 6 6 7 7 5 5 5 13 13 13 2 2 16 16 2 2 15 15 14 17 14 14 14 19 19 19 16 16 16 21 21 21 22 22 22 18 23 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 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 16 16 16 16 25 25 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 25 25 5 8 14 5 8 14 5 8 14 9 11 12 9 11 12 9 11 12 6 7 9 6 7 9 6 7 9 15 16 15 16 15 16 10 13 10 13 10 13 1 11 12 1 11 12 17 25 17 25 18 19 18 19 20 20 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 15 15 73.9117 -132.8946 -33.0416 -164.0562 -10.8626 88.9905 -45.7077 107.4859 -152.661 0.4329 120.1728 -115.1648 -116.8058 2.9342 127.5965 117.8987 -122.3614 2.301 -52.551 175.1441 63.8047 153.931 21.6261 -89.7133 55.2553 -77.0496 171.611 -163.6968 41.6774 82.4831 -72.1427 -39.9634 165.4108 -67.0285 111.1247 41.9923 -139.8545 -177.9108 0.2424 47.6402 -72.7217 163.5888 -130.4587 109.1793 -14.5101 3.0091 -177.6668 157.5747 -23.1012 137.119 -58.7624 -14.4268 149.6918 18.3866 -162.2025 49.344 -70.2667 168.3861 -115.373 125.0164 3.6692 -172.8185 67.2869 -53.5169 -51.7161 -171.6107 67.5856 65.3817 -54.5128 -175.3166 21.3429 144.0705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0168552801 0 0 0 0 0 0 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 25 MxSgA2= 25. 1 0.5563 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288585957. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.92D-14 1.28D-09 XBig12= 2.23D+02 7.98D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.92D-14 1.28D-09 XBig12= 2.15D+01 7.07D-01. 75 vectors produced by pass 2 Test12= 1.92D-14 1.28D-09 XBig12= 8.23D-01 1.99D-01. 75 vectors produced by pass 3 Test12= 1.92D-14 1.28D-09 XBig12= 1.49D-02 1.68D-02. 75 vectors produced by pass 4 Test12= 1.92D-14 1.28D-09 XBig12= 1.51D-04 1.52D-03. 75 vectors produced by pass 5 Test12= 1.92D-14 1.28D-09 XBig12= 1.65D-06 1.19D-04. 75 vectors produced by pass 6 Test12= 1.92D-14 1.28D-09 XBig12= 1.52D-08 1.06D-05. 42 vectors produced by pass 7 Test12= 1.92D-14 1.28D-09 XBig12= 1.11D-10 7.84D-07. 4 vectors produced by pass 8 Test12= 1.92D-14 1.28D-09 XBig12= 7.77D-13 6.12D-08. 3 vectors produced by pass 9 Test12= 1.92D-14 1.28D-09 XBig12= 5.85D-15 5.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.18D-15 Solved reduced A of dimension 574 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.21 Bohr**3. 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0.30263 0.48818 0.71733 -4.68431 0.43469 -5.55350 -21.37471 5.51962 -6.40732 -1.33851 4.85953 -49.60623 12.36528 18.40818 -4.09186 -6.47850 -5.99281 7.21423 4.17402 -0.23310 3.13814 1.07432 -2.11800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0.004733 0.174927 0.003061 0.001984 0.007266 0.001995 -0.001857 -0.001055 0.096828 0.004529 0.003742 0.000545 0.012067 -0.194537 -0.176726 0.095781 -0.018044 -0.007521 -0.010992 0.008595 -0.001319 0.003124 0.002418 0.001354 -0.202789 0.008674 -0.068864 -0.004235 0.002510 0.026001 -0.002024 0.003397 0.010208 0.136202 -0.006344 -0.005861 0.002318 -0.025043 0.228591 -0.186348 -0.265063 0.017663 0.007923 0.009379 0.006642 -0.000478 -0.002938 -0.001940 -0.001536 -0.129034 -0.013407 -0.106063 0.001175 -0.004493 -0.033267 0.000029 -0.001540 -0.009153 -0.233030 0.001814 0.002118 -0.002862 0.012977 -0.034054 0.363074 0.169282 0.000381 -0.000403 0.001613 -0.015237 0.001798 -0.000186 -0.000478 0.000183 0.331823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 -0.003884 0.076305 -0.001249 -0.000962 -0.003830 -0.002485 0.003465 0.000882 0.183360 0.003887 0.003467 0.004266 -0.024968 -0.069372 0.008387 -0.059516 0.016816 0.000300 -0.021635 -0.014796 -0.002705 0.001657 0.000494 0.000436 0.021738 0.011103 -0.059358 0.005004 0.002049 0.015627 -0.005490 -0.006307 0.003251 0.329240 -0.003471 -0.000788 -0.004846 0.021981 -0.066170 0.042034 -0.388109 -0.000542 -0.012644 -0.006650 -0.008327 0.004081 0.002761 0.002816 -0.004265 0.012183 0.017222 -0.021070 0.002210 0.001028 -0.004496 -0.003443 0.001991 0.001100 -0.292981 0.000703 0.003581 0.003972 0.001609 0.015715 0.014987 0.038593 -0.001124 0.000986 -0.024035 0.004363 0.000366 0.002435 0.000601 -0.000908 -0.072819 -0.3436 -0.4377 0.8309 0.9216 -0.3271 0.2088 0.1804 0.8375 0.5158 -0.0271 0.0086 0.0184 -3.632 1.158 2.475 -1.296 0.413 0.883 -1.212 0.386 0.826 1 C 13 0.1493 0.181 0.9721 -0.3009 0.9448 -0.1297 0.9419 0.2731 -0.1955 -0.1191 -0.0903 0.2094 -15.982 -12.114 28.096 -5.703 -4.322 10.025 -5.331 -4.041 9.372 2 C 13 0.371 0.7895 -0.4889 -0.5299 0.6124 0.5868 0.7626 0.0414 0.6455 -0.0062 -0.001 0.0072 -3.303 -0.553 3.856 -1.179 -0.197 1.376 -1.102 -0.184 1.286 3 H 1 -0.2872 -0.1599 0.9444 0.6813 0.6589 0.3188 -0.6733 0.735 -0.0803 -0.0053 0.002 0.0033 -2.823 1.074 1.749 -1.007 0.383 0.624 -0.942 0.358 0.583 4 H 1 -0.3178 0.047 0.947 0.9043 0.3152 0.2878 -0.2849 0.9479 -0.1426 -0.0387 0.0109 0.0278 -5.198 1.463 3.734 -1.855 0.522 1.333 -1.734 0.488 1.246 5 C 13 0.505 0.5971 0.6232 -0.4173 0.801 -0.4293 0.7556 0.0432 -0.6536 -0.0077 0.0011 0.0066 -4.118 0.596 3.523 -1.469 0.213 1.257 -1.374 0.199 1.175 6 H 1 0.6987 -0.2951 0.6517 -0.3288 0.6766 0.6589 0.6354 0.6746 -0.3757 -0.0092 0.0037 0.0056 -4.911 1.949 2.962 -1.752 0.695 1.057 -1.638 0.65 0.988 7 H 1 -0.3276 -0.0365 0.9441 0.9398 -0.1153 0.3217 0.0971 0.9927 0.0721 -0.0103 -1.0E-4 0.0104 -5.508 -0.027 5.535 -1.966 -0.01 1.975 -1.837 -0.009 1.846 8 H 1 -0.4763 0.4255 0.7695 -0.2988 0.7447 -0.5968 0.8269 0.5142 0.2275 -0.5989 0.2974 0.3014 -80.36 39.911 40.45 -28.675 14.241 14.433 -26.805 13.313 13.493 9 C 13 -0.34 0.9215 -0.1878 0.4108 0.3252 0.8518 0.8459 0.2125 -0.4891 -0.0079 4.0E-4 0.0075 -1.063 0.055 1.008 -0.379 0.02 0.36 -0.355 0.018 0.336 10 C 13 -0.2817 0.9003 -0.3318 -0.3015 0.2453 0.9214 0.9109 0.3596 0.2024 -0.0083 0.0033 0.0049 -4.41 1.776 2.634 -1.574 0.634 0.94 -1.471 0.593 0.879 11 H 1 0.5492 -0.4482 0.7053 -0.5514 0.4399 0.7089 0.628 0.7782 0.0055 -0.0092 0.0034 0.0058 -4.887 1.799 3.088 -1.744 0.642 1.102 -1.63 0.6 1.03 12 H 1 0.496 0.8373 -0.23 -0.4459 0.4729 0.76 0.7451 -0.2744 0.6079 -0.0403 0.0011 0.0392 -21.489 0.577 20.912 -7.668 0.206 7.462 -7.168 0.193 6.975 13 H 1 0.9405 0.1326 0.3128 -0.294 -0.1442 0.9449 -0.1704 0.9806 0.0966 -0.2263 -0.0159 0.2422 -30.371 -2.129 32.5 -10.837 -0.76 11.597 -10.131 -0.71 10.841 14 C 13 -0.5353 0.8444 0.0178 0.8411 0.5349 -0.0805 0.0775 0.0282 0.9966 -0.1913 -0.1754 0.3668 -25.677 -23.539 49.217 -9.162 -8.399 17.562 -8.565 -7.852 16.417 15 C 13 0.4669 0.8203 0.3304 0.5749 -0.5654 0.5914 -0.6719 0.0862 0.7356 -0.2834 -0.2449 0.5283 -38.029 -32.865 70.894 -13.57 -11.727 25.297 -12.685 -10.963 23.648 16 C 13 0.9295 -0.3687 0.0035 0.0158 0.0494 0.9987 0.3684 0.9282 -0.0518 -0.0247 3.0E-4 0.0244 -13.188 0.169 13.019 -4.706 0.06 4.645 -4.399 0.056 4.343 17 H 1 0.7963 -0.0333 0.604 0.2544 0.9244 -0.2843 -0.5489 0.38 0.7445 -0.0171 0.0077 0.0094 -2.298 1.034 1.264 -0.82 0.369 0.451 -0.767 0.345 0.422 18 C 13 0.6491 0.5791 0.4933 0.6972 -0.1934 -0.6903 -0.3043 0.792 -0.5293 -0.0353 0.0016 0.0338 -18.86 0.851 18.009 -6.73 0.303 6.426 -6.291 0.284 6.007 19 H 1 0.3089 0.0172 0.9509 0.6173 0.757 -0.2142 0.7235 -0.6532 -0.2232 -0.0179 -0.0067 0.0245 -2.397 -0.894 3.291 -0.855 -0.319 1.174 -0.8 -0.298 1.098 20 C 13 0.7636 0.4557 -0.4575 -0.2304 0.8542 0.4662 0.6032 -0.2505 0.7572 -0.0054 5.0E-4 0.0049 -2.87 0.241 2.629 -1.024 0.086 0.938 -0.957 0.08 0.877 21 H 1 -0.007 0.8657 -0.5006 -0.5993 0.3971 0.6951 0.8005 0.3049 0.5161 -0.0044 -0.0012 0.0055 -2.326 -0.627 2.953 -0.83 -0.224 1.054 -0.776 -0.209 0.985 22 H 1 -0.3666 -0.5812 0.7265 -0.3891 0.8051 0.4477 0.8451 0.1185 0.5213 -0.0024 -0.0018 0.0042 -1.27 -0.984 2.254 -0.453 -0.351 0.804 -0.423 -0.328 0.752 23 H 1 0.6285 0.1967 0.7525 -0.2317 0.9709 -0.0602 0.7425 0.1365 -0.6558 -0.0036 -0.0016 0.0052 -1.929 -0.845 2.775 -0.688 -0.302 0.99 -0.644 -0.282 0.926 24 H 1 -2.73028153e-01 6.94019129e-02 2.51780478e-01 2.00001032e+02 9.70794832e+00 1.05410909e+02 -6.08385974e+00 -2.26641853e+00 8.52230952e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 6 1 1 6 1 1 1 6 6 1 1 1 6 6 6 1 6 1 6 1 1 1 1 8 0.000207402 -0.001074549 0.000090832 0.037881216 0.012142594 -0.009748504 -0.000575193 -0.000671934 -0.000079286 0.000115202 0.000100902 -0.000030725 0.001455531 -0.001140935 -0.003292469 -0.002398715 -0.001700959 0.000303604 0.000297595 -0.000083237 -0.000344368 -0.002614656 -0.000853822 0.000317714 -0.021764584 0.001731007 0.011004955 -0.000704574 -0.002162650 0.000716987 0.000495938 -0.000303073 -0.000121821 -0.000253246 0.000056081 0.000152322 -0.000440903 0.000138425 0.000059845 -0.028436182 -0.015189369 -0.001189252 0.004774615 -0.002752156 -0.000608053 0.008380403 0.010907095 0.002573962 0.000052152 0.000238320 -0.001972834 0.002758764 0.000835464 -0.004835471 -0.002467649 0.000929787 0.002431905 0.000382332 -0.001107098 0.000229538 -0.000975978 -0.000058254 -0.000317235 0.000131581 -0.000063320 -0.000003003 0.000196383 0.000361046 -0.000070408 0.000103298 0.000252366 -0.000067967 0.003399267 -0.000531732 0.004799732 0.037881216 0.006993295 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.3913 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288585957. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.92D-14 1.28D-09 XBig12= 2.31D+02 8.68D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.92D-14 1.28D-09 XBig12= 2.34D+01 6.76D-01. 75 vectors produced by pass 2 Test12= 1.92D-14 1.28D-09 XBig12= 8.45D-01 2.39D-01. 75 vectors produced by pass 3 Test12= 1.92D-14 1.28D-09 XBig12= 1.49D-02 2.38D-02. 75 vectors produced by pass 4 Test12= 1.92D-14 1.28D-09 XBig12= 1.47D-04 1.44D-03. 75 vectors produced by pass 5 Test12= 1.92D-14 1.28D-09 XBig12= 1.51D-06 1.08D-04. 75 vectors produced by pass 6 Test12= 1.92D-14 1.28D-09 XBig12= 1.41D-08 1.01D-05. 40 vectors produced by pass 7 Test12= 1.92D-14 1.28D-09 XBig12= 1.06D-10 6.71D-07. 6 vectors produced by pass 8 Test12= 1.92D-14 1.28D-09 XBig12= 7.57D-13 6.64D-08. 3 vectors produced by pass 9 Test12= 1.92D-14 1.28D-09 XBig12= 5.88D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 574 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4109 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288585957. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.92D-14 1.28D-09 XBig12= 2.27D+02 8.67D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.92D-14 1.28D-09 XBig12= 2.31D+01 6.83D-01. 75 vectors produced by pass 2 Test12= 1.92D-14 1.28D-09 XBig12= 8.37D-01 2.39D-01. 75 vectors produced by pass 3 Test12= 1.92D-14 1.28D-09 XBig12= 1.46D-02 2.45D-02. 75 vectors produced by pass 4 Test12= 1.92D-14 1.28D-09 XBig12= 1.43D-04 1.40D-03. 75 vectors produced by pass 5 Test12= 1.92D-14 1.28D-09 XBig12= 1.43D-06 9.34D-05. 75 vectors produced by pass 6 Test12= 1.92D-14 1.28D-09 XBig12= 1.34D-08 1.02D-05. 40 vectors produced by pass 7 Test12= 1.92D-14 1.28D-09 XBig12= 1.03D-10 7.25D-07. 6 vectors produced by pass 8 Test12= 1.92D-14 1.28D-09 XBig12= 7.35D-13 6.32D-08. 3 vectors produced by pass 9 Test12= 1.92D-14 1.28D-09 XBig12= 5.57D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 574 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4193 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288585957. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.92D-14 1.28D-09 XBig12= 2.26D+02 8.64D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.92D-14 1.28D-09 XBig12= 2.30D+01 6.89D-01. 75 vectors produced by pass 2 Test12= 1.92D-14 1.28D-09 XBig12= 8.39D-01 2.38D-01. 75 vectors produced by pass 3 Test12= 1.92D-14 1.28D-09 XBig12= 1.46D-02 2.45D-02. 75 vectors produced by pass 4 Test12= 1.92D-14 1.28D-09 XBig12= 1.44D-04 1.36D-03. 75 vectors produced by pass 5 Test12= 1.92D-14 1.28D-09 XBig12= 1.42D-06 9.38D-05. 75 vectors produced by pass 6 Test12= 1.92D-14 1.28D-09 XBig12= 1.32D-08 1.12D-05. 40 vectors produced by pass 7 Test12= 1.92D-14 1.28D-09 XBig12= 1.02D-10 7.72D-07. 6 vectors produced by pass 8 Test12= 1.92D-14 1.28D-09 XBig12= 7.33D-13 6.35D-08. 3 vectors produced by pass 9 Test12= 1.92D-14 1.28D-09 XBig12= 5.54D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 6.14D-15 Solved reduced A of dimension 574 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4201 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288585957. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.92D-14 1.28D-09 XBig12= 2.26D+02 8.64D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.92D-14 1.28D-09 XBig12= 2.30D+01 6.89D-01. 75 vectors produced by pass 2 Test12= 1.92D-14 1.28D-09 XBig12= 8.39D-01 2.38D-01. 75 vectors produced by pass 3 Test12= 1.92D-14 1.28D-09 XBig12= 1.47D-02 2.45D-02. 75 vectors produced by pass 4 Test12= 1.92D-14 1.28D-09 XBig12= 1.44D-04 1.35D-03. 75 vectors produced by pass 5 Test12= 1.92D-14 1.28D-09 XBig12= 1.42D-06 9.39D-05. 75 vectors produced by pass 6 Test12= 1.92D-14 1.28D-09 XBig12= 1.32D-08 1.13D-05. 40 vectors produced by pass 7 Test12= 1.92D-14 1.28D-09 XBig12= 1.02D-10 7.79D-07. 6 vectors produced by pass 8 Test12= 1.92D-14 1.28D-09 XBig12= 7.33D-13 6.33D-08. 3 vectors produced by pass 9 Test12= 1.92D-14 1.28D-09 XBig12= 5.55D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 574 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4202 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288585957. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.92D-14 1.28D-09 XBig12= 2.26D+02 8.64D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.92D-14 1.28D-09 XBig12= 2.30D+01 6.89D-01. 75 vectors produced by pass 2 Test12= 1.92D-14 1.28D-09 XBig12= 8.39D-01 2.38D-01. 75 vectors produced by pass 3 Test12= 1.92D-14 1.28D-09 XBig12= 1.47D-02 2.45D-02. 75 vectors produced by pass 4 Test12= 1.92D-14 1.28D-09 XBig12= 1.44D-04 1.35D-03. 75 vectors produced by pass 5 Test12= 1.92D-14 1.28D-09 XBig12= 1.42D-06 9.39D-05. 75 vectors produced by pass 6 Test12= 1.92D-14 1.28D-09 XBig12= 1.32D-08 1.13D-05. 40 vectors produced by pass 7 Test12= 1.92D-14 1.28D-09 XBig12= 1.02D-10 7.79D-07. 6 vectors produced by pass 8 Test12= 1.92D-14 1.28D-09 XBig12= 7.33D-13 6.33D-08. 3 vectors produced by pass 9 Test12= 1.92D-14 1.28D-09 XBig12= 5.55D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 574 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -463.832365383228 -463.902145852943 -0.069780469715 -463.990317063589 -0.088171210646 -464.007410687282 -0.017093623693 -464.010117009873 -0.002706322591 -464.011945470811 -0.001828460938 -464.012425102127 -0.000479631316 -464.012678530289 -0.000253428161 -464.012852909744 -0.000174379455 -464.012961691590 -0.000108781846 -464.013010662570 -0.000048970981 -464.013024622939 -0.000013960369 -464.013029270174 -0.000004647235 -464.013030297663 -0.000001027490 -464.013030486216 -0.000000188553 -464.013030514921 -0.000000028705 -464.013030518360 -0.000000003439 -464.013030518861 -0.000000000501 -464.013030518924 -0.000000000063 -464.013030518941 -0.000000000017 -464.013030518943 -0.000000000003 -464.013030519 21 0.4202 4.588769471263e+02 -2.280992329101e+03 7.555010020504e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221108944 LenY= 3221053278 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. 0.4202 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288585957. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.92D-14 1.28D-09 XBig12= 2.26D+02 8.64D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.92D-14 1.28D-09 XBig12= 2.30D+01 6.89D-01. 75 vectors produced by pass 2 Test12= 1.92D-14 1.28D-09 XBig12= 8.39D-01 2.38D-01. 75 vectors produced by pass 3 Test12= 1.92D-14 1.28D-09 XBig12= 1.47D-02 2.45D-02. 75 vectors produced by pass 4 Test12= 1.92D-14 1.28D-09 XBig12= 1.44D-04 1.35D-03. 75 vectors produced by pass 5 Test12= 1.92D-14 1.28D-09 XBig12= 1.42D-06 9.39D-05. 75 vectors produced by pass 6 Test12= 1.92D-14 1.28D-09 XBig12= 1.32D-08 1.13D-05. 40 vectors produced by pass 7 Test12= 1.92D-14 1.28D-09 XBig12= 1.02D-10 7.79D-07. 6 vectors produced by pass 8 Test12= 1.92D-14 1.28D-09 XBig12= 7.33D-13 6.33D-08. 3 vectors produced by pass 9 Test12= 1.92D-14 1.28D-09 XBig12= 5.55D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 574 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.68 Bohr**3. 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-0.961406 11 0.378798e+00 -0.421593 -0.970753 12 0.304592e+00 -0.516281 -1.188781 13 0.274870e+00 -0.560873 -1.291458 0.187305e+04 3.272550 7.535325 1 0.828130e+01 0.918098 2.114000 2 0.382185e+01 0.582274 1.340734 3 0.246523e+01 0.391857 0.902284 4 0.186495e+01 0.270667 0.623233 5 0.168674e+01 0.227048 0.522797 6 0.160836e+01 0.206385 0.475218 7 0.137416e+01 0.138036 0.317840 8 0.130734e+01 0.116388 0.267994 9 0.127406e+01 0.105191 0.242211 10 0.112944e+01 0.052863 0.121722 11 0.112729e+01 0.052034 0.119813 12 0.108547e+01 0.035618 0.082014 13 0.107057e+01 0.029616 0.068194 0.100000e+01 0.000000 0.000000 0.722844e+08 7.859044 18.096118 0.920886e+06 5.964206 13.733092 ght_redo ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3208 0.2258 0.5517 0.6770 -63.9912 -65.0446 -68.3126 4.8565 3.4596 -0.5266 1.7916 0.7382 -2.5298 4.8565 3.4596 -0.5266 23.7189 -7.5796 -1.0529 -0.1054 10.6943 0.2006 4.0012 -1.4696 0.2178 -1.6421 -2197.8527 -393.3698 -254.2056 41.3638 39.3163 5.5841 0.9828 8.4426 0.3623 -453.0328 -423.8861 -111.3947 -5.0927 -1.5232 -5.3197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -464.0130305 0.420155 0. 0.072958 6.621E-9 2.827E-7 0.2146693 0.2252298 -463.7878007 -463.7868565 -463.8355287 C01 [X(C10H14O1)] -0.1280183 0.1240563 0.197895 0.181251 0.0419029 0.0174338 0.1521175 0.1351876 -0.0641319 0.0633102 -0.000084 0.0875976 -1.2876269 0.0750334 0.0689921 -0.3411485 0.0089342 -0.0325062 0.6267739 0.0723934 -0.1008781 0.0344336 -0.1012317 0.0311572 0.0011577 -0.0882497 0.0276645 -0.0493445 -0.0595819 0.0348993 0.0456053 0.0063443 -0.0170976 0.008246 0.0587718 -0.0197728 -0.0320628 0.0090313 -0.1178361 0.4616023 0.0983917 -0.0949946 0.1525788 0.0284263 0.0743397 -0.3823436 -0.0578191 0.118198 0.0666048 -0.0380156 -0.0600012 -0.0260384 -0.0744359 -0.1042895 0.1177121 0.0045798 -0.0146396 0.055657 0.0565267 -0.0612492 0.0291228 -0.0063029 0.0709338 -0.0199368 0.0332453 0.0192658 0.2086437 0.0326585 -0.0124714 0.0800733 -0.0374905 -0.0015668 0.0520222 0.0163252 0.002113 -0.3577101 -0.1584645 0.1890561 -0.4103895 -0.0297433 -0.0432573 -0.3198889 -0.0654133 -0.0614473 0.1735178 -0.0664031 -0.0071696 -0.2070872 0.1532322 0.1253781 0.1303136 0.0896845 0.0913617 -0.0177681 0.0242306 0.0140744 0.2500088 -0.1163623 -0.0690599 0.0121111 -0.1082243 -0.0067826 -0.0983029 0.0009174 -0.0665019 -0.0265998 0.0457267 -0.0229939 -0.1386173 -0.0119258 -0.0037948 -0.0905398 -0.0631111 -0.0049369 0.039677 -0.0205762 0.0443185 0.1197813 0.0755692 0.0712454 0.5885521 -0.0430775 -0.1440056 0.8677448 -0.2630599 -0.0637641 -0.38614 0.2715961 -0.2437092 1.6086188 -0.2112929 0.0143075 0.0507183 0.3924707 -0.0353384 0.2642762 -0.172932 -0.0461577 0.0037127 0.1636431 0.2149136 -0.6530323 0.0135627 -0.0163113 0.0571053 -0.2942715 -0.0302758 0.0168165 -0.079261 -0.0035289 -0.0639714 -0.0455451 0.0072223 -0.0285312 0.0318374 0.1144168 0.1313734 0.1324104 -0.0289184 0.0719906 0.0419355 0.0124608 0.2771135 0.0289644 0.0780525 -0.0034516 -0.0187663 -0.0473992 0.020252 -0.0199043 0.0547117 -0.058424 0.1300814 0.0340132 0.4012564 0.0047182 0.0129763 0.5447478 0.4153507 0.0172341 -0.0588792 0.0117193 0.3379765 -0.0220203 -0.0334264 0.0406614 0.0598449 0.0425242 0.0592958 -0.0491412 -0.0253655 -0.106721 -0.0161884 -0.1056344 -0.0158757 -0.1085079 -0.0824505 -0.0270714 -0.0025816 0.0012383 0.0726909 -0.1977802 -0.0015309 -0.0555752 0.0398871 0.0671698 0.0157916 -0.1187015 0.0107036 0.0106831 0.0179973 0.0036657 0.0159565 -0.1592064 -0.0078232 0.0232472 0.0768593 0.031239 -0.1134679 -1.9042545 0.2797725 0.0001968 -0.372186 -0.6113486 -0.0325345 -0.1527861 -0.0225908 -0.2268037 203.9604725|10.202737|106.6391512|-5.1899962|-4.6788648|84.4487366 -0.000000054 -0.000000138 -0.000000026 0.000000125 -0.000000156 -0.000000152 -0.000000187 -0.000000091 0.000000132 0.000000044 -0.000000030 -0.000000049 0.000000045 -0.000000386 -0.000000150 -0.000000135 -0.000000405 -0.000000007 0.000000147 -0.000000399 -0.000000255 0.000000295 -0.000000055 -0.000000275 0.000000107 -0.000000521 -0.000000248 -0.000000052 -0.000000485 -0.000000088 -0.000000223 -0.000000597 0.000000012 0.000000014 -0.000000516 -0.000000170 0.000000231 -0.000000624 -0.000000390 0.000000056 0.000000176 0.000000017 0.000000212 0.000000291 -0.000000107 -0.000000156 0.000000233 0.000000204 0.000000367 0.000000191 -0.000000259 -0.000000201 0.000000330 0.000000277 -0.000000257 0.000000258 0.000000312 0.000000003 0.000000551 0.000000175 -0.000000205 0.000000144 0.000000221 -0.000000349 0.000000395 0.000000425 -0.000000009 0.000000615 0.000000198 -0.000000015 0.000000740 0.000000238 0.000000197 0.000000480 -0.000000034 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0885,.6406,-.965;-1.4231,-.5549,-.276;-1.5215,1.5724,-.8019;-2.2013,.488,-2.0462;-1.6358,-.4828,1.2061;-1.3389,.4796,1.656;-1.265,-1.3417,1.7728;-1.2644,-1.5068,-.7812;-2.9694,-.6382,.6217;-3.4187,.5529,-.1928;-3.6884,1.4464,.399;-4.2684,.3105,-.8452;-3.5522,-1.5528,.7504;.618,-.0783,-.4164;1.3716,-1.1813,-.1802;1.0836,1.181,-.2019;.9997,-2.1927,.0062;2.3464,1.199,.6305;.7698,2.0612,-.7705;3.2986,.1766,-.0084;2.1517,.9181,1.68;2.8399,2.1821,.6389;4.2011,.0239,.6019;3.6109,.5375,-1.0037;2.7193,-1.1168,-.1683; Gaussian 16 GINC-N6362 ZW519 E-TS-housan-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 69 C1[X(C10H14O)] 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0885,.6406,-.965;-1.4231,-.5549,-.276;-1.5215,1.5724,-.8019;-2.2013,.488,-2.0462;-1.6358,-.4828,1.2061;-1.3389,.4796,1.656;-1.265,-1.3417,1.7728;-1.2644,-1.5068,-.7812;-2.9694,-.6382,.6217;-3.4187,.5529,-.1928;-3.6884,1.4464,.399;-4.2684,.3105,-.8452;-3.5522,-1.5528,.7504;.618,-.0783,-.4164;1.3716,-1.1813,-.1802;1.0836,1.181,-.2019;.9997,-2.1927,.0062;2.3464,1.199,.6305;.7698,2.0612,-.7705;3.2986,.1766,-.0084;2.1517,.9181,1.68;2.8399,2.1821,.6389;4.2011,.0239,.6019;3.6109,.5375,-1.0037;2.7193,-1.1168,-.1683; E-TS-housan-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 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 1 12 1 12 1 1 1 1 16 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 1 0 1 0 1 1 1 1 0 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 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/9630256.1.houk_pod_xgold.q/Gau-32665.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 1 1 1 1 2 2 2 5 5 5 9 9 10 10 14 14 15 15 16 16 18 18 18 20 20 20 2 3 4 10 5 8 14 6 7 9 10 13 11 12 15 16 17 25 18 19 20 21 22 23 24 25 1.5319 1.1029 1.0977 1.5406 1.499 1.0892 2.1007 1.1031 1.0938 1.4644 1.5113 1.0921 1.1051 1.0984 1.3567 1.3596 1.0936 1.3492 1.5125 1.0939 1.5363 1.1038 1.1001 1.1002 1.1038 1.4262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 8 2 2 2 6 6 7 5 5 10 1 1 1 9 9 11 2 2 15 14 14 17 14 14 18 16 16 16 20 20 21 18 18 18 23 23 24 15 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 25 3 4 10 4 10 10 5 8 14 8 14 14 6 7 9 7 9 9 10 13 13 9 11 12 11 12 12 15 16 16 17 25 25 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 20 111.6899 112.2842 96.0367 108.4143 114.6977 113.3942 110.2152 122.4562 102.4086 121.419 101.1271 91.4728 114.0175 115.237 74.3065 112.4938 120.032 115.6083 113.7155 121.8586 124.3978 93.3436 115.6658 112.5075 114.9039 112.0944 107.9253 110.098 122.1658 122.3667 126.3494 121.1647 112.4829 112.5697 124.4007 121.0636 106.2986 111.9 112.9193 109.5937 108.6549 107.4169 111.7245 109.4364 113.479 108.2673 105.6366 108.0808 116.7474 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 4 10 10 10 2 2 2 3 3 3 4 4 4 1 1 1 8 8 8 14 14 14 1 1 5 5 8 8 2 2 6 6 7 7 5 5 5 13 13 13 2 2 16 16 2 2 15 15 14 17 14 14 14 19 19 19 16 16 16 21 21 21 22 22 22 18 23 24 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 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 16 16 16 16 25 25 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 25 25 25 5 8 14 5 8 14 5 8 14 9 11 12 9 11 12 9 11 12 6 7 9 6 7 9 6 7 9 15 16 15 16 15 16 10 13 10 13 10 13 1 11 12 1 11 12 17 25 17 25 18 19 18 19 20 20 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 15 15 15 73.9117 -132.8946 -33.0416 -164.0562 -10.8626 88.9905 -45.7077 107.4859 -152.661 0.4329 120.1728 -115.1648 -116.8058 2.9342 127.5965 117.8987 -122.3614 2.301 -52.551 175.1441 63.8047 153.931 21.6261 -89.7133 55.2553 -77.0496 171.611 -163.6968 41.6774 82.4831 -72.1427 -39.9634 165.4108 -67.0285 111.1247 41.9923 -139.8545 -177.9108 0.2424 47.6402 -72.7217 163.5888 -130.4587 109.1793 -14.5101 3.0091 -177.6668 157.5747 -23.1012 137.119 -58.7624 -14.4268 149.6918 18.3866 -162.2025 49.344 -70.2667 168.3861 -115.373 125.0164 3.6692 -172.8185 67.2869 -53.5169 -51.7161 -171.6107 67.5856 65.3817 -54.5128 -175.3166 21.3429 144.0705 -100.2215 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.11754 0.00077 0.00255 0.00441 0.00517 0.00725 0.00801 0.01275 0.01403 0.01667 0.02193 0.02478 0.02740 0.02772 0.03527 0.03987 0.04084 0.04136 0.04341 0.04524 0.04662 0.04752 0.05165 0.05320 0.05740 0.06222 0.06276 0.06809 0.06865 0.07054 0.07873 0.08287 0.08507 0.09427 0.09895 0.10514 0.10658 0.11166 0.12233 0.13387 0.14769 0.18187 0.20545 0.22527 0.23928 0.25359 0.25692 0.27355 0.28386 0.30225 0.30370 0.32455 0.33101 0.33474 0.33666 0.33677 0.34462 0.34529 0.34656 0.34885 0.34927 0.35902 0.35921 0.36185 0.36491 0.36992 0.41157 0.48489 0.49784 R7 A15 D7 D40 D19 1 0.67318 -0.25906 -0.17402 0.16053 0.15845 D21 D36 D34 D23 D1 Angle between quadratic step and forces= 90.00 degrees. 1 2 0.00000189 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 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 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 2.89482 2.08419 2.07433 2.91132 2.83275 2.05836 3.96981 2.08452 2.06692 2.76723 2.85590 2.06377 2.08840 2.07558 2.56372 2.56924 2.06652 2.54966 2.85820 2.06724 2.90319 2.08585 2.07882 2.07908 2.08580 2.69511 1.94936 1.95973 1.67616 1.89219 2.00185 1.97910 1.92362 2.13726 1.78737 2.11916 1.76500 1.59650 1.98998 2.01127 1.29689 1.96339 2.09495 2.01775 1.98471 2.12683 2.17115 1.62915 2.01875 1.96363 2.00545 1.95642 1.88365 1.92157 2.13220 2.13570 2.20521 2.11472 1.96320 1.96471 2.17120 2.11296 1.85526 1.95302 1.97081 1.91277 1.89639 1.87478 1.94996 1.91003 1.98058 1.88962 1.84371 1.88637 2.03763 1.29000 -2.31945 -0.57668 -2.86332 -0.18959 1.55318 -0.79775 1.87598 -2.66444 0.00756 2.09741 -2.01001 -2.03865 0.05121 2.22698 2.05772 -2.13561 0.04016 -0.91719 3.05684 1.11360 2.68660 0.37745 -1.56579 0.96439 -1.34477 2.99518 -2.85705 0.72741 1.43960 -1.25913 -0.69749 2.88696 -1.16987 1.93949 0.73290 -2.44092 -3.10513 0.00423 0.83148 -1.26923 2.85516 -2.27693 1.90554 -0.25325 0.05252 -3.10087 2.75020 -0.40319 2.39318 -1.02560 -0.25180 2.61261 0.32091 -2.83097 0.86122 -1.22638 2.93889 -2.01364 2.18195 0.06404 -3.01625 1.17438 -0.93405 -0.90262 -2.99517 1.17959 1.14113 -0.95143 -3.05985 0.37250 2.51450 -1.74920 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 2.89482 2.08419 2.07433 2.91132 2.83275 2.05836 3.96981 2.08452 2.06692 2.76723 2.85590 2.06377 2.08840 2.07558 2.56372 2.56924 2.06652 2.54966 2.85820 2.06724 2.90319 2.08585 2.07882 2.07908 2.08580 2.69511 1.94936 1.95973 1.67616 1.89219 2.00185 1.97910 1.92362 2.13726 1.78737 2.11916 1.76500 1.59650 1.98998 2.01127 1.29689 1.96339 2.09495 2.01775 1.98471 2.12683 2.17115 1.62915 2.01875 1.96363 2.00545 1.95642 1.88365 1.92157 2.13220 2.13570 2.20521 2.11472 1.96320 1.96471 2.17120 2.11296 1.85526 1.95302 1.97081 1.91277 1.89639 1.87478 1.94996 1.91003 1.98058 1.88962 1.84371 1.88637 2.03763 1.29000 -2.31945 -0.57668 -2.86332 -0.18959 1.55318 -0.79775 1.87598 -2.66444 0.00756 2.09741 -2.01001 -2.03865 0.05121 2.22698 2.05772 -2.13561 0.04016 -0.91719 3.05684 1.11360 2.68660 0.37745 -1.56579 0.96439 -1.34477 2.99518 -2.85705 0.72741 1.43960 -1.25913 -0.69750 2.88696 -1.16987 1.93949 0.73290 -2.44092 -3.10513 0.00423 0.83148 -1.26923 2.85516 -2.27693 1.90554 -0.25325 0.05252 -3.10087 2.75020 -0.40319 2.39318 -1.02560 -0.25180 2.61261 0.32091 -2.83097 0.86122 -1.22638 2.93889 -2.01364 2.18195 0.06404 -3.01625 1.17438 -0.93405 -0.90262 -2.99517 1.17959 1.14113 -0.95143 -3.05985 0.37250 2.51450 -1.74920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000009 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.065639e-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 R25 R26 1 1 1 1 2 2 2 5 5 5 9 9 10 10 14 14 15 15 16 16 18 18 18 20 20 20 2 3 4 10 5 8 14 6 7 9 10 13 11 12 15 16 17 25 18 19 20 21 22 23 24 25 1.5319 1.1029 1.0977 1.5406 1.499 1.0892 2.1007 1.1031 1.0938 1.4644 1.5113 1.0921 1.1051 1.0984 1.3567 1.3596 1.0936 1.3492 1.5125 1.0939 1.5363 1.1038 1.1001 1.1002 1.1038 1.4262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 8 2 2 2 6 6 7 5 5 10 1 1 1 9 9 11 2 2 15 14 14 17 14 14 18 16 16 16 20 20 21 18 18 18 23 23 24 15 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 25 3 4 10 4 10 10 5 8 14 8 14 14 6 7 9 7 9 9 10 13 13 9 11 12 11 12 12 15 16 16 17 25 25 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 20 111.6899 112.2842 96.0367 108.4143 114.6977 113.3942 110.2152 122.4562 102.4086 121.419 101.1271 91.4728 114.0175 115.237 74.3065 112.4938 120.032 115.6083 113.7155 121.8586 124.3978 93.3436 115.6658 112.5075 114.9039 112.0944 107.9253 110.098 122.1658 122.3667 126.3494 121.1647 112.4829 112.5697 124.4007 121.0636 106.2986 111.9 112.9193 109.5937 108.6549 107.4169 111.7245 109.4364 113.479 108.2673 105.6366 108.0808 116.7474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 10 10 10 2 2 2 3 3 3 4 4 4 1 1 1 8 8 8 14 14 14 1 1 5 5 8 8 2 2 6 6 7 7 5 5 5 13 13 13 2 2 16 16 2 2 15 15 14 17 14 14 14 19 19 19 16 16 16 21 21 21 22 22 22 18 23 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 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 16 16 16 16 25 25 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 25 25 5 8 14 5 8 14 5 8 14 9 11 12 9 11 12 9 11 12 6 7 9 6 7 9 6 7 9 15 16 15 16 15 16 10 13 10 13 10 13 1 11 12 1 11 12 17 25 17 25 18 19 18 19 20 20 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 15 15 73.9117 -132.8946 -33.0416 -164.0562 -10.8626 88.9905 -45.7077 107.4859 -152.661 0.4329 120.1728 -115.1648 -116.8058 2.9342 127.5965 117.8987 -122.3614 2.301 -52.551 175.1441 63.8047 153.931 21.6261 -89.7133 55.2553 -77.0496 171.611 -163.6968 41.6774 82.4831 -72.1427 -39.9634 165.4108 -67.0285 111.1247 41.9923 -139.8545 -177.9108 0.2424 47.6402 -72.7217 163.5888 -130.4587 109.1793 -14.5101 3.0091 -177.6668 157.5747 -23.1012 137.119 -58.7624 -14.4268 149.6918 18.3866 -162.2025 49.344 -70.2667 168.3861 -115.373 125.0164 3.6692 -172.8185 67.2869 -53.5169 -51.7161 -171.6107 67.5856 65.3817 -54.5128 -175.3166 21.3429 144.0705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 235 A 224 A 224 373 235 41 41 602.6179156845 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0165662789 0.000000 1.531875 0.000000 1.102907 2.193599 0.000000 1.097690 2.197006 1.784989 0.000000 2.486100 1.499025 2.875625 3.440893 0.000000 2.730825 2.193149 2.696080 3.801292 1.103082 0.000000 3.478948 2.200344 3.897050 4.336944 1.093764 1.826552 0.000000 2.307375 1.089239 3.089982 2.541097 2.266240 3.145015 2.559306 0.000000 2.220135 1.789942 3.001674 2.996011 1.464354 2.231140 2.173747 2.372706 0.000000 1.540603 2.283961 2.238251 2.218402 2.491674 2.783711 3.477302 3.037998 1.511276 0.000000 2.251582 3.097131 2.480622 3.018111 2.930228 2.834548 3.941254 3.998714 2.216277 1.105135 0.000000 2.208017 3.027940 3.023207 2.397256 3.430424 3.855724 4.313248 3.511468 2.176932 1.098352 1.781819 0.000000 3.145792 2.565582 4.037382 3.716300 2.241701 3.138410 2.514223 2.753532 1.092099 2.311157 3.022764 2.555514 0.000000 2.853548 2.100735 2.729633 3.305343 2.806353 2.904339 3.151845 2.391057 3.776351 4.091847 4.640498 4.920547 4.574510 0.000000 3.988450 2.865707 4.042282 4.362862 3.384412 3.671101 3.285006 2.723208 4.447802 5.094604 5.730969 5.871768 5.024747 1.356661 0.000000 3.307060 3.050014 2.701855 3.830434 3.485069 3.132408 3.972261 3.615625 4.518291 4.545924 4.817000 5.460377 5.465450 1.359581 2.379881 0.000000 4.302058 2.938058 4.602802 4.652430 3.362945 3.915607 2.995620 2.493358 4.306933 5.205803 5.947727 5.894393 4.656545 2.189763 1.093556 3.381089 0.000000 4.746080 4.255240 4.141452 5.324571 4.360892 3.892321 4.560889 4.727764 5.624343 5.859281 6.044234 6.835360 6.509989 2.390521 2.696901 1.512494 3.702255 0.000000 3.197757 3.449275 2.343055 3.595729 4.020684 3.582722 4.710452 4.107113 4.817353 4.489111 4.649852 5.334215 5.835565 2.173877 3.350332 1.093939 4.330316 2.278558 0.000000 5.490945 4.785500 5.080452 5.873468 5.124220 4.936379 5.128698 4.924579 6.352068 6.730310 7.113055 7.614251 7.106301 2.723376 2.363571 2.439691 3.301245 1.536302 3.244566 0.000000 5.005221 4.333019 4.481137 5.746115 4.065963 3.518084 4.097400 4.858719 5.456013 5.888131 6.002199 6.925564 6.285210 2.782036 2.911389 2.179760 3.715554 1.103784 3.036719 2.171610 0.000000 5.407196 5.147991 4.633520 5.957600 5.239781 4.625487 5.527462 5.698234 6.457780 6.520435 6.573973 7.498893 7.404122 3.340623 3.760246 2.189451 4.788042 1.100066 2.507292 2.156744 1.776338 0.000000 6.511122 5.721716 6.092394 6.943959 5.889948 5.657786 5.754477 5.841911 7.201110 7.679402 8.019287 8.597039 7.913423 3.726414 3.173357 3.421067 3.939152 2.195890 4.219990 1.100200 2.482364 2.551926 0.000000 5.700394 5.202286 5.239556 5.905092 5.783711 5.619332 5.917218 5.291174 6.879268 7.076176 7.488149 7.884105 7.665204 3.111471 2.940504 2.728340 3.910437 2.169570 3.232289 1.103758 3.078335 2.448932 1.786057 0.000000 5.180491 4.181709 5.061378 5.505783 4.610574 4.727053 4.437606 4.049355 5.763206 6.361055 6.924561 7.163978 6.353372 2.356994 1.349221 2.820666 2.035856 2.477932 3.776612 1.426193 2.806976 3.398390 2.022454 2.056555 0.000000 C10H14O 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 0 136.1064 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;18;20;25;3;4;6;7;8;11;12;13;17;19;21;22;23;24/rA:25nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0908,.8236,-.8418;-1.4326,-.4781,-.3738;-1.5156,1.7089,-.5228;-2.209,.8615,-1.9325;-1.639,-.6622,1.0995;-1.3324,.2055,1.7077;-1.273,-1.609,1.5069;-1.2837,-1.3292,-1.037;-2.9761,-.7041,.504;-3.4187,.6134,-.0895;-3.6787,1.3928,.6495;-4.2729,.4939,-.7696;-3.5658,-1.6229,.4754;.6118,.0005,-.4401;1.3572,-1.1323,-.4025;1.0886,1.2001,-.0132;.9778,-2.1579,-.3921;2.3546,1.0643,.8031;.7798,2.1678,-.4192;3.2959,.161,-.0082;2.1617,.6072,1.7891;2.8562,2.0274,.979;4.1996,-.1018,.5617;3.6073,.6865,-.9276;2.7054,-1.0809,-.3867; 2.8293384 0.5791521 0.5420589 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 25 MxSgA2= 25. 1 open 1 1 1 -464.013030518940 -464.013030519 1 0.4202 4.588769482376e+02 -2.280992325323e+03 7.555009971605e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221108944 LenY= 3221053278 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. 0.4202 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288585957. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.92D-14 1.28D-09 XBig12= 2.26D+02 8.64D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.92D-14 1.28D-09 XBig12= 2.30D+01 6.89D-01. 75 vectors produced by pass 2 Test12= 1.92D-14 1.28D-09 XBig12= 8.39D-01 2.38D-01. 75 vectors produced by pass 3 Test12= 1.92D-14 1.28D-09 XBig12= 1.47D-02 2.45D-02. 75 vectors produced by pass 4 Test12= 1.92D-14 1.28D-09 XBig12= 1.44D-04 1.35D-03. 75 vectors produced by pass 5 Test12= 1.92D-14 1.28D-09 XBig12= 1.42D-06 9.39D-05. 75 vectors produced by pass 6 Test12= 1.92D-14 1.28D-09 XBig12= 1.32D-08 1.13D-05. 40 vectors produced by pass 7 Test12= 1.92D-14 1.28D-09 XBig12= 1.02D-10 7.79D-07. 6 vectors produced by pass 8 Test12= 1.92D-14 1.28D-09 XBig12= 7.33D-13 6.33D-08. 3 vectors produced by pass 9 Test12= 1.92D-14 1.28D-09 XBig12= 5.55D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 574 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.079 10.228 107.413 -3.979 -0.641 83.556 184.404 10.828 131.380 -5.502 -0.020 99.729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C H H C H H H C C H H H C C C H C H C H H H H O 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 1 13 1 13 1 1 1 1 17 -0.04455 -0.04678 0.00049 0.00055 -0.00106 -0.00342 0.00049 -0.00764 -0.07997 0.02215 -0.00544 -0.00109 0.00410 -0.30890 0.05565 0.07485 -0.00569 -0.03624 -0.00773 0.02998 0.00529 -0.00043 0.00301 0.00147 0.01920 -25.04305 -26.29601 1.09171 1.23468 -0.59693 -7.63765 1.09194 -17.06602 -44.94977 12.45128 -12.16491 -2.43550 9.17383 -173.63070 31.28074 42.07378 -12.70979 -20.37047 -17.28723 16.85026 11.82776 -0.96492 6.72956 3.29286 -5.81952 -8.93598 -9.38307 0.38955 0.44056 -0.21300 -2.72530 0.38963 -6.08958 -16.03920 4.44293 -4.34074 -0.86905 3.27345 -61.95575 11.16175 15.01297 -4.53517 -7.26869 -6.16851 6.01259 4.22044 -0.34431 2.40127 1.17497 -2.07655 -8.35346 -8.77140 0.36416 0.41184 -0.19911 -2.54765 0.36423 -5.69261 -14.99363 4.15330 -4.05778 -0.81240 3.06006 -57.91697 10.43413 14.03430 -4.23953 -6.79486 -5.76640 5.62064 3.94532 -0.32186 2.24474 1.09838 -1.94118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0.002675 0.138244 0.002685 0.000720 0.009359 0.000989 0.000061 -0.000597 0.047748 0.003391 0.002477 0.000601 0.006777 -0.258785 -0.175777 0.051850 -0.016068 -0.013316 -0.007854 0.004725 -0.000691 0.002649 0.001914 0.000299 -0.214253 -0.001817 -0.051238 -0.004270 0.001534 0.017803 0.000599 0.000650 0.005185 0.183160 -0.004711 -0.004812 -0.000482 -0.014973 0.258757 -0.191783 -0.231872 0.014730 0.011878 0.009488 0.006985 0.000237 -0.003110 -0.001531 -0.000610 -0.119628 -0.000858 -0.087006 0.001585 -0.002254 -0.027161 -0.001588 -0.000710 -0.004587 -0.230908 0.001321 0.002335 -0.000119 0.008196 0.000028 0.367560 0.180022 0.001338 0.001438 -0.001634 -0.011711 0.000454 0.000462 -0.000384 0.000311 0.333880 1 2 3 4 5 6 7 8 9 10 11 12 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0.035618 0.082014 13 0.107057e+01 0.029616 0.068194 0.100000e+01 0.000000 0.000000 0.722844e+08 7.859044 18.096118 0.920886e+06 5.964206 13.733092 ght_redo ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3208 0.2258 0.5517 0.6770 -63.9912 -65.0446 -68.3126 4.8565 3.4596 -0.5266 1.7916 0.7382 -2.5298 4.8565 3.4596 -0.5266 23.7189 -7.5796 -1.0529 -0.1054 10.6943 0.2006 4.0012 -1.4696 0.2178 -1.6421 -2197.8525 -393.3698 -254.2056 41.3638 39.3163 5.5841 0.9828 8.4426 0.3623 -453.0328 -423.8861 -111.3947 -5.0927 -1.5232 -5.3197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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