Gaussian 09 GINC-KIMIK2022 CBGUSER 000284104 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 267.64499999999987 0 1 AuxInfo=1/0/N:5,6,10,11,12,7,8,16,17,18,19,13,3,9,4,14,20,15,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37ClO1CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s9;s12;;s2s13s14;s14;s14;s16;s17;s1s18s19;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15277.inp" -scrdir="/scratch/" chk=000284104.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 000284104 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 35 16 12 12 12 12 12 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 1 34.9688527 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 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 1.0078250 3 0 0 0 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 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 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 R33 R34 R35 R36 R37 R38 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 15 4 5 6 21 7 8 22 23 24 25 26 27 10 28 11 29 10 11 12 30 31 13 32 15 33 15 16 17 18 34 19 35 20 36 20 37 1.726 1.2161 1.5172 1.5336 1.5336 1.1219 1.4032 1.4042 1.0963 1.0955 1.0955 1.0955 1.0956 1.0963 1.3951 1.0891 1.3945 1.0893 1.4055 1.4071 1.4676 1.0894 1.0902 1.343 1.1015 1.4816 1.0887 1.5 1.4018 1.4038 1.3973 1.0911 1.3969 1.0939 1.3973 1.0896 1.3968 1.0899 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 4 5 5 6 3 3 7 3 3 3 22 22 23 3 3 3 25 25 26 4 4 10 4 4 11 10 10 11 7 7 9 8 8 9 9 9 13 12 12 15 15 15 16 2 2 13 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 6 21 6 21 21 7 8 8 22 23 24 23 24 24 25 26 27 26 27 27 10 28 28 11 29 29 11 12 12 9 30 30 9 31 31 13 32 32 15 33 33 16 17 17 13 14 14 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 110.4484 110.4526 108.8811 111.4651 107.7389 107.7425 121.155 119.7488 119.0962 111.2298 111.1122 112.0143 107.6467 107.3065 107.3067 112.0113 111.1086 111.2342 107.3029 107.313 107.6463 120.533 119.7759 119.6911 120.5061 120.0203 119.4735 119.0053 121.8761 119.1175 120.4323 119.6513 119.9145 120.424 119.6375 119.9368 124.8117 115.4697 119.7166 120.7857 122.5929 116.5942 121.4021 118.404 120.176 122.6279 120.6807 116.6829 120.1666 120.2615 119.5685 120.2593 119.4725 120.2667 118.6216 120.7398 120.6385 118.5099 120.7358 120.7532 118.8328 118.9104 122.2566 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 5 5 6 6 21 21 4 4 4 6 6 6 21 21 21 4 4 4 5 5 5 21 21 21 3 3 8 8 3 3 7 7 4 4 28 28 4 4 29 29 11 11 12 12 10 10 12 12 10 10 11 11 9 9 32 32 12 12 33 33 16 16 17 17 15 15 17 17 15 15 16 16 14 14 34 34 14 14 35 35 16 16 36 36 17 17 37 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 8 7 8 7 8 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 28 10 28 11 29 11 29 9 30 9 30 9 31 9 31 7 30 7 30 8 31 8 31 13 32 13 32 15 33 15 33 2 14 2 14 2 13 2 13 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 1 19 1 19 1 18 1 18 61.8248 -118.2665 -61.9462 117.9625 179.9359 -0.1554 55.4021 175.3103 -64.6843 178.5866 -61.5052 58.5002 -63.4062 56.502 176.5073 64.657 -175.347 -55.4387 -58.5251 61.4709 -178.6209 -176.5301 -56.5341 63.3742 -179.7898 0.1671 0.3009 -179.7422 -179.8223 0.0659 0.0883 179.9765 -0.2298 -179.7378 179.8133 0.3052 -0.5501 179.9098 179.561 0.0209 -0.2278 179.2789 -179.8355 -0.3287 0.616 -179.8453 -179.7654 -0.2267 -27.1966 153.3194 153.1962 -26.2878 -179.308 -1.2688 0.1556 178.1949 13.7702 -167.2863 -164.3825 14.5611 -143.2211 37.8134 35.2416 -143.7239 179.1606 -0.1674 0.7248 -178.6031 -179.6675 -0.1069 -1.1853 178.3753 0.1365 -179.7697 179.4691 -0.437 0.7632 -179.6213 -178.794 0.8215 179.5855 -0.5623 -0.5083 179.344 179.9646 0.1125 0.3492 -179.503 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|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-06 199 222 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 9968 LenP2D= 31495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.49D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00214 0.00322 0.00328 0.00467 0.00986 0.01439 0.01751 0.01878 0.01890 0.01987 0.02046 0.02060 0.02072 0.02076 0.02099 0.02104 0.02107 0.02110 0.02121 0.02128 0.02131 0.02135 0.02163 0.02180 0.02330 0.02842 0.03878 0.04546 0.04875 0.05407 0.05461 0.05547 0.05551 0.05626 0.13938 0.15234 0.15850 0.15994 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16007 0.16023 0.16039 0.16104 0.16149 0.16431 0.18239 0.20195 0.21945 0.22008 0.22057 0.22538 0.22966 0.23597 0.24256 0.24733 0.24971 0.24997 0.25440 0.25549 0.27479 0.28848 0.29237 0.30819 0.31368 0.31797 0.33553 0.33805 0.34095 0.34109 0.34181 0.34185 0.34188 0.34368 0.34426 0.34774 0.34828 0.34842 0.34874 0.34887 0.34907 0.34923 0.35629 0.37254 0.38209 0.41309 0.41516 0.41735 0.42760 0.44834 0.44926 0.45443 0.45792 0.46051 0.46348 0.46414 0.49086 0.56923 0.86633 RFO step: Lambda=-1.08278552D-08. 1 2 0.00140184 0.00000088 0.00000049 0.00000003 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 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.44155 2.41513 2.88970 2.93391 2.93473 2.09497 2.69155 2.67942 2.08757 2.08933 2.08984 2.08985 2.08942 2.08755 2.65380 2.07211 2.66262 2.07257 2.69790 2.69152 2.76725 2.07069 2.07285 2.59348 2.07999 2.80201 2.06777 2.85061 2.68623 2.68748 2.66714 2.06696 2.65928 2.06872 2.66120 2.06657 2.66561 2.06677 1.94871 1.94452 1.87631 1.93486 1.87775 1.87803 2.11560 2.11077 2.05681 1.94185 1.92651 1.94082 1.89046 1.88231 1.87976 1.93934 1.92706 1.94194 1.88074 1.88205 1.89062 2.11702 2.08568 2.08048 2.11362 2.08153 2.08803 2.05360 2.15849 2.07109 2.11080 2.08167 2.09072 2.11451 2.09193 2.07674 2.23273 2.03442 2.01603 2.10041 2.10637 2.07640 2.16463 2.04924 2.06930 2.11539 2.08158 2.08622 2.11089 2.11280 2.05948 2.11705 2.05563 2.11051 2.07259 2.10958 2.10101 2.06867 2.11221 2.10230 2.07603 2.07929 2.12787 1.06137 -2.08451 -1.11253 2.02477 3.11702 -0.02886 0.99017 3.08949 -1.10848 -3.11372 -1.01440 1.07082 -1.06461 1.03471 3.11992 1.10244 -3.09489 -0.99494 -1.07921 1.00664 3.10660 -3.12815 -1.04229 1.05766 -3.14134 -0.00023 0.00441 -3.13767 -3.14025 0.00172 -0.00280 3.13916 -0.00142 -3.14097 3.14065 0.00111 -0.00181 -3.14056 3.13941 0.00066 -0.00317 3.13636 3.13664 -0.00701 0.00477 -3.13964 -3.13513 0.00364 -0.02465 3.12050 3.11514 -0.02290 -3.14103 0.00098 -0.00296 3.13904 -0.02362 3.11781 3.11757 -0.02418 3.10197 -0.03947 -0.03387 3.10788 -3.13573 0.00021 0.00004 3.13599 3.13738 -0.00253 0.00122 -3.13868 -0.00134 3.13907 -3.13746 0.00295 -0.00112 3.14100 3.13873 -0.00233 -3.14120 0.00146 0.00157 -3.13896 -3.14077 -0.00024 0.00030 3.14082 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00006 0.00153 0.00208 0.00146 0.00201 0.00133 0.00188 0.00001 0.00005 0.00010 0.00024 0.00029 0.00034 0.00020 0.00024 0.00030 0.00016 0.00013 0.00007 0.00028 0.00025 0.00019 0.00032 0.00029 0.00023 0.00054 0.00056 0.00000 0.00002 -0.00050 -0.00060 0.00003 -0.00007 -0.00002 0.00003 -0.00004 0.00001 -0.00005 -0.00010 0.00005 0.00000 0.00001 -0.00005 -0.00008 -0.00013 0.00003 0.00008 0.00011 0.00015 -0.00019 -0.00002 -0.00027 -0.00011 0.00018 0.00003 0.00002 -0.00014 -0.00027 -0.00036 -0.00012 -0.00021 0.00073 0.00083 0.00071 0.00080 0.00000 0.00008 0.00003 0.00011 -0.00003 -0.00003 -0.00005 -0.00005 0.00003 0.00002 -0.00005 -0.00005 0.00002 0.00005 0.00002 0.00005 -0.00003 -0.00006 -0.00002 -0.00005 0.00001 0.00004 -0.00002 0.00001 3.44146 2.41508 2.88969 2.93401 2.93465 2.09498 2.69156 2.67941 2.08756 2.08933 2.08984 2.08985 2.08942 2.08755 2.65380 2.07211 2.66263 2.07257 2.69790 2.69151 2.76724 2.07069 2.07284 2.59348 2.07999 2.80205 2.06776 2.85063 2.68625 2.68746 2.66712 2.06695 2.65928 2.06872 2.66123 2.06658 2.66562 2.06677 1.94840 1.94486 1.87630 1.93490 1.87772 1.87798 2.11561 2.11077 2.05680 1.94182 1.92655 1.94071 1.89049 1.88231 1.87984 1.93951 1.92700 1.94194 1.88066 1.88203 1.89060 2.11702 2.08570 2.08047 2.11363 2.08153 2.08803 2.05361 2.15849 2.07109 2.11079 2.08167 2.09072 2.11450 2.09192 2.07676 2.23277 2.03441 2.01600 2.10036 2.10642 2.07641 2.16465 2.04924 2.06927 2.11540 2.08160 2.08619 2.11090 2.11280 2.05948 2.11706 2.05568 2.11044 2.07263 2.10957 2.10099 2.06869 2.11220 2.10229 2.07606 2.07931 2.12781 1.06290 -2.08243 -1.11107 2.02679 3.11835 -0.02698 0.99018 3.08954 -1.10837 -3.11348 -1.01411 1.07116 -1.06442 1.03495 3.12022 1.10260 -3.09475 -0.99486 -1.07893 1.00690 3.10679 -3.12783 -1.04200 1.05789 -3.14080 0.00033 0.00441 -3.13764 -3.14075 0.00112 -0.00277 3.13910 -0.00144 -3.14093 3.14061 0.00112 -0.00186 -3.14066 3.13946 0.00066 -0.00316 3.13631 3.13656 -0.00714 0.00480 -3.13956 -3.13502 0.00380 -0.02484 3.12047 3.11487 -0.02300 -3.14085 0.00100 -0.00294 3.13891 -0.02389 3.11745 3.11745 -0.02440 3.10270 -0.03865 -0.03316 3.10868 -3.13573 0.00029 0.00007 3.13609 3.13735 -0.00256 0.00116 -3.13874 -0.00132 3.13909 -3.13751 0.00290 -0.00110 3.14105 3.13875 -0.00229 -3.14123 0.00140 0.00154 -3.13901 -3.14076 -0.00021 0.00028 3.14083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.005846 0.001402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.112781e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 15 4 5 6 21 7 8 22 23 24 25 26 27 10 28 11 29 10 11 12 30 31 13 32 15 33 15 16 17 18 34 19 35 20 36 20 37 1.8212 1.278 1.5292 1.5526 1.553 1.1086 1.4243 1.4179 1.1047 1.1056 1.1059 1.1059 1.1057 1.1047 1.4043 1.0965 1.409 1.0968 1.4277 1.4243 1.4644 1.0958 1.0969 1.3724 1.1007 1.4828 1.0942 1.5085 1.4215 1.4222 1.4114 1.0938 1.4072 1.0947 1.4082 1.0936 1.4106 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 4 5 5 6 3 3 7 3 3 3 22 22 23 3 3 3 25 25 26 4 4 10 4 4 11 10 10 11 7 7 9 8 8 9 9 9 13 12 12 15 15 15 16 2 2 13 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 6 21 6 21 21 7 8 8 22 23 24 23 24 24 25 26 27 26 27 27 10 28 28 11 29 29 11 12 12 9 30 30 9 31 31 13 32 32 15 33 33 16 17 17 13 14 14 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 111.6526 111.4131 107.5044 110.8596 107.587 107.6029 121.2151 120.9381 117.8464 111.26 110.381 111.2006 108.3151 107.8486 107.7021 111.1162 110.4122 111.2651 107.7587 107.8335 108.3246 121.2964 119.5008 119.2028 121.1017 119.263 119.6354 117.6627 123.6724 118.6648 120.9397 119.2707 119.7895 121.1523 119.8589 118.9886 127.9261 116.5635 115.5101 120.3449 120.6861 118.969 124.0244 117.4128 118.5621 121.2028 119.2657 119.5315 120.9452 121.0543 117.9997 121.2978 117.7791 120.9231 118.7508 120.8702 120.379 118.526 121.0208 120.4532 118.9475 119.1344 121.9181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 5 5 6 6 21 21 4 4 4 6 6 6 21 21 21 4 4 4 5 5 5 21 21 21 3 3 8 8 3 3 7 7 4 4 28 28 4 4 29 29 11 11 12 12 10 10 12 12 10 10 11 11 9 9 32 32 12 12 33 33 16 16 17 17 15 15 17 17 15 15 16 16 14 14 34 34 14 14 35 35 16 16 36 36 17 17 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 8 7 8 7 8 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 28 10 28 11 29 11 29 9 30 9 30 9 31 9 31 7 30 7 30 8 31 8 31 13 32 13 32 15 33 15 33 2 14 2 14 2 13 2 13 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 1 19 1 19 1 18 1 60.8118 -119.4338 -63.7435 116.0109 178.5919 -1.6536 56.7327 177.015 -63.511 -178.4031 -58.1208 61.3532 -60.9978 59.2844 178.7585 63.1653 -177.324 -57.0056 -61.8342 57.6765 177.9948 -179.2297 -59.719 60.5993 -179.9855 -0.0133 0.2527 -179.7751 -179.9231 0.0984 -0.1606 179.8609 -0.0815 -179.9641 179.9462 0.0636 -0.1037 -179.9407 179.8747 0.0377 -0.1816 179.7004 179.7162 -0.4017 0.2734 -179.8882 -179.6297 0.2087 -1.4125 178.7912 178.4844 -1.3119 -179.9677 0.0559 -0.1696 179.854 -1.3534 178.6376 178.6234 -1.3856 177.7296 -2.2616 -1.9405 178.0683 -179.6642 0.0123 0.0024 179.6789 179.7584 -0.1447 0.0697 -179.8334 -0.077 179.8553 -179.7632 0.1692 -0.0641 179.9663 179.836 -0.1337 -179.9774 0.0837 0.0899 -179.849 -179.9527 -0.014 0.0171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 0 0 267.64499999999987 AuxInfo=1/0/N:5,6,10,11,12,7,8,16,17,18,19,13,3,9,4,14,20,15,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37ClO1CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s9;s12;;s2s13s14;s14;s14;s16;s17;s1s18s19;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.680420 0.000000 12.807029 8.632292 0.000000 11.474683 7.117228 1.517212 0.000000 12.910819 9.273150 1.533555 2.505887 0.000000 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7.208624 4.654385 4.060709 2.190301 3.503149 2.653201 1.100681 2.096696 4.112189 2.611275 4.968420 5.012089 6.351639 6.383758 6.931444 6.650041 6.999206 8.276684 7.314309 7.285349 8.259860 6.966680 5.621317 4.730839 3.878264 2.374048 0.000000 6.776756 3.370242 6.718165 5.278704 7.204021 7.240225 4.218709 5.257291 2.838973 2.850945 4.236433 2.147922 1.094218 2.779186 2.228795 2.676946 4.187857 4.032456 5.167743 5.080175 7.407884 7.161236 8.289012 6.817510 6.850106 8.319315 7.229854 4.683653 6.285216 2.212654 4.724205 3.086282 0.000000 4.943280 4.108175 8.492874 7.128791 8.820320 8.917230 5.929300 7.232554 4.839490 4.665888 6.237633 4.038554 2.720891 2.195701 2.847064 1.093786 3.447430 2.153571 3.926679 3.407851 9.268539 8.787437 9.884270 8.272172 8.372752 9.969046 8.960252 6.152270 8.274302 3.776743 6.685508 4.802288 2.006040 0.000000 4.976155 2.403534 10.879003 9.351812 11.512439 11.505993 8.628588 8.780559 6.480088 7.230085 7.405257 5.030717 4.130160 2.161510 2.652869 3.426049 1.094721 3.921886 2.182205 3.425398 11.309813 11.283443 12.609913 11.305939 11.291319 12.604167 11.277808 9.286035 9.538065 6.865810 7.177542 4.819960 4.700564 4.342065 0.000000 2.916177 5.852105 10.836569 9.533773 11.056113 11.169103 8.265430 9.709411 7.325561 7.079671 8.721670 6.464799 5.106196 3.459020 4.768057 2.184452 3.920983 1.093583 3.451234 2.176404 11.668343 11.038364 12.088197 10.394843 10.513380 12.189258 11.238646 8.330655 10.757319 6.110768 9.134036 7.116785 4.489857 2.486145 5.015456 0.000000 2.924254 4.846210 12.829880 11.329933 13.338924 13.363136 10.407833 10.950726 8.535811 9.012836 9.630722 7.163322 6.010053 3.460537 4.686888 3.926829 2.182375 3.451481 1.093687 2.179383 13.386393 13.148927 14.438552 12.973588 12.991924 14.460273 13.197231 10.884459 11.797696 8.409854 9.540577 7.167133 6.211754 5.020210 2.533425 4.348207 0.000000 0.8846340 0.0813417 0.0757395 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= 222 222 222 222 222 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 9816 LenP2D= 30943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.45D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 221 221 221 221 221 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1229.86509444967 -1229.92192232402 -0.056827874346 -1230.12186652656 -0.199944202549 -1227.56207848616 2.559788040404 -1229.99763761197 -2.435559125807 -1230.24385115011 -0.246213538146 -1230.25052725977 -0.006676109661 -1230.25275314393 -0.002225884157 -1230.25329354782 -0.000540403892 -1230.25330228487 -0.000008737050 -1230.25351456691 -0.000212282037 -1230.25351291848 0.000001648430 -1230.25351517473 -0.000002256254 -1230.25351515149 0.000000023245 -1230.25351519592 -0.000000044426 -1230.25351519970 -0.000000003788 -1230.25351519983 -0.000000000129 -1230.25351519987 -0.000000000034 -1230.25351519986 0.000000000009 -1230.25351520 19 1.226010869241e+03 -5.717270837647e+03 1.844167445536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51294025e+00 8.80543460e-01 9.02255613e-02 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 17 8 6 6 6 6 6 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 1 -0.036658678 0.026194585 0.000995929 -0.009092822 -0.080741360 -0.004280220 0.004827535 -0.006282530 0.001297461 0.014376802 -0.003028022 0.002644401 0.002744618 0.001599906 0.005300580 0.004218750 -0.000048182 -0.004427549 -0.002807949 0.006741072 -0.000658512 0.002158840 -0.004175998 0.001495458 -0.012617577 -0.008499779 -0.001187639 -0.001602129 0.009555640 0.000587520 0.000566284 -0.007848450 -0.001718029 0.024789932 -0.009595392 -0.002897436 -0.019801615 0.008094980 -0.000874990 0.008409119 -0.007131858 0.002040462 0.006169111 0.068822714 0.004001565 0.006364841 0.005671344 -0.001674649 -0.003785634 -0.008391665 0.003350768 0.003274714 0.005110833 -0.004736098 -0.002707286 -0.006880150 0.003997018 0.017158390 -0.011164922 -0.000934462 -0.006332125 0.004964737 -0.001618495 -0.001708778 -0.002594957 0.004925090 0.006715604 0.002025845 0.000115785 -0.004156124 0.005021663 -0.002274741 -0.004291565 0.005362815 -0.000558940 0.006591276 0.002144611 0.000940038 -0.000498656 -0.004019022 -0.004237923 0.000554217 0.004523572 -0.000978681 0.004374264 -0.001952204 0.000951426 -0.003234619 0.002107544 -0.001790007 -0.002005288 -0.004031733 0.000150803 -0.004401148 0.000543870 0.002872063 0.002693826 0.004811402 0.000783849 0.002309018 0.000966838 -0.001336440 0.001004428 -0.000669645 -0.000163982 -0.001009472 0.002677516 -0.001373602 -0.002590104 0.000114382 0.001272179 0.080741360 0.012300675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1230.27154650697 -1230.27159485189 -0.000048344919 -1230.27159501742 -0.000000165527 -1230.27159504419 -0.000000026776 -1230.27159506088 -0.000000016685 -1230.27159506265 -0.000000001773 -1230.27159506265 0.000000000003 -1230.27159506269 -0.000000000037 -1230.27159506 8 1.224934139071e+03 -5.664818384150e+03 1.818574034340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 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 -100.710540 -18.743849 -9.985870 -9.979568 -9.932332 -9.931048 -9.930006 -9.929442 -9.928790 -9.927334 -9.926197 -9.922335 -9.920887 -9.919740 -9.919544 -9.917157 -9.915859 -9.913491 -9.892957 -9.892942 -9.189555 -7.015260 -7.001728 -7.001157 -0.937190 -0.819006 -0.797035 -0.771379 -0.749362 -0.719212 -0.699594 -0.690954 -0.688666 -0.666692 -0.622652 -0.602697 -0.572903 -0.566321 -0.565732 -0.534323 -0.516946 -0.495744 -0.474391 -0.455015 -0.438237 -0.430376 -0.424862 -0.416031 -0.404966 -0.396829 -0.392309 -0.387684 -0.383077 -0.376891 -0.371933 -0.368236 -0.355083 -0.349783 -0.346058 -0.337556 -0.335303 -0.333079 -0.318674 -0.311379 -0.308723 -0.296716 -0.292321 -0.291416 -0.275312 -0.268743 -0.248498 -0.240216 -0.229239 -0.210668 -0.202418 -0.116679 -0.067715 -0.056607 -0.050326 -0.020282 -0.016034 0.029395 0.069630 0.076575 0.088534 0.091540 0.102080 0.103200 0.104295 0.104500 0.117697 0.127721 0.137998 0.139731 0.146829 0.147697 0.154476 0.158868 0.163695 0.166912 0.171403 0.179058 0.183439 0.185754 0.199995 0.206946 0.210032 0.212664 0.226939 0.228726 0.243387 0.248917 0.251651 0.262779 0.266848 0.269776 0.273831 0.278416 0.287111 0.290964 0.296545 0.304742 0.306362 0.309974 0.320309 0.320813 0.321529 0.328804 0.338440 0.343100 0.352511 0.354485 0.356866 0.361606 0.369111 0.375302 0.378993 0.385949 0.391367 0.394511 0.401126 0.403272 0.408857 0.411243 0.412967 0.417147 0.417273 0.430476 0.448973 0.455400 0.458598 0.458818 0.480441 0.485070 0.494348 0.504657 0.513833 0.521758 0.528345 0.537940 0.539890 0.542757 0.579203 0.598213 0.612463 0.615256 0.627495 0.628639 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151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74383 1.22402 0.97465 1.01029 1.08889 0.92833 1.78698 1.79838 1.80213 0.22848 0.22759 0.22789 0.72324 0.86835 0.90965 0.65850 0.87316 0.97388 1.13253 0.85917 0.97411 0.86872 1.33881 1.04517 0.97993 0.46890 0.22134 0.36268 1.17432 0.81408 0.72183 0.61401 0.86307 0.89913 0.85737 0.11665 0.13573 0.04387 1.17446 0.81393 0.76046 0.40852 0.91000 0.91145 0.73885 -0.16458 -0.28106 0.18080 1.17427 0.81433 0.72629 0.69241 0.91918 0.88673 0.89284 0.21693 0.18067 0.18734 1.17427 0.81433 0.72646 0.69154 0.91698 0.91255 0.86876 0.21378 0.22514 0.14554 1.17437 0.81396 0.74931 0.56152 0.91823 0.93210 0.76728 0.04413 0.19694 0.24569 1.17439 0.81400 0.74918 0.57751 0.93099 0.91645 0.76762 0.17641 0.11697 0.24813 1.17436 0.81393 0.75597 0.42753 0.91241 0.91167 0.78256 -0.12841 -0.33053 0.19413 1.17438 0.81395 0.75013 0.57847 0.93613 0.91700 0.75640 0.13672 0.09793 0.23674 1.17441 0.81397 0.75403 0.56481 0.92364 0.93152 0.74754 0.07329 0.16587 0.24153 1.17445 0.81384 0.76040 0.57536 0.92519 0.95897 0.70058 -0.01377 0.17326 0.20777 1.17434 0.81391 0.74817 0.55128 0.91006 0.92843 0.78689 0.02884 0.10397 0.26708 1.17438 0.81383 0.75387 0.47568 0.91152 0.90919 0.77767 -0.10555 -0.24494 0.22831 1.17459 0.81374 0.78625 0.37061 0.93416 0.85367 0.69174 0.04191 0.05213 0.18290 1.17439 0.81398 0.75392 0.56034 0.93565 0.92216 0.74857 0.12561 0.05698 0.23711 1.17440 0.81399 0.75639 0.56127 0.90843 0.96635 0.72793 0.02364 0.19605 0.21261 1.17437 0.81405 0.75121 0.53003 0.89696 0.94699 0.77570 -0.06544 0.17428 0.23125 1.17438 0.81406 0.75223 0.53842 0.95127 0.89775 0.76954 0.14030 -0.04232 0.22822 1.17454 0.81394 0.75480 0.64302 0.80048 0.91012 0.81203 -0.03061 -0.02039 0.24569 0.51768 0.27036 0.51062 0.25983 0.51062 0.27297 0.51145 0.27803 0.51131 0.27697 0.51064 0.27315 0.51068 0.25994 0.51639 0.25100 0.51581 0.24667 0.51770 0.25897 0.51506 0.24715 0.50882 0.22040 0.51916 0.27458 0.51766 0.25810 0.50770 0.20540 0.51146 0.23179 0.51107 0.22944 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 33 34 35 36 37 Cl O C C C C C 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 H -0.048245 -0.251359 -0.240076 0.547180 -0.690984 -0.689364 -0.403528 -0.471638 0.486381 -0.397839 -0.390611 -0.276046 -0.312976 0.306031 0.098304 -0.328731 -0.341049 -0.229408 -0.223833 -0.103619 0.211954 0.229543 0.216406 0.210522 0.211721 0.216210 0.229377 0.232613 0.237527 0.223324 0.237787 0.270780 0.206256 0.224247 0.286905 0.256746 0.259489 0.00000 1.78653788e+00 9.52196092e-01 -1.03162620e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5409 2.4202 -0.2622 5.1523 -116.5092 -123.0219 -130.9441 0.9896 0.6084 -1.2307 6.9826 0.4698 -7.4524 0.9896 0.6084 -1.2307 296.3565 -34.3730 -2.5647 59.9365 -65.7134 7.9831 39.9017 -20.4183 -3.6662 -6.1238 -15884.0951 -1455.8511 -341.7280 607.6478 -151.0576 61.3912 65.7196 -128.0024 82.7175 -2870.8662 -2854.6432 -313.6250 8.0391 -26.9099 49.5661 0 -1230.2715951 9.624E-9 8.209E-6 5.1913702,0.3493089,-5.5406792,0.7357103,0.4522998,-0.9149764 C01 [X(C18H17Cl1O1)] 1.7865379 0.9521961 -0.1031626 @ 0.000025528 -0.000012754 -0.000004020 0.000002732 0.000015849 -0.000001162 -0.000005894 -0.000009844 -0.000031320 0.000003795 -0.000000005 0.000002842 0.000001302 0.000013283 0.000017311 0.000001887 -0.000004724 0.000016308 -0.000003958 -0.000000441 -0.000000733 0.000001871 0.000002802 0.000014471 -0.000008309 -0.000004534 -0.000000968 0.000004232 0.000000474 0.000004694 -0.000003892 0.000000653 0.000008561 0.000010697 0.000006860 0.000002199 -0.000003209 0.000008407 0.000004290 0.000010809 0.000003089 -0.000000127 -0.000004000 -0.000024615 0.000004167 -0.000007806 0.000004563 -0.000003171 -0.000003640 0.000005886 0.000003902 0.000010371 -0.000005412 -0.000005286 0.000005761 -0.000005181 -0.000001266 -0.000037540 0.000023899 -0.000006756 0.000003005 -0.000001660 0.000001912 -0.000001131 0.000002659 -0.000003679 -0.000002841 -0.000001109 -0.000000731 -0.000001443 -0.000004569 -0.000004662 0.000006824 -0.000005108 -0.000006651 -0.000001594 -0.000004218 -0.000000432 0.000000852 -0.000003833 0.000002014 -0.000000015 -0.000002337 -0.000005443 -0.000001693 -0.000000239 0.000001861 0.000001161 -0.000000883 -0.000003722 0.000000286 0.000001334 0.000004477 -0.000002537 0.000000223 0.000006117 0.000003235 -0.000007019 -0.000003207 -0.000005548 0.000002839 -0.000006380 -0.000000577 0.000002909 0.000001893 0.000000829 0.000000390 -0.000007026 0.000000450 0.000002364 -0.000000279 267.64499999999987 AuxInfo=1/0/N:5,6,10,11,12,7,8,16,17,18,19,13,3,9,4,14,20,15,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37ClO1CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s9;s12;;s2s13s14;s14;s14;s16;s17;s1s18s19;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000284104 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H17ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.64499999999987 0 1 AuxInfo=1/0/N:5,6,10,11,12,7,8,16,17,18,19,13,3,9,4,14,20,15,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37ClO1CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s9;s12;;s2s13s14;s14;s14;s16;s17;s1s18s19;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16140.inp" -scrdir="/scratch/" chk=000284104-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 000284104 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 35 16 12 12 12 12 12 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 1 34.9688527 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 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 1.0078250 3 0 0 0 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 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 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| 0.000152 0.000038 0.085603 0.027763 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.798237e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1391.0386297234 242 560 242 75 75 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 37 37 37 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 0 0 0 0 0 267.64499999999987 AuxInfo=1/0/N:5,6,10,11,12,7,8,16,17,18,19,13,3,9,4,14,20,15,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37ClO1CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s9;s12;;s2s13s14;s14;s14;s16;s17;s1s18s19;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.818592 0.000000 13.429055 8.693187 0.000000 12.036844 7.166910 1.529163 0.000000 13.736671 9.415253 1.552557 2.549660 0.000000 13.816744 9.402424 1.552994 2.546398 2.557209 0.000000 10.869488 6.634549 2.573808 1.424305 3.149317 3.170034 0.000000 11.994823 6.463106 2.564784 1.417887 3.646986 3.618385 2.434272 0.000000 9.532844 4.299297 4.407393 2.878230 5.185822 5.180361 2.464136 2.467833 0.000000 9.579288 5.290189 3.869054 2.465532 4.457430 4.470447 1.404329 2.816622 1.427667 0.000000 10.837673 5.066267 3.864777 2.461633 4.825243 4.801014 2.811513 1.408997 1.424293 2.440274 0.000000 8.394600 2.839806 5.870607 4.341596 6.609628 6.605808 3.826588 3.789210 1.464364 2.549679 2.484735 0.000000 7.047530 2.407369 6.832183 5.323005 7.441149 7.457922 4.502404 5.007634 2.549191 3.101392 3.792815 1.372409 0.000000 4.640941 2.407031 9.374477 7.881893 9.895043 9.930300 6.950139 7.583476 5.132535 5.553438 6.324226 3.841599 2.584384 0.000000 6.147465 1.278029 8.252408 6.730174 8.878805 8.890404 5.976613 6.266526 3.880428 4.579258 4.946143 2.477542 1.482760 1.508479 0.000000 4.102120 3.719263 9.365152 7.947564 9.751104 9.825368 6.827609 7.901724 5.447703 5.501105 6.786318 4.408734 3.037179 1.421492 2.587625 0.000000 4.099934 2.792204 10.690719 9.180764 11.244954 11.263593 8.315661 8.769972 6.364466 6.912747 7.448623 4.981673 3.858707 1.422153 2.504675 2.444634 0.000000 2.789721 4.871517 10.642255 9.261800 10.959550 11.046733 8.080875 9.282707 6.839492 6.800550 8.190867 5.819817 4.448358 2.464950 3.873376 1.411387 2.827462 0.000000 2.794258 4.199196 11.832061 10.345188 12.315648 12.350790 9.379593 10.035256 7.593438 7.992575 8.749172 6.266347 5.048122 2.466193 3.816904 2.833194 1.407230 2.464426 0.000000 1.821186 5.037972 11.787558 10.358231 12.164099 12.230200 9.253347 10.240225 7.773438 7.920658 9.051645 6.593701 5.260053 2.819757 4.326502 2.426364 2.421973 1.408249 1.410582 0.000000 14.173369 9.031368 1.108613 2.141764 2.163233 2.163826 3.455508 2.596633 4.856573 4.607208 4.004014 6.281495 7.380236 9.958583 8.735429 10.079855 11.219425 11.400652 12.424762 12.484331 0.000000 13.643583 9.172778 2.207845 2.794933 1.104694 3.526101 3.437048 3.596140 5.102142 4.550382 4.674541 6.453528 7.319154 9.746259 8.699584 9.670910 11.057940 10.893737 12.149280 12.052718 2.521323 0.000000 14.799114 10.496364 2.197374 3.506468 1.105625 2.791868 4.181624 4.534492 6.248385 5.526081 5.801276 7.684963 8.534358 10.992385 9.974405 10.829903 12.345120 12.023058 13.412353 13.243252 2.497333 1.791753 0.000000 13.153108 9.342953 2.208003 2.847754 1.105899 2.830518 2.916857 4.135625 5.186325 4.203359 5.128926 6.558835 7.209135 9.551939 8.670682 9.258444 10.938281 10.392144 11.922716 11.653978 3.096943 1.786689 1.785775 0.000000 13.233244 9.321707 2.207322 2.839633 2.833258 1.105902 2.934095 4.103818 5.173403 4.210858 5.098508 6.547296 7.219628 9.582428 8.675369 9.332696 10.950585 10.480908 11.953008 11.718636 3.096748 3.853034 3.169359 2.657822 0.000000 14.871600 10.485615 2.198194 3.504595 2.788951 1.105673 4.195680 4.513870 6.244322 5.535499 5.783073 7.682207 8.548681 11.023474 9.984717 10.895354 12.361697 12.100746 13.443798 13.302509 2.501339 3.803294 2.566843 3.159091 1.786459 0.000000 13.788349 9.155284 2.208289 2.792862 3.525951 1.104686 3.474825 3.548205 5.097473 4.577967 4.634774 6.451885 7.354160 9.813714 8.725558 9.805527 11.096450 11.050462 12.216609 12.173523 2.519418 4.384676 3.803363 3.852944 1.786513 1.791891 0.000000 11.066379 7.440076 2.779324 2.183833 3.009522 3.052577 1.096513 3.431371 3.450563 2.162657 3.907985 4.709131 5.173900 7.462638 6.654812 7.139675 8.865862 8.289312 9.824830 9.547348 3.834672 3.500312 3.943757 2.429250 2.479970 3.973296 3.569202 0.000000 12.976585 7.167099 2.763037 2.175678 3.883034 3.839539 3.431053 1.096757 3.456073 3.913366 2.171730 4.655961 5.945813 8.492953 7.115826 8.900300 9.616332 10.293644 10.920691 11.202417 2.328844 3.772774 4.585150 4.606744 4.564131 4.552131 3.695494 4.342411 0.000000 8.716427 5.205325 4.735912 3.450181 5.157071 5.179274 2.162775 3.912277 2.189371 1.095762 3.439367 2.796818 2.827113 4.991297 4.276427 4.707072 6.399250 5.927921 7.352756 7.128827 5.573532 5.284577 6.209416 4.695671 4.714440 6.225847 5.328018 2.475079 5.009033 0.000000 11.024556 4.777513 4.738179 3.451319 5.724351 5.691282 3.908413 2.174259 2.178558 3.435640 1.096903 2.678171 4.049680 6.409470 4.938735 7.082656 7.381262 8.492720 8.742499 9.210641 4.679132 5.480873 6.650399 6.125809 6.086992 6.624692 5.423989 5.004887 2.497431 4.349730 0.000000 8.752438 2.436403 6.407614 4.906952 7.229438 7.208625 4.654385 4.060709 2.190301 3.503149 2.653201 1.100681 2.096696 4.112189 2.611275 4.968420 5.012088 6.351638 6.383758 6.931445 6.650041 6.999206 8.276684 7.314309 7.285349 8.259860 6.966681 5.621318 4.730840 3.878264 2.374049 0.000000 6.776756 3.370242 6.718165 5.278704 7.204021 7.240225 4.218709 5.257290 2.838972 2.850944 4.236432 2.147922 1.094218 2.779186 2.228795 2.676947 4.187858 4.032456 5.167743 5.080176 7.407883 7.161235 8.289012 6.817510 6.850105 8.319315 7.229854 4.683652 6.285216 2.212653 4.724205 3.086283 0.000000 4.943280 4.108175 8.492874 7.128791 8.820320 8.917230 5.929301 7.232554 4.839490 4.665888 6.237633 4.038554 2.720892 2.195701 2.847064 1.093786 3.447431 2.153571 3.926679 3.407852 9.268539 8.787437 9.884270 8.272172 8.372752 9.969046 8.960252 6.152270 8.274303 3.776742 6.685508 4.802289 2.006041 0.000000 4.976154 2.403534 10.879003 9.351813 11.512440 11.505994 8.628589 8.780558 6.480088 7.230085 7.405257 5.030717 4.130160 2.161510 2.652870 3.426049 1.094721 3.921886 2.182205 3.425398 11.309813 11.283443 12.609913 11.305938 11.291319 12.604167 11.277809 9.286035 9.538065 6.865810 7.177542 4.819961 4.700565 4.342065 0.000000 2.916177 5.852105 10.836569 9.533773 11.056112 11.169103 8.265430 9.709410 7.325561 7.079670 8.721669 6.464798 5.106196 3.459020 4.768057 2.184451 3.920983 1.093583 3.451235 2.176404 11.668342 11.038363 12.088196 10.394843 10.513380 12.189257 11.238645 8.330655 10.757319 6.110767 9.134036 7.116785 4.489857 2.486144 5.015455 0.000000 2.924254 4.846209 12.829879 11.329933 13.338923 13.363135 10.407833 10.950725 8.535811 9.012835 9.630721 7.163322 6.010052 3.460537 4.686888 3.926829 2.182375 3.451481 1.093686 2.179383 13.386392 13.148926 14.438551 12.973587 12.991923 14.460272 13.197231 10.884459 11.797696 8.409854 9.540576 7.167133 6.211754 5.020210 2.533424 4.348207 0.000000 C18H17ClO 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 0 0 0 0 0 267.64499999999987 AuxInfo=1/0/N:5,6,10,11,12,7,8,16,17,18,19,13,3,9,4,14,20,15,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:37ClO1CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s9;s12;;s2s13s14;s14;s14;s16;s17;s1s18s19;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8846341 0.0813417 0.0757395 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= 12561 NPrTT= 63305 LenC2= 9816 LenP2D= 30943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.45D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 221 221 221 221 221 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1229.90315914682 -1229.18950725546 0.713651891359 -1229.88807357445 -0.698566318990 -1230.22095160317 -0.332878028717 -1230.24070799009 -0.019756386926 -1230.26988168263 -0.029173692535 -1230.27115717516 -0.001275492529 -1230.27135955759 -0.000202382435 -1230.27145287204 -0.000093314449 -1230.27148525930 -0.000032387264 -1230.27150091655 -0.000015657250 -1230.27158382358 -0.000082907030 -1230.27158024353 0.000003580051 -1230.27158446632 -0.000004222783 -1230.27158446999 -0.000000003671 -1230.27158455934 -0.000000089357 -1230.27158456852 -0.000000009179 -1230.27158456871 -0.000000000188 -1230.27158456882 -0.000000000114 -1230.27158456883 -0.000000000010 -1230.27158457 20 1.224934060046e+03 -5.664818023751e+03 1.818573749413e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468337. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 1.32D+03 2.85D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 2.31D+02 3.23D+00. 111 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 8.93D-01 1.48D-01. 111 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 7.58D-04 3.25D-03. 76 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.56D-07 3.94D-05. 14 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.05D-11 3.16D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.20D-15 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 536 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 455.222 2.998 206.967 -1.298 -0.725 98.582 758.324 8.768 460.982 -4.731 -3.219 145.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2578.100S 2018-03-30T06:57:47.000+02:00 -100.71054 -18.74385 -9.98587 -9.97957 -9.93233 -9.93105 -9.93000 -9.92945 -9.92879 -9.92734 -9.92620 -9.92234 -9.92090 -9.91973 -9.91955 -9.91717 -9.91586 -9.91350 -9.89296 -9.89294 -9.18956 -7.01526 -7.00173 -7.00116 -0.93719 -0.81901 -0.79704 -0.77138 -0.74936 -0.71921 -0.69959 -0.69095 -0.68867 -0.66669 -0.62265 -0.60270 -0.57290 -0.56632 -0.56574 -0.53433 -0.51695 -0.49575 -0.47439 -0.45502 -0.43824 -0.43038 -0.42486 -0.41603 -0.40497 -0.39683 -0.39231 -0.38769 -0.38308 -0.37689 -0.37193 -0.36824 -0.35509 -0.34979 -0.34606 -0.33756 -0.33531 -0.33308 -0.31868 -0.31138 -0.30872 -0.29672 -0.29232 -0.29142 -0.27531 -0.26875 -0.24850 -0.24022 -0.22924 -0.21067 -0.20242 -0.11668 -0.06772 -0.05661 -0.05033 -0.02028 -0.01604 0.02939 0.06963 0.07656 0.08852 0.09153 0.10208 0.10319 0.10429 0.10449 0.11770 0.12772 0.13800 0.13973 0.14683 0.14769 0.15447 0.15886 0.16369 0.16691 0.17139 0.17905 0.18343 0.18574 0.19998 0.20693 0.21003 0.21265 0.22693 0.22871 0.24338 0.24889 0.25163 0.26275 0.26683 0.26974 0.27383 0.27840 0.28710 0.29097 0.29654 0.30471 0.30633 0.30997 0.32030 0.32082 0.32151 0.32879 0.33845 0.34309 0.35246 0.35448 0.35684 0.36158 0.36909 0.37530 0.37894 0.38596 0.39136 0.39448 0.40109 0.40327 0.40885 0.41123 0.41294 0.41712 0.41726 0.43049 0.44896 0.45535 0.45858 0.45881 0.48043 0.48502 0.49432 0.50465 0.51381 0.52175 0.52835 0.53796 0.53989 0.54277 0.57920 0.59822 0.61246 0.61526 0.62751 0.62866 0.65178 0.67528 0.68087 0.68478 0.69670 0.70896 0.73256 0.75350 0.77311 0.77948 0.78243 0.81474 0.83645 0.87642 0.88029 0.90053 0.91243 0.92370 0.93771 0.94313 0.95493 0.96873 0.99066 0.99336 1.01994 1.02454 1.03957 1.04724 1.07231 1.08087 1.08746 1.09995 1.11143 1.11961 1.12436 1.14695 1.17096 1.19496 1.20689 1.22143 1.22323 1.24367 1.30346 1.34413 1.37679 1.38862 1.44349 1.46586 1.51811 1.67579 5.86732 5.89967 5.90244 8.80377 22.25804 22.38071 22.47125 22.49802 22.54190 22.55278 22.56519 22.57217 22.61197 22.61471 22.64374 22.67394 22.68619 22.69099 22.73652 22.75850 22.76799 22.78987 41.55495 217.70595 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 33 34 35 36 37 Cl O C C C C C 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 H -0.048247 -0.251335 -0.239791 0.547012 -0.690961 -0.689499 -0.403520 -0.471497 0.486324 -0.397845 -0.390613 -0.276132 -0.312905 0.306141 0.098261 -0.328808 -0.341108 -0.229397 -0.223863 -0.103623 0.211898 0.229533 0.216389 0.210498 0.211723 0.216233 0.229386 0.232626 0.237482 0.223337 0.237811 0.270814 0.206247 0.224232 0.286929 0.256756 0.259511 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 17 18 19 20 Cl O C C C C C C C C C C C C C C C C C C -0.048247 -0.251335 -0.027894 0.547012 -0.034541 -0.032156 -0.170894 -0.234015 0.486324 -0.174508 -0.152801 -0.005318 -0.106658 0.306141 0.098261 -0.104576 -0.054179 0.027359 0.035647 -0.103623 0.00000 1.76470743e+00 -9.97687849e-01 1.58977710e-03 4.55222135e+02 2.99817721e+00 2.06966746e+02 -1.29765141e+00 -7.25032750e-01 9.85818084e+01 -24.1435 -7.0180 -3.8198 -0.0014 0.0010 0.0012 2.6669 16.2117 31.0786 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.2822 12.7853 30.7214 35.0845 53.7477 82.4752 121.1977 127.7642 147.9661 170.2269 199.8964 214.0684 242.9801 258.3528 270.0278 273.7595 292.7746 313.6195 372.4654 395.6161 405.7154 418.1839 453.8885 473.9300 497.4787 524.6960 540.2321 547.7633 623.1471 635.1510 668.0937 677.7490 723.1573 730.6721 759.8909 797.2271 824.2447 839.5092 841.8445 856.8104 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