Gaussian 09 GINC-KIMIK2025 CBGUSER 000251310 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:6,7,16,14,15,12,13,5,9,4,8,11,10,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.1,15.1/rA:32O1OO1CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s8;s2s3s9;s2;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15196.inp" -scrdir="/scratch/" chk=000251310.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 8 10 11 10 5 6 7 17 8 18 19 20 21 22 23 24 25 9 10 26 27 12 13 14 28 15 29 16 30 16 31 32 1.2055 1.3869 1.4038 1.2019 1.5512 1.5299 1.5302 1.121 1.5069 1.112 1.105 1.1015 1.0932 1.0967 1.0995 1.0952 1.0952 1.5314 1.4995 1.1174 1.1118 1.4044 1.395 1.3943 1.087 1.3995 1.092 1.4017 1.0898 1.3977 1.0902 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 5 5 5 6 6 7 4 4 4 8 8 18 4 4 4 20 20 21 4 4 4 23 23 24 1 1 5 8 8 8 10 10 26 2 2 3 2 2 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 6 7 17 7 17 17 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 5 9 9 10 26 27 26 27 27 3 9 9 12 13 13 14 28 28 15 29 29 16 30 30 16 31 31 15 32 32 123.9454 111.5617 110.8745 106.4572 111.1554 108.2603 108.3304 111.8597 108.6454 109.584 108.6757 111.984 105.8591 112.2633 112.2124 110.9943 107.686 106.1312 107.223 111.8808 111.8272 111.4442 106.6697 107.0875 107.6473 123.6005 120.6888 115.675 112.203 108.1486 111.7465 110.6248 108.3336 105.5921 124.1735 106.5821 129.1828 112.0153 125.0506 122.9165 117.9769 120.1472 121.8748 117.7804 121.3892 120.8303 120.4306 119.6636 119.9058 120.6925 119.2946 120.0128 120.2029 119.8049 119.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 11 11 10 10 6 6 6 7 7 7 17 17 17 5 5 5 7 7 7 17 17 17 5 5 5 6 6 6 17 17 17 4 4 18 18 19 19 1 1 1 5 5 5 8 8 26 26 27 27 2 2 13 13 2 2 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31 31 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 9 12 13 8 18 19 8 18 19 8 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 9 1 9 1 9 10 26 27 10 26 27 2 3 2 3 2 3 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 -2.4926 -179.8653 168.9822 -12.5128 -60.2609 179.7724 64.5481 64.2115 -55.7553 -170.9795 -178.1676 61.8657 -53.3585 67.2365 -54.2136 -174.1652 -57.0783 -178.5284 61.52 -175.9461 62.6038 -57.3478 -58.6186 60.9752 -178.4824 66.0842 -174.322 -53.7796 -175.0901 -55.4963 65.0461 -83.3678 98.7962 36.5811 -141.2549 153.1668 -24.6692 50.8925 -71.3947 172.8021 -131.2034 106.5094 -9.2939 -125.1223 57.6821 -4.2528 178.5515 111.0415 -66.1542 178.4405 -1.1931 -0.1016 -179.7351 -178.3407 1.8162 0.0082 -179.8349 0.1556 -179.8503 179.7825 -0.2235 0.032 179.9737 179.876 -0.1824 -0.1199 179.9534 179.886 -0.0407 0.023 179.9496 -179.9182 0.0083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 170 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7297 LenP2D= 23902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.27D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00175 0.00317 0.00334 0.00429 0.00545 0.00603 0.01951 0.02021 0.02069 0.02088 0.02103 0.02107 0.02119 0.02124 0.02135 0.02142 0.02520 0.03806 0.04482 0.04644 0.04982 0.05057 0.05236 0.05388 0.05497 0.05544 0.05593 0.05739 0.06527 0.09007 0.10272 0.12694 0.13279 0.15720 0.15870 0.15987 0.16000 0.16002 0.16007 0.16028 0.16085 0.16105 0.16153 0.16234 0.17280 0.18959 0.21891 0.21955 0.22010 0.22197 0.23876 0.25053 0.25159 0.25355 0.25745 0.26568 0.28724 0.29483 0.30039 0.30807 0.31533 0.31945 0.32343 0.32655 0.32875 0.33167 0.33542 0.33824 0.34136 0.34231 0.34300 0.34425 0.34605 0.34742 0.34821 0.34989 0.35168 0.36141 0.40839 0.41617 0.42846 0.44540 0.45736 0.45844 0.46271 0.50786 0.62464 0.82922 1.01349 RFO step: Lambda=-1.58299295D-08. 1 2 3 0.00308814 0.00000507 0.00000000 0.00000283 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.37436 2.65143 2.70685 2.35742 2.96836 2.92579 2.92144 2.09751 2.88412 2.09105 2.09105 2.09083 2.09196 2.08836 2.08599 2.08897 2.08978 2.92441 2.86484 2.08963 2.08667 2.66981 2.67281 2.66457 2.06753 2.67351 2.05982 2.67457 2.06980 2.66957 2.07032 2.06962 2.18556 1.95981 1.95515 1.83385 1.94127 1.88215 1.88540 1.97792 1.88708 1.90116 1.88271 1.91937 1.89363 1.94470 1.95121 1.92409 1.89066 1.87261 1.87752 1.94234 1.94282 1.92397 1.87562 1.88972 1.88733 2.13790 2.12417 2.02112 1.96633 1.87947 1.89420 1.93066 1.90544 1.88569 2.19454 1.90486 2.18369 1.97242 2.18949 2.12124 2.08359 2.07709 2.12250 2.06184 2.10764 2.11370 2.09714 2.08660 2.09944 2.11569 2.07350 2.09400 2.08688 2.09778 2.09852 -0.05563 3.07160 3.07952 -0.07239 -1.02430 -3.11036 1.11825 1.17493 -0.91113 -2.96570 -3.06553 1.13160 -0.92297 1.18816 -0.93029 -3.01783 -1.01859 -3.13704 1.05860 -3.08290 1.08183 -1.00571 -1.08905 1.00279 3.09712 1.12027 -3.07108 -0.97675 -3.10057 -1.00873 1.08560 -1.31106 1.82924 0.77750 -2.36538 2.83968 -0.30321 0.19135 -1.94240 2.30353 -2.94896 1.20048 -0.83678 -1.61004 1.51731 0.49460 -2.66124 2.56740 -0.58844 3.13366 -0.00226 0.00193 -3.13400 -3.13137 0.01176 -0.00092 -3.14098 -0.00089 -3.13983 3.13488 -0.00406 -0.00114 3.13981 3.13892 -0.00332 -0.00110 -3.14081 3.13782 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0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00004 -0.00328 -0.00385 0.00005 0.00011 0.00002 0.00006 0.00011 0.00003 0.00004 0.00010 0.00002 0.00021 0.00025 0.00026 0.00027 0.00030 0.00031 0.00024 0.00028 0.00029 0.00037 0.00036 0.00036 0.00042 0.00041 0.00041 0.00040 0.00040 0.00040 -0.00051 -0.00049 -0.00055 -0.00053 -0.00052 -0.00050 -0.00005 0.00001 -0.00019 -0.00007 -0.00001 -0.00021 -0.00032 -0.00056 -0.00051 -0.00074 -0.00006 -0.00030 -0.00052 -0.00052 0.00002 0.00002 0.00062 0.00091 0.00001 0.00030 -0.00003 -0.00004 -0.00004 -0.00004 -0.00002 0.00001 -0.00031 -0.00029 0.00002 0.00003 0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00002 -0.00002 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-0.00001 -0.00005 -0.00002 -0.00002 0.00001 -0.00004 0.00009 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00020 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00010 0.00012 -0.00008 -0.00002 -0.00001 -0.00002 0.00000 0.00003 -0.00007 -0.00001 0.00000 0.00000 0.00004 0.00003 0.00001 -0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00005 0.00002 -0.00002 -0.00002 0.00005 -0.00004 0.00000 -0.00016 0.00001 -0.00013 0.00006 0.00006 0.00017 -0.00004 -0.00004 0.00008 0.00008 -0.00008 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00035 0.00027 -0.00451 -0.00519 0.00016 0.00019 0.00018 0.00018 0.00021 0.00020 0.00013 0.00016 0.00015 0.00032 0.00031 0.00034 0.00034 0.00033 0.00036 0.00035 0.00034 0.00037 0.00010 0.00010 0.00010 0.00019 0.00019 0.00019 0.00017 0.00017 0.00016 -0.00023 -0.00034 -0.00029 -0.00040 -0.00024 -0.00034 -0.00082 -0.00080 -0.00094 -0.00072 -0.00070 -0.00084 0.00018 0.00010 0.00013 0.00004 0.00041 0.00033 -0.00061 -0.00062 0.00005 0.00004 0.00071 0.00109 -0.00003 0.00035 -0.00006 -0.00005 -0.00005 -0.00004 0.00003 0.00003 -0.00035 -0.00035 0.00006 0.00003 0.00005 0.00002 -0.00004 -0.00002 -0.00005 -0.00002 2.37433 2.65153 2.70682 2.35739 2.96838 2.92578 2.92146 2.09752 2.88409 2.09103 2.09104 2.09083 2.09197 2.08835 2.08599 2.08897 2.08977 2.92461 2.86479 2.08959 2.08666 2.66980 2.67280 2.66457 2.06753 2.67348 2.05982 2.67456 2.06980 2.66958 2.07032 2.06961 2.18546 1.95993 1.95508 1.83384 1.94126 1.88213 1.88540 1.97795 1.88702 1.90115 1.88271 1.91937 1.89367 1.94474 1.95122 1.92405 1.89065 1.87263 1.87751 1.94232 1.94280 1.92402 1.87564 1.88970 1.88731 2.13795 2.12413 2.02111 1.96617 1.87948 1.89406 1.93072 1.90551 1.88586 2.19450 1.90482 2.18377 1.97250 2.18941 2.12123 2.08358 2.07711 2.12248 2.06186 2.10763 2.11369 2.09715 2.08659 2.09944 2.11567 2.07352 2.09400 2.08688 2.09778 2.09852 -0.05528 3.07187 3.07502 -0.07758 -1.02414 -3.11018 1.11842 1.17511 -0.91092 -2.96551 -3.06539 1.13176 -0.92283 1.18848 -0.92998 -3.01749 -1.01825 -3.13671 1.05896 -3.08254 1.08218 -1.00534 -1.08895 1.00289 3.09722 1.12046 -3.07089 -0.97656 -3.10040 -1.00856 1.08576 -1.31129 1.82890 0.77721 -2.36578 2.83944 -0.30355 0.19052 -1.94320 2.30259 -2.94968 1.19978 -0.83761 -1.60986 1.51741 0.49473 -2.66119 2.56781 -0.58811 3.13305 -0.00288 0.00197 -3.13396 -3.13066 0.01285 -0.00095 -3.14062 -0.00095 -3.13988 3.13483 -0.00410 -0.00111 3.13984 3.13856 -0.00368 -0.00104 -3.14078 3.13787 -0.00187 0.00210 -3.14135 -3.13884 0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.013884 0.003088 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.400449e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 8 10 11 10 5 6 7 17 8 18 19 20 21 22 23 24 25 9 10 26 27 12 13 14 28 15 29 16 30 16 31 32 1.2565 1.4031 1.4324 1.2475 1.5708 1.5483 1.546 1.11 1.5262 1.1065 1.1065 1.1064 1.107 1.1051 1.1039 1.1054 1.1059 1.5475 1.516 1.1058 1.1042 1.4128 1.4144 1.41 1.0941 1.4148 1.09 1.4153 1.0953 1.4127 1.0956 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 10 5 5 5 6 6 7 4 4 4 8 8 18 4 4 4 20 20 21 4 4 4 23 23 24 1 1 5 8 8 8 10 10 26 2 2 3 2 2 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 6 7 17 7 17 17 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 5 9 9 10 26 27 26 27 27 3 9 9 12 13 13 14 28 28 15 29 29 16 30 30 16 31 31 15 32 32 125.2233 112.2891 112.0221 105.072 111.2264 107.8391 108.0254 113.3266 108.1219 108.9287 107.8713 109.972 108.4968 111.4234 111.7961 110.2422 108.327 107.2928 107.5738 111.2879 111.3152 110.2352 107.4651 108.2728 108.136 122.4925 121.7061 115.8014 112.6626 107.6856 108.5296 110.6186 109.1739 108.0423 125.7378 109.1404 125.1162 113.0111 125.4484 121.5378 119.3808 119.0082 121.6102 118.1345 120.7591 121.1063 120.1574 119.5531 120.2893 121.2198 118.803 119.9772 119.5695 120.194 120.2365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 11 11 10 10 6 6 6 7 7 7 17 17 17 5 5 5 7 7 7 17 17 17 5 5 5 6 6 6 17 17 17 4 4 18 18 19 19 1 1 1 5 5 5 8 8 26 26 27 27 2 2 13 13 2 2 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 10 10 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 9 12 13 8 18 19 8 18 19 8 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 9 1 9 1 9 10 26 27 10 26 27 2 3 2 3 2 3 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 -3.1876 175.9899 176.4436 -4.1475 -58.6883 -178.2107 64.0708 67.3186 -52.2038 -169.9223 -175.6417 64.8359 -52.8825 68.0767 -53.3017 -172.909 -58.3608 -179.7393 60.6535 -176.637 61.9845 -57.6227 -62.3979 57.4558 177.452 64.1865 -175.9598 -55.9636 -177.6496 -57.796 62.2002 -75.118 104.8077 44.5477 -135.5265 162.7018 -17.3725 10.9633 -111.2911 131.9825 -168.9631 68.7825 -47.9439 -92.2482 86.9356 28.3385 -152.4777 147.1011 -33.7151 179.5454 -0.1298 0.1104 -179.5648 -179.4141 0.6737 -0.0525 -179.9646 -0.0511 -179.8991 179.6154 -0.2327 -0.0651 179.8977 179.8468 -0.1905 -0.0632 -179.9554 179.7837 -0.1085 0.1228 -179.985 -179.8395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:6,7,16,14,15,12,13,5,9,4,8,11,10,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.1,15.1/rA:32O1OO1CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s8;s2s3s9;s2;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.672908 0.000000 3.409333 2.289185 0.000000 3.212218 5.500552 4.130458 0.000000 2.394722 4.800076 4.095149 1.551208 0.000000 3.840298 5.051104 3.327204 1.529941 2.547808 0.000000 3.159896 5.985494 4.479171 1.530206 2.537589 2.524296 0.000000 1.205530 3.473630 3.085047 2.533315 1.506904 3.026458 3.053323 0.000000 2.383888 2.314923 2.443420 3.483772 2.572080 3.353786 4.285827 1.531394 0.000000 2.923787 1.386851 1.201874 4.202217 3.718018 3.680979 4.721753 2.515793 1.499509 0.000000 4.768959 1.403777 2.851287 6.638163 6.095199 6.042170 6.974541 4.740203 3.677199 2.463367 0.000000 5.764176 2.328282 4.206321 7.819995 7.104930 7.281558 8.226326 5.744458 4.592327 3.643415 1.404385 0.000000 5.215629 2.483113 2.796414 6.852309 6.601645 6.118477 6.990598 5.290616 4.436802 2.989811 1.394992 2.459170 0.000000 6.959579 3.618654 5.191206 9.030172 8.408904 8.412064 9.341456 7.026929 5.923508 4.841252 2.398692 1.394342 2.817200 0.000000 6.522151 3.720299 4.149703 8.221298 7.997520 7.444825 8.292483 6.669450 5.808226 4.379303 2.392577 2.811061 1.399489 2.426824 0.000000 7.288312 4.160609 5.170894 9.208850 8.802099 8.485510 9.373418 7.425780 6.436112 5.138683 2.763293 2.426675 2.430850 1.401691 1.397706 0.000000 4.183695 6.495359 5.163285 1.120963 2.155929 2.161486 2.162638 3.467174 4.368326 5.214001 7.671209 8.819103 7.918706 10.054488 9.289059 10.265959 0.000000 2.611636 5.569948 5.040269 2.178464 1.111985 3.496984 2.733326 2.140187 3.415510 4.604455 6.871408 7.817854 7.413915 9.128286 8.793326 9.563266 2.478926 0.000000 3.254315 4.970596 4.474463 2.185498 1.105016 2.829269 3.486207 2.176812 2.657431 3.979361 6.322333 7.223436 6.962359 8.569154 8.356680 9.070708 2.432596 1.768939 0.000000 3.437336 4.219307 2.291476 2.197984 2.884347 1.101549 2.782459 2.779443 2.910822 2.836561 5.088366 6.385788 5.060959 7.454514 6.374771 7.452324 3.101704 3.877689 3.311357 0.000000 4.355958 5.032357 3.575945 2.190989 2.777519 1.093217 3.489406 3.330829 3.276950 3.755223 6.077840 7.211378 6.304663 8.380287 7.627347 8.564226 2.535855 3.798711 2.617381 1.772069 0.000000 4.748728 5.941434 3.990521 2.178459 3.504734 1.096676 2.795979 4.054809 4.413515 4.564004 6.805405 8.094849 6.701707 9.143913 7.956842 9.085777 2.485332 4.333279 3.797048 1.757097 1.762894 0.000000 2.517592 5.304752 3.843097 2.191929 2.795568 2.847322 1.099528 2.723103 3.925802 4.118417 6.188137 7.452639 6.136130 8.507741 7.401230 8.488218 3.097158 3.071903 3.838090 2.663367 3.839451 3.244327 0.000000 3.396892 6.658079 5.387510 2.187973 2.811632 3.486331 1.095207 3.463583 4.876837 5.483499 7.700229 8.888221 7.797813 10.032108 9.097123 10.127940 2.486800 2.550342 3.773496 3.819769 4.346791 3.776442 1.760484 0.000000 4.150550 6.692949 4.916408 2.183229 3.501568 2.742310 1.095233 4.036283 5.125499 5.378340 7.571011 8.886477 7.416201 9.929457 8.660142 9.832059 2.543424 3.755679 4.337945 3.048741 3.770615 2.565266 1.765272 1.768132 0.000000 2.779125 2.308046 3.308356 4.380795 3.194441 4.414337 5.166894 2.158681 1.117446 2.162793 3.697475 4.301167 4.730996 5.687332 6.017545 6.419050 5.182716 3.809704 3.128741 4.027248 4.248036 5.491441 4.790525 5.608851 6.086451 0.000000 3.288121 2.987951 2.826891 3.381212 2.623550 3.015317 4.504686 2.200649 1.111787 2.129176 4.282518 5.152337 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4.355406 3.821443 1.781111 1.784803 0.000000 2.575589 5.655268 4.851317 2.201729 2.867106 2.852096 1.103858 2.880206 4.171722 4.749297 6.639276 7.655037 6.916498 8.784461 8.154185 9.011744 3.096167 3.111691 3.898855 2.661261 3.863168 3.228632 0.000000 3.436163 6.649430 6.283278 2.203267 2.828920 3.521405 1.105436 3.544241 5.006486 5.915147 7.749229 8.573332 8.255588 9.767778 9.492381 10.189751 2.503163 2.533687 3.787125 3.845384 4.385668 3.805085 1.781274 0.000000 4.215682 7.198854 6.233091 2.189874 3.543094 2.770974 1.105861 4.174210 5.365683 6.177293 8.282632 9.314972 8.567582 10.494414 9.843401 10.738461 2.516091 3.760096 4.356753 3.101435 3.800162 2.570716 1.790788 1.790518 0.000000 3.088909 2.451243 3.296325 4.184685 2.905375 4.304965 5.181380 2.158090 1.105786 2.168340 3.868995 4.521612 4.895159 5.922424 6.208055 6.648985 4.830703 3.517754 2.621828 4.112590 4.004246 5.404971 4.996210 5.550887 6.120765 0.000000 3.206781 3.261270 2.664426 3.398536 2.761250 2.930978 4.486075 2.168010 1.104219 2.148764 4.577834 5.603847 5.176374 6.921209 6.582221 7.345277 4.145525 3.767305 2.575620 2.613297 2.571575 3.967194 4.305834 5.174935 5.210847 1.788412 0.000000 5.145657 2.529287 4.800503 7.818850 6.474626 8.078431 8.276073 5.249929 4.600607 3.928918 2.166150 1.094090 3.446007 2.191433 3.914575 3.450589 8.608178 6.630380 6.541252 7.552374 8.009849 9.149851 7.703721 8.416172 9.302636 4.177969 5.542733 0.000000 4.694829 2.812068 2.232928 7.107412 6.501072 6.716128 7.277620 5.016174 4.315410 2.809663 2.183015 3.454220 1.090012 3.934483 2.187019 3.454009 8.164511 7.112074 6.870074 5.742460 6.887808 7.516368 6.390895 7.870113 7.972416 4.892283 4.789425 4.341414 0.000000 7.150366 4.543176 6.380452 10.076083 8.827794 10.258141 10.350682 7.490251 6.869480 5.867326 3.428825 2.170555 3.939761 1.095289 3.439443 2.183234 10.944137 8.966317 8.991985 9.587343 10.263926 11.283096 9.628325 10.494147 11.336024 6.604236 7.765098 2.523800 5.029752 0.000000 6.809286 4.685455 4.733423 9.511580 8.825429 9.200309 9.547194 7.305603 6.660246 5.161446 3.417876 3.916386 2.166876 3.438027 1.095567 2.177734 10.576434 9.307013 9.213502 8.213208 9.392430 9.980750 8.589255 10.038246 10.248374 7.058729 7.225205 5.010077 2.505877 4.347742 0.000000 7.817473 5.335086 6.354210 10.781193 9.797043 10.720454 10.885183 8.310209 7.670189 6.328396 3.909387 3.441441 3.453270 2.182134 2.180204 1.095193 11.777496 10.090303 10.098949 9.854654 10.834930 11.629456 9.996291 11.186609 11.736850 7.737896 8.430276 4.360163 4.357114 2.518552 2.511587 0.000000 1.4981686 0.1990026 0.1937706 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7197 LenP2D= 23390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.91D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 184 184 184 184 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -729.301162658077 -729.262013885232 0.039148772845 -729.555821362343 -0.293807477111 -729.550761791444 0.005059570899 -729.659993513843 -0.109231722399 -729.693452032784 -0.033458518941 -729.694670670548 -0.001218637763 -729.694921120128 -0.000250449581 -729.694937904262 -0.000016784133 -729.695127347122 -0.000189442860 -729.695126954848 0.000000392274 -729.695127742059 -0.000000787210 -729.695127809689 -0.000000067631 -729.695127826539 -0.000000016850 -729.695127829989 -0.000000003450 -729.695127830042 -0.000000000053 -729.695127830066 -0.000000000025 -729.695127830055 0.000000000012 -729.695127830 18 7.270215381216e+02 -3.820687799198e+03 1.304868353237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18323167e-01 8.08674961e-01 -6.66034201e-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 27 28 29 30 31 32 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020052546 -0.073217982 0.023274074 -0.001882057 -0.004105691 -0.011242314 0.015793163 0.013375052 0.068013100 0.011046426 0.003624838 -0.000182596 0.015802126 -0.005982995 -0.011835474 -0.003980042 0.001859983 0.007284933 -0.001183314 -0.004872676 0.003700668 0.019343280 0.066352840 -0.027243270 0.004789933 0.012263596 -0.013569689 -0.011247646 -0.009982020 -0.062986828 -0.001099334 0.000754722 -0.010027285 -0.000816997 -0.000216965 0.001167484 0.007125420 -0.001027084 0.013188069 -0.009628899 0.000380683 -0.007149861 -0.002762620 -0.000299153 0.008598094 -0.010255916 -0.000030028 0.004131309 -0.006015004 -0.002439356 0.000455038 -0.001814333 -0.000034321 0.003543708 -0.003445219 0.002298506 0.000974198 -0.001446660 -0.001225749 -0.000317100 -0.000207255 0.006875033 -0.006079503 0.004443325 0.001593795 0.004235233 -0.003233311 -0.000239004 0.000255445 0.004330191 -0.004502701 -0.003243523 0.003243204 0.003490085 0.005374832 0.001030148 0.000107703 0.009008103 0.000714442 -0.004756000 0.003122639 0.002086306 -0.000041745 -0.003801959 -0.002353090 0.000149851 -0.001554173 -0.003171034 -0.000005401 -0.002369149 -0.000374752 -0.000109273 0.003440215 -0.004777936 -0.000038547 0.001835581 0.073217982 0.015625006 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -729.710769937525 -729.710791005175 -0.000021067650 -729.710790955645 0.000000049530 -729.710791079978 -0.000000124332 -729.710791123814 -0.000000043837 -729.710791125018 -0.000000001204 -729.710791125222 -0.000000000203 -729.710791125223 -0.000000000001 -729.710791125205 0.000000000018 -729.710791125 9 7.260941966321e+02 -3.768381614612e+03 1.279354156883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13256 0.85911 0.97955 0.86404 1.25638 1.12049 0.98644 0.39420 0.28394 0.31119 1.13234 0.85932 0.94824 0.89032 1.00588 1.21281 1.21966 0.18046 0.43270 0.40292 1.13254 0.85914 0.97825 0.85400 1.29968 1.02792 1.04884 0.43061 0.36042 0.22192 1.17439 0.81420 0.72735 0.55438 0.86627 0.86320 0.85850 0.11778 0.01577 0.05237 1.17428 0.81415 0.72608 0.66840 0.85170 0.93711 0.88646 0.06430 0.21919 0.15429 1.17425 0.81435 0.72389 0.69943 0.92457 0.87595 0.90446 0.24111 0.14992 0.19710 1.17425 0.81435 0.72471 0.69322 0.93031 0.88032 0.89678 0.23114 0.15625 0.19076 1.17473 0.81384 0.79773 0.36157 0.88396 0.83020 0.70702 0.04464 0.04427 0.12179 1.17421 0.81404 0.72703 0.70726 0.87870 0.90823 0.92320 0.13106 0.16558 0.20019 1.17465 0.81390 0.80529 0.25623 0.84426 0.73630 0.84505 0.08373 0.14525 0.05705 1.17448 0.81404 0.77649 0.30639 0.73797 0.84153 0.94401 -0.07391 0.16789 -0.08264 1.17436 0.81410 0.75185 0.55314 0.90914 0.78905 0.92508 0.06922 0.22515 0.18878 1.17436 0.81412 0.75343 0.53706 0.92885 0.78969 0.90715 0.05782 0.23350 0.12457 1.17442 0.81418 0.75713 0.51408 0.90921 0.77549 0.91839 0.04838 0.23398 0.04983 1.17442 0.81413 0.75608 0.53423 0.90181 0.76934 0.93013 -0.00625 0.21324 0.12315 1.17441 0.81418 0.75527 0.52968 0.92865 0.77729 0.89957 0.14963 0.22073 -0.00271 0.51678 0.27057 0.50734 0.25600 0.51403 0.27106 0.50974 0.25843 0.51151 0.28531 0.51041 0.26815 0.50834 0.24092 0.51114 0.27739 0.51061 0.28344 0.50193 0.22399 0.50382 0.23320 0.51186 0.23320 0.50659 0.19218 0.51559 0.25356 0.51525 0.25511 0.51545 0.25427 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.187897 -0.284647 -0.213324 -0.044215 -0.495951 -0.705021 -0.692081 0.220257 -0.629503 0.238285 0.393753 -0.399877 -0.320562 -0.195087 -0.210282 -0.246692 0.212649 0.236662 0.214914 0.231836 0.203182 0.221442 0.250739 0.211466 0.205949 0.274079 0.262984 0.254946 0.301236 0.230851 0.229632 0.230277 0.00000 5.54737065e-01 4.35983556e-01 -1.04967093e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4100 1.1082 -2.6680 3.2147 -72.0546 -101.1131 -90.2015 5.5130 -4.8099 -0.7765 15.7351 -13.3234 -2.4118 5.5130 -4.8099 -0.7765 -49.9317 -51.4009 9.8557 -2.0234 -27.6330 2.7320 -24.1114 -21.1325 -3.7177 -7.8863 -6032.5225 -550.2655 -560.7519 145.3526 -29.8266 50.3777 -44.7157 -12.4380 -27.6177 -1256.1445 -1118.3845 -195.3063 32.9408 -10.2982 17.1601 0 -729.7107911 4.246E-9 1.163E-5 11.6986645,-9.9055869,-1.7930776,4.0987911,-3.5760109,-0.5773043 C01 [X(C13H16O3)] 0.5547371 0.4359836 -1.0496709 @ -0.000004156 0.000012224 -0.000006093 0.000004137 -0.000030663 0.000001383 -0.000008882 0.000003516 -0.000029181 0.000002404 0.000017706 -0.000000968 -0.000037368 -0.000018844 -0.000021826 0.000003082 0.000008662 0.000008697 0.000000628 -0.000002156 0.000005372 0.000044005 -0.000023476 -0.000004540 -0.000023684 0.000009433 -0.000030383 0.000017385 0.000010903 0.000039264 -0.000007443 0.000019099 -0.000004314 0.000001870 0.000002625 0.000006081 -0.000002548 -0.000010825 0.000009057 0.000001030 -0.000002112 0.000009365 0.000004303 0.000003044 0.000006542 -0.000001960 -0.000002477 0.000002736 0.000001267 -0.000000676 -0.000003491 0.000005992 -0.000000826 0.000010303 -0.000000329 -0.000005677 -0.000002170 0.000003291 -0.000001253 -0.000007444 -0.000000439 0.000001085 -0.000008840 0.000001915 0.000001309 -0.000015096 0.000002699 0.000006071 -0.000000221 0.000000893 0.000001848 -0.000001781 0.000000488 0.000000507 -0.000004148 -0.000010106 0.000002527 0.000010112 0.000005724 0.000000463 0.000004231 -0.000004955 -0.000005212 0.000005023 -0.000001397 0.000003505 0.000000479 -0.000002384 -0.000003750 0.000008927 0.000002884 0.000003643 0.000004592 0.000001655 -0.000000223 0.000008334 204.13729999999993 AuxInfo=1/0/N:6,7,16,14,15,12,13,5,9,4,8,11,10,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.1,15.1/rA:32O1OO1CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s8;s2s3s9;s2;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000251310 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:6,7,16,14,15,12,13,5,9,4,8,11,10,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.1,15.1/rA:32O1OO1CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s8;s2s3s9;s2;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16330.inp" -scrdir="/scratch/" chk=000251310-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 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 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000368 0.000064 0.094087 0.030365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.715654e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1033.2224918198 192 448 192 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:6,7,16,14,15,12,13,5,9,4,8,11,10,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.1,15.1/rA:32O1OO1CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s8;s2s3s9;s2;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.305965 0.000000 3.416105 2.359983 0.000000 3.223146 5.750642 5.124328 0.000000 2.443003 4.645810 4.634115 1.570790 0.000000 3.833763 5.752762 4.583427 1.548261 2.590233 0.000000 3.202907 6.264253 5.560238 1.545959 2.584276 2.553485 0.000000 1.256460 3.249872 3.306513 2.587524 1.526211 3.091954 3.171438 0.000000 2.453033 2.379447 2.455666 3.607116 2.603882 3.544743 4.482952 1.547534 0.000000 2.821132 1.403077 1.247493 4.766670 3.928845 4.524387 5.344091 2.549714 1.516007 0.000000 4.319147 1.432404 2.962682 7.029989 5.990687 6.986618 7.378009 4.532749 3.767860 2.517685 0.000000 5.176223 2.372754 4.338928 7.978926 6.769273 8.101170 8.341398 5.402500 4.709681 3.712950 1.412802 0.000000 4.908532 2.530273 2.908055 7.572783 6.765288 7.342108 7.776364 5.256120 4.535369 3.063086 1.414387 2.467167 0.000000 6.366957 3.686088 5.351953 9.283782 8.119751 9.375277 9.545025 6.716840 6.058800 4.936657 2.436980 1.410028 2.844484 0.000000 6.151014 3.782967 4.282191 8.940471 8.116027 8.734194 9.059795 6.599293 5.923861 4.469444 2.426761 2.820825 1.414759 2.443784 0.000000 6.792669 4.240433 5.334080 9.718130 8.721571 9.661094 9.872800 7.238017 6.576255 5.246656 2.814198 2.448761 2.463538 1.415319 1.412673 0.000000 4.195662 6.651693 6.139433 1.109957 2.146188 2.163800 2.164245 3.489741 4.431502 5.718547 7.981113 8.860361 8.599965 10.197544 9.974743 10.706022 0.000000 2.663980 5.122023 5.441362 2.184732 1.106534 3.525742 2.745143 2.142490 3.404798 4.641967 6.406195 7.022821 7.267911 8.347308 8.552110 9.039018 2.480309 0.000000 3.310762 4.801826 4.913134 2.195330 1.106535 2.858609 3.521451 2.169654 2.627104 4.122216 6.218347 6.929996 7.090555 8.324491 8.457297 9.009197 2.410703 1.796033 0.000000 3.398744 5.119631 3.665009 2.207410 2.923789 1.106419 2.809098 2.847693 3.158745 3.812359 6.237431 7.444141 6.442598 8.650328 7.813096 8.817033 3.099223 3.893668 3.344929 0.000000 4.356499 5.729324 4.667809 2.212554 2.812791 1.107018 3.527205 3.368134 3.415001 4.520123 7.025059 8.095394 7.467779 9.407368 8.878614 9.760197 2.537635 3.833129 2.639137 1.794413 0.000000 4.746823 6.788379 5.427589 2.191430 3.544163 1.105114 2.808733 4.134924 4.629527 5.518435 7.972893 9.131305 8.222812 10.375454 9.593790 10.587681 2.484755 4.355406 3.821443 1.781111 1.784803 0.000000 2.575589 5.655268 4.851316 2.201730 2.867106 2.852096 1.103858 2.880206 4.171722 4.749297 6.639276 7.655037 6.916497 8.784461 8.154185 9.011743 3.096167 3.111691 3.898856 2.661261 3.863168 3.228632 0.000000 3.436164 6.649430 6.283278 2.203268 2.828921 3.521406 1.105436 3.544241 5.006487 5.915147 7.749229 8.573332 8.255588 9.767779 9.492382 10.189751 2.503163 2.533688 3.787125 3.845384 4.385669 3.805085 1.781275 0.000000 4.215682 7.198853 6.233090 2.189874 3.543094 2.770974 1.105861 4.174210 5.365683 6.177293 8.282632 9.314972 8.567581 10.494415 9.843401 10.738461 2.516092 3.760096 4.356753 3.101435 3.800163 2.570716 1.790788 1.790518 0.000000 3.088908 2.451243 3.296325 4.184685 2.905375 4.304965 5.181380 2.158090 1.105786 2.168340 3.868995 4.521612 4.895158 5.922424 6.208055 6.648984 4.830702 3.517754 2.621828 4.112590 4.004246 5.404971 4.996210 5.550887 6.120765 0.000000 3.206780 3.261270 2.664426 3.398536 2.761249 2.930978 4.486074 2.168009 1.104219 2.148764 4.577834 5.603846 5.176374 6.921209 6.582221 7.345276 4.145524 3.767305 2.575619 2.613297 2.571575 3.967194 4.305834 5.174935 5.210847 1.788412 0.000000 5.145657 2.529287 4.800503 7.818850 6.474626 8.078431 8.276074 5.249929 4.600607 3.928918 2.166150 1.094090 3.446007 2.191433 3.914575 3.450588 8.608178 6.630381 6.541252 7.552374 8.009850 9.149851 7.703721 8.416173 9.302636 4.177970 5.542733 0.000000 4.694828 2.812068 2.232928 7.107412 6.501072 6.716128 7.277620 5.016174 4.315409 2.809663 2.183015 3.454219 1.090011 3.934483 2.187019 3.454008 8.164510 7.112074 6.870073 5.742460 6.887808 7.516368 6.390895 7.870113 7.972416 4.892283 4.789424 4.341414 0.000000 7.150366 4.543176 6.380452 10.076083 8.827793 10.258141 10.350681 7.490251 6.869479 5.867326 3.428824 2.170555 3.939760 1.095288 3.439443 2.183233 10.944136 8.966318 8.991985 9.587342 10.263926 11.283096 9.628324 10.494148 11.336024 6.604235 7.765097 2.523800 5.029751 0.000000 6.809286 4.685456 4.733423 9.511580 8.825429 9.200309 9.547194 7.305603 6.660246 5.161446 3.417876 3.916386 2.166876 3.438027 1.095568 2.177734 10.576434 9.307014 9.213502 8.213208 9.392430 9.980750 8.589255 10.038247 10.248374 7.058729 7.225205 5.010078 2.505877 4.347742 0.000000 7.817473 5.335087 6.354210 10.781194 9.797042 10.720454 10.885183 8.310209 7.670188 6.328396 3.909387 3.441441 3.453270 2.182133 2.180204 1.095194 11.777496 10.090303 10.098948 9.854654 10.834930 11.629456 9.996291 11.186610 11.736850 7.737896 8.430275 4.360163 4.357114 2.518552 2.511588 0.000000 C13H16O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:6,7,16,14,15,12,13,5,9,4,8,11,10,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.1,15.1/rA:32O1OO1CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s8;s2s3s9;s2;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4981687 0.1990026 0.1937706 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7197 LenP2D= 23390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.91D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -729.316369636362 -729.182921954271 0.133447682091 -729.543150819635 -0.360228865364 -729.493833396284 0.049317423351 -729.664454954286 -0.170621558002 -729.708436302457 -0.043981348171 -729.710197200289 -0.001760897832 -729.710583602246 -0.000386401957 -729.710616285837 -0.000032683591 -729.710619706425 -0.000003420587 -729.710784361459 -0.000164655035 -729.710784578471 -0.000000217011 -729.710784595648 -0.000000017177 -729.710784688360 -0.000000092711 -729.710784710496 -0.000000022136 -729.710784711454 -0.000000000959 -729.710784711514 -0.000000000059 -729.710784711541 -0.000000000027 -729.710784711560 -0.000000000020 -729.710784712 19 7.260942424072e+02 -3.768381852262e+03 1.279354333324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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. MDV= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256576. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.93D-15 1.01D-09 XBig12= 2.93D+02 9.38D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.93D-15 1.01D-09 XBig12= 1.04D+02 2.29D+00. 96 vectors produced by pass 2 Test12= 7.93D-15 1.01D-09 XBig12= 3.42D-01 8.67D-02. 96 vectors produced by pass 3 Test12= 7.93D-15 1.01D-09 XBig12= 9.93D-05 8.28D-04. 58 vectors produced by pass 4 Test12= 7.93D-15 1.01D-09 XBig12= 1.72D-08 1.94D-05. 5 vectors produced by pass 5 Test12= 7.93D-15 1.01D-09 XBig12= 1.29D-12 8.74D-08. 2 vectors produced by pass 6 Test12= 7.93D-15 1.01D-09 XBig12= 4.73D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 449 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.478 6.832 135.326 -15.462 9.221 105.432 309.975 18.864 276.073 -43.241 30.565 188.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1623.800S Fri Feb 9 12:27:13 2018 -18.82311 -18.77174 -18.76788 -10.04443 -10.00586 -9.97485 -9.93096 -9.92151 -9.91441 -9.91370 -9.91267 -9.91183 -9.90947 -9.90862 -9.89079 -9.88057 -1.02127 -0.96556 -0.95059 -0.78301 -0.74664 -0.72289 -0.68532 -0.68125 -0.64968 -0.61802 -0.59427 -0.55600 -0.53467 -0.51300 -0.48331 -0.45736 -0.45223 -0.44312 -0.43191 -0.42067 -0.40755 -0.39914 -0.39374 -0.38916 -0.38407 -0.38074 -0.37490 -0.35722 -0.34210 -0.33695 -0.33554 -0.33216 -0.31995 -0.31736 -0.30417 -0.29653 -0.29497 -0.29445 -0.29153 -0.23550 -0.23155 -0.21632 -0.21060 -0.07695 -0.06791 -0.04258 -0.02526 0.05287 0.07745 0.08733 0.09761 0.09887 0.10942 0.11535 0.11801 0.12985 0.13351 0.13647 0.13815 0.14246 0.14431 0.15232 0.15785 0.16235 0.17155 0.17365 0.18052 0.18741 0.19795 0.20630 0.21283 0.22040 0.22552 0.23881 0.24727 0.25037 0.26815 0.27090 0.27497 0.28277 0.29836 0.30451 0.30748 0.32346 0.33082 0.33207 0.33792 0.33996 0.34837 0.35455 0.35997 0.36619 0.37419 0.37916 0.38179 0.39036 0.40150 0.40447 0.41564 0.42490 0.42745 0.43035 0.44698 0.45364 0.46380 0.46701 0.47778 0.48353 0.49112 0.51160 0.52959 0.55801 0.56542 0.58595 0.60781 0.61518 0.62998 0.64888 0.66597 0.68824 0.70786 0.71772 0.73459 0.74829 0.79660 0.82281 0.85476 0.86567 0.89244 0.89910 0.91359 0.93289 0.94688 0.95262 0.95973 0.97605 0.99511 1.00446 1.01202 1.03303 1.04665 1.06237 1.10505 1.11841 1.12609 1.13702 1.15628 1.17365 1.18365 1.20225 1.26561 1.27341 1.29562 1.30557 1.34214 1.42038 1.46831 1.66688 1.69319 1.72814 22.27658 22.37407 22.46221 22.52144 22.53236 22.55039 22.61878 22.62434 22.63168 22.63745 22.65873 22.66864 22.76357 41.51210 41.52398 41.53485 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.187900 -0.284701 -0.213288 -0.043888 -0.496374 -0.705075 -0.692042 0.220317 -0.629496 0.238164 0.394048 -0.399831 -0.320796 -0.195122 -0.210347 -0.246678 0.212586 0.236740 0.214975 0.231837 0.203184 0.221438 0.250708 0.211452 0.205931 0.274101 0.263031 0.254963 0.301299 0.230871 0.229645 0.230249 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.187900 -0.284701 -0.213288 0.168698 -0.044658 -0.048616 -0.023952 0.220317 -0.092365 0.238164 0.394048 -0.144868 -0.019497 0.035749 0.019298 -0.016429 0.00000 5.45060568e-01 -6.55879681e-01 -9.34269628e-01 2.05478397e+02 6.83180231e+00 1.35325532e+02 -1.54621227e+01 9.22141847e+00 1.05431566e+02 -11.1500 -0.0003 0.0005 0.0005 2.3454 10.4052 14.0238 21.7223 25.1882 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4684 21.5353 24.9804 42.5698 73.7590 85.7940 126.1781 162.1846 188.3533 206.7543 245.3652 262.4502 271.3473 324.4391 332.7126 352.9361 387.4379 409.1417 427.2518 491.1629 504.4746 510.9063 569.1224 607.6374 639.4919 693.0776 716.5279 745.8779 765.8887 779.7820 827.7790 843.7856 893.2423 909.5062 915.7702 923.7102 927.8044 960.5111 965.3920 976.7024 987.2269 995.2489 1022.9694 1035.3876 1080.3682 1085.3184 1114.8754 1147.3997 1154.5492 1170.4851 1182.1509 1191.7783 1219.6629 1231.7729 1257.6445 1274.5691 1312.5519 1327.8098 1347.2060 1383.1669 1383.7760 1402.5706 1419.7653 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