Gaussian 16 GINC-N6033 ZW519 A-TS-cyclohexadiene-O-2-fo_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 20 20 31 31 172 (5D, 7F) def2SVP 54 54 54 C1[X(C7H12O)] C1[X(C7H12O)] C1[X(C7H12O)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 100.0743 0 1 AuxInfo=1/0/N:1;2;3;4;9;13;17;12;5;6;7;8;10;11;14;15;16;18;19;20/rA:20nC0C0C0C0H0H0H0H0C0H0H0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2256,.0134,.0719;-.4137,-1.2039,-.0154;-.4784,1.1818,.1989;-1.8932,-1.1695,.2471;.0904,-2.1213,-.3338;-.0161,2.1211,.5194;-2.1022,-1.1095,1.3371;-2.3961,-2.0676,-.1375;-1.9645,1.179,-.0548;-2.4658,1.5555,.8663;-2.2342,1.8784,-.8642;-2.4767,-.0694,-.4231;2.1018,.0362,.021;2.1228,1.1256,-.0352;2.15,-.4461,.9984;2.0522,-.563,-.8929;4.0238,-.0025,-.0923;4.3967,.5686,.7664;4.3193,-1.0575,-.0489;4.2894,.4641,-1.0484; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9545129.1.houk_pod_xgold.q/Gau-7765.inp" -scrdir="/work/9545129.1.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 A-TS-cyclohexadiene-O-2-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 1 1 1 1 12 1 1 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 3 3 4 4 4 9 9 9 13 13 13 13 17 17 17 2 3 13 4 5 6 9 7 8 12 10 11 12 14 15 16 17 18 19 20 1.3776 1.3701 1.877 1.503 1.0941 1.0949 1.5076 1.1115 1.0987 1.4141 1.1142 1.1032 1.3988 1.091 1.091 1.094 1.9257 1.0966 1.0965 1.0965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 1 6 2 2 2 7 7 8 3 3 3 10 10 11 4 1 1 1 14 14 14 15 15 16 13 13 13 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 3 13 13 4 5 5 6 9 9 7 8 12 8 12 12 10 11 12 11 12 12 9 14 15 16 15 16 17 16 17 17 18 19 20 19 20 20 121.397 118.2225 120.3798 115.1848 123.0585 121.5658 122.8069 119.2971 117.8465 110.9479 111.7612 109.948 107.5383 110.1941 106.3263 107.6855 111.2996 114.0114 106.3939 110.7656 106.4484 114.736 91.8836 90.8307 88.3193 119.1339 120.3115 89.8737 120.5444 89.9821 89.1441 106.4301 106.6223 106.5279 112.236 112.2628 112.246 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 1 1 13 13 17 17 14 14 -1 -2 181.7573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.9113 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 3 3 13 13 2 2 13 13 2 2 2 3 3 3 1 1 1 5 5 5 1 1 1 6 6 6 2 7 8 3 10 11 14 14 14 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 9 9 9 13 13 13 13 13 13 13 13 13 2 2 2 2 3 3 3 3 13 13 13 13 13 13 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 4 5 4 5 6 9 6 9 14 15 16 14 15 16 7 8 12 7 8 12 10 11 12 10 11 12 9 9 9 4 4 4 18 19 20 18 19 20 18 19 20 -8.8838 166.1607 170.8249 -14.1306 164.1661 -13.2207 -15.5363 167.0769 172.1291 -68.6851 51.8491 -8.1592 111.0267 -128.4391 -78.0652 161.9186 44.0868 106.8092 -13.2071 -131.0388 122.575 -121.1758 -0.7529 -54.941 61.3082 -178.2689 -59.2255 63.3727 179.6241 37.8317 -83.8088 160.9345 59.5891 179.5741 -60.3788 -59.5449 60.4401 -179.5128 179.9066 -60.1084 59.9387 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 180 A 172 A 284 180 363.6290603725 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.14034 0.00008 0.00148 0.00193 0.00477 0.00881 0.01113 0.01409 0.01590 0.02921 0.03090 0.04167 0.04176 0.05165 0.05319 0.05500 0.05817 0.05982 0.06229 0.07205 0.08710 0.08850 0.09633 0.10010 0.10439 0.10519 0.10666 0.10889 0.11251 0.11413 0.11527 0.12361 0.14140 0.16629 0.19795 0.21391 0.26213 0.29442 0.30116 0.30910 0.33171 0.33781 0.35125 0.35311 0.35456 0.35573 0.35619 0.35640 0.36025 0.36126 0.36423 0.36609 0.38927 0.50025 8.326672685e-17 0.00000000e+00 Linear search 1 2 0.00007657 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 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 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 2.60337 2.58905 3.54704 2.84028 2.06759 2.06898 2.84891 2.10034 2.07632 2.67232 2.10557 2.08479 2.64332 2.06168 2.06166 2.06738 3.63916 2.07231 2.07206 2.07216 2.11878 2.06338 2.10101 2.01035 2.14778 2.12172 2.14339 2.08213 2.05681 1.93641 1.95060 1.91896 1.87690 1.92324 1.85575 1.87947 1.94254 1.98987 1.85692 1.93323 1.85787 2.00252 1.60367 1.58526 1.54151 2.07929 2.09980 1.56860 2.10392 1.57046 1.55586 1.85754 1.86090 1.85925 1.95890 1.95937 1.95907 3.17227 3.17489 -0.15504 2.90006 2.98131 -0.24677 2.86522 -0.23075 -0.27102 2.91620 3.00371 -1.19928 0.90446 -0.14307 1.93713 -2.24232 -1.36249 2.82602 0.76946 1.86417 -0.23050 -2.28706 2.13934 -2.11491 -0.01314 -0.95889 1.07005 -3.11137 -1.03369 1.10606 3.13502 0.66029 -1.46274 2.80884 1.03993 3.13406 -1.05391 -1.03936 1.05477 -3.13320 3.13983 -1.04922 1.04600 -0.00000 -0.00000 0.00000 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-0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00016 -0.00016 -0.00016 -0.00018 -0.00018 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00016 -0.00016 -0.00016 -0.00018 -0.00018 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 2.60337 2.58905 3.54704 2.84028 2.06759 2.06898 2.84891 2.10034 2.07632 2.67232 2.10557 2.08479 2.64332 2.06168 2.06166 2.06738 3.63916 2.07231 2.07206 2.07216 2.11878 2.06338 2.10101 2.01035 2.14778 2.12172 2.14339 2.08213 2.05681 1.93641 1.95060 1.91896 1.87690 1.92324 1.85575 1.87947 1.94254 1.98987 1.85692 1.93323 1.85787 2.00252 1.60367 1.58526 1.54151 2.07929 2.09979 1.56861 2.10393 1.57046 1.55586 1.85754 1.86090 1.85924 1.95890 1.95937 1.95907 3.17228 3.17489 -0.15504 2.90007 2.98130 -0.24678 2.86522 -0.23075 -0.27101 2.91621 3.00355 -1.19944 0.90431 -0.14325 1.93695 -2.24249 -1.36250 2.82601 0.76945 1.86417 -0.23051 -2.28707 2.13934 -2.11491 -0.01314 -0.95888 1.07005 -3.11137 -1.03368 1.10606 3.13502 0.66029 -1.46274 2.80884 1.03993 3.13406 -1.05391 -1.03937 1.05477 -3.13320 3.13982 -1.04923 1.04599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000311 0.000077 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -6.952382e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 4 9 9 9 13 13 13 13 17 17 17 2 3 13 4 5 6 9 7 8 12 10 11 12 14 15 16 17 18 19 20 1.3776 1.3701 1.877 1.503 1.0941 1.0949 1.5076 1.1115 1.0987 1.4141 1.1142 1.1032 1.3988 1.091 1.091 1.094 1.9258 1.0966 1.0965 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 6 2 2 2 7 7 8 3 3 3 10 10 11 4 1 1 1 14 14 14 15 15 16 13 13 13 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 3 13 13 4 5 5 6 9 9 7 8 12 8 12 12 10 11 12 11 12 12 9 14 15 16 15 16 17 16 17 17 18 19 20 19 20 20 121.3971 118.223 120.3792 115.1845 123.0589 121.5658 122.807 119.2971 117.8465 110.948 111.7612 109.9482 107.5382 110.1938 106.3264 107.6855 111.2996 114.0114 106.3939 110.7659 106.4482 114.7358 91.8835 90.829 88.3218 119.1345 120.3096 89.8743 120.5457 89.9807 89.1442 106.4294 106.6219 106.5269 112.2366 112.2635 112.2466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 1 13 17 14 -1 181.7579 -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 3 3 13 13 2 2 13 13 2 2 2 3 3 3 1 1 1 5 5 5 1 1 1 6 6 6 2 7 8 3 10 11 14 14 14 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 9 9 9 13 13 13 13 13 13 13 13 2 2 2 2 3 3 3 3 13 13 13 13 13 13 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 12 12 12 17 17 17 17 17 17 17 17 4 5 4 5 6 9 6 9 14 15 16 14 15 16 7 8 12 7 8 12 10 11 12 10 11 12 9 9 9 4 4 4 18 19 20 18 19 20 18 19 -8.8832 166.1612 170.8164 -14.1391 164.1651 -13.221 -15.5282 167.0857 172.0999 -68.7138 51.8218 -8.1972 110.9891 -128.4753 -78.0651 161.9188 44.0867 106.8092 -13.2069 -131.039 122.5753 -121.1755 -0.7529 -54.9401 61.3091 -178.2684 -59.2258 63.3724 179.6236 37.832 -83.8087 160.9345 59.5834 179.5685 -60.3844 -59.5512 60.4339 -179.519 179.899 -60.1159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0100320033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;2;3;4;9;13;17;12;5;6;7;8;10;11;14;15;16;18;19;20/rA:20nC0C0C0C0H0H0H0H0C0H0H0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2256,.0133,.0719;-.4137,-1.2039,-.0154;-.4784,1.1818,.1989;-1.8932,-1.1695,.2471;.0904,-2.1213,-.3338;-.0161,2.1211,.5195;-2.1022,-1.1095,1.3371;-2.3961,-2.0676,-.1375;-1.9645,1.179,-.0548;-2.4658,1.5555,.8663;-2.2342,1.8784,-.8642;-2.4767,-.0694,-.4231;2.1018,.0362,.021;2.1228,1.1256,-.0352;2.15,-.4462,.9984;2.0522,-.563,-.8929;4.0238,-.0025,-.0923;4.3967,.5686,.7664;4.3193,-1.0575,-.0489;4.2894,.464,-1.0484; 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4.9121460 0.9317282 0.8120279 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= 180 180 180 180 180 MxSgAt= 20 MxSgA2= 20. 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= 180 180 180 180 180 MxSgAt= 20 MxSgA2= 20. 1 0.9262 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 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. 6003 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=457429381. 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= 14878 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.39D-14 1.59D-09 XBig12= 1.30D+02 4.36D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.39D-14 1.59D-09 XBig12= 7.91D+00 6.36D-01. 60 vectors produced by pass 2 Test12= 1.39D-14 1.59D-09 XBig12= 3.45D-01 1.77D-01. 60 vectors produced by pass 3 Test12= 1.39D-14 1.59D-09 XBig12= 6.60D-03 1.45D-02. 60 vectors produced by pass 4 Test12= 1.39D-14 1.59D-09 XBig12= 7.82D-05 1.35D-03. 60 vectors produced by pass 5 Test12= 1.39D-14 1.59D-09 XBig12= 7.25D-07 1.14D-04. 60 vectors produced by pass 6 Test12= 1.39D-14 1.59D-09 XBig12= 5.76D-09 8.33D-06. 26 vectors produced by pass 7 Test12= 1.39D-14 1.59D-09 XBig12= 4.20D-11 7.04D-07. 6 vectors produced by pass 8 Test12= 1.39D-14 1.59D-09 XBig12= 2.91D-13 4.75D-08. 2 vectors produced by pass 9 Test12= 1.39D-14 1.59D-09 XBig12= 2.19D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 454 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.185 -1.968 89.899 -4.333 2.670 57.941 122.739 -1.977 98.911 -1.904 4.003 67.339 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C H H H H C H H O C H H H C H H H 13 13 13 13 1 1 1 1 13 1 1 17 13 1 1 1 13 1 1 1 0.48451 -0.12382 -0.10790 0.03786 0.01143 0.01154 -0.00799 -0.00137 0.04381 -0.01476 -0.00961 -0.01770 0.04637 0.02002 0.02078 0.02387 0.35959 -0.00539 -0.00574 -0.00556 272.34329 -69.59792 -60.65023 21.27987 25.55628 25.78865 -17.84752 -3.05213 24.62665 -32.99094 -21.47493 5.36361 26.06497 44.75460 46.43480 53.35719 202.12631 -12.04822 -12.82808 -12.43129 97.17886 -24.83427 -21.64151 7.59319 9.11912 9.20203 -6.36844 -1.08908 8.78740 -11.77199 -7.66279 1.91387 9.30063 15.96955 16.56909 19.03917 72.12369 -4.29910 -4.57738 -4.43579 90.84394 -23.21537 -20.23074 7.09820 8.52466 8.60217 -5.95329 -1.01808 8.21457 -11.00459 -7.16326 1.78911 8.69434 14.92853 15.48898 17.79804 67.42208 -4.01885 -4.27899 -4.14663 1 2 3 4 5 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0.0438 0.0671 8.023 -3.169 -4.854 2.863 -1.131 -1.732 2.676 -1.057 -1.619 12 O 17 0.9969 -0.0327 -0.072 0.0353 0.9987 0.0355 0.0707 -0.0379 0.9968 -0.1504 0.0706 0.0798 -20.18 9.47 10.71 -7.201 3.379 3.822 -6.731 3.159 3.572 13 C 13 0.1624 0.9554 -0.2467 0.1132 0.2303 0.9665 0.9802 -0.1848 -0.0708 -0.0041 -2.0E-4 0.0043 -2.195 -0.083 2.278 -0.783 -0.029 0.813 -0.732 -0.028 0.76 14 H 1 -0.063 0.9582 -0.2791 0.375 0.2818 0.8831 0.9249 -0.049 -0.3771 -0.0045 -0.0029 0.0074 -2.407 -1.557 3.963 -0.859 -0.555 1.414 -0.803 -0.519 1.322 15 H 1 0.0948 0.9932 0.0678 -0.2246 -0.045 0.9734 0.9698 -0.1075 0.2188 -0.0038 -0.0029 0.0066 -2.002 -1.544 3.546 -0.715 -0.551 1.265 -0.668 -0.515 1.183 16 H 1 0.0445 0.8437 0.535 0.0398 -0.5366 0.8429 0.9982 -0.0162 -0.0574 -0.2933 -0.293 0.5863 -39.363 -39.316 78.679 -14.046 -14.029 28.074 -13.13 -13.114 26.244 17 C 13 -0.0199 0.8371 -0.5467 0.8854 -0.2392 -0.3986 0.4644 0.4919 0.7364 -0.0371 -0.0087 0.0458 -19.794 -4.649 24.443 -7.063 -1.659 8.722 -6.603 -1.551 8.153 18 H 1 0.0584 0.0565 0.9967 0.9115 0.4041 -0.0763 -0.4071 0.913 -0.0279 -0.0369 -0.0092 0.0461 -19.669 -4.923 24.592 -7.018 -1.757 8.775 -6.561 -1.642 8.203 19 H 1 4.98052681e-01 7.81457526e-02 3.19051379e-01 1.51185082e+02 -1.96842830e+00 8.98992739e+01 -4.33331912e+00 2.66965128e+00 5.79414701e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 1 1 1 1 6 1 1 8 6 1 1 1 6 1 1 1 -0.000005204 0.000002662 -0.000002630 0.000001053 -0.000002895 0.000000389 0.000000620 0.000001547 0.000000135 0.000000355 0.000001736 0.000000224 -0.000000784 0.000000182 -0.000000672 -0.000000145 -0.000000091 -0.000000025 -0.000000778 0.000000829 0.000000240 -0.000000338 0.000000206 -0.000000006 0.000000527 0.000000441 0.000001521 0.000000279 0.000001138 0.000000200 0.000000348 0.000000126 -0.000000208 -0.000000216 -0.000000194 -0.000000625 0.000010460 0.000000290 -0.000001499 -0.000002499 -0.000001434 0.000000062 -0.000000463 -0.000001532 0.000002329 -0.000001038 0.000000490 -0.000000429 -0.000000632 -0.000001508 0.000001216 -0.000000422 -0.000000569 -0.000000070 -0.000000443 -0.000000629 0.000000289 -0.000000679 -0.000000795 -0.000000440 0.000010460 0.000001827 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -348.504811713932 -348.544742098541 -0.039930384609 -348.588872742841 -0.044130644300 -348.598743788930 -0.009871046089 -348.600132677542 -0.001388888612 -348.601042115473 -0.000909437931 -348.601121834126 -0.000079718652 -348.601138725514 -0.000016891388 -348.601143182451 -0.000004456937 -348.601144497364 -0.000001314913 -348.601145098281 -0.000000600917 -348.601145225674 -0.000000127393 -348.601145257883 -0.000000032209 -348.601145269001 -0.000000011118 -348.601145272117 -0.000000003116 -348.601145272709 -0.000000000592 -348.601145272779 -0.000000000070 -348.601145272789 -0.000000000010 -348.601145272791 -0.000000000002 -348.601145273 19 0.9262 3.448275027781e+02 -1.536244989078e+03 4.791978522733e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221155890 LenY= 3221123049 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. 0.9262 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 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. 6003 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=457429381. 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= 14878 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.39D-14 1.59D-09 XBig12= 1.30D+02 4.36D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.39D-14 1.59D-09 XBig12= 7.91D+00 6.36D-01. 60 vectors produced by pass 2 Test12= 1.39D-14 1.59D-09 XBig12= 3.45D-01 1.77D-01. 60 vectors produced by pass 3 Test12= 1.39D-14 1.59D-09 XBig12= 6.60D-03 1.45D-02. 60 vectors produced by pass 4 Test12= 1.39D-14 1.59D-09 XBig12= 7.82D-05 1.35D-03. 60 vectors produced by pass 5 Test12= 1.39D-14 1.59D-09 XBig12= 7.25D-07 1.14D-04. 60 vectors produced by pass 6 Test12= 1.39D-14 1.59D-09 XBig12= 5.76D-09 8.32D-06. 26 vectors produced by pass 7 Test12= 1.39D-14 1.59D-09 XBig12= 4.20D-11 7.04D-07. 6 vectors produced by pass 8 Test12= 1.39D-14 1.59D-09 XBig12= 2.91D-13 4.75D-08. 2 vectors produced by pass 9 Test12= 1.39D-14 1.59D-09 XBig12= 2.19D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 454 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.185 -1.967 89.899 -4.332 2.673 57.942 122.739 -1.976 98.909 -1.903 4.007 67.339 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C H H H H C H H O C H H H C H H H 13 13 13 13 1 1 1 1 13 1 1 17 13 1 1 1 13 1 1 1 0.48450 -0.12382 -0.10790 0.03786 0.01143 0.01154 -0.00799 -0.00137 0.04381 -0.01476 -0.00961 -0.01770 0.04637 0.02002 0.02078 0.02387 0.35959 -0.00539 -0.00574 -0.00556 272.33515 -69.59819 -60.65094 21.27965 25.55605 25.78849 -17.84784 -3.05242 24.62658 -32.99059 -21.47585 5.36367 26.06533 44.75027 46.44019 53.35312 202.12673 -12.04977 -12.82918 -12.43198 97.17595 -24.83437 -21.64176 7.59311 9.11904 9.20197 -6.36855 -1.08918 8.78738 -11.77186 -7.66312 1.91389 9.30076 15.96801 16.57101 19.03772 72.12384 -4.29966 -4.57777 -4.43604 90.84123 -23.21546 -20.23098 7.09813 8.52458 8.60211 -5.95340 -1.01818 8.21454 -11.00448 -7.16357 1.78913 8.69446 14.92708 15.49078 17.79668 67.42222 -4.01937 -4.27935 -4.14686 1 2 3 4 5 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0.002020 -0.050335 0.018330 -0.000966 -0.017665 -0.040952 0.141222 0.164429 -0.003112 -0.011355 -0.010770 0.002011 0.001456 0.000030 -0.001516 0.001134 -0.000624 -0.000870 0.000991 0.000617 -0.000283 0.000658 0.032763 -0.003009 -0.029499 -0.029 0.9941 0.1042 0.0158 -0.1037 0.9945 0.9995 0.0305 -0.0127 -0.3811 0.0131 0.368 -51.14 1.757 49.384 -18.248 0.627 17.621 -17.059 0.586 16.473 1 C 13 0.2393 -0.1475 0.9597 0.788 -0.5479 -0.2807 0.5673 0.8234 -0.0149 -0.6886 0.314 0.3746 -92.404 42.139 50.266 -32.972 15.036 17.936 -30.823 14.056 16.767 2 C 13 -0.2429 -0.185 0.9522 0.7776 0.5498 0.3052 -0.58 0.8146 0.0103 -0.642 0.2881 0.354 -86.155 38.656 47.499 -30.742 13.793 16.949 -28.738 12.894 15.844 3 C 13 0.0836 0.8864 0.4553 -0.0466 -0.4529 0.8903 0.9954 -0.0957 0.0034 -0.0172 -0.0095 0.0267 -2.306 -1.276 3.582 -0.823 -0.455 1.278 -0.769 -0.425 1.195 4 C 13 -0.5324 0.7988 0.2801 0.2142 -0.193 0.9575 0.819 0.5698 -0.0684 -0.0451 -0.0034 0.0485 -24.064 -1.812 25.875 -8.586 -0.646 9.233 -8.027 -0.604 8.631 5 H 1 0.4911 0.8182 0.2988 -0.2024 -0.2265 0.9528 0.8473 -0.5284 0.0544 -0.0416 -0.0031 0.0447 -22.171 -1.662 23.832 -7.911 -0.593 8.504 -7.395 -0.554 7.95 6 H 1 0.8635 0.006 -0.5044 -0.2172 0.9069 -0.361 0.4552 0.4213 0.7844 -0.0053 -4.0E-4 0.0057 -2.828 -0.198 3.025 -1.009 -0.071 1.08 -0.943 -0.066 1.009 7 H 1 0.945 0.327 0.0069 0.1637 -0.4911 0.8556 -0.2832 0.8074 0.5176 -0.0074 0.0019 0.0055 -3.941 1.027 2.914 -1.406 0.367 1.04 -1.315 0.343 0.972 8 H 1 -0.2004 -0.0241 0.9794 0.0255 0.9992 0.0298 0.9794 -0.031 0.1996 -0.0213 -0.0095 0.0308 -2.863 -1.274 4.137 -1.022 -0.455 1.476 -0.955 -0.425 1.38 9 C 13 0.914 -0.2851 -0.2887 0.3986 0.7638 0.5076 0.0758 -0.579 0.8118 -0.0057 0.0019 0.0038 -3.015 0.998 2.017 -1.076 0.356 0.72 -1.006 0.333 0.673 10 H 1 0.8222 -0.37 0.4325 0.3465 0.9282 0.1355 -0.4516 0.0384 0.8914 -0.0054 0.001 0.0044 -2.866 0.528 2.338 -1.023 0.189 0.834 -0.956 0.176 0.78 11 H 1 0.8689 -0.4908 0.064 0.448 0.8349 0.3197 -0.2104 -0.2491 0.9453 -0.1109 0.0438 0.0671 8.023 -3.169 -4.854 2.863 -1.131 -1.732 2.676 -1.057 -1.619 12 O 17 0.9969 -0.0327 -0.0719 0.0353 0.9987 0.0356 0.0706 -0.0381 0.9968 -0.1504 0.0706 0.0798 -20.181 9.47 10.711 -7.201 3.379 3.822 -6.732 3.159 3.573 13 C 13 0.1624 0.9553 -0.2469 0.1124 0.2306 0.9665 0.9803 -0.1848 -0.0699 -0.0041 -2.0E-4 0.0043 -2.196 -0.082 2.278 -0.783 -0.029 0.813 -0.732 -0.027 0.76 14 H 1 -0.0631 0.9582 -0.2791 0.3748 0.2819 0.8832 0.9249 -0.0489 -0.377 -0.0045 -0.0029 0.0074 -2.407 -1.557 3.964 -0.859 -0.556 1.415 -0.803 -0.519 1.322 15 H 1 0.0946 0.9931 0.0689 -0.2249 -0.0461 0.9733 0.9698 -0.1075 0.219 -0.0038 -0.0029 0.0066 -2.002 -1.544 3.546 -0.714 -0.551 1.265 -0.668 -0.515 1.183 16 H 1 0.0444 0.8438 0.5349 0.0397 -0.5365 0.843 0.9982 -0.0162 -0.0573 -0.2934 -0.293 0.5864 -39.366 -39.318 78.684 -14.047 -14.03 28.076 -13.131 -13.115 26.246 17 C 13 -0.0199 0.8368 -0.5471 0.8854 -0.2394 -0.3983 0.4643 0.4924 0.7362 -0.0371 -0.0087 0.0458 -19.796 -4.649 24.445 -7.064 -1.659 8.722 -6.603 -1.551 8.154 18 H 1 0.0583 0.0571 0.9967 0.9115 0.4041 -0.0765 -0.4071 0.9129 -0.0285 -0.0369 -0.0092 0.0461 -19.67 -4.923 24.593 -7.019 -1.757 8.776 -6.561 -1.642 8.203 19 H 1 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) Rotating derivatives to standard orientation. 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1.985 6.434 2 0.601 1.958 3.703 3 0.608 1.935 3.142 4 0.615 1.912 2.788 5 0.653 1.793 1.867 6 0.657 1.781 1.811 7 0.662 1.764 1.735 8 0.685 1.695 1.483 9 0.715 1.609 1.245 10 0.828 1.314 0.734 11 0.865 1.227 0.633 12 0.939 1.070 0.482 0.326364e-61 -61.486297 -141.577431 0.240748e+17 16.381563 37.719944 0.155419e-74 -74.808497 -172.252930 1 0.936179e+01 0.971359 2.236636 2 0.233538e+01 0.368358 0.848177 3 0.174121e+01 0.240852 0.554582 4 0.144032e+01 0.158459 0.364864 5 0.850320e+00 -0.070418 -0.162143 6 0.821119e+00 -0.085594 -0.197087 7 0.782702e+00 -0.106404 -0.245003 8 0.663343e+00 -0.178262 -0.410464 9 0.559868e+00 -0.251914 -0.580054 10 0.357481e+00 -0.446747 -1.028674 11 0.319127e+00 -0.496037 -1.142168 12 0.261291e+00 -0.582875 -1.342120 0.114647e+04 3.059364 7.044445 1 0.987513e+01 0.994543 2.290019 2 0.288831e+01 0.460644 1.060671 3 0.231158e+01 0.363909 0.837932 4 0.202464e+01 0.306347 0.705390 5 0.148643e+01 0.172144 0.396377 6 0.146137e+01 0.164761 0.379376 7 0.142877e+01 0.154964 0.356817 8 0.133068e+01 0.124073 0.285688 9 0.125063e+01 0.097130 0.223651 10 0.111465e+01 0.047138 0.108539 11 0.109316e+01 0.038685 0.089075 12 0.106416e+01 0.027006 0.062183 0.100000e+01 0.000000 0.000000 0.466442e+08 7.668797 17.658058 0.450197e+06 5.653402 13.017440 redo ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2660 0.1986 0.8110 1.5166 -54.1977 -45.3178 -51.4237 -0.4459 -2.2132 0.2296 -3.8846 4.9952 -1.1106 -0.4459 -2.2132 0.2296 -5.8425 -0.3378 -1.6131 -8.8538 1.0804 6.0157 -1.1201 0.4699 -1.7805 1.2620 -1677.7566 -308.1137 -92.6914 0.0285 -7.2158 1.9230 4.2017 2.6505 -1.9102 -288.6586 -267.7448 -69.8497 -1.8031 4.6688 -0.6675 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -348.6011453 0.926217 0. 0.388908 7.115E-9 3.075E-7 0.1692899 0.1790478 -348.4220975 -348.4211533 -348.46747 C01 [X(C7H12O1)] 0.4980767 0.0781436 0.319086 0.1809999 -0.0318895 -0.0199682 0.037291 -0.1399145 -0.0344694 0.0195176 -0.1249663 -0.0779284 -0.175255 0.0143273 -0.0556044 -0.0723678 0.0429526 0.0872884 0.037339 0.1858818 -0.2040989 -0.0709087 -0.0549325 0.0496586 -0.0992735 0.0762008 0.113981 0.0176967 0.1475282 -0.1944288 0.6428686 -0.00086 0.0582705 -0.1374002 0.4960906 -0.1650037 0.045526 -0.1777422 0.4919638 -0.0006966 0.0745478 0.0368483 0.0343162 -0.0277245 -0.0339416 -0.0443826 -0.0851444 0.1123853 0.0151469 -0.0859463 -0.0218197 -0.0267032 -0.0465855 -0.0438286 0.0355717 -0.0513242 0.107916 -0.082326 -0.0382535 0.0348984 0.0741252 0.0358664 -0.0534118 0.0896577 0.0736443 -0.1826578 -0.0360969 -0.0762078 -0.0196609 -0.0771521 -0.0942513 -0.0238361 -0.0488282 -0.0546628 0.0468045 0.4075779 0.1217275 -0.0236093 0.1586799 0.5263992 0.0572135 -0.0605757 0.0486212 0.4266829 -0.1005251 0.0826581 0.076792 0.019656 -0.0277764 -0.030381 0.1037486 -0.1151274 -0.1162136 -0.0506445 0.0613585 -0.0187912 0.0109638 -0.0370637 0.0679097 -0.0982424 0.1233032 -0.0297853 -0.7354506 -0.073617 -0.0923992 0.0677981 -0.8512503 0.0665523 -0.1008804 0.0531653 -0.4764837 -0.086918 0.0176495 0.0243802 0.0405891 -0.0123707 0.0061077 0.0197189 -0.0567212 -0.0116127 0.1469092 0.0355154 -0.0047057 -0.0117431 -0.0198356 -0.0021863 0.005982 -0.0033123 0.0529358 0.1337874 -0.0273419 0.0032743 0.0052447 0.0434464 0.021701 0.0033885 0.0237115 0.0239198 0.1395768 -0.013418 -0.0273338 -0.0156345 0.0271156 -0.0319092 -0.025081 -0.0155974 0.016887 0.0802802 -0.0015371 -0.0115188 -0.0150366 0.0687283 -0.0007224 -0.0198073 0.0308811 0.075995 -0.1500508 -0.0129789 -0.0252128 -0.0364862 0.0084272 -0.065078 -0.0480877 -0.0642004 -0.0453614 -0.1295918 0.028609 0.0050817 0.0669209 -0.0923757 0.0051631 0.0062677 0.0056116 0.0512359 -0.1286831 -0.0194108 0.0314202 -0.0237876 0.0239213 0.0588514 0.061471 0.0564503 -0.0681554 151.1847985|-1.9675636|89.8986586|-4.3320804|2.6734937|57.9420711 -0.000000030 0.000000032 0.000000001 -0.000000245 0.000000198 -0.000000003 0.000000231 0.000000163 -0.000000004 -0.000000219 0.000000439 -0.000000053 -0.000000407 0.000000073 -0.000000008 0.000000401 0.000000091 0.000000015 -0.000000233 0.000000488 -0.000000042 -0.000000404 0.000000552 -0.000000060 0.000000233 0.000000480 -0.000000038 0.000000288 0.000000560 -0.000000023 0.000000367 0.000000524 -0.000000017 -0.000000006 0.000000592 -0.000000036 0.000000010 -0.000000324 0.000000036 0.000000212 -0.000000295 0.000000030 -0.000000100 -0.000000319 -0.000000017 -0.000000098 -0.000000321 0.000000036 0.000000010 -0.000000674 0.000000039 0.000000114 -0.000000726 0.000000031 -0.000000213 -0.000000771 0.000000020 0.000000089 -0.000000762 0.000000092 100.0743 AuxInfo=1/0/N:1;2;3;4;9;13;17;12;5;6;7;8;10;11;14;15;16;18;19;20/rA:20nC0C0C0C0H0H0H0H0C0H0H0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2256,.0134,.0718;-.4137,-1.2038,-.0156;-.4784,1.1818,.1989;-1.8932,-1.1695,.247;.0903,-2.1212,-.3342;-.0161,2.121,.5196;-2.102,-1.1096,1.337;-2.3961,-2.0675,-.1376;-1.9645,1.179,-.0546;-2.4658,1.5555,.8666;-2.2343,1.8786,-.8639;-2.4768,-.0694,-.423;2.1018,.0363,.0209;2.1228,1.1256,-.0359;2.1499,-.4457,.9985;2.0523,-.5634,-.8928;4.0238,-.0025,-.0922;4.3966,.5691,.7662;4.3194,-1.0575,-.0482;4.2895,.4635,-1.0486; Gaussian 16 GINC-N6033 ZW519 A-TS-cyclohexadiene-O-2-fo_tight_redo ES64L-G16RevC.02 54 C1[X(C7H12O)] 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 0 100.0743 AuxInfo=1/0/N:1;2;3;4;9;13;17;12;5;6;7;8;10;11;14;15;16;18;19;20/rA:20nC0C0C0C0H0H0H0H0C0H0H0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2256,.0134,.0718;-.4137,-1.2038,-.0156;-.4784,1.1818,.1989;-1.8932,-1.1695,.247;.0903,-2.1212,-.3342;-.0161,2.121,.5196;-2.102,-1.1096,1.337;-2.3961,-2.0675,-.1376;-1.9645,1.179,-.0546;-2.4658,1.5555,.8666;-2.2343,1.8786,-.8639;-2.4768,-.0694,-.423;2.1018,.0363,.0209;2.1228,1.1256,-.0359;2.1499,-.4457,.9985;2.0523,-.5634,-.8928;4.0238,-.0025,-.0922;4.3966,.5691,.7662;4.3194,-1.0575,-.0482;4.2895,.4635,-1.0486; A-TS-cyclohexadiene-O-2-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 12 12 12 12 1 1 1 1 12 1 1 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 0 1 1 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9545129.1.houk_pod_xgold.q/Gau-7766.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 4 9 9 9 13 13 13 13 17 17 17 2 3 13 4 5 6 9 7 8 12 10 11 12 14 15 16 17 18 19 20 1.3776 1.3701 1.877 1.503 1.0941 1.0949 1.5076 1.1115 1.0987 1.4141 1.1142 1.1032 1.3988 1.091 1.091 1.094 1.9258 1.0966 1.0965 1.0965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 1 6 2 2 2 7 7 8 3 3 3 10 10 11 4 1 1 1 14 14 14 15 15 16 13 13 13 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 3 13 13 4 5 5 6 9 9 7 8 12 8 12 12 10 11 12 11 12 12 9 14 15 16 15 16 17 16 17 17 18 19 20 19 20 20 121.3971 118.223 120.3792 115.1845 123.0589 121.5658 122.807 119.2971 117.8465 110.948 111.7612 109.9482 107.5382 110.1938 106.3264 107.6855 111.2996 114.0114 106.3939 110.7659 106.4482 114.7358 91.8835 90.829 88.3218 119.1345 120.3096 89.8743 120.5457 89.9807 89.1442 106.4294 106.6219 106.5269 112.2366 112.2635 112.2466 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 1 1 13 13 17 17 14 14 -1 -2 181.7579 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.908 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 3 3 13 13 2 2 13 13 2 2 2 3 3 3 1 1 1 5 5 5 1 1 1 6 6 6 2 7 8 3 10 11 14 14 14 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 9 9 9 13 13 13 13 13 13 13 13 13 2 2 2 2 3 3 3 3 13 13 13 13 13 13 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 4 5 4 5 6 9 6 9 14 15 16 14 15 16 7 8 12 7 8 12 10 11 12 10 11 12 9 9 9 4 4 4 18 19 20 18 19 20 18 19 20 -8.8832 166.1612 170.8164 -14.1391 164.1651 -13.221 -15.5282 167.0857 172.0999 -68.7138 51.8218 -8.1972 110.9891 -128.4753 -78.0651 161.9188 44.0867 106.8092 -13.2069 -131.039 122.5753 -121.1755 -0.7529 -54.9401 61.3091 -178.2684 -59.2258 63.3724 179.6236 37.832 -83.8087 160.9345 59.5834 179.5685 -60.3844 -59.5512 60.4339 -179.519 179.899 -60.1159 59.9312 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.14034 0.00008 0.00148 0.00193 0.00477 0.00881 0.01113 0.01409 0.01590 0.02921 0.03090 0.04167 0.04176 0.05165 0.05319 0.05500 0.05817 0.05982 0.06229 0.07205 0.08710 0.08850 0.09633 0.10010 0.10439 0.10519 0.10666 0.10889 0.11251 0.11413 0.11527 0.12361 0.14140 0.16630 0.19795 0.21391 0.26213 0.29442 0.30116 0.30910 0.33171 0.33781 0.35125 0.35311 0.35456 0.35573 0.35619 0.35640 0.36025 0.36126 0.36423 0.36609 0.38927 0.50025 R17 R3 A25 A31 A30 1 0.62160 -0.59568 0.21052 -0.19645 -0.19200 A28 A24 A23 A1 A34 Angle between quadratic step and forces= 75.89 degrees. 1 2 0.00007565 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 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 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 2.60337 2.58905 3.54704 2.84028 2.06759 2.06898 2.84891 2.10034 2.07632 2.67232 2.10557 2.08479 2.64332 2.06168 2.06166 2.06738 3.63916 2.07231 2.07206 2.07216 2.11878 2.06338 2.10101 2.01035 2.14778 2.12172 2.14339 2.08213 2.05681 1.93641 1.95060 1.91896 1.87690 1.92324 1.85575 1.87947 1.94254 1.98987 1.85692 1.93323 1.85787 2.00252 1.60367 1.58526 1.54151 2.07929 2.09980 1.56860 2.10392 1.57046 1.55586 1.85754 1.86090 1.85925 1.95890 1.95937 1.95907 3.17227 3.17489 -0.15504 2.90006 2.98131 -0.24677 2.86522 -0.23075 -0.27102 2.91620 3.00371 -1.19928 0.90446 -0.14307 1.93713 -2.24232 -1.36249 2.82602 0.76946 1.86417 -0.23050 -2.28706 2.13934 -2.11491 -0.01314 -0.95889 1.07005 -3.11137 -1.03369 1.10606 3.13502 0.66029 -1.46274 2.80884 1.03993 3.13406 -1.05391 -1.03936 1.05477 -3.13320 3.13983 -1.04922 1.04600 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00016 -0.00016 -0.00015 -0.00018 -0.00017 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00016 -0.00016 -0.00015 -0.00018 -0.00017 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 2.60337 2.58905 3.54704 2.84028 2.06759 2.06898 2.84891 2.10034 2.07632 2.67232 2.10557 2.08479 2.64332 2.06168 2.06166 2.06738 3.63916 2.07231 2.07206 2.07216 2.11878 2.06338 2.10101 2.01035 2.14778 2.12172 2.14339 2.08213 2.05681 1.93641 1.95060 1.91896 1.87690 1.92324 1.85575 1.87947 1.94254 1.98987 1.85692 1.93323 1.85787 2.00252 1.60367 1.58526 1.54151 2.07929 2.09979 1.56861 2.10393 1.57046 1.55586 1.85754 1.86090 1.85924 1.95890 1.95937 1.95907 3.17228 3.17489 -0.15504 2.90007 2.98130 -0.24678 2.86522 -0.23075 -0.27101 2.91621 3.00355 -1.19944 0.90431 -0.14324 1.93695 -2.24249 -1.36250 2.82601 0.76945 1.86417 -0.23051 -2.28707 2.13934 -2.11491 -0.01314 -0.95888 1.07005 -3.11137 -1.03368 1.10606 3.13502 0.66029 -1.46274 2.80884 1.03993 3.13406 -1.05391 -1.03937 1.05477 -3.13320 3.13982 -1.04923 1.04599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000308 0.000076 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -6.800051e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 4 9 9 9 13 13 13 13 17 17 17 2 3 13 4 5 6 9 7 8 12 10 11 12 14 15 16 17 18 19 20 1.3776 1.3701 1.877 1.503 1.0941 1.0949 1.5076 1.1115 1.0987 1.4141 1.1142 1.1032 1.3988 1.091 1.091 1.094 1.9258 1.0966 1.0965 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 6 2 2 2 7 7 8 3 3 3 10 10 11 4 1 1 1 14 14 14 15 15 16 13 13 13 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 3 13 13 4 5 5 6 9 9 7 8 12 8 12 12 10 11 12 11 12 12 9 14 15 16 15 16 17 16 17 17 18 19 20 19 20 20 121.3971 118.223 120.3792 115.1845 123.0589 121.5658 122.807 119.2971 117.8465 110.948 111.7612 109.9482 107.5382 110.1938 106.3264 107.6855 111.2996 114.0114 106.3939 110.7659 106.4482 114.7358 91.8835 90.829 88.3218 119.1345 120.3096 89.8743 120.5457 89.9807 89.1442 106.4294 106.6219 106.5269 112.2366 112.2635 112.2466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 1 13 17 14 -1 181.7579 -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 3 3 13 13 2 2 13 13 2 2 2 3 3 3 1 1 1 5 5 5 1 1 1 6 6 6 2 7 8 3 10 11 14 14 14 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 9 9 9 13 13 13 13 13 13 13 13 2 2 2 2 3 3 3 3 13 13 13 13 13 13 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 12 12 12 17 17 17 17 17 17 17 17 4 5 4 5 6 9 6 9 14 15 16 14 15 16 7 8 12 7 8 12 10 11 12 10 11 12 9 9 9 4 4 4 18 19 20 18 19 20 18 19 -8.8832 166.1612 170.8164 -14.1391 164.1651 -13.221 -15.5282 167.0857 172.0999 -68.7138 51.8218 -8.1972 110.9891 -128.4753 -78.0651 161.9188 44.0867 106.8092 -13.2069 -131.039 122.5753 -121.1755 -0.7529 -54.9401 61.3091 -178.2684 -59.2258 63.3724 179.6236 37.832 -83.8087 160.9345 59.5834 179.5685 -60.3844 -59.5512 60.4339 -179.519 179.899 -60.1159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 180 A 172 A 172 284 180 31 31 363.6285207518 20 20 20 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 -0.0100319983 0.000000 1.377643 0.000000 1.370064 2.396159 0.000000 2.432937 1.503013 2.744593 0.000000 2.177035 1.094124 3.393771 2.275489 0.000000 2.168236 3.391070 1.094858 3.798124 4.328616 0.000000 2.877443 2.165379 3.030201 1.111452 2.936412 3.931485 0.000000 3.353685 2.165819 3.788015 1.098741 2.494779 4.862152 1.782849 0.000000 2.484210 2.843342 1.507577 2.368916 3.897715 2.239082 2.682054 3.276164 0.000000 3.202041 3.550057 2.129526 2.852598 4.636088 2.537940 2.730634 3.760229 1.114220 0.000000 3.225759 3.679046 2.167528 3.262098 4.656481 2.625518 3.713589 4.015625 1.103222 1.775517 0.000000 2.748493 2.389374 2.438359 1.414132 3.287527 3.426551 2.078512 2.020039 1.398787 2.074432 2.011864 0.000000 1.877014 2.804782 2.828658 4.179095 2.970973 3.013339 4.551595 4.968097 4.224489 4.887257 4.793593 4.601195 0.000000 2.201832 3.443905 2.612394 4.634202 3.842083 2.423688 4.972933 5.534154 4.087717 4.696164 4.498566 4.767980 1.090994 0.000000 2.184645 2.859275 3.193171 4.175603 2.970740 3.392504 4.316778 4.958592 4.547246 5.032551 5.300212 4.854733 1.090981 1.881352 0.000000 2.144707 2.694565 3.262183 4.151300 2.566742 3.671359 4.746422 4.756143 4.457928 5.291246 4.933423 4.580032 1.094011 1.895215 1.897440 0.000000 3.801800 4.597892 4.664485 6.040532 4.474338 4.604830 6.387029 6.744016 6.103899 6.742469 6.580130 6.509311 1.925760 2.211245 2.213001 2.200563 0.000000 4.264815 5.185913 4.946037 6.546309 5.195436 4.684165 6.736180 7.342324 6.442821 6.933623 6.952798 7.004643 2.470975 2.474532 2.476133 3.087183 1.096619 0.000000 4.233234 4.735456 5.300413 6.220595 4.370136 5.405702 6.569308 6.791608 6.670040 7.328181 7.227494 6.877799 2.473637 3.096919 2.485213 2.469266 1.096486 1.820695 0.000000 4.239449 5.095766 4.980448 6.524618 4.982353 4.872807 7.001201 7.206446 6.372780 7.105847 6.678040 6.815927 2.472317 2.481606 3.097519 2.466527 1.096541 1.821027 1.820737 0.000000 C7H12O 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 0 100.0743 AuxInfo=1/0/N:1;2;3;4;9;13;17;12;5;6;7;8;10;11;14;15;16;18;19;20/rA:20nC0C0C0C0H0H0H0H0C0H0H0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2256,.0133,.0718;-.4137,-1.2039,-.0156;-.4784,1.1818,.1989;-1.8932,-1.1696,.247;.0903,-2.1212,-.3342;-.0161,2.121,.5196;-2.102,-1.1097,1.337;-2.3961,-2.0676,-.1376;-1.9645,1.179,-.0546;-2.4658,1.5554,.8666;-2.2343,1.8785,-.8639;-2.4767,-.0694,-.423;2.1018,.0363,.0209;2.1228,1.1256,-.0358;2.1499,-.4457,.9985;2.0523,-.5634,-.8928;4.0238,-.0025,-.0922;4.3966,.5691,.7663;4.3194,-1.0575,-.0482;4.2895,.4635,-1.0485; 4.9121460 0.9317282 0.8120279 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= 180 180 180 180 180 MxSgAt= 20 MxSgA2= 20. 1 open 1 1 1 -348.601145272786 -348.601145273 1 0.9262 3.448275032266e+02 -1.536244987629e+03 4.791978503764e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221155890 LenY= 3221123049 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. 0.9262 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 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. 6003 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=457429381. 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= 14878 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.39D-14 1.59D-09 XBig12= 1.30D+02 4.36D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.39D-14 1.59D-09 XBig12= 7.91D+00 6.36D-01. 60 vectors produced by pass 2 Test12= 1.39D-14 1.59D-09 XBig12= 3.45D-01 1.77D-01. 60 vectors produced by pass 3 Test12= 1.39D-14 1.59D-09 XBig12= 6.60D-03 1.45D-02. 60 vectors produced by pass 4 Test12= 1.39D-14 1.59D-09 XBig12= 7.82D-05 1.35D-03. 60 vectors produced by pass 5 Test12= 1.39D-14 1.59D-09 XBig12= 7.25D-07 1.14D-04. 60 vectors produced by pass 6 Test12= 1.39D-14 1.59D-09 XBig12= 5.76D-09 8.32D-06. 26 vectors produced by pass 7 Test12= 1.39D-14 1.59D-09 XBig12= 4.20D-11 7.04D-07. 6 vectors produced by pass 8 Test12= 1.39D-14 1.59D-09 XBig12= 2.91D-13 4.75D-08. 2 vectors produced by pass 9 Test12= 1.39D-14 1.59D-09 XBig12= 2.19D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.83D-15 Solved reduced A of dimension 454 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.185 -1.967 89.899 -4.332 2.673 57.942 122.739 -1.976 98.909 -1.903 4.007 67.339 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C H H H H C H H O C H H H C H H H 13 13 13 13 1 1 1 1 13 1 1 17 13 1 1 1 13 1 1 1 0.48450 -0.12382 -0.10790 0.03786 0.01143 0.01154 -0.00799 -0.00137 0.04381 -0.01476 -0.00961 -0.01770 0.04637 0.02002 0.02078 0.02387 0.35960 -0.00539 -0.00574 -0.00556 272.33511 -69.59818 -60.65091 21.27965 25.55605 25.78847 -17.84783 -3.05241 24.62658 -32.99057 -21.47584 5.36367 26.06536 44.75025 46.44017 53.35310 202.12677 -12.04977 -12.82918 -12.43198 97.17594 -24.83436 -21.64175 7.59311 9.11903 9.20197 -6.36855 -1.08918 8.78738 -11.77186 -7.66311 1.91389 9.30077 15.96800 16.57101 19.03771 72.12386 -4.29966 -4.57777 -4.43604 90.84121 -23.21545 -20.23097 7.09813 8.52458 8.60211 -5.95340 -1.01818 8.21454 -11.00447 -7.16357 1.78913 8.69447 14.92708 15.49077 17.79668 67.42223 -4.01937 -4.27935 -4.14686 1 2 3 4 5 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