Gaussian 16 GINC-N7637 ZW519 A-TS-ethane-ABO-fo_tight_redo ES64L-G16RevC.02 18-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 35 35 206 (5D, 7F) def2SVP 69 69 69 C1[X(C9H16)] C1[X(C9H16)] C1[X(C9H16)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 108.0963 0 1 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.033,-.0785,-.0159;-2.1025,-.0016,-1.1032;-2.014,.8228,.6016;-3.9804,-.0479,.0895;-4.2375,-.1212,1.1533;-4.3032,.9032,-.3512;-4.3352,-.9129,-.4837;-2.0288,-1.0592,.4601;-.1465,-.044,-.0938;.3711,1.2978,-.6367;.5498,-.1136,1.2721;.4975,-1.1176,-.8481;1.8664,1.2394,-.1814;.2592,1.3827,-1.7276;-.1613,2.1487,-.1762;1.9566,-.0621,.661;.3423,-1.0454,1.8209;.317,.7456,1.9214;1.8895,-1.288,-.2811;.2502,-1.3328,-1.8926;2.5639,1.2229,-1.0328;2.128,2.1123,.4354;2.8033,-.0758,1.3628;2.0325,-2.2277,.2874;2.6613,-1.2757,-1.069; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9525084.1.houk_pod_gold.q/Gau-12803.inp" -scrdir="/work/9525084.1.houk_pod_gold.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-ethane-ABO-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 12 1 1 12 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 1 1 1 0 0 0 0 0 1 1 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 (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 1 1 4 4 4 9 9 9 10 10 10 11 11 11 12 12 13 13 13 16 16 19 19 2 3 4 8 9 5 6 7 10 11 12 13 14 15 16 17 18 19 20 16 21 22 19 23 24 25 1.0922 1.0927 1.9504 1.0901 1.8885 1.0969 1.0968 1.0967 1.5372 1.5347 1.4616 1.5641 1.0999 1.1044 1.5347 1.1011 1.1018 1.5126 1.0947 1.553 1.1007 1.1004 1.5475 1.0999 1.1076 1.103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 2 3 3 3 4 8 1 1 1 5 5 6 1 1 1 10 10 11 9 9 9 13 13 14 9 9 9 16 16 17 9 9 19 10 10 10 16 16 21 11 11 11 13 13 19 12 12 12 16 16 24 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 3 4 8 9 4 8 9 8 9 5 6 7 6 7 7 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 20 16 21 22 21 22 22 13 19 23 19 23 23 16 24 25 24 25 25 120.3711 89.3803 119.8858 91.2171 88.5017 119.683 89.4764 89.6786 91.7513 106.5862 106.6032 106.3999 112.2525 112.2305 112.2537 111.5221 114.563 116.6179 101.6035 108.0905 103.0686 100.7494 112.5447 111.2805 112.8785 111.6087 107.7648 93.4347 113.3551 113.1584 113.5545 113.7171 109.0477 107.1441 122.4984 122.9145 104.1619 112.4098 111.1543 111.7253 110.302 107.1432 101.0064 100.1422 116.8174 109.3416 113.6578 114.3281 100.3019 114.0067 112.0203 110.7344 113.3059 106.6029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 4 4 1 1 9 9 2 2 -1 -2 180.5974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0062 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 8 8 8 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 1 1 10 10 11 11 9 9 9 14 14 14 15 15 15 9 9 9 17 17 17 18 18 18 9 9 9 20 20 20 10 10 10 21 21 21 22 22 22 11 11 11 13 13 13 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 5 6 7 5 6 7 5 6 7 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 19 20 19 20 16 21 22 16 21 22 16 21 22 13 19 23 13 19 23 13 19 23 16 24 25 16 24 25 11 19 23 11 19 23 11 19 23 12 24 25 12 24 25 12 24 25 179.7607 -60.1644 59.816 -59.836 60.239 -179.7807 59.8684 179.9433 -60.0763 64.5677 179.2742 -60.252 -55.7995 58.907 179.3808 -175.4807 -60.7742 59.6996 162.9743 -76.5432 44.5357 40.4846 160.9671 -77.954 -67.5695 52.9129 173.9919 179.744 62.2286 -62.615 -59.883 -177.3983 57.7581 52.0233 -65.492 169.6644 -154.2868 55.1675 79.1719 -71.3738 -27.869 -178.4146 -4.8397 116.2915 -123.6127 -125.0837 -3.9526 116.1432 113.3596 -125.5093 -5.4135 55.2473 -56.935 179.053 172.5959 60.4137 -63.5983 -61.9266 -174.1089 61.8791 -8.5807 109.7697 -129.0634 141.8136 -99.836 21.3309 -32.1467 72.828 -158.0897 -153.7332 -48.7585 80.3238 87.2067 -167.8186 -38.7363 41.8031 -78.9244 161.3566 -63.7625 175.51 55.791 167.5249 46.7974 -72.9215 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 215 A 206 A 337 215 469.5401337100 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 2 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.14434 0.00137 0.00175 0.00329 0.00405 0.01028 0.01477 0.01746 0.02057 0.02229 0.02682 0.02767 0.02950 0.03277 0.03780 0.03965 0.04049 0.04062 0.04146 0.04255 0.04320 0.04555 0.04904 0.05295 0.05419 0.05524 0.05695 0.05842 0.06010 0.06460 0.06884 0.07107 0.07985 0.08051 0.08598 0.08608 0.08679 0.08919 0.09804 0.10633 0.11297 0.11428 0.11806 0.14211 0.18347 0.20524 0.21430 0.21810 0.22387 0.24334 0.26579 0.27952 0.31308 0.32464 0.33112 0.33652 0.33881 0.33947 0.34170 0.34198 0.34290 0.34413 0.35267 0.35410 0.35544 0.35578 0.35881 0.35988 0.36492 9.937883849e-14 0.00000000e+00 Linear search 1 0.00000041 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 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.06394 2.06496 3.68581 2.06000 3.56870 2.07277 2.07268 2.07241 2.90497 2.90019 2.76198 2.95581 2.07858 2.08693 2.90011 2.08087 2.08203 2.85844 2.06877 2.93468 2.08010 2.07938 2.92436 2.07847 2.09298 2.08441 2.10086 1.56001 2.09241 1.59204 1.54464 2.08886 1.56164 1.56517 1.60137 1.86025 1.86060 1.85704 1.95918 1.95880 1.95918 1.94643 1.99950 2.03537 1.77332 1.88653 1.79889 1.75841 1.96427 1.94222 1.97010 1.94794 1.88085 1.63074 1.97842 1.97499 1.98190 1.98474 1.90324 1.87001 2.13799 2.14525 1.81797 1.96192 1.94000 1.94998 1.92513 1.87000 1.76289 1.74781 2.03885 1.90838 1.98370 1.99540 1.75060 1.98979 1.95513 1.93267 1.97757 1.86057 3.15205 3.10678 3.13747 -1.05001 1.04405 -1.04429 1.05142 -3.13771 1.04495 3.14065 -1.04848 1.12698 3.12899 -1.05153 -0.97382 1.02819 3.13086 -3.06265 -1.06064 1.04203 2.84443 -1.33595 0.77728 0.70658 2.80939 -1.36057 -1.17933 0.92348 3.03671 3.13713 1.08609 -1.09284 -1.04515 -3.09618 1.00807 0.90798 -1.14306 2.96120 -2.69281 0.96290 1.38183 -1.24565 -0.48640 -3.11387 -0.08445 2.02969 -2.15743 -2.18310 -0.06896 2.02711 1.97852 -2.19052 -0.09445 0.96425 -0.99371 3.12506 3.01237 1.05442 -1.11000 -1.08082 -3.03878 1.07999 -0.14977 1.91582 -2.25260 2.47506 -1.74253 0.37223 -0.56108 1.27108 -2.75919 -2.68317 -0.85101 1.40190 1.52203 -2.92900 -0.67609 0.72961 -1.37748 2.81622 -1.11286 3.06324 0.97375 2.92387 0.81678 -1.27271 -0.00000 0.00000 -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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1.90838 1.98370 1.99540 1.75060 1.98979 1.95513 1.93267 1.97757 1.86057 3.15205 3.10678 3.13747 -1.05001 1.04405 -1.04429 1.05142 -3.13771 1.04495 3.14065 -1.04848 1.12698 3.12899 -1.05153 -0.97382 1.02819 3.13086 -3.06265 -1.06064 1.04204 2.84443 -1.33595 0.77728 0.70658 2.80939 -1.36057 -1.17933 0.92348 3.03671 3.13713 1.08609 -1.09284 -1.04515 -3.09618 1.00807 0.90798 -1.14306 2.96120 -2.69281 0.96290 1.38183 -1.24565 -0.48640 -3.11387 -0.08445 2.02969 -2.15743 -2.18310 -0.06896 2.02711 1.97852 -2.19052 -0.09445 0.96425 -0.99371 3.12506 3.01237 1.05442 -1.11000 -1.08082 -3.03878 1.07999 -0.14977 1.91582 -2.25260 2.47506 -1.74253 0.37223 -0.56108 1.27108 -2.75919 -2.68317 -0.85101 1.40190 1.52203 -2.92900 -0.67609 0.72961 -1.37748 2.81622 -1.11286 3.06324 0.97375 2.92387 0.81678 -1.27271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000002 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES 6.518451e-15 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 1 1 4 4 4 9 9 9 10 10 10 11 11 11 12 12 13 13 13 16 16 19 19 2 3 4 8 9 5 6 7 10 11 12 13 14 15 16 17 18 19 20 16 21 22 19 23 24 25 1.0922 1.0927 1.9504 1.0901 1.8885 1.0969 1.0968 1.0967 1.5372 1.5347 1.4616 1.5641 1.0999 1.1044 1.5347 1.1011 1.1018 1.5126 1.0947 1.553 1.1007 1.1004 1.5475 1.0999 1.1076 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 2 3 3 3 4 8 1 1 1 5 5 6 1 1 1 10 10 11 9 9 9 13 13 14 9 9 9 16 16 17 9 9 19 10 10 10 16 16 21 11 11 11 13 13 19 12 12 12 16 16 24 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 3 4 8 9 4 8 9 8 9 5 6 7 6 7 7 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 20 16 21 22 21 22 22 13 19 23 19 23 23 16 24 25 24 25 25 120.3706 89.3822 119.8865 91.2171 88.5011 119.6829 89.4755 89.6777 91.7518 106.5843 106.6044 106.4007 112.253 112.2309 112.2529 111.522 114.5628 116.6181 101.604 108.0899 103.0688 100.7492 112.5445 111.281 112.8783 111.6088 107.7648 93.4347 113.3551 113.1583 113.5546 113.717 109.0477 107.1439 122.4977 122.914 104.1621 112.4099 111.1541 111.7255 110.3016 107.1432 101.0062 100.1421 116.8175 109.3418 113.6577 114.3281 100.3019 114.0066 112.0204 110.7341 113.3062 106.6029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 4 1 9 2 -1 180.5993 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 8 8 8 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 1 1 10 10 11 11 9 9 9 14 14 14 15 15 15 9 9 9 17 17 17 18 18 18 9 9 9 20 20 20 10 10 10 21 21 21 22 22 22 11 11 11 13 13 13 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 5 6 7 5 6 7 5 6 7 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 19 20 19 20 16 21 22 16 21 22 16 21 22 13 19 23 13 19 23 13 19 23 16 24 25 16 24 25 11 19 23 11 19 23 11 19 23 12 24 25 12 24 25 12 24 179.7639 -60.1609 59.8195 -59.8333 60.2419 -179.7778 59.871 179.9462 -60.0734 64.571 179.2778 -60.2481 -55.7957 58.9112 179.3853 -175.4768 -60.7699 59.7042 162.9737 -76.5442 44.5349 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0177993965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 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3.395782 1.101148 2.674483 3.398947 4.300551 3.800577 2.217745 0.000000 3.155121 3.944673 2.679825 4.738374 4.699321 5.151314 5.493325 3.300752 2.213409 2.617594 1.101761 3.342727 2.658287 3.704696 2.568557 2.220197 1.793954 0.000000 4.113287 4.273942 4.524573 6.010858 6.399895 6.569284 6.239229 3.994328 2.393244 3.019632 2.363555 1.512624 2.529503 3.447107 4.003450 1.547505 2.621262 3.385102 0.000000 3.210654 2.816116 3.999271 4.845415 5.557474 5.301792 4.815371 3.286961 2.248106 2.917514 3.404640 1.094743 3.486622 2.720491 3.903361 3.323689 3.725735 4.344010 2.299151 0.000000 4.884642 4.824979 4.877355 6.760366 7.269417 6.908293 7.243031 5.341344 3.135782 2.229560 3.339997 3.127617 1.100741 2.412434 3.002971 2.211073 4.269031 3.742171 2.706408 3.553065 0.000000 4.724177 4.973306 4.341304 6.488346 6.784023 6.591055 7.195122 5.228600 3.178551 2.213500 2.854060 3.838997 1.100359 2.950141 2.369924 2.192780 3.883284 2.712248 3.483140 4.562278 1.771004 0.000000 5.029018 5.491251 4.959189 6.902186 7.044020 7.375575 7.420761 5.013102 3.289966 3.435158 2.255658 3.360046 2.234332 4.260289 4.013211 1.099879 2.684535 2.677400 2.237606 4.323871 2.735454 2.470598 0.000000 4.608623 4.897698 5.077249 6.398855 6.670829 7.095869 6.547535 4.229587 3.108312 4.005396 2.763573 2.208596 3.502617 4.498837 4.917363 2.198873 2.570228 3.801687 1.107559 2.954632 3.732566 4.343555 2.526096 0.000000 4.957737 4.931407 5.390106 6.852893 7.339298 7.332637 7.030340 4.937854 3.217417 3.472013 3.360018 2.180784 2.783091 3.642908 4.526697 2.227579 3.712456 4.303909 1.103022 2.548553 2.500790 3.745133 2.715389 1.772425 0.000000 C9H16 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.033,-.0785,-.016;-2.1025,-.0017,-1.1032;-2.014,.8228,.6015;-3.9804,-.0479,.0895;-4.2375,-.1211,1.1533;-4.3032,.9031,-.3513;-4.3352,-.913,-.4835;-2.0288,-1.0592,.4601;-.1465,-.044,-.0938;.3711,1.2978,-.6367;.5498,-.1136,1.2721;.4975,-1.1175,-.8481;1.8664,1.2395,-.1814;.2593,1.3827,-1.7276;-.1614,2.1487,-.1762;1.9565,-.0621,.661;.3422,-1.0454,1.8209;.3169,.7455,1.9214;1.8895,-1.288,-.2811;.2502,-1.3328,-1.8926;2.5639,1.223,-1.0327;2.128,2.1123,.4354;2.8033,-.0758,1.3628;2.0325,-2.2277,.2874;2.6613,-1.2757,-1.0689; 3.1328047 0.9376124 0.8747373 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= 215 215 215 215 215 MxSgAt= 25 MxSgA2= 25. 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= 215 215 215 215 215 MxSgAt= 25 MxSgA2= 25. 1 0.8709 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7493 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=926158953. 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= 21321 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.53D-14 1.28D-09 XBig12= 1.40D+02 5.27D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.53D-14 1.28D-09 XBig12= 8.40D+00 5.76D-01. 75 vectors produced by pass 2 Test12= 1.53D-14 1.28D-09 XBig12= 2.80D-01 9.17D-02. 75 vectors produced by pass 3 Test12= 1.53D-14 1.28D-09 XBig12= 6.10D-03 1.65D-02. 75 vectors produced by pass 4 Test12= 1.53D-14 1.28D-09 XBig12= 6.03D-05 1.58D-03. 75 vectors produced by pass 5 Test12= 1.53D-14 1.28D-09 XBig12= 4.87D-07 8.76D-05. 75 vectors produced by pass 6 Test12= 1.53D-14 1.28D-09 XBig12= 4.17D-09 8.44D-06. 33 vectors produced by pass 7 Test12= 1.53D-14 1.28D-09 XBig12= 2.79D-11 4.31D-07. 4 vectors produced by pass 8 Test12= 1.53D-14 1.28D-09 XBig12= 1.85D-13 3.49D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.28D-09 XBig12= 1.42D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 564 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.968 -6.088 90.822 -3.976 1.867 86.690 141.013 -5.768 100.923 -3.850 2.670 99.298 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 C H H C H H H H C C C C C H H C H H C H H H H H H 13 1 1 13 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.03163 -0.02033 -0.02006 -0.36932 0.00576 0.00582 0.00573 -0.01955 -0.36015 0.09028 0.01513 0.22664 -0.02251 -0.00024 0.00298 -0.01922 -0.00076 -0.00002 -0.05265 -0.00985 0.00019 -0.00053 -0.00062 0.02011 0.00881 -17.77912 -45.43340 -44.84077 -207.59097 12.86394 13.00637 12.81697 -43.69183 -202.43940 50.74362 8.50335 127.39256 -12.65213 -0.54513 6.65279 -10.80162 -1.69924 -0.04718 -29.59708 -22.00387 0.41530 -1.17962 -1.38157 44.95316 19.68370 -6.34403 -16.21177 -16.00030 -74.07362 4.59017 4.64100 4.57341 -15.59033 -72.23541 18.10658 3.03421 45.45683 -4.51459 -0.19452 2.37388 -3.85429 -0.60633 -0.01684 -10.56097 -7.85153 0.14819 -0.42092 -0.49298 16.04041 7.02363 -5.93048 -15.15495 -14.95727 -69.24490 4.29095 4.33846 4.27528 -14.57403 -67.52651 16.92625 2.83641 42.49358 -4.22030 -0.18184 2.21913 -3.60303 -0.56681 -0.01574 -9.87252 -7.33970 0.13853 -0.39348 -0.46084 14.99476 6.56578 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 0.159702 -0.003867 -0.009595 -0.586410 0.001368 -0.001155 -0.001563 -0.003188 -0.497236 -0.024585 -0.000859 -0.189665 -0.017461 -0.007809 -0.000402 -0.021524 -0.005463 -0.002258 -0.000127 -0.040786 -0.001060 -0.001546 -0.001274 0.004730 0.010203 -0.077733 0.001154 0.006573 0.294468 0.036987 -0.022920 -0.013183 0.002335 0.259419 0.054132 0.002143 0.410767 0.012059 0.006746 -0.001007 0.015699 -0.001644 0.003997 0.006683 -0.017699 0.004374 0.001185 0.000081 -0.004615 -0.005504 -0.081969 0.002714 0.003022 0.291942 -0.038354 0.024075 0.014745 0.000853 0.237817 -0.029547 -0.001285 -0.221102 0.005403 0.001062 0.001409 0.005826 0.007108 -0.001739 -0.006556 0.058485 -0.003314 0.000361 0.001193 -0.000115 -0.004699 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 -0.015137 -0.005301 -0.004756 0.010332 -0.001311 0.019638 -0.019827 0.001070 -0.043204 0.022491 0.004769 0.511500 -0.000996 -0.004217 -0.006415 0.002409 0.001674 -0.002031 0.018875 0.030716 0.003704 -0.000077 0.001546 -0.005480 -0.000404 -0.015009 0.005184 -0.002545 0.046281 0.018580 -0.007723 -0.011625 -0.007168 0.006540 -0.000711 0.000931 -0.261123 -0.002546 0.001936 -0.003198 0.005895 -0.003364 -0.003819 -0.000547 0.022748 0.001630 0.000543 0.002546 0.008985 -0.000100 0.002006 -0.001283 0.004489 -0.000368 0.005398 0.028137 -0.033335 -0.001140 0.005074 -0.005369 0.011257 -0.489709 0.004496 -0.002385 0.004750 0.016252 0.006007 0.000743 -0.002473 0.003705 0.000258 0.000374 0.002084 -0.005109 0.000872 0.0456 -0.2324 0.9715 0.0761 0.9705 0.2286 0.9961 -0.0635 -0.0619 -0.0832 -0.0784 0.1616 -11.158 -10.527 21.685 -3.982 -3.756 7.738 -3.722 -3.511 7.233 1 C 13 0.8437 0.4151 -0.3404 -0.0896 0.7341 0.6731 0.5293 -0.5374 0.6565 -0.0086 6.0E-4 0.0079 -4.571 0.333 4.238 -1.631 0.119 1.512 -1.525 0.111 1.414 2 H 1 0.9666 0.2359 0.0998 0.0452 -0.5406 0.84 -0.2521 0.8075 0.5333 -0.011 -0.0 0.011 -5.879 -0.002 5.881 -2.098 -0.001 2.098 -1.961 -0.001 1.962 3 H 1 0.9986 -0.0117 -0.0525 0.0401 -0.4876 0.8721 0.0358 0.873 0.4864 -0.589 0.2943 0.2947 -79.033 39.489 39.544 -28.201 14.091 14.11 -26.363 13.172 13.19 4 C 13 -0.3656 -0.0661 0.9284 0.9308 -0.0264 0.3646 4.0E-4 0.9975 0.0712 -0.0461 0.0087 0.0374 -24.573 4.633 19.94 -8.768 1.653 7.115 -8.197 1.545 6.651 5 H 1 -0.4254 0.8226 -0.3773 0.9041 0.3675 -0.2182 0.0408 0.4339 0.9 -0.046 0.0087 0.0373 -24.533 4.637 19.896 -8.754 1.655 7.099 -8.183 1.547 6.637 6 H 1 0.4512 0.7469 0.4885 0.8914 -0.3517 -0.2858 0.0417 -0.5644 0.8245 -0.047 0.01 0.037 -25.057 5.328 19.729 -8.941 1.901 7.04 -8.358 1.777 6.581 7 H 1 0.7981 -0.0153 0.6023 -0.1859 0.9447 0.2703 -0.5731 -0.3277 0.7511 -0.0086 0.0018 0.0068 -4.598 0.959 3.638 -1.641 0.342 1.298 -1.534 0.32 1.214 8 H 1 0.9983 0.0569 -0.0092 0.0196 -0.1846 0.9826 -0.0542 0.9812 0.1854 -0.4998 0.237 0.2628 -67.063 31.802 35.26 -23.93 11.348 12.582 -22.37 10.608 11.762 9 C 13 0.8144 -0.2483 -0.5245 0.5209 -0.0856 0.8493 0.2558 0.9649 -0.0596 -0.031 -0.0294 0.0604 -4.158 -3.951 8.109 -1.484 -1.41 2.893 -1.387 -1.318 2.705 10 C 13 0.2352 -0.6651 0.7087 0.9265 -0.067 -0.3704 0.2938 0.7438 0.6004 -0.0115 -0.0016 0.0131 -1.548 -0.211 1.76 -0.553 -0.075 0.628 -0.517 -0.071 0.587 11 C 13 -0.4873 0.6111 0.6237 0.7509 -0.0713 0.6565 0.4457 0.7883 -0.4241 -0.4969 -0.4666 0.9635 -66.68 -62.608 129.288 -23.793 -22.34 46.133 -22.242 -20.884 43.126 12 C 13 0.9942 0.0172 0.106 -0.086 -0.4625 0.8824 -0.0642 0.8865 0.4583 -0.0177 0.0033 0.0145 -2.382 0.442 1.94 -0.85 0.158 0.692 -0.794 0.147 0.647 13 C 13 0.9631 0.237 -0.1278 0.0345 0.362 0.9315 -0.267 0.9016 -0.3404 -0.0091 2.0E-4 0.0089 -4.857 0.111 4.746 -1.733 0.04 1.694 -1.62 0.037 1.583 14 H 1 0.6173 0.7638 -0.1885 0.5467 -0.2442 0.8009 -0.5657 0.5975 0.5683 -0.0074 -0.0022 0.0096 -3.929 -1.186 5.115 -1.402 -0.423 1.825 -1.311 -0.395 1.706 15 H 1 0.9752 0.0314 -0.2189 0.1923 -0.6094 0.7692 0.1092 0.7923 0.6003 -0.0228 -0.0056 0.0283 -3.055 -0.748 3.804 -1.09 -0.267 1.357 -1.019 -0.25 1.269 16 C 13 0.7613 -0.5301 0.3734 0.6322 0.7349 -0.2455 -0.1442 0.423 0.8946 -0.0083 -0.0022 0.0105 -4.417 -1.18 5.597 -1.576 -0.421 1.997 -1.473 -0.394 1.867 17 H 1 0.744 0.1028 0.6602 -0.539 -0.4916 0.684 -0.3949 0.8647 0.3103 -0.0059 7.0E-4 0.0052 -3.163 0.393 2.77 -1.129 0.14 0.988 -1.055 0.131 0.924 18 H 1 0.7568 -0.6419 -0.1237 0.1442 -0.0206 0.9893 0.6376 0.7665 -0.0769 -0.016 -0.0066 0.0226 -2.153 -0.883 3.037 -0.768 -0.315 1.084 -0.718 -0.295 1.013 19 C 13 0.8323 -0.5369 -0.1379 0.4968 0.8329 -0.2441 0.2459 0.1346 0.9599 -0.0644 -5.0E-4 0.0648 -34.344 -0.247 34.591 -12.255 -0.088 12.343 -11.456 -0.083 11.538 20 H 1 -0.604 0.2292 0.7633 0.649 -0.4144 0.638 0.4626 0.8807 0.1015 -0.0045 -0.0018 0.0063 -2.415 -0.973 3.388 -0.862 -0.347 1.209 -0.805 -0.325 1.13 21 H 1 0.9626 0.0598 -0.2642 0.2668 -0.3791 0.8861 0.0471 0.9234 0.3809 -0.0017 4.0E-4 0.0013 -0.907 0.195 0.713 -0.324 0.069 0.254 -0.303 0.065 0.238 22 H 1 0.868 -0.1121 -0.4838 -0.1703 0.8479 -0.502 0.4665 0.5182 0.7169 -0.0029 -0.0015 0.0044 -1.543 -0.781 2.324 -0.551 -0.279 0.829 -0.515 -0.26 0.775 23 H 1 -0.1112 0.7707 0.6274 0.6721 0.5234 -0.5238 0.7321 -0.3635 0.5762 -0.008 -0.0065 0.0145 -4.259 -3.489 7.749 -1.52 -1.245 2.765 -1.421 -1.164 2.585 24 H 1 1.73732636e-01 1.38175413e-01 6.30578408e-03 1.63967764e+02 -6.08787918e+00 9.08223596e+01 -3.97619777e+00 1.86709745e+00 8.66901223e+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 6 1 1 6 1 1 1 1 6 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 1 0.000002624 -0.000002207 -0.000002441 0.000001892 0.000001087 0.000000049 -0.000000260 -0.000001288 -0.000001479 -0.000001346 0.000000455 -0.000000414 0.000000744 -0.000001030 -0.000002450 -0.000000787 -0.000000904 -0.000002919 -0.000000444 0.000000201 -0.000003799 -0.000001651 0.000000802 -0.000001320 -0.000000972 0.000001999 0.000001995 -0.000000350 0.000000780 0.000001004 -0.000000434 -0.000001705 -0.000000140 0.000000696 -0.000000821 -0.000001246 0.000000146 0.000000300 0.000001534 0.000001011 0.000000828 0.000000804 0.000000152 0.000000022 0.000000764 -0.000000735 -0.000000575 0.000001338 -0.000001050 -0.000000772 -0.000000212 -0.000001257 -0.000000658 0.000000948 0.000000860 0.000001047 0.000000078 0.000001499 0.000001680 -0.000000495 0.000000441 0.000001015 0.000002456 -0.000000612 -0.000000159 0.000002683 -0.000000664 -0.000000474 0.000001665 -0.000000141 -0.000000124 0.000000336 0.000000638 0.000000504 0.000001262 0.000003799 0.000001281 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -351.953597655616 -351.987160041879 -0.033562386264 -352.024198511057 -0.037038469178 -352.029288534644 -0.005090023587 -352.029914640364 -0.000626105720 -352.030229278196 -0.000314637832 -352.030261920860 -0.000032642664 -352.030270249307 -0.000008328447 -352.030272772993 -0.000002523686 -352.030273685278 -0.000000912284 -352.030273835115 -0.000000149837 -352.030273863445 -0.000000028330 -352.030273866497 -0.000000003052 -352.030273866724 -0.000000000226 -352.030273866761 -0.000000000038 -352.030273866766 -0.000000000005 -352.030273866765 0.000000000001 -352.030273867 17 0.8709 3.475577629794e+02 -1.751461986015e+03 5.823517211657e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127278 LenY= 3221080612 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. 0.8709 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7493 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=926158953. 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= 21321 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.53D-14 1.28D-09 XBig12= 1.40D+02 5.27D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.53D-14 1.28D-09 XBig12= 8.40D+00 5.76D-01. 75 vectors produced by pass 2 Test12= 1.53D-14 1.28D-09 XBig12= 2.80D-01 9.17D-02. 75 vectors produced by pass 3 Test12= 1.53D-14 1.28D-09 XBig12= 6.10D-03 1.65D-02. 75 vectors produced by pass 4 Test12= 1.53D-14 1.28D-09 XBig12= 6.03D-05 1.58D-03. 75 vectors produced by pass 5 Test12= 1.53D-14 1.28D-09 XBig12= 4.87D-07 8.76D-05. 75 vectors produced by pass 6 Test12= 1.53D-14 1.28D-09 XBig12= 4.17D-09 8.44D-06. 33 vectors produced by pass 7 Test12= 1.53D-14 1.28D-09 XBig12= 2.79D-11 4.31D-07. 4 vectors produced by pass 8 Test12= 1.53D-14 1.28D-09 XBig12= 1.85D-13 3.49D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.28D-09 XBig12= 1.42D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 564 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.83 Bohr**3. 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576.07844 1924.82657 2063.18071 1.0 1.6E-4 -0.00223 -1.9E-4 0.99994 -0.01136 0.00223 0.01136 0.99993 asymmetric 1 0.15035 0.04500 0.04198 3.13280 0.93761 0.87474 588773.7 146.55 149.70 169.64 307.60 343.61 390.85 431.67 452.86 522.95 571.90 695.39 801.44 882.00 1044.42 1060.54 1062.44 1126.43 1174.54 1193.34 1262.97 1315.66 1346.09 1363.59 1403.82 1413.41 1425.37 1489.11 1520.05 1561.25 1584.98 1626.30 1633.35 1636.51 1669.20 1733.34 1740.15 1793.06 1803.26 1832.65 1843.55 1892.52 1905.13 1912.73 1916.22 1927.74 1954.06 2063.30 2064.15 2086.93 2109.97 2124.39 2155.78 4327.22 4371.50 4377.56 4408.19 4413.09 4424.16 4437.80 4477.59 4490.61 4506.75 4513.42 4585.22 4629.67 4631.69 4682.84 4710.64 0.224252 0.234021 0.234965 0.190034 -351.806022 -351.796253 -351.795309 -351.840240 146.850 38.775 94.566 0.000 0.000 0.000 0.889 2.981 40.362 0.889 2.981 29.216 145.073 32.814 24.988 1 0.604 1.948 3.419 2 0.605 1.946 3.377 3 0.608 1.934 3.134 4 0.644 1.820 2.011 5 0.657 1.781 1.812 6 0.675 1.726 1.586 7 0.693 1.674 1.417 8 0.702 1.645 1.337 9 0.737 1.547 1.107 10 0.764 1.476 0.972 11 0.839 1.287 0.701 12 0.913 1.124 0.530 13 0.972 1.004 0.428 0.389563e-87 -87.409422 -201.267633 0.548611e+16 15.739264 36.240995 0.186410e+03 2.270470 5.227949 0.100000e+01 0.000000 0.000000 0.543555e+08 7.735244 17.811057 0.541441e+06 5.733551 13.201989 A-TS-ethane-ABO-fo_tight_redo ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4416 0.3512 0.0160 0.5645 -61.1411 -58.9832 -57.3340 -0.2538 0.0178 0.0867 -1.9883 0.1696 1.8188 -0.2538 0.0178 0.0867 20.1642 2.3749 -2.4854 -1.2949 -0.7625 -1.1757 -0.6342 -0.3121 2.8820 0.1396 -1617.4063 -377.4081 -256.6584 -0.9134 3.4529 -0.8967 -0.7638 -1.9048 1.3153 -308.3016 -286.1241 -103.2463 0.7288 2.7735 0.5830 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -352.0302739 0.870858 0. 0.147433 3.785E-9 9.904E-7 0.224252 0.234021 -351.7962529 -351.7953087 -351.84024 C01 [X(C9H16)] 0.1737402 0.1381871 0.0063131 -0.1062523 -0.0610655 -0.0146653 0.0107097 -0.0280042 -0.0048004 -0.0156655 0.0003563 -0.0082841 0.1411865 0.0074834 0.0185216 0.0051058 0.0462727 0.009664 -0.0087683 0.0108172 -0.0307856 0.1718155 -0.014969 -0.0195475 -0.0124693 -0.0188219 -0.0361539 -0.0184597 -0.0359912 0.0196723 0.0794736 0.0184516 0.0112708 -0.0221856 0.0651586 0.0022572 -0.0047691 0.0003829 0.0648977 -0.1290496 0.0022515 0.0380893 -0.0019423 0.0459315 0.0095556 0.0727475 0.0079806 -0.106196 -0.1296677 0.039186 -0.0065806 0.0688625 -0.0766916 0.054502 -0.0225721 0.0556855 0.0208898 -0.1467975 -0.0301695 -0.0111781 -0.0603084 -0.0482635 -0.0639448 -0.0326086 -0.0648423 0.0048059 0.1438983 0.026066 -0.0095122 -0.0063848 0.0135409 0.0294452 0.0001436 0.0263886 0.0352518 0.3252801 0.147567 -0.0064575 0.1011156 -0.0288347 -0.0381973 0.1735003 -0.0655159 0.0203125 0.0047123 -0.0810525 -0.0139118 0.0447523 0.1957906 0.0320604 -0.1146599 0.0045437 0.1052105 -0.1421504 -0.0171595 -0.0645814 -0.0354228 0.0828245 0.00459 0.1059864 0.0188888 -0.004907 0.0280009 -0.1947193 0.0040034 -0.1012808 -0.2253308 0.0454394 -0.0552592 0.181315 0.0818291 0.0459144 0.0029091 -0.0308555 -0.0168426 0.0111912 0.0347458 -0.0233588 0.0333094 0.0806609 0.0155236 0.0095622 -0.0237573 0.0073821 0.0411517 -0.0040575 -0.0387117 0.0584565 -0.1320745 -0.0354225 0.0933954 0.0147112 0.0100617 -0.1077374 -0.0266933 0.0294849 -0.0938709 0.0107124 0.0929153 0.0059334 0.1091411 0.0300384 0.0688065 0.0145024 0.0959121 0.005976 0.0972576 0.032204 -0.0309525 0.0329103 -0.0295665 -0.0856886 0.1179063 0.0144303 0.0607985 -0.0157518 0.0194707 0.0404485 0.045768 0.0253144 -0.0660683 -0.1212284 0.005992 -0.0606356 -0.0250126 0.0248711 -0.0129919 -0.0475844 0.0290017 0.0971477 -0.0805463 -0.0512288 -0.0901024 0.0505974 -0.0181919 0.0310722 -0.0364203 -0.0219495 0.121055 0.0120288 -0.0341184 -0.0929325 -0.1080403 -0.082529 -0.0229236 0.0663647 0.0220045 0.0396079 -0.0096031 0.1175955 0.0389127 -0.069441 -0.0244317 -0.0303995 -0.0181448 -0.0748812 -0.0992681 -0.0624914 -0.0717527 -0.094594 -0.0028326 -0.1545381 0.0008219 -0.1151926 -0.0071792 0.0204151 0.0021522 -0.1309256 0.0076945 -0.0431961 -0.037174 0.0351271 -0.0060189 0.0828853 -0.1186293 0.0720181 -0.0880448 0.1196541 0.0069051 -0.1190615 0.0361272 0.0836278 -0.0468211 0.0544443 0.0068491 0.0951103 -0.0326754 -0.0524816 163.9690177|-6.0884123|90.8223235|-3.9768014|1.8671219|86.6903626 -0.000000190 -0.000000133 -0.000001159 0.000000687 0.000000452 -0.000001157 -0.000000401 -0.000000473 -0.000000664 0.000000047 -0.000000361 -0.000002312 -0.000000686 -0.000000962 -0.000002535 0.000000143 -0.000000142 -0.000001986 0.000000375 -0.000000062 -0.000002990 -0.000000163 -0.000000402 -0.000001703 0.000000108 0.000000031 -0.000000018 0.000000293 0.000000384 0.000001010 -0.000000734 -0.000000636 0.000000336 0.000000624 0.000000559 -0.000000207 0.000000012 0.000000267 0.000001878 0.000000929 0.000000990 0.000001010 -0.000000070 0.000000106 0.000001180 -0.000000378 -0.000000178 0.000001227 -0.000001000 -0.000000964 -0.000000269 -0.000001208 -0.000000995 0.000000702 0.000000295 0.000000350 0.000000507 0.000001245 0.000001073 -0.000000501 0.000000523 0.000000794 0.000002302 -0.000000424 -0.000000039 0.000002528 -0.000000789 -0.000000500 0.000001739 0.000000012 0.000000018 0.000000093 0.000000750 0.000000821 0.000000988 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.033,-.0785,-.016;-2.1025,-.0016,-1.1032;-2.014,.8228,.6015;-3.9804,-.0479,.0895;-4.2375,-.1211,1.1533;-4.3032,.9031,-.3513;-4.3352,-.9129,-.4835;-2.0288,-1.0592,.4601;-.1465,-.044,-.0938;.3711,1.2978,-.6367;.5498,-.1136,1.2721;.4975,-1.1175,-.8481;1.8664,1.2395,-.1814;.2593,1.3827,-1.7276;-.1614,2.1487,-.1762;1.9565,-.0621,.661;.3422,-1.0454,1.8209;.3169,.7455,1.9214;1.8895,-1.288,-.2811;.2502,-1.3328,-1.8926;2.5639,1.2229,-1.0327;2.128,2.1123,.4354;2.8033,-.0758,1.3628;2.0325,-2.2277,.2874;2.6613,-1.2757,-1.0689; Gaussian 16 GINC-N7637 ZW519 A-TS-ethane-ABO-fo_tight_redo ES64L-G16RevC.02 69 C1[X(C9H16)] 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.033,-.0785,-.016;-2.1025,-.0016,-1.1032;-2.014,.8228,.6015;-3.9804,-.0479,.0895;-4.2375,-.1211,1.1533;-4.3032,.9031,-.3513;-4.3352,-.9129,-.4835;-2.0288,-1.0592,.4601;-.1465,-.044,-.0938;.3711,1.2978,-.6367;.5498,-.1136,1.2721;.4975,-1.1175,-.8481;1.8664,1.2395,-.1814;.2593,1.3827,-1.7276;-.1614,2.1487,-.1762;1.9565,-.0621,.661;.3422,-1.0454,1.8209;.3169,.7455,1.9214;1.8895,-1.288,-.2811;.2502,-1.3328,-1.8926;2.5639,1.2229,-1.0328;2.128,2.1123,.4354;2.8033,-.0758,1.3628;2.0325,-2.2277,.2874;2.6613,-1.2757,-1.0689; A-TS-ethane-ABO-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 12 1 1 12 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 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/9525084.1.houk_pod_gold.q/Gau-12805.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 1 1 4 4 4 9 9 9 10 10 10 11 11 11 12 12 13 13 13 16 16 19 19 2 3 4 8 9 5 6 7 10 11 12 13 14 15 16 17 18 19 20 16 21 22 19 23 24 25 1.0922 1.0927 1.9504 1.0901 1.8885 1.0969 1.0968 1.0967 1.5372 1.5347 1.4616 1.5641 1.0999 1.1044 1.5347 1.1011 1.1018 1.5126 1.0947 1.553 1.1007 1.1004 1.5475 1.0999 1.1076 1.103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 2 3 3 3 4 8 1 1 1 5 5 6 1 1 1 10 10 11 9 9 9 13 13 14 9 9 9 16 16 17 9 9 19 10 10 10 16 16 21 11 11 11 13 13 19 12 12 12 16 16 24 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 3 4 8 9 4 8 9 8 9 5 6 7 6 7 7 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 20 16 21 22 21 22 22 13 19 23 19 23 23 16 24 25 24 25 25 120.3706 89.3822 119.8865 91.2171 88.5011 119.6829 89.4755 89.6777 91.7518 106.5843 106.6044 106.4007 112.253 112.2309 112.2529 111.522 114.5628 116.6181 101.604 108.0899 103.0688 100.7492 112.5445 111.281 112.8783 111.6088 107.7648 93.4347 113.3551 113.1583 113.5546 113.717 109.0477 107.1439 122.4977 122.914 104.1621 112.4099 111.1541 111.7255 110.3016 107.1432 101.0062 100.1421 116.8175 109.3418 113.6577 114.3281 100.3019 114.0066 112.0204 110.7341 113.3062 106.6029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 4 4 1 1 9 9 2 2 -1 -2 180.5993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0056 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 8 8 8 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 1 1 10 10 11 11 9 9 9 14 14 14 15 15 15 9 9 9 17 17 17 18 18 18 9 9 9 20 20 20 10 10 10 21 21 21 22 22 22 11 11 11 13 13 13 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 5 6 7 5 6 7 5 6 7 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 19 20 19 20 16 21 22 16 21 22 16 21 22 13 19 23 13 19 23 13 19 23 16 24 25 16 24 25 11 19 23 11 19 23 11 19 23 12 24 25 12 24 25 12 24 25 179.7639 -60.1609 59.8195 -59.8333 60.2419 -179.7778 59.871 179.9462 -60.0734 64.571 179.2778 -60.2481 -55.7957 58.9112 179.3853 -175.4768 -60.7699 59.7042 162.9737 -76.5442 44.5349 40.484 160.9661 -77.9548 -67.5704 52.9117 173.9909 179.7441 62.2286 -62.6149 -59.8828 -177.3982 57.7582 52.0232 -65.4923 169.6642 -154.2864 55.1704 79.1728 -71.3704 -27.8685 -178.4117 -4.8389 116.2927 -123.6115 -125.0825 -3.9509 116.1449 113.3608 -125.5076 -5.4118 55.2474 -56.9351 179.0529 172.5961 60.4136 -63.5984 -61.9265 -174.109 61.879 -8.5814 109.7687 -129.0645 141.8104 -99.8396 21.3273 -32.1473 72.8273 -158.0902 -153.7342 -48.7596 80.3229 87.2058 -167.8196 -38.7371 41.8035 -78.9236 161.3574 -63.7619 175.5109 55.7919 167.5254 46.7982 -72.9207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.14434 0.00137 0.00175 0.00329 0.00405 0.01028 0.01477 0.01746 0.02057 0.02229 0.02682 0.02767 0.02950 0.03277 0.03780 0.03965 0.04049 0.04062 0.04146 0.04255 0.04320 0.04555 0.04904 0.05295 0.05419 0.05524 0.05695 0.05842 0.06010 0.06460 0.06884 0.07107 0.07985 0.08051 0.08598 0.08608 0.08679 0.08919 0.09804 0.10633 0.11297 0.11428 0.11806 0.14211 0.18347 0.20524 0.21430 0.21810 0.22387 0.24334 0.26579 0.27952 0.31308 0.32464 0.33112 0.33652 0.33881 0.33947 0.34170 0.34198 0.34290 0.34413 0.35267 0.35410 0.35544 0.35578 0.35881 0.35988 0.36492 R3 R5 A7 A5 A2 1 -0.61696 0.60296 -0.20082 0.19204 0.19012 A4 A8 A9 R11 A12 Angle between quadratic step and forces= 90.00 degrees. 1 0.00000038 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 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.06394 2.06496 3.68581 2.06000 3.56870 2.07277 2.07268 2.07241 2.90497 2.90019 2.76198 2.95581 2.07858 2.08693 2.90011 2.08087 2.08203 2.85844 2.06877 2.93468 2.08010 2.07938 2.92436 2.07847 2.09298 2.08441 2.10086 1.56001 2.09241 1.59204 1.54464 2.08886 1.56164 1.56517 1.60137 1.86025 1.86060 1.85704 1.95918 1.95880 1.95918 1.94643 1.99950 2.03537 1.77332 1.88653 1.79889 1.75841 1.96427 1.94222 1.97010 1.94794 1.88085 1.63074 1.97842 1.97499 1.98190 1.98474 1.90324 1.87001 2.13799 2.14525 1.81797 1.96192 1.94000 1.94998 1.92513 1.87000 1.76289 1.74781 2.03885 1.90838 1.98370 1.99540 1.75060 1.98979 1.95513 1.93267 1.97757 1.86057 3.15205 3.10678 3.13747 -1.05001 1.04405 -1.04429 1.05142 -3.13771 1.04495 3.14065 -1.04848 1.12698 3.12899 -1.05153 -0.97382 1.02819 3.13086 -3.06265 -1.06064 1.04203 2.84443 -1.33595 0.77728 0.70658 2.80939 -1.36057 -1.17933 0.92348 3.03671 3.13713 1.08609 -1.09284 -1.04515 -3.09618 1.00807 0.90798 -1.14306 2.96120 -2.69281 0.96290 1.38183 -1.24565 -0.48640 -3.11387 -0.08445 2.02969 -2.15743 -2.18310 -0.06896 2.02711 1.97852 -2.19052 -0.09445 0.96425 -0.99371 3.12506 3.01237 1.05442 -1.11000 -1.08082 -3.03878 1.07999 -0.14977 1.91582 -2.25260 2.47506 -1.74253 0.37223 -0.56108 1.27108 -2.75919 -2.68317 -0.85101 1.40190 1.52203 -2.92900 -0.67609 0.72961 -1.37748 2.81622 -1.11286 3.06324 0.97375 2.92387 0.81678 -1.27271 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 2.06394 2.06496 3.68581 2.06000 3.56870 2.07277 2.07268 2.07241 2.90497 2.90019 2.76198 2.95581 2.07858 2.08693 2.90011 2.08087 2.08203 2.85844 2.06877 2.93468 2.08010 2.07938 2.92436 2.07847 2.09298 2.08441 2.10086 1.56001 2.09241 1.59204 1.54464 2.08886 1.56164 1.56517 1.60137 1.86025 1.86060 1.85704 1.95918 1.95880 1.95918 1.94643 1.99950 2.03537 1.77332 1.88653 1.79889 1.75841 1.96427 1.94222 1.97010 1.94794 1.88085 1.63074 1.97842 1.97499 1.98190 1.98474 1.90324 1.87001 2.13799 2.14525 1.81797 1.96192 1.94000 1.94998 1.92513 1.87000 1.76289 1.74781 2.03885 1.90838 1.98370 1.99540 1.75060 1.98979 1.95513 1.93267 1.97757 1.86057 3.15205 3.10678 3.13747 -1.05001 1.04405 -1.04429 1.05142 -3.13771 1.04495 3.14065 -1.04848 1.12698 3.12899 -1.05153 -0.97382 1.02819 3.13086 -3.06265 -1.06064 1.04204 2.84443 -1.33595 0.77728 0.70658 2.80939 -1.36057 -1.17933 0.92348 3.03671 3.13713 1.08609 -1.09284 -1.04515 -3.09618 1.00807 0.90798 -1.14306 2.96120 -2.69281 0.96290 1.38183 -1.24565 -0.48640 -3.11387 -0.08445 2.02969 -2.15743 -2.18310 -0.06896 2.02711 1.97852 -2.19052 -0.09445 0.96425 -0.99371 3.12506 3.01237 1.05442 -1.11000 -1.08082 -3.03878 1.07999 -0.14977 1.91582 -2.25260 2.47506 -1.74253 0.37223 -0.56108 1.27108 -2.75919 -2.68317 -0.85101 1.40190 1.52203 -2.92900 -0.67609 0.72961 -1.37748 2.81622 -1.11286 3.06324 0.97375 2.92387 0.81678 -1.27271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000002 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES 8.082931e-15 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 1 1 4 4 4 9 9 9 10 10 10 11 11 11 12 12 13 13 13 16 16 19 19 2 3 4 8 9 5 6 7 10 11 12 13 14 15 16 17 18 19 20 16 21 22 19 23 24 25 1.0922 1.0927 1.9504 1.0901 1.8885 1.0969 1.0968 1.0967 1.5372 1.5347 1.4616 1.5641 1.0999 1.1044 1.5347 1.1011 1.1018 1.5126 1.0947 1.553 1.1007 1.1004 1.5475 1.0999 1.1076 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 2 3 3 3 4 8 1 1 1 5 5 6 1 1 1 10 10 11 9 9 9 13 13 14 9 9 9 16 16 17 9 9 19 10 10 10 16 16 21 11 11 11 13 13 19 12 12 12 16 16 24 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 3 4 8 9 4 8 9 8 9 5 6 7 6 7 7 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 20 16 21 22 21 22 22 13 19 23 19 23 23 16 24 25 24 25 25 120.3706 89.3822 119.8865 91.2171 88.5011 119.6829 89.4755 89.6777 91.7518 106.5843 106.6044 106.4007 112.253 112.2309 112.2529 111.522 114.5628 116.6181 101.604 108.0899 103.0688 100.7492 112.5445 111.281 112.8783 111.6088 107.7648 93.4347 113.3551 113.1583 113.5546 113.717 109.0477 107.1439 122.4977 122.914 104.1621 112.4099 111.1541 111.7255 110.3016 107.1432 101.0062 100.1421 116.8175 109.3418 113.6577 114.3281 100.3019 114.0066 112.0204 110.7341 113.3062 106.6029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 4 1 9 2 -1 180.5993 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 8 8 8 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 1 1 10 10 11 11 9 9 9 14 14 14 15 15 15 9 9 9 17 17 17 18 18 18 9 9 9 20 20 20 10 10 10 21 21 21 22 22 22 11 11 11 13 13 13 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 5 6 7 5 6 7 5 6 7 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 19 20 19 20 16 21 22 16 21 22 16 21 22 13 19 23 13 19 23 13 19 23 16 24 25 16 24 25 11 19 23 11 19 23 11 19 23 12 24 25 12 24 25 12 24 179.7639 -60.1609 59.8195 -59.8333 60.2419 -179.7778 59.871 179.9462 -60.0734 64.571 179.2778 -60.2481 -55.7957 58.9112 179.3853 -175.4768 -60.7699 59.7042 162.9737 -76.5442 44.5349 40.484 160.9661 -77.9548 -67.5704 52.9117 173.9909 179.7441 62.2286 -62.6149 -59.8828 -177.3982 57.7582 52.0232 -65.4923 169.6642 -154.2864 55.1704 79.1728 -71.3704 -27.8685 -178.4117 -4.8389 116.2927 -123.6115 -125.0825 -3.9509 116.1449 113.3608 -125.5076 -5.4118 55.2474 -56.9351 179.0529 172.5961 60.4136 -63.5984 -61.9265 -174.109 61.879 -8.5814 109.7687 -129.0645 141.8104 -99.8396 21.3273 -32.1473 72.8273 -158.0902 -153.7342 -48.7596 80.3229 87.2058 -167.8196 -38.7371 41.8035 -78.9236 161.3574 -63.7619 175.5109 55.7919 167.5254 46.7982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 215 A 206 A 206 337 215 35 35 469.5400274010 25 25 25 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 -0.0177993976 0.000000 1.092191 0.000000 1.092729 1.895719 0.000000 1.950446 2.225125 2.210610 0.000000 2.495719 3.108750 2.477735 1.096864 0.000000 2.495978 2.495423 2.480886 1.096818 1.821348 0.000000 2.492956 2.489828 3.094849 1.096671 1.820991 1.821187 0.000000 1.090107 1.888844 1.887365 2.229048 2.497756 3.111595 2.496231 0.000000 1.888474 2.201553 2.173157 3.838286 4.277560 4.271064 4.295603 2.209193 0.000000 2.838919 2.832859 2.729035 4.612345 5.143582 4.699640 5.201932 3.538067 1.537242 0.000000 2.886389 3.562224 2.810629 4.682423 4.788722 5.217363 5.252058 2.864019 1.534713 2.380662 0.000000 2.859347 2.840889 3.489188 4.698425 5.236323 5.232342 4.850773 2.845567 1.461577 2.427885 2.346482 0.000000 4.119451 4.259384 3.980467 5.992938 6.394500 6.181110 6.571425 4.568128 2.388847 1.564149 2.382632 2.806011 0.000000 3.212420 2.807917 3.302471 4.829425 5.548158 4.789643 5.284582 3.998027 2.206704 1.099939 3.364788 2.661120 2.234766 0.000000 2.913657 3.041651 2.407322 4.413685 4.851221 4.328663 5.185479 3.766002 2.194315 1.104356 2.778713 3.399120 2.222259 1.780651 0.000000 4.046646 4.426304 4.068431 5.964395 6.213850 6.414149 6.451351 4.113120 2.234451 2.459040 1.534672 2.349475 1.552965 3.267042 3.173937 0.000000 3.154511 3.951819 3.244888 4.762131 4.719529 5.485975 5.215978 2.733852 2.215346 3.395782 1.101148 2.674483 3.398947 4.300551 3.800577 2.217745 0.000000 3.155121 3.944673 2.679825 4.738374 4.699321 5.151314 5.493325 3.300752 2.213409 2.617594 1.101761 3.342727 2.658287 3.704696 2.568557 2.220197 1.793954 0.000000 4.113287 4.273942 4.524573 6.010858 6.399895 6.569284 6.239229 3.994328 2.393244 3.019632 2.363555 1.512624 2.529503 3.447107 4.003450 1.547505 2.621262 3.385102 0.000000 3.210654 2.816116 3.999271 4.845415 5.557474 5.301792 4.815371 3.286961 2.248106 2.917514 3.404640 1.094743 3.486622 2.720491 3.903361 3.323689 3.725735 4.344010 2.299151 0.000000 4.884642 4.824979 4.877355 6.760366 7.269417 6.908293 7.243031 5.341344 3.135782 2.229560 3.339997 3.127617 1.100741 2.412434 3.002971 2.211073 4.269031 3.742171 2.706408 3.553065 0.000000 4.724177 4.973306 4.341304 6.488346 6.784023 6.591055 7.195122 5.228600 3.178551 2.213500 2.854060 3.838997 1.100359 2.950141 2.369924 2.192780 3.883284 2.712248 3.483140 4.562278 1.771004 0.000000 5.029018 5.491251 4.959189 6.902186 7.044020 7.375575 7.420761 5.013102 3.289966 3.435158 2.255658 3.360046 2.234332 4.260289 4.013211 1.099879 2.684535 2.677400 2.237606 4.323871 2.735454 2.470598 0.000000 4.608623 4.897698 5.077249 6.398855 6.670829 7.095869 6.547535 4.229587 3.108312 4.005396 2.763573 2.208596 3.502617 4.498837 4.917363 2.198873 2.570228 3.801687 1.107559 2.954632 3.732566 4.343555 2.526096 0.000000 4.957737 4.931407 5.390106 6.852893 7.339298 7.332637 7.030340 4.937854 3.217417 3.472013 3.360018 2.180784 2.783091 3.642908 4.526697 2.227579 3.712456 4.303909 1.103022 2.548553 2.500790 3.745133 2.715389 1.772425 0.000000 C9H16 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 0 108.0963 AuxInfo=1/0/N:1;4;9;10;11;12;13;16;19;2;3;5;6;7;8;14;15;17;18;20;21;22;23;24;25/rA:25nC0H0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.033,-.0785,-.016;-2.1025,-.0017,-1.1032;-2.014,.8228,.6015;-3.9804,-.0479,.0895;-4.2375,-.1211,1.1533;-4.3032,.9031,-.3513;-4.3352,-.913,-.4835;-2.0288,-1.0592,.4601;-.1465,-.044,-.0938;.3711,1.2978,-.6367;.5498,-.1136,1.2721;.4975,-1.1175,-.8481;1.8664,1.2395,-.1814;.2593,1.3827,-1.7276;-.1614,2.1487,-.1762;1.9565,-.0621,.661;.3422,-1.0454,1.8209;.3169,.7455,1.9214;1.8895,-1.288,-.2811;.2502,-1.3328,-1.8926;2.5639,1.223,-1.0327;2.128,2.1123,.4354;2.8033,-.0758,1.3628;2.0325,-2.2277,.2874;2.6613,-1.2757,-1.0689; 3.1328047 0.9376124 0.8747373 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= 215 215 215 215 215 MxSgAt= 25 MxSgA2= 25. 1 open 1 1 1 -352.030273866767 -352.030273867 1 0.8709 3.475577628801e+02 -1.751461986003e+03 5.823517212531e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127278 LenY= 3221080612 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. 0.8709 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7493 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=926158953. 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= 21321 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.53D-14 1.28D-09 XBig12= 1.40D+02 5.27D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.53D-14 1.28D-09 XBig12= 8.40D+00 5.76D-01. 75 vectors produced by pass 2 Test12= 1.53D-14 1.28D-09 XBig12= 2.80D-01 9.17D-02. 75 vectors produced by pass 3 Test12= 1.53D-14 1.28D-09 XBig12= 6.10D-03 1.65D-02. 75 vectors produced by pass 4 Test12= 1.53D-14 1.28D-09 XBig12= 6.03D-05 1.58D-03. 75 vectors produced by pass 5 Test12= 1.53D-14 1.28D-09 XBig12= 4.87D-07 8.76D-05. 75 vectors produced by pass 6 Test12= 1.53D-14 1.28D-09 XBig12= 4.17D-09 8.44D-06. 33 vectors produced by pass 7 Test12= 1.53D-14 1.28D-09 XBig12= 2.79D-11 4.31D-07. 4 vectors produced by pass 8 Test12= 1.53D-14 1.28D-09 XBig12= 1.85D-13 3.49D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.28D-09 XBig12= 1.42D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 564 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.969 -6.088 90.822 -3.977 1.867 86.690 141.014 -5.769 100.923 -3.850 2.670 99.298 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 C H H C H H H H C C C C C H H C H H C H H H H H H 13 1 1 13 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.03163 -0.02033 -0.02006 -0.36931 0.00576 0.00582 0.00573 -0.01955 -0.36015 0.09027 0.01513 0.22664 -0.02251 -0.00024 0.00298 -0.01922 -0.00076 -0.00002 -0.05265 -0.00984 0.00019 -0.00053 -0.00062 0.02011 0.00881 -17.78007 -45.43072 -44.84135 -207.58735 12.86448 13.00582 12.81643 -43.69144 -202.43727 50.74271 8.50250 127.39562 -12.65220 -0.54480 6.65312 -10.80102 -1.69925 -0.04743 -29.59663 -22.00256 0.41529 -1.17961 -1.38144 44.95262 19.68183 -6.34437 -16.21081 -16.00051 -74.07233 4.59037 4.64080 4.57322 -15.59019 -72.23465 18.10626 3.03390 45.45793 -4.51462 -0.19440 2.37400 -3.85407 -0.60633 -0.01692 -10.56081 -7.85106 0.14819 -0.42092 -0.49293 16.04021 7.02297 -5.93079 -15.15406 -14.95747 -69.24369 4.29113 4.33827 4.27510 -14.57389 -67.52580 16.92594 2.83613 42.49461 -4.22032 -0.18173 2.21924 -3.60283 -0.56681 -0.01582 -9.87237 -7.33926 0.13853 -0.39348 -0.46080 14.99458 6.56515 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 0.159705 -0.003867 -0.009595 -0.586398 0.001370 -0.001156 -0.001564 -0.003188 -0.497238 -0.024584 -0.000859 -0.189652 -0.017461 -0.007809 -0.000402 -0.021525 -0.005463 -0.002258 -0.000126 -0.040786 -0.001061 -0.001546 -0.001274 0.004729 0.010203 -0.077735 0.001153 0.006573 0.294464 0.036987 -0.022913 -0.013190 0.002335 0.259420 0.054130 0.002144 0.410806 0.012058 0.006746 -0.001007 0.015699 -0.001644 0.003997 0.006683 -0.017700 0.004374 0.001185 0.000081 -0.004615 -0.005504 -0.081970 0.002714 0.003022 0.291934 -0.038357 0.024069 0.014754 0.000854 0.237818 -0.029546 -0.001285 -0.221154 0.005403 0.001062 0.001409 0.005826 0.007107 -0.001739 -0.006556 0.058486 -0.003314 0.000361 0.001193 -0.000115 -0.004699 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 -0.015138 -0.005301 -0.004756 0.010333 -0.001309 0.019638 -0.019829 0.001070 -0.043208 0.022490 0.004769 0.511516 -0.000997 -0.004217 -0.006415 0.002409 0.001674 -0.002031 0.018875 0.030714 0.003704 -0.000077 0.001545 -0.005480 -0.000404 -0.015009 0.005184 -0.002544 0.046326 0.018578 -0.007724 -0.011622 -0.007168 0.006535 -0.000711 0.000929 -0.261097 -0.002546 0.001936 -0.003198 0.005894 -0.003364 -0.003819 -0.000546 0.022746 0.001630 0.000543 0.002546 0.008985 -0.000100 0.002007 -0.001283 0.004489 -0.000369 0.005390 0.028141 -0.033330 -0.001141 0.005075 -0.005368 0.011256 -0.489664 0.004496 -0.002385 0.004750 0.016254 0.006007 0.000743 -0.002472 0.003702 0.000258 0.000374 0.002084 -0.005109 0.000872 0.0455 -0.2325 0.9715 0.0761 0.9705 0.2287 0.9961 -0.0635 -0.0619 -0.0832 -0.0784 0.1616 -11.158 -10.527 21.686 -3.982 -3.756 7.738 -3.722 -3.511 7.234 1 C 13 0.8437 0.4152 -0.3404 -0.0897 0.7341 0.6731 0.5293 -0.5373 0.6565 -0.0086 6.0E-4 0.0079 -4.571 0.333 4.238 -1.631 0.119 1.512 -1.525 0.111 1.414 2 H 1 0.9666 0.2359 0.0998 0.0452 -0.5406 0.8401 -0.2521 0.8075 0.5332 -0.011 -0.0 0.011 -5.879 -0.002 5.881 -2.098 -0.001 2.098 -1.961 -0.001 1.962 3 H 1 0.9986 -0.0117 -0.0525 0.0402 -0.4873 0.8723 0.0358 0.8731 0.4862 -0.589 0.2943 0.2947 -79.032 39.489 39.544 -28.201 14.091 14.11 -26.362 13.172 13.19 4 C 13 -0.3655 -0.066 0.9285 0.9308 -0.0264 0.3646 4.0E-4 0.9975 0.0711 -0.0461 0.0087 0.0374 -24.573 4.633 19.939 -8.768 1.653 7.115 -8.197 1.545 6.651 5 H 1 -0.4254 0.8226 -0.3774 0.9041 0.3674 -0.2183 0.0409 0.434 0.9 -0.046 0.0087 0.0373 -24.532 4.637 19.896 -8.754 1.654 7.099 -8.183 1.547 6.637 6 H 1 0.4512 0.7469 0.4884 0.8914 -0.3517 -0.2858 0.0417 -0.5643 0.8245 -0.047 0.01 0.037 -25.057 5.328 19.729 -8.941 1.901 7.04 -8.358 1.777 6.581 7 H 1 0.7982 -0.0152 0.6022 -0.1859 0.9446 0.2703 -0.573 -0.3277 0.7511 -0.0086 0.0018 0.0068 -4.598 0.959 3.639 -1.641 0.342 1.298 -1.534 0.32 1.214 8 H 1 0.9983 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