Gaussian 16 GINC-N6012 ZW519 C-TS-cyclohexyne-fo_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 38 38 220 (5D, 7F) def2SVP 72 72 72 72 72 72 72 72 C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3715,.2803,.0077;1.2954,1.4531,.0614;.6785,-.9487,-.0789;2.7048,.9534,-.3202;.9767,2.2657,-.615;1.2941,1.8852,1.0796;2.055,-1.5174,-.1196;3.044,-.4049,.3072;2.7603,.8611,-1.4188;3.4588,1.7021,-.0288;2.1724,-2.4011,.5286;2.2817,-1.8634,-1.1434;3.0137,-.309,1.4066;4.0748,-.6942,.044;-1.379,.6563,.0804;-3.3877,.7244,.055;-1.9383,-.7677,.277;-1.3193,1.3852,.8949;-1.4108,1.0866,-.9255;-3.3516,-.7121,-.3043;-3.6044,1.4995,-.683;-3.6966,.9726,1.0747;-1.9699,-.9797,1.3574;-1.1344,-1.4569,-.167;-4.0844,-1.3643,.1892;-3.3686,-.8893,-1.3885; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9544746.1.houk_pod_xgold.q/Gau-1549.inp" -scrdir="/work/9544746.1.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 C-TS-cyclohexyne-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 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 1 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 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 16 16 16 17 17 17 20 20 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 17 18 19 20 21 22 20 23 24 25 26 1.4941 1.2697 1.7919 1.5433 1.1043 1.1061 1.4899 1.5342 1.1039 1.1018 1.5485 1.1022 1.1042 1.104 1.1025 1.5425 1.0947 1.0945 1.4812 1.092 1.0939 1.5292 1.1014 1.1482 1.0981 1.0988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 17 17 18 20 20 21 15 15 15 20 20 23 16 16 16 17 17 25 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 17 18 19 18 19 19 21 22 22 20 23 24 23 24 24 17 25 26 25 26 26 127.7864 115.9739 116.2393 107.5634 112.1592 109.8158 110.5129 110.8051 106.02 126.4918 112.7949 108.603 109.853 108.7749 110.0074 106.6004 107.9594 112.8529 109.5477 110.2382 110.4619 105.7874 112.467 108.9217 109.9574 108.6244 110.0506 106.6326 99.5331 96.7001 94.2198 122.6613 118.0057 115.0622 121.9602 116.9418 114.379 104.6612 108.2432 104.5372 110.6872 121.4637 106.4932 88.0258 116.7902 113.2903 115.1133 112.5467 109.7174 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 18 18 18 19 19 19 21 21 21 22 22 22 15 15 15 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 4 5 6 4 5 6 7 7 17 18 19 17 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 23 24 20 23 24 20 23 24 17 25 26 17 25 26 16 25 26 16 25 26 16 25 26 12.3682 134.0882 -108.2995 -167.8763 -46.1563 71.456 1.3676 -178.3873 -169.5359 -44.7354 71.1354 10.2487 135.0492 -109.08 -41.2795 79.3723 -164.3945 -164.0195 -43.3677 72.8655 78.7629 -160.5853 -44.3521 13.676 135.7641 -106.659 59.64 -60.8307 -177.3434 -60.9135 178.6158 62.1031 -177.331 62.1983 -54.3144 -42.4314 78.2104 -165.3957 -166.1163 -45.4745 70.9193 77.3281 -162.0301 -45.6362 -153.4095 88.5097 -24.7119 102.2205 -15.8602 -129.0818 -53.3993 -171.4801 75.2984 124.8312 -117.89 11.0739 -85.531 31.7478 160.7117 -28.8464 -147.6572 85.6134 87.5566 -31.2542 -157.9836 -146.5096 94.6796 -32.0498 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 230 A 220 A 362 230 519.7802582577 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 7 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.57343 0.00102 0.00217 0.00316 0.00398 0.00658 0.00869 0.01007 0.02005 0.02494 0.02730 0.03109 0.03835 0.03845 0.03871 0.04221 0.04318 0.04476 0.04532 0.04684 0.04994 0.05435 0.05567 0.05702 0.06023 0.06099 0.06325 0.06404 0.07069 0.07168 0.07334 0.08370 0.08627 0.08927 0.10233 0.10460 0.10660 0.10997 0.11356 0.11893 0.13386 0.17312 0.17792 0.18455 0.20268 0.22841 0.23546 0.24855 0.25974 0.26788 0.28351 0.31127 0.31835 0.32151 0.32875 0.33319 0.33446 0.33562 0.33685 0.33792 0.33868 0.33889 0.34074 0.34337 0.34469 0.34483 0.35487 0.35599 0.35769 0.36082 0.40047 0.73960 6.661338148e-16 0.00000000e+00 Linear search 1 0.00000095 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.82842 2.39555 3.61398 2.91656 2.08575 2.08929 2.80679 2.90004 2.08573 2.08182 2.92975 2.08213 2.08575 2.08553 2.08259 2.90234 2.06370 2.06563 2.84628 2.06965 2.07096 2.89676 2.07928 2.08276 2.08000 2.07931 2.19609 1.98362 2.10296 1.88015 1.95519 1.91471 1.92925 1.93322 1.85201 2.25284 1.97147 1.89551 1.91632 1.89941 1.91722 1.86039 1.86178 1.97284 1.91961 1.92547 1.93095 1.85426 1.96519 1.90231 1.92034 1.89456 1.91623 1.86210 1.77094 1.53159 1.56031 2.13365 2.07711 2.05867 2.09854 2.03384 1.97312 1.73754 1.90040 1.95002 1.96125 2.03918 1.87096 1.63940 2.02137 1.94836 2.01823 1.94514 1.88415 0.25073 2.37610 -1.85506 -2.92572 -0.80034 1.25168 -0.01701 -3.12156 -3.06353 -0.92595 1.13362 0.04527 2.18286 -2.04076 -0.73761 1.37118 -2.88405 -2.87901 -0.77022 1.25774 1.35651 -2.81789 -0.78993 0.25620 2.37534 -1.83863 1.04462 -1.05869 -3.09487 -1.06195 3.11793 1.08175 -3.09263 1.08725 -0.94892 -0.73521 1.37255 -2.88121 -2.88417 -0.77642 1.25301 1.35230 -2.82313 -0.79370 -2.88283 1.34537 -0.71780 1.74877 -0.30622 -2.36939 -1.21161 3.01660 0.95343 2.21195 -1.95944 0.20601 -1.57720 0.53459 2.70005 -0.34267 -2.45698 1.66600 1.66620 -0.44810 -2.60831 -2.44386 1.72503 -0.43518 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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1.94514 1.88415 0.25073 2.37610 -1.85506 -2.92572 -0.80034 1.25168 -0.01701 -3.12156 -3.06354 -0.92595 1.13362 0.04527 2.18286 -2.04076 -0.73761 1.37118 -2.88405 -2.87901 -0.77022 1.25774 1.35651 -2.81789 -0.78993 0.25620 2.37534 -1.83863 1.04462 -1.05869 -3.09487 -1.06195 3.11793 1.08175 -3.09263 1.08725 -0.94892 -0.73521 1.37255 -2.88121 -2.88417 -0.77642 1.25301 1.35230 -2.82313 -0.79370 -2.88283 1.34537 -0.71780 1.74877 -0.30622 -2.36939 -1.21161 3.01660 0.95343 2.21195 -1.95944 0.20601 -1.57720 0.53459 2.70005 -0.34267 -2.45698 1.66600 1.66620 -0.44810 -2.60831 -2.44386 1.72503 -0.43518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000003 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.098804e-14 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 16 16 16 17 17 17 20 20 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 17 18 19 20 21 22 20 23 24 25 26 1.4967 1.2677 1.9124 1.5434 1.1037 1.1056 1.4853 1.5346 1.1037 1.1017 1.5504 1.1018 1.1037 1.1036 1.1021 1.5358 1.0921 1.0931 1.5062 1.0952 1.0959 1.5329 1.1003 1.1021 1.1007 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 17 17 18 20 20 21 15 15 15 20 20 23 16 16 16 17 17 25 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 17 18 19 18 19 19 21 22 22 20 23 24 23 24 24 17 25 26 25 26 26 125.8264 113.6528 120.4907 107.7245 112.024 109.7051 110.5378 110.7654 106.1124 129.0783 112.9569 108.605 109.7969 108.828 109.8485 106.5922 106.6722 113.0356 109.9858 110.3211 110.6354 106.2411 112.5972 108.9944 110.0273 108.5502 109.7918 106.6907 101.4674 87.7539 89.3992 122.2489 119.0097 117.9529 120.2373 116.5304 113.0513 99.5535 108.8847 111.7278 112.3712 116.8363 107.1981 93.9304 115.8158 111.633 115.6362 111.448 107.9536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 18 18 18 19 19 19 21 21 21 22 22 22 15 15 15 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 4 5 6 4 5 6 7 7 17 18 19 17 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 23 24 20 23 24 20 23 24 17 25 26 17 25 26 16 25 26 16 25 26 16 25 14.3655 136.1406 -106.2872 -167.6311 -45.856 71.7162 -0.9744 -178.852 -175.5276 -53.0528 64.9518 2.5938 125.0686 -116.9268 -42.2618 78.5626 -165.2438 -164.9549 -44.1306 72.063 77.7225 -161.4532 -45.2596 14.6791 136.097 -105.346 59.8522 -60.6584 -177.3228 -60.8452 178.6442 61.9799 -177.1944 62.295 -54.3694 -42.1242 78.6413 -165.0811 -165.251 -44.4855 71.7921 77.4813 -161.7532 -45.4756 -165.174 77.0842 -41.1268 100.197 -17.5448 -135.7558 -69.4199 172.8383 54.6273 126.7352 -112.2678 11.8034 -90.3669 30.63 154.7012 -19.6338 -140.7743 95.4546 95.4662 -25.6743 -149.4454 -140.0226 98.8369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0171662082 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 0 120.107 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2.981150 4.310493 3.016209 5.363560 4.811424 4.441325 4.342341 5.220449 5.767745 6.270783 4.500313 4.979441 5.151654 6.251659 2.159498 2.794144 1.100306 2.495479 3.136724 2.200992 3.828167 2.957474 0.000000 2.659229 4.115310 2.470739 4.942709 4.465427 4.670232 3.783773 4.901439 5.008726 5.984029 4.168792 4.049063 5.209324 5.829275 2.197012 3.169008 1.102148 3.104798 2.636173 2.256088 3.893904 3.854137 1.772721 0.000000 4.869021 6.092557 5.113583 7.317416 6.218823 6.293605 6.520863 7.447104 7.524519 8.221343 6.783356 6.936756 7.502308 8.475050 3.276117 2.219017 2.240826 3.801699 3.819783 1.100691 3.004032 2.529222 2.468749 2.921504 0.000000 4.410889 5.567713 4.728401 6.707305 5.479937 6.037954 6.126450 7.052282 6.671381 7.645398 6.618549 6.312871 7.354243 8.018767 2.904190 2.168242 2.189521 3.791482 2.933139 1.100325 2.472844 3.096354 3.069246 2.471423 1.780136 0.000000 C10H16 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 0 120.107 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 26 MxSgA2= 26. 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= 230 230 230 230 230 MxSgAt= 26 MxSgA2= 26. 1 0.5597 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7819 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1200109565. 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= 24310 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.97D+02 8.49D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.62D+01 6.00D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 5.95D-01 1.21D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 9.77D-03 1.07D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 8.95D-05 9.70D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 7.89D-07 7.34D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 7.28D-09 6.19D-06. 35 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 5.41D-11 5.18D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 3.56D-13 4.31D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.58D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.64D-15 Solved reduced A of dimension 587 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.804 -20.283 111.449 -1.401 1.226 82.398 172.616 -26.581 134.716 -2.454 2.747 99.433 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 C C C C H H C C H H H H H H C C C H H C H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 -0.12926 0.04400 0.38755 -0.00963 -0.00210 -0.00184 0.01809 0.02654 0.00020 0.00053 0.00365 0.00103 -0.00053 0.00212 -0.03365 -0.24420 -0.08730 -0.01171 -0.00882 0.02166 0.00697 0.00729 0.00001 -0.00843 -0.00406 -0.00032 -72.65368 24.72967 217.84264 -5.41320 -4.70107 -4.10462 10.16687 14.91868 0.44760 1.19218 8.16167 2.30860 -1.17589 4.73849 -18.91263 -137.26574 -49.07213 -26.17776 -19.71464 12.17406 15.57566 16.29248 0.02659 -18.83386 -9.06411 -0.72040 -25.92464 8.82416 77.73167 -1.93157 -1.67746 -1.46463 3.62779 5.32336 0.15971 0.42540 2.91229 0.82377 -0.41959 1.69081 -6.74850 -48.97983 -17.51015 -9.34088 -7.03467 4.34401 5.55778 5.81356 0.00949 -6.72039 -3.23430 -0.25706 -24.23466 8.24893 72.66448 -1.80565 -1.56811 -1.36916 3.39130 4.97634 0.14930 0.39767 2.72244 0.77007 -0.39223 1.58059 -6.30857 -45.78692 -16.36870 -8.73196 -6.57610 4.06083 5.19548 5.43459 0.00887 -6.28230 -3.02346 -0.24030 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 -0.138220 0.002894 0.210608 -0.006139 -0.003361 -0.004540 0.063803 0.012418 -0.000771 -0.000681 0.004075 0.005705 0.000096 0.004973 0.129053 -0.667462 0.026367 -0.010251 -0.010962 0.004100 0.002237 -0.000903 0.003333 0.052966 0.006045 0.005844 0.159757 0.023029 -0.000792 0.005332 0.003127 0.001896 -0.032710 0.007849 0.001863 0.001498 0.001595 -0.005476 -0.002838 -0.001816 -0.056863 0.337686 -0.002309 0.006931 0.004514 -0.005167 -0.001600 0.039372 -0.006860 -0.027881 -0.009421 -0.005453 -0.021537 -0.025923 -0.209816 0.000807 0.000233 0.002644 -0.031092 -0.020267 -0.001092 -0.000817 -0.005671 -0.000229 0.002741 -0.003156 -0.072190 0.329776 -0.024058 0.003321 0.006448 0.001068 -0.000636 -0.038469 0.003527 -0.025085 0.003376 -0.000391 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 0.070343 0.034667 0.461667 0.006953 -0.001880 -0.000129 -0.006723 0.034833 0.002450 0.001198 -0.009475 -0.004030 0.003307 0.000158 -0.055101 -0.078531 -0.044765 -0.006315 -0.006114 -0.017340 0.006913 0.000958 0.001820 -0.003248 -0.003339 -0.001508 0.004808 0.002768 0.005028 0.002697 0.002173 -0.001002 -0.002663 0.012164 -0.000722 -0.000040 0.005926 -0.008016 0.002943 -0.000983 -0.000036 -0.072980 -0.045940 -0.005342 0.007499 -0.002268 -0.013014 0.018707 -0.008581 -0.006581 -0.000041 0.001226 0.014715 0.003233 -0.006916 -0.000947 -0.002353 0.002034 -0.002139 0.010736 -0.002160 -0.000213 -0.005047 0.004977 0.003041 0.001440 -0.001306 -0.005273 0.063146 0.005190 -0.003610 -0.006099 0.043917 -0.017790 0.006775 0.005015 0.000228 -0.008462 0.9758 -0.2182 -0.0112 -0.006 -0.0781 0.9969 0.2184 0.9728 0.0775 -0.154 -0.0227 0.1767 -20.666 -3.049 23.715 -7.374 -1.088 8.462 -6.894 -1.017 7.91 1 C 13 -0.1047 0.0084 0.9945 0.7934 -0.6023 0.0886 0.5997 0.7983 0.0564 -0.0262 -0.0231 0.0493 -3.514 -3.102 6.616 -1.254 -1.107 2.361 -1.172 -1.035 2.207 2 C 13 -0.6223 0.7809 0.0535 0.0337 -0.0416 0.9986 0.782 0.6232 -5.0E-4 -0.3692 -0.2094 0.5785 -49.538 -28.094 77.632 -17.676 -10.025 27.701 -16.524 -9.371 25.895 3 C 13 0.8772 -0.4092 -0.2512 0.21 -0.1433 0.9671 0.4317 0.9011 0.0398 -0.0102 0.0015 0.0086 -1.363 0.206 1.157 -0.486 0.073 0.413 -0.455 0.069 0.386 4 C 13 0.9222 0.1139 -0.3695 0.2412 0.5774 0.78 -0.3022 0.8085 -0.505 -0.0045 -8.0E-4 0.0053 -2.382 -0.446 2.828 -0.85 -0.159 1.009 -0.794 -0.149 0.943 5 H 1 0.9895 -0.0245 0.1422 0.1082 0.7781 -0.6187 -0.0954 0.6276 0.7727 -0.0047 3.0E-4 0.0044 -2.497 0.139 2.358 -0.891 0.05 0.841 -0.833 0.046 0.787 6 H 1 0.0717 0.8335 0.5479 -0.0156 -0.5483 0.8361 0.9973 -0.0685 -0.0263 -0.0347 -0.0296 0.0643 -4.656 -3.977 8.633 -1.661 -1.419 3.081 -1.553 -1.327 2.88 7 C 13 0.6852 -0.5843 -0.4349 0.1555 -0.466 0.871 0.7116 0.6644 0.2284 -0.025 -0.0238 0.0488 -3.356 -3.199 6.555 -1.197 -1.142 2.339 -1.119 -1.067 2.186 8 C 13 -0.5643 0.59 0.5775 0.6934 -0.041 0.7194 0.4482 0.8063 -0.386 -0.0026 -0.0017 0.0043 -1.384 -0.888 2.272 -0.494 -0.317 0.811 -0.462 -0.296 0.758 9 H 1 0.9039 -0.4087 -0.1265 0.1455 0.0156 0.9892 0.4023 0.9125 -0.0736 -0.0012 -8.0E-4 0.002 -0.65 -0.441 1.091 -0.232 -0.157 0.389 -0.217 -0.147 0.364 10 H 1 -0.2998 0.1852 0.9358 0.6419 0.7649 0.0543 0.7057 -0.617 0.3482 -0.0086 -0.0067 0.0153 -4.571 -3.583 8.154 -1.631 -1.278 2.91 -1.525 -1.195 2.72 11 H 1 -0.0954 0.8109 -0.5773 0.6402 0.4941 0.5883 0.7623 -0.3134 -0.5663 -0.0085 -0.0048 0.0133 -4.559 -2.546 7.105 -1.627 -0.908 2.535 -1.521 -0.849 2.37 12 H 1 -0.4576 0.8735 -0.1661 0.7074 0.2445 -0.6631 0.5387 0.4209 0.7298 -0.0051 -0.0015 0.0067 -2.747 -0.811 3.557 -0.98 -0.289 1.269 -0.916 -0.27 1.187 13 H 1 0.1 -0.5247 0.8454 0.064 0.8513 0.5208 0.9929 -0.0021 -0.1187 -0.0042 -9.0E-4 0.0051 -2.223 -0.493 2.716 -0.793 -0.176 0.969 -0.741 -0.164 0.906 14 H 1 0.1775 0.6516 0.7375 0.1959 0.711 -0.6754 0.9644 -0.2644 0.0014 -0.0734 -0.0708 0.1442 -9.843 -9.501 19.345 -3.512 -3.39 6.903 -3.283 -3.169 6.453 15 C 13 0.9944 0.0772 0.0724 -0.0686 -0.0504 0.9964 -0.0806 0.9957 0.0448 -0.6789 0.3351 0.3438 -91.098 44.963 46.135 -32.506 16.044 16.462 -30.387 14.998 15.389 16 C 13 0.0864 -0.6086 0.7888 0.7657 0.5471 0.3383 0.6374 -0.5748 -0.5132 -0.0778 -0.0259 0.1037 -10.441 -3.478 13.918 -3.725 -1.241 4.966 -3.483 -1.16 4.643 17 C 13 0.9436 0.237 0.2314 -0.0431 -0.605 0.7951 -0.3284 0.7602 0.5606 -0.0131 -3.0E-4 0.0135 -7.015 -0.181 7.196 -2.503 -0.065 2.568 -2.34 -0.06 2.4 18 H 1 0.9278 0.2396 -0.286 -0.0113 0.7843 0.6203 0.3729 -0.5723 0.7304 -0.0149 0.0017 0.0131 -7.925 0.932 6.993 -2.828 0.333 2.495 -2.643 0.311 2.332 19 H 1 0.5732 0.7699 0.2806 -0.2686 -0.147 0.952 0.7741 -0.621 0.1225 -0.0203 0.0026 0.0177 -2.724 0.355 2.369 -0.972 0.127 0.845 -0.909 0.119 0.79 20 C 13 0.2661 -0.6763 0.6869 0.9574 0.2685 -0.1065 -0.1124 0.6859 0.7189 -0.0489 0.0056 0.0433 -26.103 3.001 23.102 -9.314 1.071 8.243 -8.707 1.001 7.706 21 H 1 -0.3567 0.1873 0.9152 0.9312 0.15 0.3322 -0.0751 0.9708 -0.2279 -0.0494 0.0059 0.0435 -26.358 3.162 23.196 -9.405 1.128 8.277 -8.792 1.055 7.737 22 H 1 -0.3747 0.7635 -0.526 0.6707 0.6149 0.4148 -0.6401 0.1974 0.7425 -0.0124 -3.0E-4 0.0127 -6.627 -0.162 6.79 -2.365 -0.058 2.423 -2.211 -0.054 2.265 23 H 1 -0.0175 0.7889 -0.6142 0.0955 0.6128 0.7844 0.9953 -0.0449 -0.086 -0.0317 -0.022 0.0537 -16.921 -11.721 28.642 -6.038 -4.182 10.22 -5.644 -3.91 9.554 24 H 1 0.2023 0.9792 -0.0159 0.0284 0.0104 0.9995 0.9789 -0.2027 -0.0257 -0.0101 0.0034 0.0067 -5.396 1.802 3.594 -1.926 0.643 1.283 -1.8 0.601 1.199 25 H 1 -2.28885556e-01 3.78338503e-01 5.50833388e-02 1.94804359e+02 -2.02829091e+01 1.11448935e+02 -1.40139884e+00 1.22595089e+00 8.23984935e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 6 6 6 6 1 1 6 6 1 1 1 1 1 1 6 6 6 1 1 6 1 1 1 1 1 1 -0.034590654 0.028276304 0.003818240 0.006680482 -0.004503139 -0.000595163 0.019773933 -0.017467969 -0.000591286 0.000551028 0.002288045 0.000091241 -0.000725576 -0.000995867 0.000049168 -0.000254100 -0.000538761 -0.000173868 0.000238466 -0.001877851 -0.001525718 -0.000765772 0.000359705 0.000450452 0.000057636 0.000030952 0.000024966 0.000484468 -0.000382409 -0.000265122 -0.000265650 0.000268948 0.000336289 0.000482570 -0.000015572 -0.000019432 -0.000059796 -0.000091273 -0.000077135 -0.000506574 -0.000252908 -0.000017782 0.043535009 -0.012027498 -0.001205160 -0.030821097 0.010137027 -0.001285245 0.010388450 -0.006330559 -0.003003958 -0.003835824 0.000549400 -0.000154392 -0.003019768 0.000600431 0.000387737 0.005948068 0.000824018 0.001271469 -0.001521639 0.000130014 -0.000161082 -0.000092144 0.000264264 0.000323184 0.000068103 -0.000259638 -0.000110565 -0.011683726 0.001003008 0.002577867 -0.000135033 -0.000037159 -0.000035604 0.000069141 0.000048485 -0.000109100 0.043535009 0.008951371 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.4319 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7826 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1200109572. 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= 24310 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 2.05D+02 8.15D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.73D+01 5.39D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 7.20D-01 1.58D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 1.23D-02 1.44D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 1.13D-04 1.13D-03. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 9.50D-07 8.21D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 8.04D-09 7.67D-06. 35 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 6.16D-11 4.98D-07. 5 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 3.98D-13 5.78D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.65D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 588 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5010 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7826 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1200109572. 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= 24310 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 2.00D+02 7.67D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.53D+01 5.32D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 6.38D-01 1.48D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 1.07D-02 1.23D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 9.82D-05 9.24D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 8.50D-07 9.56D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 7.08D-09 8.34D-06. 34 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 5.26D-11 5.52D-07. 6 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 3.38D-13 5.31D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.26D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.92D-15 Solved reduced A of dimension 588 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5177 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7826 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1200109572. 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= 24310 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.98D+02 7.63D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.48D+01 5.26D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 6.21D-01 1.45D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 1.03D-02 1.18D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 9.55D-05 9.38D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 8.41D-07 1.01D-04. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 6.90D-09 8.87D-06. 34 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 5.08D-11 6.35D-07. 6 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 3.36D-13 5.08D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.32D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 588 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5175 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7826 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1200109572. 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= 24310 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.98D+02 7.63D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.48D+01 5.24D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 6.20D-01 1.45D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 1.03D-02 1.17D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 9.54D-05 9.29D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 8.47D-07 1.03D-04. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 6.90D-09 9.07D-06. 34 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 5.06D-11 6.71D-07. 6 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 3.35D-13 4.99D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.32D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 588 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5172 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7819 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1200109565. 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= 24310 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.98D+02 7.63D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.48D+01 5.24D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 6.20D-01 1.45D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 1.02D-02 1.17D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 9.54D-05 9.25D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 8.48D-07 1.03D-04. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 6.90D-09 9.10D-06. 33 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 5.06D-11 6.77D-07. 6 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 3.36D-13 4.93D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.33D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 587 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -389.967191970169 -390.011090235439 -0.043898265270 -390.064741645252 -0.053651409813 -390.069890879412 -0.005149234161 -390.071177049983 -0.001286170571 -390.071781050676 -0.000604000693 -390.072154608965 -0.000373558289 -390.072312394510 -0.000157785545 -390.072369701510 -0.000057307000 -390.072391014953 -0.000021313443 -390.072397223507 -0.000006208554 -390.072399985334 -0.000002761826 -390.072400770663 -0.000000785330 -390.072400936108 -0.000000165445 -390.072400958129 -0.000000022021 -390.072400960472 -0.000000002343 -390.072400960704 -0.000000000232 -390.072400960747 -0.000000000043 -390.072400960745 0.000000000002 -390.072400961 19 0.5172 3.852861753184e+02 -1.926524417794e+03 6.383184552693e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221113634 LenY= 3221060293 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. 0.5172 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7819 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1200109565. 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= 24310 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.98D+02 7.63D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.48D+01 5.23D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 6.20D-01 1.45D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 1.02D-02 1.17D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 9.54D-05 9.25D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 8.48D-07 1.03D-04. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 6.90D-09 9.10D-06. 33 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 5.06D-11 6.77D-07. 6 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 3.36D-13 4.93D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.33D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 8.78D-15 Solved reduced A of dimension 587 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.982 -22.081 111.343 -2.003 1.209 82.439 173.069 -30.076 133.842 -2.776 2.370 99.081 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 C C C C H H C C H H H H H H C C C H H C H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 -0.20480 0.05121 0.33491 -0.01301 -0.00239 -0.00215 0.00875 0.02744 0.00027 0.00040 0.00357 0.00147 -0.00054 0.00216 -0.01832 -0.22955 -0.07597 -0.01703 -0.01296 0.02449 0.00535 0.00586 0.00066 -0.00033 -0.00326 -0.00055 -115.11553 28.78457 188.24979 -7.31498 -5.33407 -4.80289 4.91995 15.42523 0.59983 0.89376 7.97007 3.27541 -1.21515 4.83506 -10.29546 -129.02639 -42.70276 -38.06176 -28.97179 13.76501 11.95004 13.08611 1.48500 -0.74709 -7.29685 -1.23224 -41.07608 10.27105 67.17221 -2.61017 -1.90333 -1.71379 1.75556 5.50411 0.21403 0.31892 2.84392 1.16875 -0.43360 1.72527 -3.67368 -46.03982 -15.23741 -13.58138 -10.33786 4.91170 4.26407 4.66945 0.52989 -0.26658 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -390.072401 0.51715 0. 0.06544 6.735E-9 2.901E-7 0.2321871 0.2427819 -389.829619 -389.8286749 -389.8767372 C01 [X(C10H16)] -0.0206695 0.3989098 0.0287481 -0.2931676 0.6418463 -0.0087584 -0.1546377 -0.2774595 0.0138714 -0.0152321 -0.0005839 -0.1334471 0.1582493 -0.0913452 0.0016309 0.1163539 0.3401204 -0.0094493 0.0224127 -0.0037151 0.1889777 0.4325774 -0.6196177 -0.0118815 0.5312972 -0.2730711 -0.0043941 0.0518892 0.0116188 -0.1960286 0.1106323 0.0075818 0.00694 -0.0741989 -0.0236057 0.0236597 -0.055044 0.0044027 0.110947 -0.0335041 0.0811728 -0.045977 -0.0284127 -0.0615891 0.0599736 -0.0182811 0.1182917 -0.0115871 -0.0250794 -0.0244865 0.0231071 -0.0563168 -0.0182968 -0.0512087 0.0071412 -0.1074891 -0.097577 0.1718984 -0.0251091 0.0094816 -0.6200959 0.3323686 -0.0021944 -0.0954146 0.0028412 0.1859645 -0.0625721 0.0715574 -0.0156803 0.2647674 0.0179786 0.0098289 0.0961083 -0.0130757 0.1099368 0.019544 0.0223491 -0.0057282 0.0470244 0.0267906 -0.0335628 0.0497387 0.0100456 -0.1481436 -0.1059591 -0.1099686 -0.0095183 -0.108157 -0.0749816 -0.0125534 -0.025684 -0.0283227 0.0544192 -0.0022733 0.0358142 -0.0127284 0.0651438 -0.0936861 0.0681519 -0.0531641 0.1162905 0.0045414 -0.0512696 0.0609482 0.0266959 0.0160756 0.017863 -0.0423037 0.0685305 -0.1046494 -0.0862839 0.0505766 -0.0079063 0.0272273 -0.031798 -0.0010905 -0.0259625 -0.0495004 -0.0066931 -0.1482401 -0.2546132 0.0658068 0.0136574 -0.042607 0.0354655 -0.002681 0.0177761 -0.0006882 0.054335 -0.1030439 -0.4797512 0.0078932 0.0772778 0.0239326 -0.00959 -0.0006413 -0.0033035 0.0607171 -0.1673459 0.2081439 0.0147693 0.4194674 -0.0606308 -0.0317836 -0.0024154 -0.0142939 0.1300781 0.1664977 -0.0602122 0.0028374 -0.1620553 0.101524 0.031779 -0.0928578 -0.032013 0.0763601 0.1115243 0.0092712 -0.01553 -0.0610528 -0.0221045 -0.0164314 -0.0575556 -0.0207663 0.0105342 0.1131889 0.0033813 0.00685 -0.0601714 -0.0123072 0.0309191 0.0444203 0.0265813 -0.0067786 0.1183995 0.0361049 -0.0450561 0.1225446 0.0348067 -0.0188475 0.0826672 -0.0045513 0.1043399 -0.1697199 0.1011195 -0.0196721 0.0232745 -0.0477982 0.0380331 -0.0192085 0.0755348 -0.0059682 -0.115804 0.0508088 0.0237338 -0.0026256 0.0078211 -0.0258751 0.0394046 -0.0686643 -0.0839597 0.0189529 0.0118613 -0.0261681 -0.0278767 0.021254 0.0357694 -0.0077065 0.0573108 -0.0785836 -0.0127242 0.1026266 0.0299808 -0.03578 -0.0143234 -0.0385745 0.0488283 -0.0360848 0.0081576 -0.0957322 -0.0867502 0.0379226 -0.180672 -0.0096949 0.0331481 0.0574329 0.0668788 0.0203956 0.0207674 -0.0052471 -0.016029 -0.0367687 0.030714 -0.0197221 -0.0936445 -0.044902 -0.1231066 194.344468|-23.3160424|112.0366494|-0.7415004|0.3640375|82.3832002 -0.000000002 -0.000000015 0.000000080 0.000000088 -0.000000089 0.000000454 -0.000000065 -0.000000059 -0.000000143 0.000000101 -0.000000103 0.000000531 0.000000220 0.000000095 0.000000582 -0.000000003 -0.000000312 0.000000553 -0.000000100 -0.000000141 -0.000000089 -0.000000065 -0.000000286 0.000000288 0.000000221 0.000000138 0.000000508 0.000000123 -0.000000208 0.000000795 -0.000000237 -0.000000308 -0.000000258 -0.000000006 0.000000069 -0.000000143 -0.000000186 -0.000000529 0.000000315 -0.000000052 -0.000000299 0.000000361 0.000000045 0.000000080 -0.000000055 0.000000033 0.000000202 -0.000000212 -0.000000078 0.000000107 -0.000000442 -0.000000040 -0.000000123 0.000000093 0.000000172 0.000000299 0.000000053 -0.000000017 0.000000287 -0.000000558 0.000000180 0.000000385 -0.000000074 -0.000000059 -0.000000018 -0.000000175 -0.000000218 -0.000000137 -0.000000527 -0.000000042 0.000000224 -0.000000549 -0.000000117 0.000000205 -0.000000775 0.000000103 0.000000537 -0.000000613 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4229,.164,-.0061;1.2732,1.3955,.0198;.8472,-1.0305,-.017;2.7162,.9777,-.3341;.9093,2.1646,-.6832;1.2334,1.8549,1.0247;2.247,-1.5269,-.0272;3.1482,-.3243,.3539;2.7856,.8429,-1.4273;3.4143,1.7887,-.0721;2.4125,-2.3648,.6689;2.5062,-1.9042,-1.0316;3.1031,-.1846,1.4478;4.1978,-.5514,.1068;-1.4543,.5266,.0384;-3.3816,.8767,.1002;-2.0375,-.8919,.1191;-1.2724,1.1334,.928;-1.3721,1.0112,-.938;-3.4976,-.5872,-.2346;-3.6784,1.6352,-.6321;-3.6138,1.1627,1.1323;-1.925,-1.2651,1.1481;-1.501,-1.5918,-.5419;-4.2529,-1.1506,.3341;-3.6931,-.744,-1.306; Gaussian 16 GINC-N6012 ZW519 C-TS-cyclohexyne-fo_tight_redo ES64L-G16RevC.02 72 C1[X(C10H16)] 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4229,.164,-.0061;1.2732,1.3955,.0198;.8472,-1.0305,-.017;2.7162,.9777,-.3341;.9093,2.1646,-.6832;1.2334,1.8549,1.0247;2.247,-1.5269,-.0272;3.1482,-.3243,.3539;2.7856,.8429,-1.4273;3.4143,1.7887,-.0721;2.4125,-2.3648,.6689;2.5062,-1.9042,-1.0316;3.1031,-.1846,1.4478;4.1978,-.5514,.1068;-1.4543,.5266,.0384;-3.3816,.8767,.1002;-2.0375,-.8919,.1191;-1.2724,1.1334,.928;-1.3721,1.0112,-.938;-3.4976,-.5872,-.2346;-3.6784,1.6352,-.6321;-3.6138,1.1627,1.1323;-1.925,-1.2651,1.1481;-1.501,-1.5918,-.5419;-4.2529,-1.1506,.3341;-3.6931,-.744,-1.306; C-TS-cyclohexyne-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 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 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/9544746.1.houk_pod_xgold.q/Gau-1550.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 16 16 16 17 17 17 20 20 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 17 18 19 20 21 22 20 23 24 25 26 1.4967 1.2677 1.9124 1.5434 1.1037 1.1056 1.4853 1.5346 1.1037 1.1017 1.5504 1.1018 1.1037 1.1036 1.1021 1.5358 1.0921 1.0931 1.5062 1.0952 1.0959 1.5329 1.1003 1.1021 1.1007 1.1003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 17 17 18 20 20 21 15 15 15 20 20 23 16 16 16 17 17 25 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 17 18 19 18 19 19 21 22 22 20 23 24 23 24 24 17 25 26 25 26 26 125.8264 113.6528 120.4907 107.7245 112.024 109.7051 110.5378 110.7654 106.1124 129.0783 112.9569 108.605 109.7969 108.828 109.8485 106.5922 106.6722 113.0356 109.9858 110.3211 110.6354 106.2411 112.5972 108.9944 110.0273 108.5502 109.7918 106.6907 101.4674 87.7539 89.3992 122.2489 119.0097 117.9529 120.2373 116.5304 113.0513 99.5535 108.8847 111.7278 112.3712 116.8363 107.1981 93.9304 115.8158 111.633 115.6362 111.448 107.9536 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 18 18 18 19 19 19 21 21 21 22 22 22 15 15 15 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 4 5 6 4 5 6 7 7 17 18 19 17 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 23 24 20 23 24 20 23 24 17 25 26 17 25 26 16 25 26 16 25 26 16 25 26 14.3655 136.1406 -106.2872 -167.6311 -45.856 71.7162 -0.9744 -178.852 -175.5276 -53.0528 64.9518 2.5938 125.0686 -116.9268 -42.2618 78.5626 -165.2438 -164.9549 -44.1306 72.063 77.7225 -161.4532 -45.2596 14.6791 136.097 -105.346 59.8522 -60.6584 -177.3228 -60.8452 178.6442 61.9799 -177.1944 62.295 -54.3694 -42.1242 78.6413 -165.0811 -165.251 -44.4855 71.7921 77.4813 -161.7532 -45.4756 -165.174 77.0842 -41.1268 100.197 -17.5448 -135.7558 -69.4199 172.8383 54.6273 126.7352 -112.2678 11.8034 -90.3669 30.63 154.7012 -19.6338 -140.7743 95.4546 95.4662 -25.6743 -149.4454 -140.0226 98.8369 -24.9342 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.57343 0.00102 0.00217 0.00316 0.00398 0.00658 0.00869 0.01007 0.02005 0.02494 0.02730 0.03109 0.03835 0.03845 0.03871 0.04221 0.04318 0.04476 0.04532 0.04684 0.04994 0.05435 0.05567 0.05702 0.06023 0.06099 0.06325 0.06404 0.07069 0.07168 0.07334 0.08370 0.08627 0.08927 0.10233 0.10460 0.10660 0.10997 0.11356 0.11893 0.13386 0.17312 0.17792 0.18455 0.20268 0.22841 0.23546 0.24855 0.25974 0.26788 0.28351 0.31127 0.31835 0.32151 0.32875 0.33319 0.33446 0.33562 0.33685 0.33792 0.33868 0.33889 0.34074 0.34337 0.34469 0.34483 0.35487 0.35599 0.35769 0.36082 0.40047 0.73960 A44 R3 A38 R2 A45 1 -0.47726 0.42768 -0.41570 -0.19999 0.18711 R22 A40 D49 A47 A42 Angle between quadratic step and forces= 90.00 degrees. 1 2 0.00000120 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.82842 2.39555 3.61398 2.91656 2.08575 2.08929 2.80679 2.90004 2.08573 2.08182 2.92975 2.08213 2.08575 2.08553 2.08259 2.90234 2.06370 2.06563 2.84628 2.06965 2.07096 2.89676 2.07928 2.08276 2.08000 2.07931 2.19609 1.98362 2.10296 1.88015 1.95519 1.91471 1.92925 1.93322 1.85201 2.25284 1.97147 1.89551 1.91632 1.89941 1.91722 1.86039 1.86178 1.97284 1.91961 1.92547 1.93095 1.85426 1.96519 1.90231 1.92034 1.89456 1.91623 1.86210 1.77094 1.53159 1.56031 2.13365 2.07711 2.05867 2.09854 2.03384 1.97312 1.73754 1.90040 1.95002 1.96125 2.03918 1.87096 1.63940 2.02137 1.94836 2.01823 1.94514 1.88415 0.25073 2.37610 -1.85506 -2.92572 -0.80034 1.25168 -0.01701 -3.12156 -3.06353 -0.92595 1.13362 0.04527 2.18286 -2.04076 -0.73761 1.37118 -2.88405 -2.87901 -0.77022 1.25774 1.35651 -2.81789 -0.78993 0.25620 2.37534 -1.83863 1.04462 -1.05869 -3.09487 -1.06195 3.11793 1.08175 -3.09263 1.08725 -0.94892 -0.73521 1.37255 -2.88121 -2.88417 -0.77642 1.25301 1.35230 -2.82313 -0.79370 -2.88283 1.34537 -0.71780 1.74877 -0.30622 -2.36939 -1.21161 3.01660 0.95343 2.21195 -1.95944 0.20601 -1.57720 0.53459 2.70005 -0.34267 -2.45698 1.66600 1.66620 -0.44810 -2.60831 -2.44386 1.72503 -0.43518 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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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2.08575 2.08553 2.08259 2.90234 2.06370 2.06563 2.84628 2.06965 2.07096 2.89676 2.07928 2.08276 2.08000 2.07931 2.19609 1.98362 2.10296 1.88015 1.95519 1.91471 1.92925 1.93322 1.85201 2.25284 1.97147 1.89551 1.91632 1.89941 1.91722 1.86039 1.86178 1.97284 1.91961 1.92547 1.93095 1.85426 1.96519 1.90231 1.92034 1.89456 1.91623 1.86210 1.77094 1.53159 1.56031 2.13365 2.07711 2.05867 2.09854 2.03384 1.97312 1.73754 1.90040 1.95002 1.96125 2.03918 1.87096 1.63939 2.02137 1.94836 2.01823 1.94514 1.88415 0.25073 2.37610 -1.85506 -2.92572 -0.80034 1.25168 -0.01701 -3.12156 -3.06354 -0.92595 1.13362 0.04527 2.18286 -2.04076 -0.73761 1.37118 -2.88405 -2.87901 -0.77022 1.25774 1.35651 -2.81789 -0.78993 0.25620 2.37534 -1.83863 1.04462 -1.05869 -3.09487 -1.06195 3.11793 1.08175 -3.09263 1.08725 -0.94892 -0.73521 1.37255 -2.88121 -2.88417 -0.77642 1.25301 1.35230 -2.82313 -0.79370 -2.88283 1.34537 -0.71780 1.74877 -0.30621 -2.36939 -1.21161 3.01660 0.95343 2.21195 -1.95944 0.20601 -1.57720 0.53459 2.70005 -0.34267 -2.45698 1.66600 1.66620 -0.44810 -2.60831 -2.44386 1.72503 -0.43519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000004 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.559104e-14 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 16 16 16 17 17 17 20 20 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 17 18 19 20 21 22 20 23 24 25 26 1.4967 1.2677 1.9124 1.5434 1.1037 1.1056 1.4853 1.5346 1.1037 1.1017 1.5504 1.1018 1.1037 1.1036 1.1021 1.5358 1.0921 1.0931 1.5062 1.0952 1.0959 1.5329 1.1003 1.1021 1.1007 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 17 17 18 20 20 21 15 15 15 20 20 23 16 16 16 17 17 25 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 17 18 19 18 19 19 21 22 22 20 23 24 23 24 24 17 25 26 25 26 26 125.8264 113.6528 120.4907 107.7245 112.024 109.7051 110.5378 110.7654 106.1124 129.0783 112.9569 108.605 109.7969 108.828 109.8485 106.5922 106.6722 113.0356 109.9858 110.3211 110.6354 106.2411 112.5972 108.9944 110.0273 108.5502 109.7918 106.6907 101.4674 87.7539 89.3992 122.2489 119.0097 117.9529 120.2373 116.5304 113.0513 99.5535 108.8847 111.7278 112.3712 116.8363 107.1981 93.9304 115.8158 111.633 115.6362 111.448 107.9536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 18 18 18 19 19 19 21 21 21 22 22 22 15 15 15 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 4 5 6 4 5 6 7 7 17 18 19 17 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 23 24 20 23 24 20 23 24 17 25 26 17 25 26 16 25 26 16 25 26 16 25 14.3655 136.1406 -106.2872 -167.6311 -45.856 71.7162 -0.9744 -178.852 -175.5276 -53.0528 64.9518 2.5938 125.0686 -116.9268 -42.2618 78.5626 -165.2438 -164.9549 -44.1306 72.063 77.7225 -161.4532 -45.2596 14.6791 136.097 -105.346 59.8522 -60.6584 -177.3228 -60.8452 178.6442 61.9799 -177.1944 62.295 -54.3694 -42.1242 78.6413 -165.0811 -165.251 -44.4855 71.7921 77.4813 -161.7532 -45.4756 -165.174 77.0842 -41.1268 100.197 -17.5448 -135.7558 -69.4199 172.8383 54.6273 126.7352 -112.2678 11.8034 -90.3669 30.63 154.7012 -19.6338 -140.7743 95.4546 95.4662 -25.6743 -149.4454 -140.0226 98.8369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 230 A 220 A 220 362 230 38 38 512.8643663077 26 26 26 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 -0.0169800619 0.000000 1.496735 0.000000 1.267671 2.463409 0.000000 2.455354 1.543379 2.761645 0.000000 2.167353 1.103732 3.264412 2.189861 0.000000 2.139745 1.105606 3.091919 2.194162 1.765759 0.000000 2.487349 3.080717 1.485287 2.566545 3.980798 3.683809 0.000000 2.791957 2.566077 2.435358 1.534635 3.504672 2.977424 1.550357 0.000000 2.839609 2.164989 3.042431 1.103723 2.412742 3.073436 2.804663 2.160229 0.000000 3.404739 2.178847 3.813256 1.101652 2.605745 2.442063 3.515290 2.171819 1.768127 0.000000 3.287644 3.982314 2.168139 3.502891 4.960123 4.395745 1.101817 2.191818 3.849980 4.336317 0.000000 3.109492 3.676068 2.131883 2.972507 4.384759 4.469770 1.103732 2.197257 2.789449 3.922018 1.764219 0.000000 3.068981 2.807895 2.819648 2.162301 3.856507 2.799003 2.170307 1.103614 3.069622 2.510083 2.415962 3.075785 0.000000 3.843803 3.514513 3.387031 2.174404 4.337709 3.926958 2.185223 1.102057 2.508406 2.474270 2.606082 2.446979 1.769496 0.000000 1.912435 2.862584 2.779318 4.211298 2.964798 3.156051 4.233332 4.691085 4.497278 5.030709 4.869269 4.768549 4.823087 5.754461 0.000000 3.872145 4.684280 4.640450 6.114042 4.547942 4.807235 6.121678 6.644131 6.353682 6.858956 6.663484 6.609088 6.707739 7.712830 1.959804 0.000000 2.680323 4.025231 2.891205 5.128168 4.320779 4.366169 4.333802 5.221913 5.353850 6.078140 4.719526 4.795192 5.356430 6.244655 1.535850 2.221465 0.000000 2.164788 2.715396 3.173045 4.186371 2.901539 2.609374 4.513978 4.689960 4.701018 4.836789 5.087520 5.229189 4.599178 5.782449 1.092064 2.280312 2.311145 0.000000 2.192807 2.839493 3.153135 4.132808 2.569028 3.369338 4.513290 4.887299 4.189872 4.925846 5.320021 4.852796 5.210517 5.878637 1.093085 2.265769 2.276396 1.872576 0.000000 3.998328 5.172599 4.372715 6.408536 5.214754 5.470972 5.824638 6.676919 6.553354 7.310594 6.237366 6.197940 6.823596 7.703079 2.343097 1.506187 1.532902 3.043599 2.750830 0.000000 4.401895 5.000025 5.288166 6.435155 4.618366 5.188294 6.743491 7.170294 6.560765 7.116381 7.402052 7.136877 7.322956 8.207443 2.573873 1.095214 3.105271 2.911041 2.408639 2.264842 0.000000 4.311428 5.017409 5.102107 6.500238 4.975751 4.897540 6.551932 6.967146 6.899782 7.157965 6.998146 7.179298 6.857964 8.062998 2.502935 1.095906 2.780752 2.350484 3.055159 2.223556 1.827686 0.000000 2.981150 4.310493 3.016209 5.363560 4.811424 4.441325 4.342341 5.220449 5.767745 6.270783 4.500313 4.979441 5.151654 6.251659 2.159498 2.794144 1.100306 2.495479 3.136724 2.200992 3.828167 2.957474 0.000000 2.659229 4.115310 2.470739 4.942709 4.465427 4.670232 3.783773 4.901439 5.008726 5.984029 4.168792 4.049063 5.209324 5.829275 2.197012 3.169008 1.102148 3.104798 2.636173 2.256088 3.893904 3.854137 1.772721 0.000000 4.869021 6.092557 5.113583 7.317416 6.218823 6.293605 6.520863 7.447104 7.524519 8.221343 6.783356 6.936756 7.502308 8.475050 3.276117 2.219017 2.240826 3.801699 3.819783 1.100691 3.004032 2.529222 2.468749 2.921504 0.000000 4.410889 5.567713 4.728401 6.707305 5.479937 6.037954 6.126450 7.052282 6.671381 7.645398 6.618549 6.312871 7.354243 8.018767 2.904190 2.168242 2.189521 3.791482 2.933139 1.100325 2.472844 3.096354 3.069246 2.471423 1.780136 0.000000 C10H16 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4078,.1791,-.0073;1.2404,1.4218,.0442;.849,-1.0085,-.0504;2.687,1.0338,-.3286;.8611,2.2027,-.6374;1.2004,1.8555,1.0603;2.2557,-1.4841,-.0813;3.1419,-.2784,.3243;2.7515,.9271,-1.4252;3.3751,1.8481,-.0507;2.4376,-2.3365,.5928;2.5139,-1.8327,-1.0962;3.1018,-.1665,1.4215;4.1932,-.4842,.0654;-1.4741,.5133,.0573;-3.4058,.8338,.1392;-2.0364,-.9151,.1063;-1.2954,1.1004,.9606;-1.4051,1.023,-.9072;-3.5029,-.6229,-.2311;-3.718,1.6057,-.5722;-3.6356,1.0908,1.1795;-1.9122,-1.312,1.1249;-1.4941,-1.5906,-.5751;-4.2465,-1.2111,.3279;-3.7029,-.756,-1.3049; 3.2540233 0.6275221 0.5463914 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= 230 230 230 230 230 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -390.072400960746 -390.072400961 1 0.5172 3.852861754502e+02 -1.926524417909e+03 6.383184552524e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221113634 LenY= 3221060293 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. 0.5172 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7819 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1200109565. 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= 24310 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.98D+02 7.63D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.48D+01 5.23D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 6.20D-01 1.45D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 1.02D-02 1.17D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 9.54D-05 9.25D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 8.48D-07 1.03D-04. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 6.90D-09 9.10D-06. 33 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 5.06D-11 6.77D-07. 6 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 3.36D-13 4.93D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.33D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 587 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.59 Bohr**3. 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