Gaussian 16 GINC-N6012 ZW519 F-TS-cyclohexatriene-fo_tight_redo ES64L-G16RevC.02 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 44 44 248 (5D, 7F) def2SVP 78 78 78 C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;20;22;5;8;9;10;11;12;17;18;19;21;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7933,-.2136,.1677;-1.6368,-1.1992,.4928;-1.0271,1.1173,-.1067;-3.1009,-.795,.4841;-1.3463,-2.1839,.873;-2.3021,1.4567,-.3752;-3.3748,.3717,-.4708;-3.7304,-1.6595,.219;-3.3859,-.5097,1.5171;-2.615,2.4898,-.5799;-3.4004,-.0104,-1.5116;-4.377,.7847,-.2755;.9608,-.7299,.2445;1.0896,-.4252,-1.3132;2.3486,-.8563,-.8168;1.559,.2136,1.2987;.8043,-1.7699,.5369;.8638,.6376,-1.4824;.4955,-1.1138,-1.9178;3.3594,.1363,-.302;2.6572,-1.8901,-.9963;2.5762,1.1016,.5899;2.0576,-.4,2.0663;.7731,.8118,1.7776;3.8669,.642,-1.1402;4.1298,-.3961,.2766;2.0349,1.8491,-.0111;3.22,1.6512,1.2908; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9672024.1.houk_pod_xgold.q/Gau-27622.inp" -scrdir="/work/9672024.1.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 F-TS-cyclohexatriene-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 12 12 12 12 1 12 12 1 1 1 1 1 12 12 12 12 1 1 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 0 1 1 1 0 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 16 16 16 20 20 20 22 22 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 15 18 19 20 21 22 23 24 22 25 26 27 28 1.3374 1.3788 1.8301 1.5189 1.0948 1.3465 1.5323 1.1017 1.1089 1.5288 1.0987 1.1091 1.1014 1.5924 1.7517 1.536 1.0915 1.4204 1.0997 1.0921 1.5073 1.0937 1.525 1.102 1.0977 1.53 1.1027 1.1007 1.1013 1.099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 3 1 1 4 1 2 2 2 7 7 8 3 3 7 4 4 4 6 6 11 1 1 1 1 14 14 15 15 16 13 13 15 15 18 13 13 14 14 20 13 13 13 22 22 23 15 15 15 22 22 25 16 16 16 20 20 27 1 1 1 2 2 2 3 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 15 16 17 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 24 23 24 24 22 25 26 25 26 26 20 27 28 27 28 28 130.7478 112.7282 116.3113 114.2344 125.4486 119.8044 116.336 112.2407 110.0807 108.1094 110.2049 109.7926 106.2113 119.8651 122.9496 117.1229 112.0863 109.0627 109.7407 108.6256 111.1734 105.9381 88.9942 138.9617 103.2234 98.2013 121.4865 117.1233 98.7188 101.9556 117.2094 108.5919 112.143 121.9455 118.9696 114.364 106.0749 113.0267 120.929 118.6605 119.2921 107.367 108.1965 110.819 110.2533 111.2813 108.8733 105.7391 110.5513 109.2931 112.914 110.9172 107.414 104.1803 108.7258 112.678 111.2085 112.7894 107.2505 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3 3 13 13 2 13 2 2 2 2 3 3 3 3 1 1 1 5 5 5 1 1 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 1 1 16 16 17 17 1 1 16 16 17 17 1 1 1 14 14 14 15 15 15 17 17 17 18 18 19 19 13 13 13 14 14 14 21 21 21 13 13 13 23 23 23 24 24 24 15 15 15 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 2 2 2 2 3 3 13 13 13 13 13 13 13 13 4 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 15 15 15 15 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 4 5 4 5 6 6 14 15 16 17 14 15 16 17 7 8 9 7 8 9 7 10 6 11 12 6 11 12 6 11 12 4 11 12 4 11 12 18 19 18 19 18 19 20 21 20 21 20 21 22 23 24 22 23 24 22 23 24 22 23 24 20 21 20 21 22 25 26 22 25 26 22 25 26 20 27 28 20 27 28 20 27 28 16 27 28 16 27 28 16 27 28 3.7045 -168.0153 178.114 6.3943 -16.0361 169.7167 118.2565 119.9579 -119.5704 0.9881 -66.4662 -64.7647 55.707 176.2655 26.5213 149.6675 -94.7193 -161.2491 -38.1029 77.5104 -4.7527 178.2033 -42.713 77.6112 -166.7515 -165.7894 -45.4652 70.1721 77.5562 -162.1196 -46.4823 33.1557 -87.4222 156.3908 -149.6313 89.7908 -26.3961 60.2409 -67.1167 -44.6828 -172.0404 158.9437 31.5861 114.5821 -112.9073 -7.3326 125.178 -127.6852 4.8254 -114.6288 126.3845 7.0912 -17.5766 -136.5633 104.1434 30.4468 -88.5398 152.1668 138.7775 19.7909 -99.5025 9.3824 -158.4426 163.6586 -4.1664 -18.0401 -140.565 101.4091 45.2775 -77.2473 164.7267 -146.9732 90.5019 -27.5241 -44.3752 74.2867 -166.9619 73.2804 -168.0577 -49.3063 -165.8056 -47.1438 71.6076 37.6868 -79.2646 160.2004 158.6905 41.7392 -78.7958 -80.6858 162.3628 41.8278 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 260 A 248 A 412 260 688.1252746379 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 2 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.02303 0.00076 0.00253 0.00325 0.00466 0.00515 0.01122 0.01367 0.01473 0.01587 0.01740 0.02029 0.02211 0.02396 0.02585 0.02676 0.03455 0.03510 0.03573 0.03895 0.03978 0.04065 0.04138 0.04247 0.04262 0.04475 0.05090 0.05115 0.05533 0.06082 0.06220 0.06414 0.07003 0.07271 0.07473 0.07723 0.08180 0.08962 0.09291 0.09735 0.09945 0.10918 0.11727 0.12259 0.12783 0.13030 0.19266 0.20006 0.20103 0.22363 0.22369 0.25232 0.25955 0.26121 0.27452 0.27923 0.28572 0.31120 0.32140 0.32379 0.33713 0.33789 0.33905 0.33964 0.34014 0.34189 0.34373 0.34577 0.34710 0.34919 0.35282 0.35619 0.36036 0.36282 0.36351 0.45686 0.56999 0.58395 1.857888843e-15 0.00000000e+00 Linear search 1 2 0.00000125 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.52730 2.60563 3.45848 2.87036 2.06887 2.54442 2.89563 2.08187 2.09555 2.88904 2.07621 2.09581 2.08134 3.00931 3.31012 2.90258 2.06273 2.68408 2.07809 2.06382 2.84834 2.06674 2.88187 2.08246 2.07445 2.89131 2.08372 2.08007 2.08123 2.07675 2.28197 1.96750 2.03000 1.99375 2.18949 2.09099 2.03045 1.95896 1.92129 1.88686 1.92345 1.91623 1.85374 2.09203 2.14588 2.04419 1.95626 1.90350 1.91534 1.89587 1.94036 1.84897 1.55324 2.42534 1.80152 1.71393 2.12036 2.04417 1.72299 1.77950 2.04572 1.89532 1.95728 2.12833 2.07643 1.99603 1.85136 1.97269 2.11060 2.07102 2.08204 1.87389 1.88839 1.93416 1.92430 1.94222 1.90019 1.84549 1.92949 1.90753 1.97073 1.93587 1.87473 1.81829 1.89760 1.96660 1.94097 1.96855 1.87188 0.06461 -2.93245 3.10861 0.11154 -0.27989 2.96213 2.06399 2.09376 -2.08686 0.01729 -1.16005 -1.13027 0.97229 3.07643 0.46298 2.61230 -1.65304 -2.81424 -0.66492 1.35292 -0.08294 3.11027 -0.74558 1.35445 -2.91048 -2.89369 -0.79366 1.22460 1.35349 -2.82967 -0.81141 0.57872 -1.52574 2.72959 -2.61154 1.56719 -0.46067 1.05138 -1.17147 -0.77981 -3.00266 2.77405 0.55120 1.99972 -1.97071 -0.12800 2.18475 -2.22860 0.08416 -2.00061 2.20585 0.12379 -0.30678 -2.38350 1.81762 0.53141 -1.54532 2.65581 2.42220 0.34548 -1.73658 0.16374 -2.76530 2.85635 -0.07269 -0.31484 -2.45331 1.76994 0.79031 -1.34816 2.87508 -2.56515 1.57956 -0.48038 -0.77448 1.29656 -2.91403 1.27900 -2.93314 -0.86055 -2.89384 -0.82280 1.24980 0.65774 -1.38342 2.79601 2.76966 0.72849 -1.37525 -1.40825 2.83377 0.73002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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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0.11154 -0.27989 2.96213 2.06399 2.09376 -2.08686 0.01729 -1.16005 -1.13027 0.97229 3.07644 0.46298 2.61230 -1.65304 -2.81424 -0.66492 1.35292 -0.08294 3.11027 -0.74558 1.35445 -2.91048 -2.89369 -0.79366 1.22460 1.35349 -2.82967 -0.81141 0.57872 -1.52574 2.72959 -2.61154 1.56719 -0.46067 1.05138 -1.17147 -0.77981 -3.00266 2.77405 0.55120 1.99972 -1.97071 -0.12800 2.18475 -2.22859 0.08416 -2.00062 2.20584 0.12378 -0.30678 -2.38350 1.81762 0.53141 -1.54532 2.65581 2.42220 0.34548 -1.73658 0.16374 -2.76530 2.85635 -0.07269 -0.31484 -2.45331 1.76994 0.79031 -1.34816 2.87508 -2.56516 1.57956 -0.48038 -0.77448 1.29656 -2.91403 1.27900 -2.93314 -0.86055 -2.89384 -0.82280 1.24980 0.65774 -1.38342 2.79601 2.76966 0.72849 -1.37525 -1.40825 2.83377 0.73002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000006 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.967790e-14 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 16 16 16 20 20 20 22 22 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 15 18 19 20 21 22 23 24 22 25 26 27 28 1.3374 1.3788 1.8301 1.5189 1.0948 1.3465 1.5323 1.1017 1.1089 1.5288 1.0987 1.1091 1.1014 1.5925 1.7516 1.536 1.0915 1.4204 1.0997 1.0921 1.5073 1.0937 1.525 1.102 1.0977 1.53 1.1027 1.1007 1.1013 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 3 1 1 4 1 2 2 2 7 7 8 3 3 7 4 4 4 6 6 11 1 1 1 1 14 14 15 15 16 13 13 15 15 18 13 13 14 14 20 13 13 13 22 22 23 15 15 15 22 22 25 16 16 16 20 20 27 1 1 1 2 2 2 3 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 15 16 17 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 24 23 24 24 22 25 26 25 26 26 20 27 28 27 28 28 130.7473 112.7295 116.3104 114.2336 125.4487 119.805 116.3363 112.2399 110.0816 108.1092 110.2055 109.792 106.2116 119.8644 122.9498 117.1235 112.0853 109.0625 109.741 108.6253 111.1744 105.9384 88.994 138.962 103.2194 98.2008 121.4877 117.1225 98.7199 101.9581 117.2109 108.594 112.1438 121.9442 118.9705 114.3641 106.0753 113.0269 120.9284 118.6605 119.292 107.3661 108.1967 110.8193 110.2545 111.281 108.8729 105.7388 110.5516 109.2931 112.9143 110.9169 107.4139 104.1802 108.7246 112.6781 111.2091 112.7895 107.2509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3 3 13 13 2 13 2 2 2 2 3 3 3 3 1 1 1 5 5 5 1 1 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 1 1 16 16 17 17 1 1 16 16 17 17 1 1 1 14 14 14 15 15 15 17 17 17 18 18 19 19 13 13 13 14 14 14 21 21 21 13 13 13 23 23 23 24 24 24 15 15 15 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 2 2 2 2 3 3 13 13 13 13 13 13 13 13 4 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 15 15 15 15 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 4 5 4 5 6 6 14 15 16 17 14 15 16 17 7 8 9 7 8 9 7 10 6 11 12 6 11 12 6 11 12 4 11 12 4 11 12 18 19 18 19 18 19 20 21 20 21 20 21 22 23 24 22 23 24 22 23 24 22 23 24 20 21 20 21 22 25 26 22 25 26 22 25 26 20 27 28 20 27 28 20 27 28 16 27 28 16 27 28 16 27 3.702 -168.0173 178.1102 6.3909 -16.0368 169.7173 118.2579 119.9639 -119.5682 0.9904 -66.4658 -64.7598 55.7081 176.2667 26.5267 149.6738 -94.7123 -161.2442 -38.0971 77.5168 -4.7522 178.2055 -42.7188 77.6042 -166.758 -165.7961 -45.4732 70.1646 77.5491 -162.1279 -46.4901 33.1583 -87.4185 156.3939 -149.6301 89.7931 -26.3945 60.2394 -67.1205 -44.6796 -172.0395 158.9415 31.5816 114.5754 -112.9135 -7.3339 125.1772 -127.6891 4.8219 -114.6267 126.3857 7.0924 -17.5769 -136.5645 104.1422 30.4475 -88.5401 152.1666 138.7821 19.7945 -99.4987 9.3817 -158.4401 163.657 -4.1647 -18.0388 -140.5641 101.4099 45.2815 -77.2438 164.7302 -146.9725 90.5022 -27.5238 -44.3747 74.2873 -166.9616 73.2812 -168.0568 -49.3056 -165.8048 -47.1428 71.6084 37.6858 -79.2644 160.1996 158.6899 41.7397 -78.7963 -80.6866 162.3632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0207592409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 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6.105753 4.727944 5.937144 6.504834 2.805442 2.786008 2.840243 2.148720 3.861599 2.236941 3.845087 2.184749 3.916571 1.101342 3.061823 2.422307 2.467509 3.084237 0.000000 4.565541 5.687592 4.502753 6.825432 5.977767 5.771058 6.944789 7.772700 6.953725 6.184490 7.378463 7.804898 3.445014 3.953566 3.389442 2.196762 4.255312 3.777475 5.036209 2.202561 4.252926 1.098968 2.481927 2.632325 2.710444 2.459153 1.771596 0.000000 C12H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;20;22;5;8;9;10;11;12;17;18;19;21;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7932,-.2136,.1677;-1.6368,-1.1992,.4928;-1.0271,1.1172,-.1067;-3.1009,-.795,.4842;-1.3464,-2.184,.8729;-2.3021,1.4567,-.3752;-3.3748,.3717,-.4707;-3.7304,-1.6594,.2192;-3.3858,-.5095,1.5171;-2.6149,2.4898,-.5799;-3.4004,-.0105,-1.5116;-4.377,.7847,-.2755;.9609,-.73,.2445;1.0896,-.4253,-1.3132;2.3487,-.8563,-.8168;1.5589,.2135,1.2987;.8044,-1.77,.5368;.8638,.6376,-1.4824;.4956,-1.1139,-1.9179;3.3594,.1364,-.302;2.6573,-1.89,-.9963;2.5761,1.1017,.5899;2.0576,-.4,2.0663;.7729,.8117,1.7776;3.8669,.6421,-1.1402;4.1298,-.3959,.2766;2.0347,1.8491,-.0111;3.2199,1.6512,1.2908; 2.2975642 0.5501531 0.5262005 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 260 260 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 260 260 MxSgAt= 28 MxSgA2= 28. 1 -0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8415 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548577. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.92D+02 4.07D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 2.15D+01 4.12D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 4.81D-01 5.72D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.81D-03 6.28D-03. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.29D-05 4.62D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 1.73D-07 3.57D-05. 72 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 7.79D-10 1.55D-06. 20 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.35D-12 1.10D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.93D-14 4.29D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.54D-16 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 603 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.62 Bohr**3. 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-0.020021909254 -466.184559576929 -0.003476876738 -466.187269322204 -0.002709745275 -466.188619187798 -0.001349865594 -466.189381166675 -0.000761978876 -466.190418057247 -0.001036890572 -466.190916691058 -0.000498633811 -466.191093957987 -0.000177266929 -466.191172553270 -0.000078595284 -466.191213262987 -0.000040709717 -466.191228882321 -0.000015619333 -466.191234494869 -0.000005612548 -466.191237870347 -0.000003375478 -466.191239103146 -0.000001232800 -466.191239282725 -0.000000179578 -466.191239320922 -0.000000038197 -466.191239330727 -0.000000009804 -466.191239333560 -0.000000002833 -466.191239334065 -0.000000000505 -466.191239334163 -0.000000000098 -466.191239334181 -0.000000000018 -466.191239334189 -0.000000000008 -466.191239334191 -0.000000000002 -466.191239334 26 0.0000 4.605720877329e+02 -2.452891032942e+03 8.380214287127e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221083490 LenY= 3221015449 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8415 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548577. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.92D+02 4.07D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 2.15D+01 4.11D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 4.81D-01 5.72D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.81D-03 6.28D-03. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.29D-05 4.62D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 1.73D-07 3.57D-05. 72 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 7.79D-10 1.56D-06. 21 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.66D-12 3.54D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 5.48D-14 7.35D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 6.09D-16 3.79D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.24D-17 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 606 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.62 Bohr**3. 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890.77 927.39 982.12 1071.80 1107.70 1206.76 1228.67 1244.00 1251.52 1281.88 1324.29 1329.34 1375.26 1392.33 1394.54 1459.54 1481.17 1491.40 1532.12 1554.95 1578.95 1595.14 1626.45 1668.04 1681.21 1698.46 1758.10 1766.61 1814.73 1833.86 1848.48 1895.21 1917.73 1932.23 1941.48 1955.47 1963.41 1995.38 2041.93 2078.89 2094.55 2100.74 2118.42 2157.90 2213.63 2366.31 2494.56 4309.59 4319.70 4411.30 4419.99 4434.13 4447.31 4456.64 4459.75 4494.33 4501.22 4533.03 4542.25 4567.95 4599.26 4614.70 4654.69 0.246132 0.257066 0.258010 0.208894 -465.945108 -465.934174 -465.933230 -465.982346 161.311 43.432 103.373 0.000 0.000 0.000 0.889 2.981 41.121 0.889 2.981 30.559 159.534 37.470 31.693 1 0.594 1.981 5.306 2 0.596 1.975 4.612 3 0.602 1.954 3.592 4 0.625 1.880 2.443 5 0.645 1.818 2.000 6 0.657 1.781 1.809 7 0.670 1.741 1.642 8 0.685 1.697 1.488 9 0.721 1.591 1.202 10 0.781 1.432 0.900 11 0.798 1.389 0.835 12 0.834 1.300 0.717 13 0.900 1.151 0.555 14 0.956 1.037 0.453 15 0.979 0.992 0.418 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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)|Beta|Orbitals: 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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) 0 1-A -466.1912393 0. 0. 0. 4.252E-9 6.991E-7 0.2461317 0.2570656 -465.9341737 -465.9332295 -465.9823456 C01 [X(C12H16)] 1.7165695 -1.3253191 -0.19482 1.6022024 -0.1949127 -0.2459859 -1.3138227 1.0810148 0.0320661 0.0853588 0.0548743 -0.0615658 -0.3500467 -0.0737506 0.085381 0.115172 -0.1487962 -0.04217 0.0241829 -0.2002192 -0.1633347 -0.3017766 -0.3271312 -0.0644797 1.2103485 -1.4108264 -0.0497678 -0.1091153 0.1176702 -0.3239353 0.1156674 0.0677743 -0.0531541 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AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;20;22;5;8;9;10;11;12;17;18;19;21;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7932,-.2136,.1677;-1.6368,-1.1992,.4928;-1.0271,1.1172,-.1067;-3.1009,-.795,.4842;-1.3464,-2.184,.8729;-2.3021,1.4567,-.3752;-3.3748,.3717,-.4707;-3.7304,-1.6594,.2192;-3.3858,-.5095,1.5171;-2.6149,2.4898,-.5799;-3.4003,-.0105,-1.5116;-4.377,.7848,-.2755;.9609,-.73,.2445;1.0896,-.4253,-1.3132;2.3487,-.8563,-.8168;1.5589,.2135,1.2987;.8044,-1.77,.5368;.8638,.6376,-1.4824;.4956,-1.1139,-1.9179;3.3594,.1363,-.302;2.6573,-1.89,-.9963;2.5761,1.1016,.5899;2.0576,-.4,2.0663;.773,.8117,1.7776;3.8669,.6421,-1.1402;4.1298,-.396,.2766;2.0347,1.8491,-.0111;3.2199,1.6512,1.2908; Gaussian 16 GINC-N6012 ZW519 F-TS-cyclohexatriene-fo_tight_redo ES64L-G16RevC.02 78 C1[X(C12H16)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;20;22;5;8;9;10;11;12;17;18;19;21;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7932,-.2136,.1677;-1.6368,-1.1992,.4928;-1.0271,1.1172,-.1067;-3.1009,-.795,.4842;-1.3464,-2.184,.8729;-2.3021,1.4567,-.3752;-3.3748,.3717,-.4707;-3.7304,-1.6594,.2192;-3.3857,-.5095,1.5171;-2.6149,2.4898,-.5799;-3.4003,-.0105,-1.5116;-4.377,.7848,-.2755;.9609,-.73,.2445;1.0896,-.4253,-1.3132;2.3487,-.8563,-.8168;1.5589,.2135,1.2987;.8044,-1.77,.5368;.8638,.6376,-1.4824;.4956,-1.1139,-1.9179;3.3594,.1363,-.302;2.6573,-1.89,-.9963;2.5761,1.1016,.5899;2.0576,-.4001,2.0663;.773,.8117,1.7776;3.8669,.6421,-1.1402;4.1298,-.396,.2766;2.0347,1.8491,-.0111;3.2199,1.6512,1.2908; F-TS-cyclohexatriene-fo_tight_redo Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 12 12 12 12 1 12 12 1 1 1 1 1 12 12 12 12 1 1 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 0 1 1 1 0 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9672024.1.houk_pod_xgold.q/Gau-27624.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 16 16 16 20 20 20 22 22 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 15 18 19 20 21 22 23 24 22 25 26 27 28 1.3374 1.3788 1.8301 1.5189 1.0948 1.3465 1.5323 1.1017 1.1089 1.5288 1.0987 1.1091 1.1014 1.5925 1.7516 1.536 1.0915 1.4204 1.0997 1.0921 1.5073 1.0937 1.525 1.102 1.0977 1.53 1.1027 1.1007 1.1013 1.099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 3 1 1 4 1 2 2 2 7 7 8 3 3 7 4 4 4 6 6 11 1 1 1 1 14 14 15 15 16 13 13 15 15 18 13 13 14 14 20 13 13 13 22 22 23 15 15 15 22 22 25 16 16 16 20 20 27 1 1 1 2 2 2 3 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 15 16 17 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 24 23 24 24 22 25 26 25 26 26 20 27 28 27 28 28 130.7473 112.7295 116.3104 114.2336 125.4487 119.805 116.3363 112.2399 110.0816 108.1092 110.2055 109.792 106.2116 119.8644 122.9498 117.1235 112.0853 109.0625 109.741 108.6253 111.1744 105.9384 88.994 138.962 103.2194 98.2008 121.4877 117.1225 98.7199 101.9581 117.2109 108.594 112.1438 121.9442 118.9705 114.3641 106.0753 113.0269 120.9284 118.6605 119.292 107.3661 108.1967 110.8193 110.2545 111.281 108.8729 105.7388 110.5516 109.2931 112.9143 110.9169 107.4139 104.1802 108.7246 112.6781 111.2091 112.7895 107.2509 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3 3 13 13 2 13 2 2 2 2 3 3 3 3 1 1 1 5 5 5 1 1 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 1 1 16 16 17 17 1 1 16 16 17 17 1 1 1 14 14 14 15 15 15 17 17 17 18 18 19 19 13 13 13 14 14 14 21 21 21 13 13 13 23 23 23 24 24 24 15 15 15 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 2 2 2 2 3 3 13 13 13 13 13 13 13 13 4 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 15 15 15 15 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 4 5 4 5 6 6 14 15 16 17 14 15 16 17 7 8 9 7 8 9 7 10 6 11 12 6 11 12 6 11 12 4 11 12 4 11 12 18 19 18 19 18 19 20 21 20 21 20 21 22 23 24 22 23 24 22 23 24 22 23 24 20 21 20 21 22 25 26 22 25 26 22 25 26 20 27 28 20 27 28 20 27 28 16 27 28 16 27 28 16 27 28 3.702 -168.0173 178.1102 6.3909 -16.0368 169.7173 118.2579 119.9639 -119.5682 0.9904 -66.4658 -64.7598 55.7081 176.2667 26.5267 149.6738 -94.7123 -161.2442 -38.0971 77.5168 -4.7522 178.2055 -42.7188 77.6042 -166.758 -165.7961 -45.4732 70.1646 77.5491 -162.1279 -46.4901 33.1583 -87.4185 156.3939 -149.6301 89.7931 -26.3945 60.2394 -67.1205 -44.6796 -172.0395 158.9415 31.5816 114.5754 -112.9135 -7.3339 125.1772 -127.6891 4.8219 -114.6267 126.3857 7.0924 -17.5769 -136.5645 104.1422 30.4475 -88.5401 152.1666 138.7821 19.7945 -99.4987 9.3817 -158.4401 163.657 -4.1647 -18.0388 -140.5641 101.4099 45.2815 -77.2438 164.7302 -146.9725 90.5022 -27.5238 -44.3747 74.2873 -166.9616 73.2812 -168.0568 -49.3056 -165.8048 -47.1428 71.6084 37.6858 -79.2644 160.1996 158.6899 41.7397 -78.7963 -80.6866 162.3632 41.8272 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02303 0.00076 0.00253 0.00325 0.00466 0.00515 0.01122 0.01367 0.01473 0.01587 0.01740 0.02029 0.02211 0.02396 0.02585 0.02676 0.03455 0.03510 0.03573 0.03895 0.03978 0.04065 0.04138 0.04247 0.04262 0.04475 0.05090 0.05115 0.05533 0.06082 0.06220 0.06414 0.07003 0.07271 0.07473 0.07723 0.08180 0.08962 0.09291 0.09735 0.09945 0.10918 0.11727 0.12259 0.12783 0.13030 0.19266 0.20006 0.20103 0.22363 0.22369 0.25232 0.25955 0.26121 0.27452 0.27923 0.28572 0.31120 0.32140 0.32379 0.33713 0.33789 0.33905 0.33964 0.34014 0.34189 0.34373 0.34577 0.34710 0.34919 0.35282 0.35619 0.36036 0.36282 0.36351 0.45686 0.56999 0.58395 R3 R15 D40 D43 D53 1 -0.69797 0.30406 -0.18270 0.17050 0.15721 R2 D60 R14 D61 D55 Angle between quadratic step and forces= 90.00 degrees. 1 2 0.00000113 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.52730 2.60563 3.45848 2.87036 2.06887 2.54442 2.89563 2.08187 2.09555 2.88904 2.07621 2.09581 2.08134 3.00931 3.31012 2.90258 2.06273 2.68408 2.07809 2.06382 2.84834 2.06674 2.88187 2.08246 2.07445 2.89131 2.08372 2.08007 2.08123 2.07675 2.28197 1.96750 2.03000 1.99375 2.18949 2.09099 2.03045 1.95896 1.92129 1.88686 1.92345 1.91623 1.85374 2.09203 2.14588 2.04419 1.95626 1.90350 1.91534 1.89587 1.94036 1.84897 1.55324 2.42534 1.80152 1.71393 2.12036 2.04417 1.72299 1.77950 2.04572 1.89532 1.95728 2.12833 2.07643 1.99603 1.85136 1.97269 2.11060 2.07102 2.08204 1.87389 1.88839 1.93416 1.92430 1.94222 1.90019 1.84549 1.92949 1.90753 1.97073 1.93587 1.87473 1.81829 1.89760 1.96660 1.94097 1.96855 1.87188 0.06461 -2.93245 3.10861 0.11154 -0.27989 2.96213 2.06399 2.09376 -2.08686 0.01729 -1.16005 -1.13027 0.97229 3.07643 0.46298 2.61230 -1.65304 -2.81424 -0.66492 1.35292 -0.08294 3.11027 -0.74558 1.35445 -2.91048 -2.89369 -0.79366 1.22460 1.35349 -2.82967 -0.81141 0.57872 -1.52574 2.72959 -2.61154 1.56719 -0.46067 1.05138 -1.17147 -0.77981 -3.00266 2.77405 0.55120 1.99972 -1.97071 -0.12800 2.18475 -2.22860 0.08416 -2.00061 2.20585 0.12379 -0.30678 -2.38350 1.81762 0.53141 -1.54532 2.65581 2.42220 0.34548 -1.73658 0.16374 -2.76530 2.85635 -0.07269 -0.31484 -2.45331 1.76994 0.79031 -1.34816 2.87508 -2.56515 1.57956 -0.48038 -0.77448 1.29656 -2.91403 1.27900 -2.93314 -0.86055 -2.89384 -0.82280 1.24980 0.65774 -1.38342 2.79601 2.76966 0.72849 -1.37525 -1.40825 2.83377 0.73002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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2.07445 2.89131 2.08372 2.08007 2.08123 2.07675 2.28197 1.96750 2.03000 1.99375 2.18949 2.09099 2.03045 1.95896 1.92129 1.88686 1.92345 1.91623 1.85374 2.09203 2.14588 2.04419 1.95626 1.90350 1.91534 1.89587 1.94036 1.84897 1.55324 2.42534 1.80152 1.71393 2.12036 2.04417 1.72299 1.77950 2.04572 1.89532 1.95728 2.12833 2.07643 1.99603 1.85136 1.97269 2.11060 2.07102 2.08204 1.87389 1.88839 1.93416 1.92430 1.94222 1.90019 1.84549 1.92949 1.90753 1.97073 1.93587 1.87473 1.81829 1.89760 1.96660 1.94097 1.96855 1.87188 0.06461 -2.93245 3.10861 0.11154 -0.27989 2.96213 2.06399 2.09376 -2.08686 0.01729 -1.16005 -1.13027 0.97229 3.07644 0.46298 2.61230 -1.65304 -2.81424 -0.66492 1.35292 -0.08294 3.11027 -0.74558 1.35445 -2.91048 -2.89369 -0.79366 1.22460 1.35349 -2.82967 -0.81141 0.57872 -1.52574 2.72959 -2.61154 1.56718 -0.46067 1.05138 -1.17147 -0.77981 -3.00266 2.77405 0.55120 1.99972 -1.97071 -0.12800 2.18475 -2.22859 0.08416 -2.00062 2.20585 0.12378 -0.30678 -2.38350 1.81762 0.53141 -1.54532 2.65581 2.42220 0.34548 -1.73658 0.16374 -2.76530 2.85635 -0.07269 -0.31484 -2.45331 1.76994 0.79031 -1.34816 2.87508 -2.56516 1.57956 -0.48038 -0.77448 1.29656 -2.91403 1.27900 -2.93314 -0.86055 -2.89384 -0.82280 1.24980 0.65774 -1.38342 2.79601 2.76966 0.72849 -1.37525 -1.40825 2.83377 0.73002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000005 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.383329e-14 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 16 16 16 20 20 20 22 22 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 15 18 19 20 21 22 23 24 22 25 26 27 28 1.3374 1.3788 1.8301 1.5189 1.0948 1.3465 1.5323 1.1017 1.1089 1.5288 1.0987 1.1091 1.1014 1.5925 1.7516 1.536 1.0915 1.4204 1.0997 1.0921 1.5073 1.0937 1.525 1.102 1.0977 1.53 1.1027 1.1007 1.1013 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 3 1 1 4 1 2 2 2 7 7 8 3 3 7 4 4 4 6 6 11 1 1 1 1 14 14 15 15 16 13 13 15 15 18 13 13 14 14 20 13 13 13 22 22 23 15 15 15 22 22 25 16 16 16 20 20 27 1 1 1 2 2 2 3 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 15 16 17 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 24 23 24 24 22 25 26 25 26 26 20 27 28 27 28 28 130.7473 112.7295 116.3104 114.2336 125.4487 119.805 116.3363 112.2399 110.0816 108.1092 110.2055 109.792 106.2116 119.8644 122.9498 117.1235 112.0853 109.0625 109.741 108.6253 111.1744 105.9384 88.994 138.962 103.2194 98.2008 121.4877 117.1225 98.7199 101.9581 117.2109 108.594 112.1438 121.9442 118.9705 114.3641 106.0753 113.0269 120.9284 118.6605 119.292 107.3661 108.1967 110.8193 110.2545 111.281 108.8729 105.7388 110.5516 109.2931 112.9143 110.9169 107.4139 104.1802 108.7246 112.6781 111.2091 112.7895 107.2509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3 3 13 13 2 13 2 2 2 2 3 3 3 3 1 1 1 5 5 5 1 1 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 1 1 16 16 17 17 1 1 16 16 17 17 1 1 1 14 14 14 15 15 15 17 17 17 18 18 19 19 13 13 13 14 14 14 21 21 21 13 13 13 23 23 23 24 24 24 15 15 15 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 2 2 2 2 3 3 13 13 13 13 13 13 13 13 4 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 15 15 15 15 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 4 5 4 5 6 6 14 15 16 17 14 15 16 17 7 8 9 7 8 9 7 10 6 11 12 6 11 12 6 11 12 4 11 12 4 11 12 18 19 18 19 18 19 20 21 20 21 20 21 22 23 24 22 23 24 22 23 24 22 23 24 20 21 20 21 22 25 26 22 25 26 22 25 26 20 27 28 20 27 28 20 27 28 16 27 28 16 27 28 16 27 3.702 -168.0173 178.1102 6.3909 -16.0368 169.7173 118.2579 119.9639 -119.5682 0.9904 -66.4658 -64.7598 55.7081 176.2667 26.5267 149.6738 -94.7123 -161.2442 -38.0971 77.5168 -4.7522 178.2055 -42.7188 77.6042 -166.758 -165.7961 -45.4732 70.1646 77.5491 -162.1279 -46.4901 33.1583 -87.4185 156.3939 -149.6301 89.7931 -26.3945 60.2394 -67.1205 -44.6796 -172.0395 158.9415 31.5816 114.5754 -112.9135 -7.3339 125.1772 -127.6891 4.8219 -114.6267 126.3857 7.0924 -17.5769 -136.5645 104.1422 30.4475 -88.5401 152.1666 138.7821 19.7945 -99.4987 9.3817 -158.4401 163.657 -4.1647 -18.0388 -140.5641 101.4099 45.2815 -77.2438 164.7302 -146.9725 90.5022 -27.5238 -44.3747 74.2873 -166.9616 73.2812 -168.0568 -49.3056 -165.8048 -47.1428 71.6084 37.6858 -79.2644 160.1996 158.6899 41.7397 -78.7963 -80.6866 162.3632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 248 A 248 412 260 44 44 688.1270365685 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0207594060 0.000000 1.337390 0.000000 1.378839 2.469234 0.000000 2.400701 1.518929 2.882086 0.000000 2.164615 1.094798 3.458274 2.271306 0.000000 2.315468 2.872300 1.346451 2.539055 3.965593 0.000000 2.722989 2.533161 2.490027 1.532301 3.528656 1.528816 0.000000 3.274123 2.161012 3.888956 1.101680 2.527104 3.479047 2.174338 0.000000 2.937647 2.141012 3.293437 1.108915 2.716229 2.936239 2.174477 1.767918 0.000000 3.344587 3.964429 2.151571 3.486898 5.056146 1.098685 2.252988 4.370248 3.740072 0.000000 3.107741 2.922449 2.979546 2.165180 3.824747 2.156460 1.109057 2.413193 3.069584 2.781442 0.000000 3.746522 3.469188 3.370599 2.168204 4.395111 2.183295 1.101397 2.576172 2.423113 2.470789 1.764637 0.000000 1.830150 2.651320 2.736354 4.069340 2.798606 3.976512 4.530277 4.782525 4.534464 4.881961 4.756218 5.572937 0.000000 2.404793 3.360639 2.883649 4.574684 3.715681 3.990684 4.612613 5.206185 5.295957 4.770690 4.513455 5.694281 1.592456 0.000000 3.354662 4.209078 3.974241 5.603033 4.274482 5.212911 5.863952 6.218824 6.200897 5.990825 5.852292 6.944090 1.751642 1.420352 0.000000 2.644683 3.585769 3.078849 4.836777 3.790764 4.388018 5.243822 5.714033 5.002041 5.111946 5.704558 6.167623 1.535977 2.729521 2.498650 0.000000 2.260717 2.507355 3.479135 4.025472 2.215842 4.570931 4.802857 4.547239 4.484063 5.575380 4.997133 5.833780 1.091547 2.304844 2.247675 2.254773 0.000000 2.488605 3.678060 2.387053 4.651714 4.288779 3.452500 4.365784 5.410969 5.326538 4.043143 4.313208 5.379967 2.204991 1.099679 2.208961 2.897851 3.142813 0.000000 2.611716 3.219548 3.252194 4.336598 3.510892 4.100609 4.391025 4.766955 5.218182 4.944940 4.069499 5.481241 2.244939 1.092126 2.170903 3.638548 2.559577 1.841991 0.000000 4.193765 5.232331 4.499069 6.574268 5.376677 5.813884 6.740458 7.332271 7.015966 6.427218 6.868700 7.763575 2.608120 2.547540 1.507279 2.410359 3.296364 2.805847 3.517940 0.000000 4.008923 4.597153 4.838358 6.045491 4.428306 6.015163 6.463610 6.506467 6.688940 6.866826 6.363462 7.560123 2.400641 2.168775 1.093669 3.301220 2.407972 3.137165 2.474860 2.254121 0.000000 3.641503 4.801191 3.669910 5.986340 5.124535 4.985354 6.088588 6.894388 6.244918 5.499290 6.431999 7.013876 2.466418 2.857091 2.421557 1.525022 3.374613 2.727976 3.940341 1.530015 3.387126 0.000000 3.430285 4.094255 4.066868 5.410088 4.024108 5.330581 6.045093 6.204730 5.472060 6.098071 6.537735 6.949225 2.151922 3.515528 2.933463 1.101992 2.405547 3.885281 4.338603 2.755255 3.458216 2.168794 0.000000 2.469071 3.391385 2.623773 4.388759 3.779453 3.808708 4.738427 5.367995 4.371314 4.455533 5.376906 5.544187 2.182395 3.344226 3.463541 1.097750 2.864587 3.265961 4.176348 3.386858 4.306379 2.178518 1.789428 0.000000 4.915221 6.028855 5.024386 7.297492 6.262355 6.269342 7.277588 8.053805 7.809493 6.763269 7.305905 8.290301 3.499272 2.980327 2.157462 3.385002 4.243760 3.022515 3.879967 1.102658 2.809864 2.206931 3.826388 4.256132 0.000000 4.927636 5.826274 5.387966 7.244682 5.791473 6.725054 7.580713 7.961339 7.618112 7.386004 7.749154 8.606076 3.186672 3.430904 2.140053 2.832934 3.607539 3.850866 4.305691 1.100727 2.453697 2.180610 2.738124 3.870422 1.775928 0.000000 3.504902 4.798556 3.149514 5.797505 5.336578 4.369704 5.626480 6.752750 6.105753 4.727944 5.937144 6.504834 2.805442 2.786008 2.840243 2.148720 3.861599 2.236941 3.845087 2.184749 3.916571 1.101342 3.061823 2.422307 2.467509 3.084237 0.000000 4.565541 5.687592 4.502753 6.825432 5.977767 5.771058 6.944789 7.772700 6.953725 6.184490 7.378463 7.804898 3.445014 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0.5501531 0.5262005 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 260 260 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -466.191239334184 -466.191239334 1 0.0000 4.605720879312e+02 -2.452891032728e+03 8.380214282998e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221083490 LenY= 3221015449 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8415 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1927548577. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.92D+02 4.07D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 2.15D+01 4.11D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 4.81D-01 5.72D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.81D-03 6.28D-03. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.29D-05 4.62D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 1.73D-07 3.57D-05. 72 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 7.79D-10 1.56D-06. 20 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.58D-12 3.11D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 5.20D-14 7.98D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 6.29D-16 3.79D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.36D-17 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 605 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.62 Bohr**3. 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