Gaussian 16 GINC-N6363 ZW519 B-TS-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 34 34 186 (5D, 7F) def2SVP 57 57 57 57 C1[X(C8H12O)] C1[X(C8H12O)] C1[X(C8H12O)] C1[X(C8H12O)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 112.085 0 1 AuxInfo=1/0/N:1;2;3;10;11;12;13;16;21;4;5;6;7;8;9;14;15;17;18;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9365,-.56,-.0955;-2.6027,.7741,-.0204;-3.7001,-.197,.0688;-1.8991,-1.0893,-1.0464;-2.5329,1.3738,-.9343;-2.3503,1.3571,.8729;-1.7852,-1.1429,.8153;-4.3,-.4316,-.8125;-4.1166,-.4641,1.0416;.0604,-.1643,-.0901;.5383,1.1121,-.1324;.8683,-1.237,.1714;1.9562,1.2424,.3674;.0328,1.9368,-.6429;.5431,-2.2168,.5288;2.7675,.1027,-.2635;2.0077,1.1623,1.4681;2.4146,2.2027,.0884;2.8283,.2596,-1.3554;3.7918,.0615,.1351;2.2072,-1.1809,-.0242; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9630253.1.houk_pod_xgold.q/Gau-26991.inp" -scrdir="/work/9630253.1.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 B-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 12 12 12 1 1 1 1 1 1 12 12 12 12 1 1 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 1 1 1 2 2 2 3 3 10 10 11 11 12 12 13 13 13 16 16 16 2 3 4 7 10 3 5 6 8 9 11 12 13 14 15 21 16 17 18 19 20 21 1.4931 1.8081 1.089 1.0919 2.0358 1.4682 1.0954 1.0961 1.0916 1.0914 1.3636 1.3681 1.5091 1.0937 1.0925 1.3542 1.5346 1.1049 1.1001 1.1047 1.0999 1.4209 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 4 4 7 1 1 3 3 5 1 1 2 2 8 1 1 11 10 10 13 10 10 15 11 11 11 16 16 17 13 13 13 19 19 20 12 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 21 4 7 10 4 7 10 7 10 10 5 6 5 6 6 8 9 8 9 9 11 12 12 13 14 14 15 21 21 16 17 18 17 18 18 19 20 21 20 21 21 16 119.5802 119.7953 105.2985 102.1497 99.5873 156.5701 117.65 93.6191 88.0283 114.7559 114.4272 117.416 118.3215 111.9697 114.7993 113.8355 120.2587 120.0856 117.2149 121.7121 115.301 122.2008 113.57 123.9398 121.5811 126.152 121.5828 112.254 107.2459 111.5603 112.5132 109.335 108.8901 107.2493 109.2634 111.791 113.1518 108.1943 108.4463 105.8061 116.849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 7 7 10 10 4 4 7 7 10 10 2 2 3 3 4 4 7 7 5 5 6 6 1 1 12 12 1 1 11 11 10 10 10 14 14 14 10 15 11 11 11 17 17 17 18 18 18 13 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 16 16 16 2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 10 10 10 10 10 3 3 3 3 11 11 11 11 12 12 12 12 13 13 13 13 13 13 21 21 16 16 16 16 16 16 16 16 16 21 21 21 5 6 5 6 5 6 8 9 8 9 8 9 11 12 11 12 11 12 11 12 8 9 8 9 13 14 13 14 15 21 15 21 16 17 18 16 17 18 16 16 19 20 21 19 20 21 19 20 21 12 12 12 -31.7747 -163.2214 168.1867 36.74 71.5528 -59.8939 -7.9522 131.0639 -129.1363 9.8798 123.2851 -97.6988 -5.2182 164.8356 -15.7624 154.2914 116.7941 -73.1521 -125.619 44.4348 10.8729 -150.9106 150.1877 -11.5958 159.2534 -31.5391 -10.1123 159.0951 -10.5872 168.1003 159.413 -21.8994 45.3062 -74.391 165.0174 -124.1866 116.1161 -4.4754 11.7431 -169.4019 66.3841 -173.8849 -54.5451 -172.5046 -52.7736 66.5662 -55.6192 64.1119 -176.5483 27.3156 -94.075 150.0435 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 195 A 186 A 309 195 431.6728328605 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 3 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.11213 0.00052 0.00267 0.00442 0.00466 0.00560 0.01173 0.01228 0.01485 0.01602 0.01720 0.02178 0.02480 0.03334 0.03824 0.03954 0.04351 0.04502 0.04741 0.05337 0.05734 0.06168 0.06403 0.06796 0.07005 0.07718 0.08433 0.09119 0.10045 0.10631 0.11011 0.11237 0.12194 0.12327 0.15825 0.20233 0.22395 0.25586 0.28549 0.29423 0.30804 0.32432 0.33272 0.33647 0.34443 0.35010 0.35244 0.35455 0.35964 0.36271 0.36410 0.36634 0.36789 0.37166 0.40699 0.43342 0.49430 2.983724379e-16 0.00000000e+00 Linear search 1 2 0.00000478 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 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 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 2.82151 3.41652 2.05783 2.06340 3.84675 2.77446 2.06994 2.07129 2.06282 2.06240 2.57681 2.58540 2.85172 2.06687 2.06450 2.55913 2.89999 2.08788 2.07886 2.08768 2.07843 2.68509 2.08701 2.09093 1.83792 1.78289 1.73828 2.73278 2.05342 1.63408 1.53585 2.00288 1.99715 2.04925 2.06515 1.95429 2.00358 1.98687 2.09891 2.09589 2.04577 2.12437 2.01221 2.13285 1.98218 2.16315 2.12202 2.20173 2.12207 1.95919 1.87179 1.94714 1.96369 1.90826 1.90049 1.87185 1.90697 1.95118 1.97483 1.88836 1.89274 1.84667 2.03938 -0.55432 -2.84859 2.93534 0.64107 1.24929 -1.04499 -0.13864 2.28764 -2.25382 0.17247 2.15270 -1.70420 -0.08985 2.87798 -0.27464 2.69318 2.03968 -1.27568 -2.19121 0.77662 0.18976 -2.63381 2.62135 -0.20222 2.77932 -0.55046 -0.17646 2.77695 -0.18426 2.93452 2.78264 -0.38177 0.79060 -1.29854 2.87993 -2.16778 2.02627 -0.07845 0.20417 -2.95733 1.15835 -3.03510 -0.95220 -3.01099 -0.92126 1.16164 -0.97096 1.11878 -3.08151 0.47740 -1.64119 2.61946 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 2.82151 3.41652 2.05783 2.06340 3.84675 2.77446 2.06994 2.07129 2.06282 2.06240 2.57681 2.58540 2.85172 2.06687 2.06450 2.55913 2.89999 2.08788 2.07886 2.08768 2.07843 2.68509 2.08701 2.09093 1.83792 1.78289 1.73828 2.73278 2.05342 1.63408 1.53585 2.00288 1.99715 2.04925 2.06515 1.95429 2.00358 1.98687 2.09891 2.09589 2.04577 2.12437 2.01221 2.13285 1.98218 2.16315 2.12202 2.20173 2.12207 1.95919 1.87179 1.94714 1.96369 1.90826 1.90049 1.87185 1.90697 1.95118 1.97483 1.88836 1.89274 1.84667 2.03938 -0.55432 -2.84859 2.93534 0.64107 1.24929 -1.04498 -0.13864 2.28764 -2.25382 0.17247 2.15270 -1.70420 -0.08984 2.87799 -0.27464 2.69319 2.03969 -1.27567 -2.19120 0.77663 0.18976 -2.63381 2.62134 -0.20222 2.77932 -0.55046 -0.17646 2.77695 -0.18426 2.93452 2.78264 -0.38177 0.79060 -1.29854 2.87993 -2.16778 2.02627 -0.07845 0.20417 -2.95733 1.15835 -3.03510 -0.95221 -3.01099 -0.92126 1.16164 -0.97096 1.11878 -3.08151 0.47740 -1.64119 2.61946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000018 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.751724e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 1 2 2 2 3 3 10 10 11 11 12 12 13 13 13 16 16 16 2 3 4 7 10 3 5 6 8 9 11 12 13 14 15 21 16 17 18 19 20 21 1.4931 1.8079 1.089 1.0919 2.0356 1.4682 1.0954 1.0961 1.0916 1.0914 1.3636 1.3681 1.5091 1.0937 1.0925 1.3542 1.5346 1.1049 1.1001 1.1048 1.0999 1.4209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 4 7 1 1 3 3 5 1 1 2 2 8 1 1 11 10 10 13 10 10 15 11 11 11 16 16 17 13 13 13 19 19 20 12 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 21 4 7 10 4 7 10 7 10 10 5 6 5 6 6 8 9 8 9 9 11 12 12 13 14 14 15 21 21 16 17 18 17 18 18 19 20 21 20 21 21 16 119.577 119.8016 105.3053 102.152 99.596 156.577 117.6525 93.626 87.998 114.7567 114.4282 117.4131 118.3244 111.9723 114.7968 113.8394 120.2586 120.0856 117.2137 121.7175 115.2912 122.2035 113.5706 123.9393 121.5827 126.1497 121.5858 112.2534 107.2454 111.5629 112.511 109.3354 108.8902 107.2489 109.2612 111.7943 113.1497 108.1952 108.4461 105.8064 116.8479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 7 10 10 4 4 7 7 10 10 2 2 3 3 4 4 7 7 5 5 6 6 1 1 12 12 1 1 11 11 10 10 10 14 14 14 10 15 11 11 11 17 17 17 18 18 18 13 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 16 16 2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 10 10 10 10 10 3 3 3 3 11 11 11 11 12 12 12 12 13 13 13 13 13 13 21 21 16 16 16 16 16 16 16 16 16 21 21 5 6 5 6 5 6 8 9 8 9 8 9 11 12 11 12 11 12 11 12 8 9 8 9 13 14 13 14 15 21 15 21 16 17 18 16 17 18 16 16 19 20 21 19 20 21 19 20 21 12 12 -31.7599 -163.2123 168.1828 36.7305 71.5791 -59.8733 -7.9435 131.0722 -129.1341 9.8816 123.3406 -97.6437 -5.1478 164.896 -15.7359 154.3079 116.8652 -73.091 -125.5469 44.4969 10.8724 -150.906 150.192 -11.5864 159.2435 -31.5388 -10.1104 159.1074 -10.5571 168.1356 159.4333 -21.8739 45.2982 -74.4009 165.0078 -124.2045 116.0964 -4.4949 11.6978 -169.4427 66.3686 -173.8985 -54.5573 -172.517 -52.7841 66.5571 -55.6317 64.1012 -176.5576 27.353 -94.0334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0116140675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;16;21;4;5;6;7;8;9;14;15;17;18;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9365,-.56,-.0955;-2.6027,.7741,-.0204;-3.7002,-.197,.0688;-1.8991,-1.0893,-1.0464;-2.5329,1.3738,-.9343;-2.3503,1.3571,.8729;-1.7852,-1.1429,.8153;-4.3,-.4317,-.8125;-4.1166,-.4641,1.0416;.0604,-.1643,-.0901;.5383,1.1121,-.1324;.8683,-1.237,.1714;1.9562,1.2424,.3674;.0328,1.9368,-.6429;.5431,-2.2168,.5288;2.7675,.1027,-.2635;2.0077,1.1623,1.4681;2.4146,2.2027,.0884;2.8283,.2596,-1.3554;3.7918,.0615,.1351;2.2072,-1.1809,-.0242; 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4.1890672 0.8159371 0.7082084 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= 195 195 195 195 195 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 21 MxSgA2= 21. 1 0.7068 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6315 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=620452639. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.57D-14 1.52D-09 XBig12= 1.77D+02 6.59D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.57D-14 1.52D-09 XBig12= 1.36D+01 6.43D-01. 63 vectors produced by pass 2 Test12= 1.57D-14 1.52D-09 XBig12= 4.81D-01 1.43D-01. 63 vectors produced by pass 3 Test12= 1.57D-14 1.52D-09 XBig12= 8.31D-03 1.50D-02. 63 vectors produced by pass 4 Test12= 1.57D-14 1.52D-09 XBig12= 8.40D-05 8.45D-04. 63 vectors produced by pass 5 Test12= 1.57D-14 1.52D-09 XBig12= 8.45D-07 8.47D-05. 63 vectors produced by pass 6 Test12= 1.57D-14 1.52D-09 XBig12= 8.35D-09 8.65D-06. 30 vectors produced by pass 7 Test12= 1.57D-14 1.52D-09 XBig12= 6.09D-11 7.31D-07. 4 vectors produced by pass 8 Test12= 1.57D-14 1.52D-09 XBig12= 4.24D-13 8.28D-08. 3 vectors produced by pass 9 Test12= 1.57D-14 1.52D-09 XBig12= 3.18D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 478 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.139 5.500 88.036 0.416 -3.578 64.600 151.254 1.508 103.173 0.755 -5.765 75.814 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H H H C C C C H H C H H H H O 13 13 13 1 1 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 0.09393 0.00559 0.14015 0.00914 0.00101 0.00111 0.01183 -0.00479 -0.00519 0.43984 -0.10051 -0.06942 0.04373 0.01032 0.00852 -0.02641 -0.00746 0.00029 -0.00227 -0.00288 -0.02939 52.80009 3.13942 78.77582 20.41991 2.25774 2.48222 26.44366 -10.71253 -11.60873 247.23118 -56.49628 -39.02331 24.58169 23.06307 19.04536 -14.84570 -16.66247 0.65309 -5.08293 -6.44173 8.90737 18.84038 1.12022 28.10917 7.28633 0.80562 0.88572 9.43576 -3.82250 -4.14229 88.21823 -20.15928 -13.92449 8.77136 8.22948 6.79586 -5.29731 -5.94558 0.23304 -1.81372 -2.29857 3.17837 17.61221 1.04720 26.27678 6.81135 0.75310 0.82798 8.82066 -3.57332 -3.87226 82.46744 -18.84513 -13.01678 8.19957 7.69301 6.35285 -4.95199 -5.55800 0.21785 -1.69548 -2.14873 2.97118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.153109 0.005941 0.113836 0.005212 -0.003763 -0.004256 0.002938 -0.001093 -0.010688 0.372178 0.119663 0.240334 0.025783 0.008118 0.025497 -0.000307 -0.000941 -0.003625 0.001875 -0.003194 0.307733 0.076128 0.026046 0.133084 0.002455 0.003384 0.004002 0.004319 -0.013361 -0.012739 -0.335094 0.265507 0.215437 -0.015060 0.001544 -0.020521 -0.011349 -0.000983 0.001953 0.000414 0.000987 0.173441 0.076981 -0.031987 -0.246920 -0.007668 0.000379 0.000254 -0.007257 0.014455 0.023427 -0.037085 -0.385170 -0.455771 -0.010723 -0.009662 -0.004975 0.011656 0.001924 0.001672 -0.002289 0.002207 -0.481174 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.065853 -0.047367 -0.378730 -0.001131 0.001035 0.001230 -0.000598 -0.007548 -0.009460 0.125990 0.087273 -0.055827 0.003492 0.032674 -0.024051 0.013621 0.001122 -0.002322 0.000588 -0.002572 -0.065520 0.019985 -0.002443 -0.040933 -0.001458 -0.003902 0.003623 -0.002531 0.026666 -0.022605 0.048176 0.304731 -0.112926 0.012803 -0.003486 0.004120 0.006371 -0.003212 -0.000544 0.003596 -0.000982 -0.107223 0.007456 0.003058 0.041909 0.000227 -0.005375 0.005030 -0.000684 0.014449 -0.013256 0.050230 -0.131161 -0.222551 0.001427 0.014662 0.007881 0.001025 -0.001311 -0.002207 0.000433 -0.000638 -0.118319 0.9625 0.2575 -0.0848 0.1157 -0.1072 0.9875 -0.2452 0.9603 0.133 -0.1725 0.0785 0.094 -23.146 10.536 12.61 -8.259 3.759 4.5 -7.721 3.514 4.206 1 C 13 0.7713 0.6296 -0.0929 0.0976 0.0272 0.9949 -0.6289 0.7764 0.0405 -0.0324 -0.0321 0.0646 -4.352 -4.313 8.665 -1.553 -1.539 3.092 -1.452 -1.439 2.89 2 C 13 0.7167 0.6972 0.0138 0.0442 -0.0652 0.9969 -0.696 0.7139 0.0775 -0.2554 -0.2515 0.5069 -34.271 -33.745 68.016 -12.229 -12.041 24.27 -11.432 -11.256 22.688 3 C 13 0.1102 -0.0098 0.9939 0.3264 0.9449 -0.0269 0.9388 -0.3273 -0.1073 -0.0078 0.0021 0.0058 -4.179 1.098 3.08 -1.491 0.392 1.099 -1.394 0.366 1.028 4 H 1 0.7493 0.2519 0.6125 -0.6072 0.6307 0.4833 0.2645 0.734 -0.6255 -0.0066 -0.0017 0.0083 -3.524 -0.924 4.448 -1.257 -0.33 1.587 -1.176 -0.308 1.484 5 H 1 0.8081 0.1746 -0.5625 -0.535 0.6172 -0.577 0.2464 0.7672 0.5921 -0.0065 -0.0018 0.0083 -3.475 -0.943 4.417 -1.24 -0.336 1.576 -1.159 -0.314 1.474 6 H 1 0.2303 0.0656 0.9709 0.8921 0.3844 -0.2376 -0.3888 0.9208 0.03 -0.0079 0.0034 0.0045 -4.217 1.79 2.427 -1.505 0.639 0.866 -1.407 0.597 0.81 7 H 1 0.5876 0.6186 -0.5216 -0.5837 0.7705 0.2563 0.5604 0.1539 0.8138 -0.0327 -0.0028 0.0356 -17.455 -1.514 18.969 -6.228 -0.54 6.769 -5.822 -0.505 6.327 8 H 1 0.6837 0.5992 0.4165 -0.6089 0.783 -0.1269 -0.4022 -0.1668 0.9002 -0.0327 -0.0032 0.036 -17.473 -1.726 19.199 -6.235 -0.616 6.851 -5.828 -0.576 6.404 9 H 1 -0.1596 0.9789 -0.1276 -0.1472 0.1042 0.9836 0.9762 0.1757 0.1275 -0.3622 -0.039 0.4012 -48.601 -5.23 53.831 -17.342 -1.866 19.208 -16.212 -1.744 17.956 10 C 13 -0.4228 0.1861 0.8869 0.7647 -0.4519 0.4594 0.4862 0.8725 0.0487 -0.558 0.2511 0.3068 -74.873 33.701 41.172 -26.717 12.025 14.691 -24.975 11.242 13.733 11 C 13 0.1568 0.2888 0.9444 0.849 0.4491 -0.2783 -0.5046 0.8455 -0.1748 -0.5426 0.2478 0.2948 -72.81 33.255 39.554 -25.98 11.866 14.114 -24.287 11.093 13.194 12 C 13 0.0436 0.9192 -0.3914 -0.3087 0.385 0.8697 0.9501 0.0829 0.3006 -0.0155 -0.0146 0.0301 -2.08 -1.964 4.044 -0.742 -0.701 1.443 -0.694 -0.655 1.349 13 C 13 -0.556 0.6847 -0.4713 -0.4297 0.2485 0.8681 0.7115 0.6851 0.156 -0.0351 -0.0037 0.0388 -18.716 -1.995 20.711 -6.678 -0.712 7.39 -6.243 -0.665 6.908 14 H 1 0.3779 0.8771 -0.2964 0.1005 0.2794 0.9549 0.9204 -0.3907 0.0175 -0.0335 -0.0022 0.0358 -17.9 -1.193 19.093 -6.387 -0.426 6.813 -5.971 -0.398 6.369 15 H 1 -0.5707 0.8166 0.0864 0.6183 0.4966 -0.6092 0.5403 0.2943 0.7883 -0.0208 0.0044 0.0164 -2.786 0.584 2.202 -0.994 0.208 0.786 -0.929 0.195 0.734 16 C 13 0.8485 -0.1359 0.5114 -0.0432 0.9454 0.323 -0.5274 -0.2962 0.7963 -0.0031 -0.0015 0.0045 -1.631 -0.791 2.422 -0.582 -0.282 0.864 -0.544 -0.264 0.808 17 H 1 0.9008 0.3813 0.2079 -0.3937 0.5146 0.7617 -0.1835 0.768 -0.6136 -0.0047 5.0E-4 0.0043 -2.526 0.247 2.279 -0.901 0.088 0.813 -0.842 0.082 0.76 18 H 1 -0.4981 -0.0174 0.867 -0.1765 0.9809 -0.0818 0.849 0.1937 0.4916 -0.0044 3.0E-4 0.0041 -2.328 0.145 2.183 -0.831 0.052 0.779 -0.777 0.048 0.728 19 H 1 0.8885 0.427 0.1678 -0.4526 0.7559 0.4731 0.0752 -0.4963 0.8649 -0.0046 0.0021 0.0025 -2.463 1.135 1.327 -0.879 0.405 0.474 -0.821 0.379 0.443 20 H 1 -1.48418987e-01 3.64578354e-01 1.58015888e-02 1.76139327e+02 5.50038377e+00 8.80359150e+01 4.16252410e-01 -3.57787963e+00 6.46003388e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 1 1 1 1 1 1 6 6 6 6 1 1 6 1 1 1 1 8 -0.000015520 0.000000818 -0.000004792 0.000000824 0.000006742 0.000006981 0.000005487 -0.000000495 -0.000008700 -0.000003444 0.000003545 -0.000000967 -0.000005169 -0.000001830 -0.000002709 0.000005138 0.000002658 -0.000000896 0.000023327 0.000000883 0.000002338 0.000001902 -0.000004542 0.000000083 -0.000002740 0.000001065 0.000001857 -0.000004363 -0.000008911 0.000020340 -0.000001556 0.000010348 -0.000014708 -0.000004401 -0.000006722 -0.000010393 0.000000210 -0.000004763 0.000002696 -0.000000410 0.000000218 0.000002323 -0.000001179 -0.000002010 -0.000004431 0.000002420 0.000000289 -0.000001810 0.000001388 0.000000500 0.000000940 -0.000001012 -0.000000652 -0.000001202 -0.000003776 -0.000000900 0.000000190 0.000002216 0.000000058 -0.000002315 0.000000655 0.000003701 0.000015177 0.000023327 0.000006306 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.7072 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6315 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=620452639. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.57D-14 1.52D-09 XBig12= 1.77D+02 6.59D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.57D-14 1.52D-09 XBig12= 1.36D+01 6.43D-01. 63 vectors produced by pass 2 Test12= 1.57D-14 1.52D-09 XBig12= 4.80D-01 1.43D-01. 63 vectors produced by pass 3 Test12= 1.57D-14 1.52D-09 XBig12= 8.31D-03 1.50D-02. 63 vectors produced by pass 4 Test12= 1.57D-14 1.52D-09 XBig12= 8.40D-05 8.44D-04. 63 vectors produced by pass 5 Test12= 1.57D-14 1.52D-09 XBig12= 8.45D-07 8.46D-05. 63 vectors produced by pass 6 Test12= 1.57D-14 1.52D-09 XBig12= 8.34D-09 8.64D-06. 30 vectors produced by pass 7 Test12= 1.57D-14 1.52D-09 XBig12= 6.09D-11 7.31D-07. 4 vectors produced by pass 8 Test12= 1.57D-14 1.52D-09 XBig12= 4.24D-13 8.28D-08. 3 vectors produced by pass 9 Test12= 1.57D-14 1.52D-09 XBig12= 3.18D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 478 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -386.525416303872 -386.586381496889 -0.060965193017 -386.665525822540 -0.079144325652 -386.677938745796 -0.012412923256 -386.679913983661 -0.001975237865 -386.681227384240 -0.001313400579 -386.681463227588 -0.000235843348 -386.681544110772 -0.000080883184 -386.681581215154 -0.000037104381 -386.681595722126 -0.000014506972 -386.681602075183 -0.000006353057 -386.681603481191 -0.000001406008 -386.681603788566 -0.000000307375 -386.681603869245 -0.000000080679 -386.681603886887 -0.000000017641 -386.681603889544 -0.000000002658 -386.681603890098 -0.000000000553 -386.681603890273 -0.000000000176 -386.681603890312 -0.000000000039 -386.681603890323 -0.000000000011 -386.681603890 20 0.7072 3.824571522981e+02 -1.760370720353e+03 5.595668859808e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144294 LenY= 3221105828 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. 0.7072 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6315 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=620452639. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.57D-14 1.52D-09 XBig12= 1.77D+02 6.59D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.57D-14 1.52D-09 XBig12= 1.36D+01 6.43D-01. 63 vectors produced by pass 2 Test12= 1.57D-14 1.52D-09 XBig12= 4.80D-01 1.43D-01. 63 vectors produced by pass 3 Test12= 1.57D-14 1.52D-09 XBig12= 8.31D-03 1.50D-02. 63 vectors produced by pass 4 Test12= 1.57D-14 1.52D-09 XBig12= 8.40D-05 8.44D-04. 63 vectors produced by pass 5 Test12= 1.57D-14 1.52D-09 XBig12= 8.45D-07 8.46D-05. 63 vectors produced by pass 6 Test12= 1.57D-14 1.52D-09 XBig12= 8.34D-09 8.64D-06. 30 vectors produced by pass 7 Test12= 1.57D-14 1.52D-09 XBig12= 6.09D-11 7.31D-07. 4 vectors produced by pass 8 Test12= 1.57D-14 1.52D-09 XBig12= 4.24D-13 8.28D-08. 3 vectors produced by pass 9 Test12= 1.57D-14 1.52D-09 XBig12= 3.18D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 478 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.097 5.504 88.039 0.408 -3.572 64.599 151.212 1.513 103.175 0.745 -5.757 75.812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H H H C C C C H H C H H H H O 13 13 13 1 1 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 0.09395 0.00559 0.14019 0.00914 0.00101 0.00111 0.01185 -0.00479 -0.00519 0.44004 -0.10054 -0.06946 0.04375 0.01033 0.00852 -0.02637 -0.00746 0.00029 -0.00228 -0.00288 -0.02940 52.80761 3.14470 78.80236 20.42026 2.25506 2.48145 26.48452 -10.71113 -11.60805 247.34710 -56.51395 -39.04082 24.59173 23.07628 19.05029 -14.82501 -16.67599 0.65027 -5.08722 -6.43409 8.90974 18.84307 1.12211 28.11864 7.28646 0.80466 0.88544 9.45034 -3.82200 -4.14204 88.25960 -20.16558 -13.93074 8.77494 8.23419 6.79762 -5.28993 -5.95041 0.23203 -1.81525 -2.29584 3.17922 17.61472 1.04896 26.28564 6.81147 0.75221 0.82772 8.83429 -3.57285 -3.87203 82.50611 -18.85102 -13.02262 8.20292 7.69742 6.35449 -4.94509 -5.56251 0.21691 -1.69691 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 1-A -386.6816039 0.707162 0. 0.214596 8.213E-9 2.129E-7 0.1782743 0.1877602 -386.4938437 -386.4928995 -386.5386402 C01 [X(C8H12O1)] -0.1485627 0.3644451 0.0157058 -0.7011974 -0.0138513 -0.0177496 0.1966269 -0.077399 -0.0101359 0.0026896 0.0133739 0.0406456 0.5448819 -0.0262608 -0.0057132 -0.1645825 0.0636043 -0.0009439 -0.04937 -0.0027256 0.0485159 -0.4675964 0.0780441 0.0274507 -0.527469 -0.1438506 -0.0062428 0.0209427 -0.0425528 0.0971704 0.1038878 0.0365834 -0.0193761 0.0905701 0.0202893 -0.0182341 -0.0009272 -0.037833 0.0218644 0.0613025 -0.0380545 0.0221098 0.0576919 -0.0146229 0.0518837 0.0232912 0.0775686 -0.0235122 0.0533618 -0.0566929 -0.0399205 0.0556562 -0.014026 -0.0429036 -0.0388005 -0.0602757 -0.0173119 0.1655499 0.0545981 -0.0009919 0.0974335 0.0179429 0.0189151 -0.0003556 0.0229623 0.0017306 -0.1027331 -0.0595846 -0.0223668 0.0746448 0.1127527 -0.0068514 -0.0293643 -0.027174 -0.0252735 -0.0765404 -0.0417602 0.0079862 0.0578767 0.0971325 0.0209228 0.0430408 0.0427897 -0.0368046 0.4461586 0.0013526 0.0038087 0.3638094 -0.1267756 -0.0434248 -0.123107 0.2227528 -0.1784212 -0.0632092 0.0442591 0.1747153 -0.270211 -0.0487891 -0.0539832 0.1429023 -0.225402 -0.1082544 1.4565019 -0.246411 -0.0858522 -0.029454 0.2936506 -0.0927467 -0.0649339 -0.1458286 -0.0311908 0.1398529 0.1320287 -0.0217842 -0.005132 0.0291692 0.0079817 0.1205691 -0.008854 0.1038026 -0.0190629 0.0382275 -0.0576225 0.0246597 -0.0120185 0.0510247 -0.0481729 0.1061053 0.0706715 0.0205658 -0.0528822 0.0245152 -0.0364215 -0.0340288 0.0462645 0.0196976 0.0647535 0.117183 0.484234 0.0042685 -0.0253995 0.513616 0.4297902 -0.0703603 -0.1367257 -0.0118556 0.3574438 -0.0365663 -0.0398533 0.0018683 0.0497665 0.0514987 0.0284491 -0.0700748 -0.0492439 -0.1236364 -0.0243141 -0.0926686 0.0103106 -0.1052464 -0.0783883 0.0179479 0.0261461 0.054098 0.0637415 0.0255547 0.0079999 -0.0200006 -0.1273813 -0.0009246 0.0099958 0.0837808 0.007837 -0.1512696 -0.2042211 -0.007044 -0.0313473 0.0175068 0.060571 0.0067528 -0.0755641 0.0021819 0.038472 -1.8064108 0.2777014 0.0753598 -0.3339608 -0.6255779 0.0856887 0.1543356 -0.0026777 -0.2655667 176.0964985|5.5040289|88.040897|0.4123711|-3.5665137|64.5972534 -0.000000047 0.000000060 0.000000238 0.000000034 0.000000110 -0.000000061 -0.000000014 0.000000184 0.000000217 -0.000000100 -0.000000164 0.000000355 0.000000023 -0.000000109 -0.000000205 0.000000093 0.000000311 -0.000000211 -0.000000031 0.000000266 0.000000363 -0.000000060 0.000000008 0.000000291 0.000000011 0.000000434 0.000000293 -0.000000018 -0.000000038 0.000000059 0.000000044 -0.000000069 -0.000000260 -0.000000063 -0.000000011 0.000000279 0.000000070 -0.000000031 -0.000000341 0.000000065 -0.000000168 -0.000000438 -0.000000095 0.000000081 0.000000526 -0.000000016 -0.000000211 -0.000000110 0.000000107 0.000000231 -0.000000328 0.000000107 -0.000000112 -0.000000590 -0.000000047 -0.000000471 -0.000000148 -0.000000000 -0.000000170 -0.000000140 -0.000000065 -0.000000128 0.000000210 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;16;21;4;5;6;7;8;9;14;15;17;18;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9364,-.5598,-.0954;-2.6028,.7742,-.0212;-3.7,-.1971,.0691;-1.8991,-1.0899,-1.0459;-2.5334,1.3731,-.9357;-2.3503,1.358,.8715;-1.7846,-1.142,.8158;-4.3,-.4327,-.8118;-4.1162,-.4635,1.0422;.0603,-.1641,-.0902;.5383,1.1122,-.1319;.8681,-1.2371,.1708;1.9563,1.2422,.3678;.0328,1.9373,-.6419;.5427,-2.2171,.5275;2.7674,.1027,-.2634;2.0079,1.1618,1.4686;2.4147,2.2026,.0891;2.8279,.2598,-1.3553;3.7918,.0613,.1348;2.2071,-1.1809,-.0243; Gaussian 16 GINC-N6363 ZW519 B-TS-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 57 C1[X(C8H12O)] 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 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;16;21;4;5;6;7;8;9;14;15;17;18;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9364,-.5598,-.0954;-2.6028,.7742,-.0212;-3.7,-.1971,.0691;-1.8991,-1.0899,-1.0459;-2.5334,1.3731,-.9357;-2.3503,1.358,.8715;-1.7846,-1.142,.8158;-4.3,-.4327,-.8118;-4.1162,-.4635,1.0422;.0603,-.1641,-.0902;.5383,1.1122,-.1319;.8681,-1.2371,.1708;1.9563,1.2422,.3678;.0328,1.9373,-.6419;.5427,-2.2171,.5275;2.7674,.1027,-.2634;2.0079,1.1618,1.4686;2.4147,2.2026,.0891;2.8279,.2598,-1.3553;3.7918,.0613,.1348;2.2071,-1.1809,-.0243; B-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 12 12 12 1 1 1 1 1 1 12 12 12 12 1 1 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 0 3.6000000 3.6000000 3.6000000 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/9630253.1.houk_pod_xgold.q/Gau-26992.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 1 1 1 1 1 2 2 2 3 3 10 10 11 11 12 12 13 13 13 16 16 16 2 3 4 7 10 3 5 6 8 9 11 12 13 14 15 21 16 17 18 19 20 21 1.4931 1.8079 1.089 1.0919 2.0356 1.4682 1.0954 1.0961 1.0916 1.0914 1.3636 1.3681 1.5091 1.0937 1.0925 1.3542 1.5346 1.1049 1.1001 1.1048 1.0999 1.4209 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 4 4 7 1 1 3 3 5 1 1 2 2 8 1 1 11 10 10 13 10 10 15 11 11 11 16 16 17 13 13 13 19 19 20 12 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 21 4 7 10 4 7 10 7 10 10 5 6 5 6 6 8 9 8 9 9 11 12 12 13 14 14 15 21 21 16 17 18 17 18 18 19 20 21 20 21 21 16 119.577 119.8016 105.3053 102.152 99.596 156.577 117.6525 93.626 87.998 114.7567 114.4282 117.4131 118.3244 111.9723 114.7968 113.8394 120.2586 120.0856 117.2137 121.7175 115.2912 122.2035 113.5706 123.9393 121.5827 126.1497 121.5858 112.2534 107.2454 111.5629 112.511 109.3354 108.8902 107.2489 109.2612 111.7943 113.1497 108.1952 108.4461 105.8064 116.8479 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 7 7 10 10 4 4 7 7 10 10 2 2 3 3 4 4 7 7 5 5 6 6 1 1 12 12 1 1 11 11 10 10 10 14 14 14 10 15 11 11 11 17 17 17 18 18 18 13 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 16 16 16 2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 10 10 10 10 10 3 3 3 3 11 11 11 11 12 12 12 12 13 13 13 13 13 13 21 21 16 16 16 16 16 16 16 16 16 21 21 21 5 6 5 6 5 6 8 9 8 9 8 9 11 12 11 12 11 12 11 12 8 9 8 9 13 14 13 14 15 21 15 21 16 17 18 16 17 18 16 16 19 20 21 19 20 21 19 20 21 12 12 12 -31.7599 -163.2123 168.1828 36.7305 71.5791 -59.8733 -7.9435 131.0722 -129.1341 9.8816 123.3406 -97.6437 -5.1478 164.896 -15.7359 154.3079 116.8652 -73.091 -125.5469 44.4969 10.8724 -150.906 150.192 -11.5864 159.2435 -31.5388 -10.1104 159.1074 -10.5571 168.1356 159.4333 -21.8739 45.2982 -74.4009 165.0078 -124.2045 116.0964 -4.4949 11.6978 -169.4427 66.3686 -173.8985 -54.5573 -172.517 -52.7841 66.5571 -55.6317 64.1012 -176.5576 27.353 -94.0334 150.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.11213 0.00052 0.00267 0.00442 0.00466 0.00560 0.01173 0.01228 0.01485 0.01602 0.01720 0.02178 0.02480 0.03334 0.03824 0.03954 0.04351 0.04502 0.04741 0.05337 0.05734 0.06168 0.06403 0.06796 0.07005 0.07718 0.08433 0.09119 0.10045 0.10631 0.11011 0.11237 0.12194 0.12327 0.15825 0.20233 0.22395 0.25586 0.28549 0.29423 0.30804 0.32432 0.33272 0.33647 0.34443 0.35010 0.35244 0.35455 0.35964 0.36271 0.36410 0.36634 0.36789 0.37166 0.40699 0.43342 0.49430 R5 R2 D4 D1 D24 1 -0.67436 0.57000 0.19823 -0.18675 -0.11482 D3 D21 D2 A3 A9 Angle between quadratic step and forces= 81.24 degrees. 1 2 0.00000544 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 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 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 2.82151 3.41652 2.05783 2.06340 3.84675 2.77446 2.06994 2.07129 2.06282 2.06240 2.57681 2.58540 2.85172 2.06687 2.06450 2.55913 2.89999 2.08788 2.07886 2.08768 2.07843 2.68509 2.08701 2.09093 1.83792 1.78289 1.73828 2.73278 2.05342 1.63408 1.53585 2.00288 1.99715 2.04925 2.06515 1.95429 2.00358 1.98687 2.09891 2.09589 2.04577 2.12437 2.01221 2.13285 1.98218 2.16315 2.12202 2.20173 2.12207 1.95919 1.87179 1.94714 1.96369 1.90826 1.90049 1.87185 1.90697 1.95118 1.97483 1.88836 1.89274 1.84667 2.03938 -0.55432 -2.84859 2.93534 0.64107 1.24929 -1.04499 -0.13864 2.28764 -2.25382 0.17247 2.15270 -1.70420 -0.08985 2.87798 -0.27464 2.69318 2.03968 -1.27568 -2.19121 0.77662 0.18976 -2.63381 2.62135 -0.20222 2.77932 -0.55046 -0.17646 2.77695 -0.18426 2.93452 2.78264 -0.38177 0.79060 -1.29854 2.87993 -2.16778 2.02627 -0.07845 0.20417 -2.95733 1.15835 -3.03510 -0.95220 -3.01099 -0.92126 1.16164 -0.97096 1.11878 -3.08151 0.47740 -1.64119 2.61946 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 2.82151 3.41652 2.05783 2.06340 3.84675 2.77446 2.06994 2.07129 2.06282 2.06240 2.57681 2.58540 2.85172 2.06687 2.06450 2.55913 2.89999 2.08788 2.07886 2.08768 2.07843 2.68509 2.08701 2.09093 1.83792 1.78289 1.73828 2.73278 2.05342 1.63408 1.53585 2.00288 1.99715 2.04925 2.06515 1.95429 2.00358 1.98687 2.09891 2.09589 2.04577 2.12437 2.01221 2.13285 1.98218 2.16315 2.12202 2.20173 2.12207 1.95919 1.87179 1.94714 1.96369 1.90826 1.90049 1.87185 1.90697 1.95118 1.97483 1.88836 1.89274 1.84667 2.03938 -0.55432 -2.84859 2.93534 0.64107 1.24929 -1.04499 -0.13864 2.28764 -2.25382 0.17247 2.15270 -1.70420 -0.08984 2.87799 -0.27463 2.69319 2.03969 -1.27567 -2.19120 0.77663 0.18976 -2.63381 2.62134 -0.20222 2.77932 -0.55046 -0.17646 2.77695 -0.18426 2.93452 2.78264 -0.38177 0.79060 -1.29854 2.87993 -2.16778 2.02626 -0.07845 0.20417 -2.95733 1.15835 -3.03510 -0.95221 -3.01099 -0.92126 1.16164 -0.97096 1.11878 -3.08151 0.47740 -1.64119 2.61946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000020 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.252181e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 1 2 2 2 3 3 10 10 11 11 12 12 13 13 13 16 16 16 2 3 4 7 10 3 5 6 8 9 11 12 13 14 15 21 16 17 18 19 20 21 1.4931 1.8079 1.089 1.0919 2.0356 1.4682 1.0954 1.0961 1.0916 1.0914 1.3636 1.3681 1.5091 1.0937 1.0925 1.3542 1.5346 1.1049 1.1001 1.1048 1.0999 1.4209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 4 7 1 1 3 3 5 1 1 2 2 8 1 1 11 10 10 13 10 10 15 11 11 11 16 16 17 13 13 13 19 19 20 12 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 21 4 7 10 4 7 10 7 10 10 5 6 5 6 6 8 9 8 9 9 11 12 12 13 14 14 15 21 21 16 17 18 17 18 18 19 20 21 20 21 21 16 119.577 119.8016 105.3053 102.152 99.596 156.577 117.6525 93.626 87.998 114.7567 114.4282 117.4131 118.3244 111.9723 114.7968 113.8394 120.2586 120.0856 117.2137 121.7175 115.2912 122.2035 113.5706 123.9393 121.5827 126.1497 121.5858 112.2534 107.2454 111.5629 112.511 109.3354 108.8902 107.2489 109.2612 111.7943 113.1497 108.1952 108.4461 105.8064 116.8479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 7 10 10 4 4 7 7 10 10 2 2 3 3 4 4 7 7 5 5 6 6 1 1 12 12 1 1 11 11 10 10 10 14 14 14 10 15 11 11 11 17 17 17 18 18 18 13 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 16 16 2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 10 10 10 10 10 3 3 3 3 11 11 11 11 12 12 12 12 13 13 13 13 13 13 21 21 16 16 16 16 16 16 16 16 16 21 21 5 6 5 6 5 6 8 9 8 9 8 9 11 12 11 12 11 12 11 12 8 9 8 9 13 14 13 14 15 21 15 21 16 17 18 16 17 18 16 16 19 20 21 19 20 21 19 20 21 12 12 -31.7599 -163.2123 168.1828 36.7305 71.5791 -59.8733 -7.9435 131.0722 -129.1341 9.8816 123.3406 -97.6437 -5.1478 164.896 -15.7359 154.3079 116.8652 -73.091 -125.5469 44.4969 10.8724 -150.906 150.192 -11.5864 159.2435 -31.5388 -10.1104 159.1074 -10.5571 168.1356 159.4333 -21.8739 45.2982 -74.4009 165.0078 -124.2045 116.0964 -4.4949 11.6978 -169.4427 66.3686 -173.8985 -54.5573 -172.517 -52.7841 66.5571 -55.6317 64.1012 -176.5576 27.353 -94.0334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 195 A 186 A 186 309 195 34 34 431.6766923517 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0116141678 0.000000 1.493081 0.000000 1.807945 1.468179 0.000000 1.088955 2.240576 2.298557 0.000000 2.190631 1.095363 2.199136 2.545764 0.000000 2.187298 1.096080 2.209977 3.141995 1.816492 0.000000 1.091906 2.245454 2.262540 1.865948 3.155073 2.563855 0.000000 2.472989 2.227626 1.091600 2.500131 2.529236 3.137138 3.078875 0.000000 2.460641 2.225562 1.091375 3.109356 3.128955 2.542723 2.438880 1.863416 0.000000 2.035612 2.824455 3.763826 2.368527 3.131419 3.008778 2.276110 4.427768 4.337652 0.000000 2.986917 3.161193 4.440509 3.409680 3.185894 3.067767 3.372788 5.124285 5.052322 1.363587 0.000000 2.897433 4.016148 4.686080 3.026519 4.428107 4.193257 2.731631 5.321818 5.118705 1.368135 2.391567 0.000000 4.314567 4.599527 5.844183 4.722472 4.676977 4.337465 4.458640 6.583156 6.343445 2.404652 1.509067 2.714738 0.000000 3.226764 2.946894 4.358297 3.613740 2.643892 2.881794 3.861289 4.941508 5.080721 2.172786 1.093743 3.381492 2.280881 0.000000 3.046425 4.375301 4.721308 3.115903 4.949069 4.611833 2.579754 5.331920 5.004547 2.197438 3.393984 1.092489 3.740381 4.345786 0.000000 4.753286 5.417479 6.482902 4.879687 5.492297 5.390259 4.840959 7.108841 7.029200 2.725742 2.450599 2.364510 1.534610 3.314682 3.310022 0.000000 4.579059 4.860849 6.031987 5.163085 5.142834 4.403240 4.485148 6.894327 6.350398 2.825023 2.173370 2.955968 1.104859 2.992685 3.801203 2.167606 0.000000 5.157314 5.218041 6.568781 5.544195 5.120808 4.902115 5.417458 7.269375 7.118242 3.343179 2.181431 3.772262 1.100085 2.505660 4.819769 2.158319 1.775305 0.000000 4.995828 5.615788 6.697101 4.925681 5.491785 5.742661 5.287134 7.182034 7.381857 3.072426 2.732305 2.900078 2.166569 3.336982 3.860311 1.104751 3.075739 2.455885 0.000000 5.766442 6.436125 7.496544 5.925055 6.547971 6.320557 5.745247 8.161939 7.977176 3.745059 3.429409 3.199221 2.195005 4.272323 3.987703 1.099860 2.484432 2.546307 1.785775 0.000000 4.190390 5.192043 5.989121 4.232334 5.461333 5.293197 4.079256 6.597064 6.452565 2.376260 2.838110 1.354233 2.467472 3.851217 2.036676 1.420888 2.785111 3.391811 2.057367 2.019896 0.000000 C8H12O 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 0 112.085 AuxInfo=1/0/N:1;2;3;10;11;12;13;16;21;4;5;6;7;8;9;14;15;17;18;19;20/rA:21nC0C0C0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9364,-.5599,-.0952;-2.6028,.7742,-.0212;-3.7,-.1971,.0693;-1.8991,-1.0901,-1.0456;-2.5335,1.3729,-.9359;-2.3502,1.3582,.8713;-1.7845,-1.1419,.8161;-4.3,-.4329,-.8116;-4.1161,-.4633,1.0425;.0604,-.1642,-.0901;.5383,1.1122,-.1321;.8682,-1.237,.1711;1.9563,1.2423,.3675;.0328,1.9371,-.6422;.5428,-2.217,.528;2.7675,.1026,-.2635;2.008,1.1621,1.4683;2.4148,2.2026,.0886;2.8279,.2595,-1.3554;3.7918,.0613,.1347;2.2071,-1.1809,-.0241; 4.1890672 0.8159371 0.7082084 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= 195 195 195 195 195 MxSgAt= 21 MxSgA2= 21. 1 open 1 1 1 -386.681603890317 -386.681603890 1 0.7072 3.824571523492e+02 -1.760370719577e+03 5.595668851533e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221144294 LenY= 3221105828 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. 0.7072 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6315 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=620452639. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.57D-14 1.52D-09 XBig12= 1.77D+02 6.59D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.57D-14 1.52D-09 XBig12= 1.36D+01 6.43D-01. 63 vectors produced by pass 2 Test12= 1.57D-14 1.52D-09 XBig12= 4.80D-01 1.43D-01. 63 vectors produced by pass 3 Test12= 1.57D-14 1.52D-09 XBig12= 8.31D-03 1.50D-02. 63 vectors produced by pass 4 Test12= 1.57D-14 1.52D-09 XBig12= 8.40D-05 8.44D-04. 63 vectors produced by pass 5 Test12= 1.57D-14 1.52D-09 XBig12= 8.45D-07 8.46D-05. 63 vectors produced by pass 6 Test12= 1.57D-14 1.52D-09 XBig12= 8.34D-09 8.64D-06. 30 vectors produced by pass 7 Test12= 1.57D-14 1.52D-09 XBig12= 6.09D-11 7.31D-07. 4 vectors produced by pass 8 Test12= 1.57D-14 1.52D-09 XBig12= 4.24D-13 8.28D-08. 3 vectors produced by pass 9 Test12= 1.57D-14 1.52D-09 XBig12= 3.18D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 478 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.58 Bohr**3. 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5.746500 13.231806 redo ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3776 0.9263 0.0397 1.0011 -53.1997 -55.1795 -54.5875 4.2531 0.2067 -1.2993 1.1225 -0.8572 -0.2652 4.2531 0.2067 -1.2993 23.5553 -3.0270 0.1522 1.3635 7.4070 -2.2608 -1.1556 -1.6950 0.1931 0.1283 -1715.7492 -347.6598 -104.4167 32.8547 4.9961 -4.8652 -8.1637 -0.5247 0.5012 -368.8682 -286.5757 -76.3187 -2.5793 0.9828 -1.2524 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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