Gaussian 16 GINC-N6363 ZW519 A-TS-cyclohexatriene-fo_tight_redo ES64L-G16RevC.02 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 20 20 30 30 172 (5D, 7F) def2SVP 54 54 C1[X(C8H12)] C1[X(C8H12)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 96.0856 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2051,-.0127,-.1108;-.4299,1.167,-.0491;-.5186,-1.1932,-.2358;-1.9455,1.1759,-.1497;.1047,2.1237,.0007;-1.8261,-1.3629,-.0722;-2.5968,-.1171,.3635;-2.3608,2.0405,.3903;-2.2114,1.3253,-1.215;-2.3488,-2.3199,-.1666;-2.6338,-.1051,1.4703;-3.6417,-.1704,.0215;2.0751,-.0488,-.0106;2.0332,-.648,.8998;2.1503,-.5389,-.9813;2.0972,1.0405,.0503;4.0136,-.0443,.1176;4.3221,-1.095,.0783;4.3731,.5332,-.7418;4.2546,.4304,1.0756; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9672019.1.houk_pod_xgold.q/Gau-21082.inp" -scrdir="/work/9672019.1.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-cyclohexatriene-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 12 12 1 1 1 1 1 12 1 1 1 12 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 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 1 1 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 4 4 4 6 6 7 7 13 13 13 13 17 17 17 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 18 19 20 1.3412 1.3903 1.873 1.5189 1.0971 1.3286 1.536 1.1008 1.1081 1.5284 1.0945 1.1075 1.1007 1.0907 1.09 1.0913 1.9428 1.0958 1.096 1.096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 7 7 8 3 3 7 4 4 4 6 6 11 1 1 1 14 14 14 15 15 16 13 13 13 18 18 19 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 17 17 17 17 17 17 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 15 16 17 16 17 17 18 19 20 19 20 20 120.2971 119.1599 120.5406 118.3329 122.571 118.9564 127.5662 113.3321 110.4027 107.6913 109.7126 109.4448 105.9715 115.2929 124.8234 119.7681 112.1517 109.813 109.851 108.0916 110.5235 106.2202 90.9663 91.7149 90.2272 119.9307 120.1774 89.1166 119.8068 89.4796 88.4982 106.039 106.066 106.1412 112.6297 112.6302 112.6517 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 180.0829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.4268 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 3 3 13 13 2 13 2 2 2 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 14 14 14 15 15 15 16 16 16 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 2 2 2 2 3 3 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 17 17 17 17 17 17 17 17 17 4 5 4 5 6 6 14 15 16 14 15 16 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 20 18 19 20 18 19 20 -1.3092 -176.9627 179.2455 3.5919 -12.9877 166.45 118.6327 -121.3837 -1.5541 -60.8113 59.1723 179.0019 28.2152 151.7444 -92.9914 -155.9707 -32.4415 82.8227 -2.9062 -178.9712 -41.3517 78.8506 -164.6792 -165.2585 -45.0562 71.4141 78.8633 -160.9344 -44.4642 29.7401 -91.4578 152.6888 -153.981 84.8211 -31.0323 59.9113 179.8731 -60.0886 -60.0339 59.9279 179.9662 -179.8691 -59.9073 60.131 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 284 180 337.3142909447 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 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.14918 0.00073 0.00146 0.00267 0.00536 0.01041 0.01377 0.01941 0.02176 0.03012 0.03058 0.03306 0.03936 0.04197 0.04211 0.04245 0.04953 0.05029 0.05159 0.05915 0.07448 0.07810 0.08667 0.08758 0.09286 0.10001 0.10346 0.10613 0.10921 0.11247 0.11483 0.12172 0.13192 0.15211 0.17271 0.19929 0.26166 0.26927 0.27930 0.32509 0.32615 0.34147 0.34236 0.35053 0.35601 0.35704 0.35790 0.35799 0.35842 0.36490 0.36689 0.38222 0.56955 0.59094 2.738087534e-14 0.00000000e+00 Linear search 1 2 0.00000964 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 D42 D43 D44 2.53447 2.62726 3.53947 2.87032 2.07325 2.51074 2.90262 2.08013 2.09408 2.88826 2.06824 2.09283 2.08000 2.06106 2.05985 2.06218 3.67130 2.07067 2.07114 2.07112 2.09958 2.07973 2.10383 2.06530 2.13927 2.07618 2.22645 1.97802 1.92689 1.87957 1.91485 1.91017 1.84955 2.01224 2.17858 2.09035 1.95742 1.91660 1.91726 1.88655 1.92900 1.85389 1.58766 1.60073 1.57476 2.09319 2.09749 1.55538 2.09102 1.56171 1.54458 1.85073 1.85120 1.85251 1.96576 1.96577 1.96614 3.14304 3.16649 -0.02285 -3.08858 3.12842 0.06269 -0.22668 2.90510 2.07053 -2.11855 -0.02712 -1.06136 1.03275 3.12417 0.49245 2.64844 -1.62301 -2.72220 -0.56621 1.44553 -0.05072 -3.12364 -0.72172 1.37620 -2.87419 -2.88430 -0.78638 1.24641 1.37642 -2.80884 -0.77605 0.51906 -1.59624 2.66492 -2.68748 1.48041 -0.54162 1.04565 3.13938 -1.04874 -1.04779 1.04594 3.14100 -3.13931 -1.04558 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-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 2.53447 2.62726 3.53947 2.87032 2.07325 2.51074 2.90262 2.08013 2.09408 2.88826 2.06824 2.09283 2.08000 2.06106 2.05985 2.06218 3.67130 2.07067 2.07114 2.07112 2.09958 2.07973 2.10384 2.06530 2.13927 2.07618 2.22645 1.97802 1.92689 1.87957 1.91484 1.91017 1.84955 2.01224 2.17858 2.09035 1.95742 1.91660 1.91726 1.88655 1.92900 1.85389 1.58766 1.60071 1.57478 2.09319 2.09749 1.55538 2.09102 1.56171 1.54458 1.85073 1.85120 1.85251 1.96576 1.96577 1.96614 3.14304 3.16648 -0.02284 -3.08857 3.12843 0.06270 -0.22667 2.90510 2.07054 -2.11854 -0.02712 -1.06135 1.03276 3.12418 0.49244 2.64843 -1.62302 -2.72222 -0.56623 1.44551 -0.05073 -3.12364 -0.72171 1.37621 -2.87418 -2.88429 -0.78637 1.24642 1.37644 -2.80882 -0.77603 0.51906 -1.59624 2.66492 -2.68748 1.48040 -0.54162 1.04566 3.13939 -1.04873 -1.04779 1.04594 3.14101 -3.13930 -1.04557 1.04949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000031 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.313237e-11 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 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 13 17 17 17 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 18 19 20 1.3412 1.3903 1.873 1.5189 1.0971 1.3286 1.536 1.1008 1.1081 1.5284 1.0945 1.1075 1.1007 1.0907 1.09 1.0913 1.9428 1.0958 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 8 3 3 7 4 4 4 6 6 11 1 1 1 14 14 14 15 15 16 13 13 13 18 18 19 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 17 17 17 17 17 17 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 15 16 17 16 17 17 18 19 20 19 20 20 120.2971 119.1599 120.5406 118.3329 122.571 118.9564 127.5662 113.3321 110.4027 107.6913 109.7126 109.4448 105.9715 115.2929 124.8234 119.7681 112.1517 109.813 109.851 108.0916 110.5235 106.2202 90.9663 91.7149 90.2272 119.9307 120.1774 89.1166 119.8068 89.4796 88.4982 106.039 106.066 106.1412 112.6297 112.6302 112.6517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 180.0829 -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 3 3 13 13 2 13 2 2 2 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 14 14 14 15 15 15 16 16 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 2 2 2 2 3 3 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 17 17 17 17 17 17 17 17 4 5 4 5 6 6 14 15 16 14 15 16 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 20 18 19 20 18 19 -1.3092 -176.9627 179.2455 3.5919 -12.9877 166.45 118.6327 -121.3837 -1.5541 -60.8113 59.1723 179.0019 28.2152 151.7444 -92.9914 -155.9707 -32.4415 82.8227 -2.9062 -178.9712 -41.3517 78.8506 -164.6792 -165.2585 -45.0562 71.4141 78.8633 -160.9344 -44.4642 29.7401 -91.4578 152.6888 -153.981 84.8211 -31.0323 59.9113 179.8731 -60.0886 -60.0339 59.9279 179.9662 -179.8691 -59.9073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0101669158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2051,-.0127,-.1108;-.43,1.167,-.0491;-.5186,-1.1932,-.2358;-1.9455,1.1759,-.1497;.1047,2.1237,.0007;-1.8261,-1.3629,-.0722;-2.5969,-.1171,.3635;-2.3608,2.0405,.3903;-2.2114,1.3253,-1.215;-2.3488,-2.3199,-.1666;-2.6338,-.1051,1.4703;-3.6417,-.1704,.0215;2.0751,-.0488,-.0106;2.0332,-.648,.8998;2.1503,-.5389,-.9813;2.0972,1.0405,.0502;4.0136,-.0443,.1176;4.3221,-1.095,.0783;4.3731,.5332,-.7418;4.2546,.4304,1.0756; 0.000000 1.341184 0.000000 1.390284 2.369179 0.000000 2.457533 1.518906 2.766944 0.000000 2.141662 1.097116 3.383199 2.263694 0.000000 2.439364 2.889651 1.328628 2.542774 3.986202 0.000000 2.843755 2.552334 2.415877 1.535999 3.528610 1.528402 0.000000 3.324309 2.164366 3.773959 1.100760 2.497538 3.476083 2.170613 0.000000 2.974763 2.134957 3.188588 1.108142 2.734917 2.946304 2.172677 1.763782 0.000000 3.442171 3.981671 2.150318 3.518970 5.078661 1.094464 2.279233 4.395819 3.795387 0.000000 3.250845 2.963736 2.927291 2.176916 3.824521 2.147974 1.107477 2.417554 3.071675 2.768734 0.000000 3.852344 3.479802 3.296390 2.172330 4.393081 2.174195 1.100689 2.581660 2.410782 2.515367 1.766075 0.000000 1.873005 2.784763 2.843851 4.205290 2.932973 4.117063 4.687406 4.919714 4.659725 4.975219 4.936613 5.718197 0.000000 2.183256 3.203352 2.845751 4.500860 3.494233 4.043524 4.691129 5.176392 5.136414 4.809778 4.732980 5.762269 1.090666 0.000000 2.195109 3.230630 2.847245 4.517525 3.498335 4.161431 4.951989 5.374525 4.749189 4.906874 5.393199 5.889751 1.090025 1.887875 0.000000 2.171451 2.532271 3.451608 4.049909 2.268423 4.602609 4.844830 4.581466 4.499576 5.577284 5.070675 5.865361 1.091257 1.891288 1.887205 0.000000 3.815475 4.608729 4.688896 6.088637 4.471408 5.989783 6.615462 6.712282 6.511740 6.763086 6.783973 7.656985 1.942766 2.213268 2.219015 2.203192 0.000000 4.261038 5.264467 4.851838 6.670196 5.305869 6.155885 6.993534 7.388529 7.086395 6.786811 7.162570 8.017489 2.480191 2.472622 2.479588 3.084048 1.095752 0.000000 4.250639 4.893938 5.211957 6.378720 4.615184 6.517166 7.086917 6.992809 6.648823 7.324886 7.375464 8.081736 2.480743 3.092763 2.479375 2.462583 1.095999 1.823751 0.000000 4.242840 4.873611 5.209473 6.363781 4.609117 6.442675 6.910039 6.842922 6.917840 7.260242 6.920432 7.988936 2.481817 2.475553 3.098079 2.465317 1.095988 1.823747 1.824182 0.000000 C8H12 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 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2051,-.0127,-.1108;-.43,1.167,-.0491;-.5186,-1.1932,-.2358;-1.9455,1.1759,-.1497;.1047,2.1237,.0007;-1.8261,-1.3629,-.0722;-2.5969,-.1171,.3635;-2.3608,2.0405,.3903;-2.2114,1.3253,-1.215;-2.3488,-2.3199,-.1666;-2.6338,-.1051,1.4703;-3.6417,-.1704,.0215;2.0751,-.0488,-.0106;2.0332,-.648,.8998;2.1503,-.5389,-.9813;2.0972,1.0405,.0502;4.0136,-.0443,.1176;4.3221,-1.095,.0783;4.3731,.5332,-.7418;4.2546,.4304,1.0756; 4.9447292 0.9476172 0.8218077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2051,-.0127,-.1108;-.43,1.167,-.0491;-.5186,-1.1932,-.2358;-1.9455,1.1759,-.1497;.1047,2.1237,.0007;-1.8261,-1.3629,-.0722;-2.5969,-.1171,.3635;-2.3608,2.0405,.3903;-2.2114,1.3253,-1.215;-2.3488,-2.3199,-.1666;-2.6338,-.1051,1.4703;-3.6417,-.1704,.0215;2.0751,-.0488,-.0106;2.0332,-.648,.8998;2.1503,-.5389,-.9813;2.0972,1.0405,.0502;4.0136,-.0443,.1176;4.3221,-1.095,.0783;4.3731,.5332,-.7418;4.2546,.4304,1.0756; 0.000000 1.341184 0.000000 1.390284 2.369179 0.000000 2.457533 1.518906 2.766944 0.000000 2.141662 1.097116 3.383199 2.263694 0.000000 2.439364 2.889651 1.328628 2.542774 3.986202 0.000000 2.843755 2.552334 2.415877 1.535999 3.528610 1.528402 0.000000 3.324309 2.164366 3.773959 1.100760 2.497538 3.476083 2.170613 0.000000 2.974763 2.134957 3.188588 1.108142 2.734917 2.946304 2.172677 1.763782 0.000000 3.442171 3.981671 2.150318 3.518970 5.078661 1.094464 2.279233 4.395819 3.795387 0.000000 3.250845 2.963736 2.927291 2.176916 3.824521 2.147974 1.107477 2.417554 3.071675 2.768734 0.000000 3.852344 3.479802 3.296390 2.172330 4.393081 2.174195 1.100689 2.581660 2.410782 2.515367 1.766075 0.000000 1.873005 2.784763 2.843851 4.205290 2.932973 4.117063 4.687406 4.919714 4.659725 4.975219 4.936613 5.718197 0.000000 2.183256 3.203352 2.845751 4.500860 3.494233 4.043524 4.691129 5.176392 5.136414 4.809778 4.732980 5.762269 1.090666 0.000000 2.195109 3.230630 2.847245 4.517525 3.498335 4.161431 4.951989 5.374525 4.749189 4.906874 5.393199 5.889751 1.090025 1.887875 0.000000 2.171451 2.532271 3.451608 4.049909 2.268423 4.602609 4.844830 4.581466 4.499576 5.577284 5.070675 5.865361 1.091257 1.891288 1.887205 0.000000 3.815475 4.608729 4.688896 6.088637 4.471408 5.989783 6.615462 6.712282 6.511740 6.763086 6.783973 7.656985 1.942766 2.213268 2.219015 2.203192 0.000000 4.261038 5.264467 4.851838 6.670196 5.305869 6.155885 6.993534 7.388529 7.086395 6.786811 7.162570 8.017489 2.480191 2.472622 2.479588 3.084048 1.095752 0.000000 4.250639 4.893938 5.211957 6.378720 4.615184 6.517166 7.086917 6.992809 6.648823 7.324886 7.375464 8.081736 2.480743 3.092763 2.479375 2.462583 1.095999 1.823751 0.000000 4.242840 4.873611 5.209473 6.363781 4.609117 6.442675 6.910039 6.842922 6.917840 7.260242 6.920432 7.988936 2.481817 2.475553 3.098079 2.465317 1.095988 1.823747 1.824182 0.000000 C8H12 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 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2051,-.0127,-.1108;-.43,1.167,-.0491;-.5186,-1.1932,-.2358;-1.9455,1.1759,-.1497;.1047,2.1237,.0007;-1.8261,-1.3629,-.0722;-2.5969,-.1171,.3635;-2.3608,2.0405,.3903;-2.2114,1.3253,-1.215;-2.3488,-2.3199,-.1666;-2.6338,-.1051,1.4703;-3.6417,-.1704,.0215;2.0751,-.0488,-.0106;2.0332,-.648,.8998;2.1503,-.5389,-.9813;2.0972,1.0405,.0502;4.0136,-.0443,.1176;4.3221,-1.095,.0783;4.3731,.5332,-.7418;4.2546,.4304,1.0756; 4.9447292 0.9476172 0.8218077 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 0 1 -311.403161002030 -311.436351511794 -0.033190509764 -311.473931933743 -0.037580421949 -311.483729304174 -0.009797370431 -311.484937001710 -0.001207697536 -311.485658380254 -0.000721378544 -311.485782369697 -0.000123989442 -311.485835854564 -0.000053484867 -311.485878276737 -0.000042422173 -311.485903171823 -0.000024895086 -311.485912298956 -0.000009127133 -311.485916171892 -0.000003872936 -311.485916983052 -0.000000811160 -311.485919974401 -0.000002991349 -311.485920150217 -0.000000175816 -311.485920172425 -0.000000022208 -311.485920180374 -0.000000007950 -311.485920187893 -0.000000007518 -311.485920192367 -0.000000004474 -311.485920194430 -0.000000002064 -311.485920195282 -0.000000000852 -311.485920195596 -0.000000000314 -311.485920195837 -0.000000000241 -311.485920195900 -0.000000000063 -311.485920195908 -0.000000000008 -311.485920195911 -0.000000000003 -311.485920196 26 0.8491 3.077279110156e+02 -1.393974271172e+03 4.374563159313e+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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8491 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. 6010 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=457429388. 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= 1.35D-14 1.59D-09 XBig12= 1.62D+02 5.83D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.35D-14 1.59D-09 XBig12= 1.19D+01 7.08D-01. 60 vectors produced by pass 2 Test12= 1.35D-14 1.59D-09 XBig12= 3.84D-01 1.17D-01. 60 vectors produced by pass 3 Test12= 1.35D-14 1.59D-09 XBig12= 6.41D-03 1.40D-02. 60 vectors produced by pass 4 Test12= 1.35D-14 1.59D-09 XBig12= 8.00D-05 1.03D-03. 60 vectors produced by pass 5 Test12= 1.35D-14 1.59D-09 XBig12= 7.91D-07 1.00D-04. 60 vectors produced by pass 6 Test12= 1.35D-14 1.59D-09 XBig12= 7.36D-09 8.82D-06. 28 vectors produced by pass 7 Test12= 1.35D-14 1.59D-09 XBig12= 5.28D-11 7.34D-07. 7 vectors produced by pass 8 Test12= 1.35D-14 1.59D-09 XBig12= 3.19D-13 4.53D-08. 3 vectors produced by pass 9 Test12= 1.35D-14 1.59D-09 XBig12= 2.16D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 458 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.252 10.554 92.414 1.880 0.865 59.918 146.558 9.434 105.941 0.808 1.907 69.991 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 C C H H H H H C H H H C H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 1 1 1 13 1 1 1 -0.34729 0.07867 0.45454 -0.03018 -0.00400 -0.02308 0.05337 0.00077 0.00357 0.01063 -0.00412 -0.00016 -0.05904 -0.02062 -0.01992 -0.01876 -0.34560 0.00583 0.00570 0.00576 -195.21040 44.22000 255.49488 -16.96648 -8.93894 -12.97343 30.00097 1.72805 7.98685 23.75894 -9.21542 -0.34765 -33.18480 -46.08709 -44.52120 -41.91634 -194.26164 13.03715 12.74516 12.87663 -69.65593 15.77879 91.16693 -6.05406 -3.18963 -4.62924 10.70509 0.61661 2.84991 8.47778 -3.28829 -0.12405 -11.84116 -16.44502 -15.88627 -14.95679 -69.31739 4.65198 4.54779 4.59470 -65.11518 14.75020 85.22392 -5.65941 -2.98171 -4.32747 10.00725 0.57642 2.66413 7.92513 -3.07393 -0.11596 -11.06926 -15.37300 -14.85067 -13.98178 -64.79871 4.34873 4.25133 4.29518 1 2 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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)|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) 0 1-A -311.4859202 0.84908 0. 0.300701 4.555E-9 3.875E-7 0.1706737 0.180121 -311.3057992 -311.304855 -311.3495895 C01[X(C8H12)] 0.1500982 0.3773919 0.1075206 -0.417089 -0.2909275 -0.0504416 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-0.1525671 -0.1790484 -0.0174174 -0.0241339 0.044562 0.0536867 0.0016531 -0.052808 -0.0074421 0.0528516 0.3331453 0.2012523 0.0306279 0.0209625 -0.0710035 0.0009136 0.0079199 0.0202618 -0.0259783 0.0970535 -0.0221436 0.0078678 0.0101922 0.0634398 0.0146014 0.0019895 0.0013746 0.0330334 0.0919541 -0.0249932 -0.0063454 0.0155057 0.0672769 -0.0108802 0.0154651 -0.0036586 0.0349368 0.1438048 0.0091925 0.0043583 -0.0067329 -0.0140069 -0.0027047 0.0044102 -0.0040518 0.0429779 -0.0570012 -0.082508 -0.0136186 0.0178835 0.0762811 0.0007881 0.0047195 -0.0118218 0.076765 -0.1467497 0.021598 -0.0079978 0.0590906 -0.0738636 -0.0038841 -0.0097605 -0.0055499 0.0546518 -0.145791 -0.0229313 0.0222305 -0.0383203 0.0090614 0.0618461 0.0426053 0.0629374 -0.0378591 -0.1298158 -0.0155382 -0.0285384 -0.0257077 0.0228037 -0.0579714 -0.0586046 -0.0579566 -0.0612625 178.2518992|10.5536975|92.4136302|1.8797994|0.8650622|59.9176016 -0.000000341 -0.000000535 -0.000000493 0.000000387 -0.000001102 0.000000130 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AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2051,-.0127,-.1108;-.43,1.167,-.0491;-.5186,-1.1932,-.2358;-1.9455,1.1759,-.1497;.1047,2.1237,.0007;-1.8261,-1.3629,-.0722;-2.5969,-.1171,.3635;-2.3608,2.0405,.3903;-2.2114,1.3253,-1.215;-2.3488,-2.3199,-.1666;-2.6338,-.1051,1.4703;-3.6417,-.1704,.0215;2.0751,-.0488,-.0106;2.0332,-.648,.8998;2.1503,-.5389,-.9813;2.0972,1.0405,.0502;4.0136,-.0443,.1176;4.3221,-1.095,.0783;4.3731,.5332,-.7418;4.2546,.4304,1.0756; Gaussian 16 GINC-N6363 ZW519 A-TS-cyclohexatriene-fo_tight_redo ES64L-G16RevC.02 54 C1[X(C8H12)] 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 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2051,-.0127,-.1108;-.43,1.167,-.0491;-.5186,-1.1932,-.2358;-1.9455,1.1759,-.1497;.1047,2.1237,.0007;-1.8261,-1.3629,-.0722;-2.5969,-.1171,.3635;-2.3608,2.0405,.3903;-2.2114,1.3253,-1.215;-2.3488,-2.3199,-.1666;-2.6338,-.1051,1.4703;-3.6417,-.1704,.0215;2.0751,-.0488,-.0106;2.0332,-.648,.8998;2.1503,-.5389,-.9813;2.0972,1.0405,.0502;4.0136,-.0443,.1176;4.3221,-1.095,.0783;4.3731,.5332,-.7418;4.2546,.4304,1.0756; A-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 12 12 12 12 1 12 12 1 1 1 1 1 12 1 1 1 12 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 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 1 1 0 1 1 1 0 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 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/9672019.1.houk_pod_xgold.q/Gau-21083.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 4 4 4 6 6 7 7 13 13 13 13 17 17 17 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 18 19 20 1.3412 1.3903 1.873 1.5189 1.0971 1.3286 1.536 1.1008 1.1081 1.5284 1.0945 1.1075 1.1007 1.0907 1.09 1.0913 1.9428 1.0958 1.096 1.096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 7 7 8 3 3 7 4 4 4 6 6 11 1 1 1 14 14 14 15 15 16 13 13 13 18 18 19 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 17 17 17 17 17 17 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 15 16 17 16 17 17 18 19 20 19 20 20 120.2971 119.1599 120.5406 118.3329 122.571 118.9564 127.5662 113.3321 110.4027 107.6913 109.7126 109.4448 105.9715 115.2929 124.8234 119.7681 112.1517 109.813 109.851 108.0916 110.5235 106.2202 90.9663 91.7149 90.2272 119.9307 120.1774 89.1166 119.8068 89.4796 88.4982 106.039 106.066 106.1412 112.6297 112.6302 112.6517 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 180.0829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.4268 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 3 3 13 13 2 13 2 2 2 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 14 14 14 15 15 15 16 16 16 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 2 2 2 2 3 3 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 17 17 17 17 17 17 17 17 17 4 5 4 5 6 6 14 15 16 14 15 16 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 20 18 19 20 18 19 20 -1.3092 -176.9627 179.2455 3.5919 -12.9877 166.45 118.6327 -121.3837 -1.5541 -60.8113 59.1723 179.0019 28.2152 151.7444 -92.9914 -155.9707 -32.4415 82.8227 -2.9062 -178.9712 -41.3517 78.8506 -164.6792 -165.2585 -45.0562 71.4141 78.8633 -160.9344 -44.4642 29.7401 -91.4578 152.6888 -153.981 84.8211 -31.0323 59.9113 179.8731 -60.0886 -60.0339 59.9279 179.9662 -179.8691 -59.9073 60.131 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.14918 0.00073 0.00146 0.00267 0.00536 0.01041 0.01377 0.01941 0.02176 0.03012 0.03058 0.03306 0.03936 0.04197 0.04211 0.04245 0.04953 0.05029 0.05159 0.05915 0.07448 0.07810 0.08667 0.08758 0.09286 0.10001 0.10346 0.10613 0.10921 0.11247 0.11483 0.12172 0.13192 0.15211 0.17271 0.19929 0.26166 0.26927 0.27930 0.32509 0.32615 0.34147 0.34236 0.35053 0.35601 0.35704 0.35790 0.35799 0.35842 0.36490 0.36689 0.38222 0.56955 0.59094 R17 R3 A23 A25 A28 1 -0.62263 0.59196 -0.19002 -0.18993 0.18844 A31 A30 A24 R2 A1 Angle between quadratic step and forces= 63.80 degrees. 1 2 0.00000972 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 D42 D43 D44 2.53447 2.62726 3.53947 2.87032 2.07325 2.51074 2.90262 2.08013 2.09408 2.88826 2.06824 2.09283 2.08000 2.06106 2.05985 2.06218 3.67130 2.07067 2.07114 2.07112 2.09958 2.07973 2.10383 2.06530 2.13927 2.07618 2.22645 1.97802 1.92689 1.87957 1.91485 1.91017 1.84955 2.01224 2.17858 2.09035 1.95742 1.91660 1.91726 1.88655 1.92900 1.85389 1.58766 1.60073 1.57476 2.09319 2.09749 1.55538 2.09102 1.56171 1.54458 1.85073 1.85120 1.85251 1.96576 1.96577 1.96614 3.14304 3.16649 -0.02285 -3.08858 3.12842 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0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 2.53447 2.62726 3.53947 2.87032 2.07325 2.51074 2.90262 2.08013 2.09408 2.88826 2.06824 2.09283 2.08000 2.06106 2.05985 2.06218 3.67130 2.07067 2.07114 2.07112 2.09958 2.07973 2.10384 2.06530 2.13927 2.07618 2.22645 1.97802 1.92689 1.87957 1.91484 1.91017 1.84955 2.01224 2.17858 2.09035 1.95742 1.91660 1.91726 1.88655 1.92900 1.85389 1.58766 1.60071 1.57478 2.09319 2.09749 1.55538 2.09102 1.56171 1.54458 1.85073 1.85120 1.85251 1.96576 1.96577 1.96614 3.14304 3.16648 -0.02284 -3.08857 3.12843 0.06270 -0.22667 2.90510 2.07054 -2.11854 -0.02712 -1.06135 1.03276 3.12418 0.49244 2.64843 -1.62302 -2.72222 -0.56623 1.44551 -0.05073 -3.12364 -0.72171 1.37621 -2.87418 -2.88429 -0.78637 1.24642 1.37644 -2.80882 -0.77603 0.51906 -1.59624 2.66492 -2.68748 1.48040 -0.54162 1.04566 3.13939 -1.04873 -1.04779 1.04594 3.14101 -3.13930 -1.04557 1.04949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000031 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.319636e-11 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 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 13 17 17 17 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 18 19 20 1.3412 1.3903 1.873 1.5189 1.0971 1.3286 1.536 1.1008 1.1081 1.5284 1.0945 1.1075 1.1007 1.0907 1.09 1.0913 1.9428 1.0958 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 8 3 3 7 4 4 4 6 6 11 1 1 1 14 14 14 15 15 16 13 13 13 18 18 19 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 17 17 17 17 17 17 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 15 16 17 16 17 17 18 19 20 19 20 20 120.2971 119.1599 120.5406 118.3329 122.571 118.9564 127.5662 113.3321 110.4027 107.6913 109.7126 109.4448 105.9715 115.2929 124.8234 119.7681 112.1517 109.813 109.851 108.0916 110.5235 106.2202 90.9663 91.7149 90.2272 119.9307 120.1774 89.1166 119.8068 89.4796 88.4982 106.039 106.066 106.1412 112.6297 112.6302 112.6517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 180.0829 -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 3 3 13 13 2 13 2 2 2 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 14 14 14 15 15 15 16 16 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 2 2 2 2 3 3 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 17 17 17 17 17 17 17 17 4 5 4 5 6 6 14 15 16 14 15 16 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 20 18 19 20 18 19 -1.3092 -176.9627 179.2455 3.5919 -12.9877 166.45 118.6327 -121.3837 -1.5541 -60.8113 59.1723 179.0019 28.2152 151.7444 -92.9914 -155.9707 -32.4415 82.8227 -2.9062 -178.9712 -41.3517 78.8506 -164.6792 -165.2585 -45.0562 71.4141 78.8633 -160.9344 -44.4642 29.7401 -91.4578 152.6888 -153.981 84.8211 -31.0323 59.9113 179.8731 -60.0886 -60.0339 59.9279 179.9662 -179.8691 -59.9073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 180 A 172 A 172 284 180 30 30 337.3142909447 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 -0.0101669158 0.000000 1.341184 0.000000 1.390284 2.369179 0.000000 2.457533 1.518906 2.766944 0.000000 2.141662 1.097116 3.383199 2.263694 0.000000 2.439364 2.889651 1.328628 2.542774 3.986202 0.000000 2.843755 2.552334 2.415877 1.535999 3.528610 1.528402 0.000000 3.324309 2.164366 3.773959 1.100760 2.497538 3.476083 2.170613 0.000000 2.974763 2.134957 3.188588 1.108142 2.734917 2.946304 2.172677 1.763782 0.000000 3.442171 3.981671 2.150318 3.518970 5.078661 1.094464 2.279233 4.395819 3.795387 0.000000 3.250845 2.963736 2.927291 2.176916 3.824521 2.147974 1.107477 2.417554 3.071675 2.768734 0.000000 3.852344 3.479802 3.296390 2.172330 4.393081 2.174195 1.100689 2.581660 2.410782 2.515367 1.766075 0.000000 1.873005 2.784763 2.843851 4.205290 2.932973 4.117063 4.687406 4.919714 4.659725 4.975219 4.936613 5.718197 0.000000 2.183256 3.203352 2.845751 4.500860 3.494233 4.043524 4.691129 5.176392 5.136414 4.809778 4.732980 5.762269 1.090666 0.000000 2.195109 3.230630 2.847245 4.517525 3.498335 4.161431 4.951989 5.374525 4.749189 4.906874 5.393199 5.889751 1.090025 1.887875 0.000000 2.171451 2.532271 3.451608 4.049909 2.268423 4.602609 4.844830 4.581466 4.499576 5.577284 5.070675 5.865361 1.091257 1.891288 1.887205 0.000000 3.815475 4.608729 4.688896 6.088637 4.471408 5.989783 6.615462 6.712282 6.511740 6.763086 6.783973 7.656985 1.942766 2.213268 2.219015 2.203192 0.000000 4.261038 5.264467 4.851838 6.670196 5.305869 6.155885 6.993534 7.388529 7.086395 6.786811 7.162570 8.017489 2.480191 2.472622 2.479588 3.084048 1.095752 0.000000 4.250639 4.893938 5.211957 6.378720 4.615184 6.517166 7.086917 6.992809 6.648823 7.324886 7.375464 8.081736 2.480743 3.092763 2.479375 2.462583 1.095999 1.823751 0.000000 4.242840 4.873611 5.209473 6.363781 4.609117 6.442675 6.910039 6.842922 6.917840 7.260242 6.920432 7.988936 2.481817 2.475553 3.098079 2.465317 1.095988 1.823747 1.824182 0.000000 C8H12 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 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2051,-.0127,-.1108;-.43,1.167,-.0491;-.5186,-1.1932,-.2358;-1.9455,1.1759,-.1497;.1047,2.1237,.0007;-1.8261,-1.3629,-.0722;-2.5969,-.1171,.3635;-2.3608,2.0405,.3903;-2.2114,1.3253,-1.215;-2.3488,-2.3199,-.1666;-2.6338,-.1051,1.4703;-3.6417,-.1704,.0215;2.0751,-.0488,-.0106;2.0332,-.648,.8998;2.1503,-.5389,-.9813;2.0972,1.0405,.0502;4.0136,-.0443,.1176;4.3221,-1.095,.0783;4.3731,.5332,-.7418;4.2546,.4304,1.0756; 4.9447292 0.9476172 0.8218077 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 -311.485920195909 -311.485920196 1 0.8491 3.077279106912e+02 -1.393974271432e+03 4.374563165156e+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. 0.8491 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. 6010 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=457429388. 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= 1.35D-14 1.59D-09 XBig12= 1.62D+02 5.83D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.35D-14 1.59D-09 XBig12= 1.19D+01 7.08D-01. 60 vectors produced by pass 2 Test12= 1.35D-14 1.59D-09 XBig12= 3.84D-01 1.17D-01. 60 vectors produced by pass 3 Test12= 1.35D-14 1.59D-09 XBig12= 6.41D-03 1.40D-02. 60 vectors produced by pass 4 Test12= 1.35D-14 1.59D-09 XBig12= 8.00D-05 1.03D-03. 60 vectors produced by pass 5 Test12= 1.35D-14 1.59D-09 XBig12= 7.91D-07 1.00D-04. 60 vectors produced by pass 6 Test12= 1.35D-14 1.59D-09 XBig12= 7.36D-09 8.82D-06. 28 vectors produced by pass 7 Test12= 1.35D-14 1.59D-09 XBig12= 5.28D-11 7.34D-07. 7 vectors produced by pass 8 Test12= 1.35D-14 1.59D-09 XBig12= 3.19D-13 4.53D-08. 3 vectors produced by pass 9 Test12= 1.35D-14 1.59D-09 XBig12= 2.16D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 458 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.252 10.554 92.414 1.880 0.865 59.918 146.558 9.434 105.941 0.808 1.907 69.991 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 C C H H H H H C H H H C H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 1 1 1 13 1 1 1 -0.34729 0.07867 0.45454 -0.03018 -0.00400 -0.02308 0.05337 0.00077 0.00357 0.01063 -0.00412 -0.00016 -0.05904 -0.02062 -0.01992 -0.01876 -0.34560 0.00583 0.00570 0.00576 -195.21043 44.21998 255.49493 -16.96648 -8.93893 -12.97345 30.00098 1.72806 7.98685 23.75895 -9.21543 -0.34765 -33.18478 -46.08709 -44.52121 -41.91634 -194.26165 13.03715 12.74516 12.87663 -69.65594 15.77879 91.16694 -6.05406 -3.18963 -4.62925 10.70509 0.61661 2.84991 8.47778 -3.28829 -0.12405 -11.84115 -16.44502 -15.88627 -14.95679 -69.31739 4.65198 4.54779 4.59470 -65.11519 14.75020 85.22393 -5.65941 -2.98171 -4.32748 10.00725 0.57642 2.66413 7.92513 -3.07394 -0.11596 -11.06925 -15.37300 -14.85068 -13.98179 -64.79871 4.34872 4.25133 4.29518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.401478 -0.085563 -0.091657 -0.025579 -0.004937 0.145453 -0.007972 0.000117 -0.000275 0.019093 -0.002047 0.005860 0.165652 -0.004415 -0.001873 -0.008143 -0.599617 0.000944 -0.002067 0.002320 0.342676 -0.063076 0.278261 0.013087 0.004559 0.044793 0.040898 0.000908 0.002432 -0.011050 -0.003016 -0.002643 -0.079535 0.001824 0.001838 0.008203 0.301948 -0.038193 0.015311 0.022712 0.058802 0.148639 -0.186604 0.012493 0.000378 -0.190246 -0.032927 -0.001025 -0.002158 -0.008043 0.005063 -0.003217 -0.086117 0.002591 0.000036 -0.000060 0.297669 0.037249 -0.013243 -0.025032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.026073 -0.006661 -0.584237 -0.003136 0.015259 0.001816 -0.048883 -0.000690 -0.001329 0.001308 -0.002798 -0.000809 0.010010 0.002541 0.003911 0.004977 -0.000742 0.021142 -0.012670 -0.006552 -0.008875 0.010372 -0.144402 -0.003020 0.001397 -0.058646 -0.019659 -0.000190 0.000057 -0.004463 -0.002399 0.002706 0.018802 0.006927 -0.006933 -0.000239 -0.058501 -0.001118 0.017609 -0.016170 0.014772 -0.041861 0.204536 0.001783 0.000279 0.057406 0.027243 -0.000961 -0.001148 -0.001118 0.001930 0.001697 0.001738 0.000585 0.000285 0.000972 -0.000027 -0.002868 0.034066 -0.030913 0.9992 -0.0354 0.0204 -0.0221 -0.0498 0.9985 0.0343 0.9981 0.0506 -0.4026 0.0583 0.3443 -54.023 7.818 46.205 -19.277 2.79 16.487 -18.02 2.608 15.412 1 C 13 0.9616 0.2744 0.0064 -0.2704 0.9431 0.1936 0.0471 -0.1879 0.9811 -0.0874 -0.0698 0.1572 -11.728 -9.361 21.089 -4.185 -3.34 7.525 -3.912 -3.123 7.034 2 C 13 0.8048 0.5933 -0.0154 0.162 -0.1947 0.9674 -0.571 0.7811 0.2528 -0.5196 -0.2519 0.7715 -69.723 -33.809 103.531 -24.879 -12.064 36.943 -23.257 -11.277 34.534 3 C 13 0.9943 0.0763 0.0744 -0.0066 -0.6525 0.7578 -0.1063 0.754 0.6483 -0.026 0.011 0.0151 -3.495 1.474 2.021 -1.247 0.526 0.721 -1.166 0.492 0.674 4 C 13 0.8051 -0.5903 -0.0578 0.0062 -0.089 0.996 0.5931 0.8023 0.068 -0.0162 4.0E-4 0.0159 -8.657 0.193 8.464 -3.089 0.069 3.02 -2.888 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