Gaussian 09 GINC-KIMIK2019 CBGUSER 000268176 EM64L-G09RevD.01 1-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 272.2160999999998 0 1 AuxInfo=1/0/N:8,22,18,20,21,14,15,16,17,12,13,5,19,11,6,7,9,10,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:38O1NN1CCC3C3CC3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s4;s7;s1s2s9;s7;s6;s6;s12;s13;s11;s11;s14s15;s3s9;s16;s17;s20s21;s5;s5;s2;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13806.inp" -scrdir="/scratch/" chk=000268176.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 000268176 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 16 14 14 12 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 15.9949146 14.0030740 14.0030740 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 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 2 2 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 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 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 R39 R40 1 2 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 20 21 21 22 10 4 10 25 19 5 6 8 7 23 24 12 13 9 11 26 27 28 10 19 16 17 14 29 15 30 18 31 18 32 20 33 21 34 35 22 36 22 37 38 1.2162 1.489 1.4028 1.0205 1.1564 1.555 1.5345 1.5376 1.4999 1.1096 1.1149 1.4057 1.3996 1.3543 1.4783 1.0962 1.0975 1.0983 1.4979 1.4257 1.403 1.4042 1.3958 1.0888 1.4 1.0908 1.3994 1.0889 1.3962 1.0899 1.3976 1.0904 1.3966 1.0908 1.0886 1.3985 1.0899 1.3993 1.0894 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 4 4 10 2 2 2 5 5 6 4 4 4 7 7 23 4 4 12 5 5 9 4 4 4 26 26 27 7 7 10 1 1 2 7 7 16 6 6 14 6 6 15 12 12 18 13 13 18 11 11 20 11 11 21 14 14 15 16 16 22 17 17 22 20 20 21 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 20 20 20 21 21 21 22 22 22 10 25 25 5 6 8 6 8 8 7 23 24 23 24 24 12 13 13 9 11 11 26 27 28 27 28 28 10 19 19 2 9 9 16 17 17 14 29 29 15 30 30 18 31 31 18 32 32 20 33 33 21 34 34 15 35 35 22 36 36 22 37 37 21 38 38 124.1106 117.7748 117.9223 108.018 111.9825 107.4866 109.2526 110.2336 109.8375 112.453 109.8616 109.8005 111.43 108.2272 104.7657 118.6099 122.3464 119.0421 119.9855 116.6054 123.3989 111.8165 112.0001 111.5004 107.166 106.6163 107.4402 121.1577 123.109 115.7325 119.0851 125.2813 115.6311 120.3466 119.5291 120.1241 120.5378 120.2686 119.1928 120.3529 121.0172 118.6297 120.1339 119.9348 119.9312 120.3456 119.5771 120.0771 119.7527 120.162 120.0839 119.7499 120.0731 120.1684 119.5876 120.1615 120.2508 120.1601 119.7795 120.058 120.1588 119.8659 119.9747 120.052 119.9749 119.9721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 3 3 19 19 9 9 16 16 -1 -2 179.7807 estimate D2E/DX2|estimate D2E/DX2 180.1939 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 10 10 10 25 25 25 4 4 25 25 2 2 2 6 6 6 8 8 8 2 2 5 5 8 8 2 2 2 5 5 5 6 6 6 4 4 23 23 24 24 4 4 13 13 4 4 12 12 5 5 11 11 5 5 9 9 7 7 19 19 7 7 17 17 7 7 16 16 6 6 29 29 6 6 30 30 12 12 31 31 13 13 32 32 11 11 33 33 11 11 34 34 16 16 36 36 17 17 37 37 2 2 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 4 4 4 4 4 4 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 6 8 5 6 8 1 9 1 9 7 23 24 7 23 24 7 23 24 12 13 12 13 12 13 26 27 28 26 27 28 26 27 28 9 11 9 11 9 11 14 29 14 29 15 30 15 30 10 19 10 19 16 17 16 17 1 2 1 2 20 33 20 33 21 34 21 34 18 31 18 31 18 32 18 32 15 35 15 35 14 35 14 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38 34.0523 -86.2939 152.9847 -151.1026 88.5513 -32.1702 178.0351 -2.5126 3.1971 -177.3506 -48.0811 -172.8048 72.4823 73.9615 -50.7622 -165.4751 -165.2524 70.0239 -44.689 -174.902 5.5731 65.4734 -114.0514 -55.554 124.9211 -171.1741 -50.8684 69.5677 -53.6738 66.6319 -172.932 66.7614 -172.9329 -52.4968 34.663 -146.4615 158.5201 -22.6045 -86.8023 92.0732 -179.5532 0.775 -0.0124 -179.6841 179.5027 -0.3666 -0.0202 -179.8894 -0.8707 179.4865 -179.6663 0.6909 -116.3893 63.7554 62.444 -117.4113 162.8052 -16.6085 -17.527 163.0594 179.6439 -0.7895 -0.5017 179.0649 -179.9965 1.0674 0.1478 -178.7882 0.0484 -179.8471 179.7237 -0.1719 0.0168 -179.8659 179.8891 0.0065 -0.0516 179.9672 179.8439 -0.1373 0.0192 -179.9996 179.9013 -0.1175 0.4326 179.8803 -179.1343 0.3134 0.2763 -179.4298 179.2114 -0.4948 -0.0103 179.6185 -179.4564 0.1723 -0.3463 -179.9751 179.3595 -0.2692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12255 LenP2D= 39775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.44D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00280 0.00540 0.00811 0.00954 0.01057 0.01309 0.01434 0.01529 0.01897 0.02011 0.02021 0.02065 0.02074 0.02080 0.02086 0.02103 0.02103 0.02107 0.02110 0.02110 0.02116 0.02118 0.02120 0.02128 0.02225 0.02442 0.03710 0.04207 0.05056 0.05442 0.05472 0.05520 0.05630 0.06982 0.07420 0.08635 0.09473 0.09864 0.13458 0.15670 0.15722 0.15887 0.15948 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16027 0.16057 0.16980 0.20213 0.21993 0.22000 0.22003 0.22027 0.22903 0.23556 0.24152 0.24801 0.25016 0.25050 0.25548 0.26254 0.28061 0.29361 0.29660 0.30993 0.31698 0.32093 0.32665 0.32823 0.33913 0.33964 0.34164 0.34687 0.34718 0.34792 0.34826 0.34848 0.34875 0.34904 0.34947 0.34966 0.35044 0.36134 0.41424 0.41525 0.41571 0.41734 0.41921 0.42150 0.44230 0.45197 0.45274 0.45553 0.45786 0.45887 0.45937 0.46161 0.48379 0.54384 0.87171 1.22639 RFO step: Lambda=-6.71713932D-07. 1 2 3 0.00164064 0.00000140 0.00000000 0.00000070 0.00000044 0.00000044 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 R39 R40 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 A64 A65 A66 A67 A68 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.39695 2.79973 2.62138 1.93483 2.25975 2.93772 2.93502 2.92823 2.87680 2.08161 2.09901 2.68495 2.67478 2.61503 2.80660 2.08414 2.08755 2.08899 2.84861 2.71523 2.69065 2.69288 2.66695 2.07436 2.67284 2.06807 2.67321 2.07091 2.66797 2.07037 2.66361 2.06800 2.66412 2.07122 2.07011 2.67268 2.06947 2.67284 2.06995 2.07012 2.18042 2.07514 2.01530 1.85980 1.95628 1.87688 1.93261 1.91866 1.91799 1.98320 1.91870 1.89436 1.92838 1.87943 1.85456 2.08839 2.12811 2.06664 2.05489 2.05843 2.16865 1.93707 1.92726 1.93094 1.89368 1.87382 1.89963 2.12019 2.16113 2.00184 2.12982 2.13643 2.01688 2.11988 2.09648 2.06679 2.11140 2.09841 2.07332 2.10738 2.09291 2.08288 2.09665 2.09092 2.09561 2.10152 2.08603 2.09562 2.10626 2.09097 2.08570 2.10805 2.09302 2.08091 2.08277 2.09966 2.10076 2.10038 2.08615 2.09665 2.09777 2.08964 2.09577 2.08695 2.09799 2.09824 3.16623 3.14776 0.69177 -1.42492 2.74839 -2.62584 1.54065 -0.56922 3.00833 -0.14511 0.03738 -3.11606 -0.87199 -3.04327 1.21828 1.25973 -0.91155 -2.93319 -2.90084 1.21106 -0.81058 3.14154 -0.01075 1.06730 -2.08499 -1.05571 2.07519 -3.09339 -0.99265 1.11153 -1.07530 1.02544 3.12962 1.05602 -3.12643 -1.02225 0.57593 -2.61635 2.74198 -0.45030 -1.52279 1.56811 3.13220 0.00163 0.00093 -3.12964 -3.13174 0.01354 -0.00072 -3.13862 0.02064 -3.12895 -3.06677 0.06683 -2.37057 0.76190 0.71674 -2.43398 2.86776 -0.26194 -0.26653 2.88696 3.13239 0.01527 -0.00023 -3.11735 3.13558 0.04709 -0.01486 -3.10335 -0.00011 -3.13965 3.13061 -0.00893 -0.00031 -3.13607 3.13761 0.00185 -0.00093 3.13963 3.13860 -0.00402 0.00114 -3.13942 3.13687 -0.00369 0.01062 -3.13244 3.12781 -0.01525 0.01961 -3.11779 3.10847 -0.02893 -0.00601 3.13473 3.13705 -0.00540 -0.00901 3.13344 3.12838 -0.01236 0.00000 -0.00002 -0.00011 0.00001 0.00025 0.00002 0.00005 0.00008 0.00006 -0.00004 -0.00004 -0.00001 -0.00003 -0.00003 0.00005 -0.00002 0.00000 -0.00005 0.00001 -0.00002 -0.00009 0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00006 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00006 0.00000 -0.00001 0.00007 -0.00003 -0.00004 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00005 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00020 -0.00022 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00010 0.00011 0.00005 -0.00002 -0.00003 -0.00015 0.00011 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00005 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00005 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00003 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0.00003 -0.00040 0.00008 -0.00034 -0.00060 -0.00017 -0.00077 -0.00035 -0.00004 -0.00008 -0.00026 0.00007 0.00028 0.00000 0.00018 0.00014 0.00015 -0.00009 -0.00012 -0.00002 -0.00003 -0.00002 0.00029 -0.00001 0.00004 -0.00008 0.00016 0.00006 -0.00015 0.00000 -0.00004 0.00004 -0.00004 0.00000 -0.00006 0.00001 -0.00003 -0.00001 -0.00003 0.00002 -0.00002 -0.00006 0.00000 -0.00003 -0.00001 -0.00009 0.00002 -0.00001 0.00036 -0.00006 -0.00017 -0.00023 0.00007 -0.00013 0.00033 0.00003 -0.00009 -0.00026 0.00031 -0.00034 -0.00009 0.00016 0.00024 -0.00003 0.00006 -0.00004 -0.00005 0.00059 -0.00063 -0.00019 -0.00003 0.00006 -0.00004 0.00004 0.00017 -0.00005 -0.00036 0.00040 0.00016 0.00006 -0.00021 -0.00038 0.00021 0.00018 0.00003 -0.00002 -0.00002 0.00000 -0.00013 0.00013 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00001 -0.00011 -0.00014 0.00024 -0.00011 0.00000 0.00008 -0.00002 -0.00003 0.00004 -0.00002 0.00001 0.00002 -0.00004 0.00002 0.00002 0.00010 -0.00002 -0.00007 0.00055 0.00057 -0.00009 -0.00039 -0.00024 0.00078 0.00048 0.00063 -0.00067 0.00050 -0.00152 -0.00035 -0.00053 -0.00046 -0.00073 -0.00040 -0.00033 -0.00060 -0.00027 -0.00020 -0.00047 -0.00163 -0.00187 -0.00161 -0.00184 -0.00181 -0.00204 0.00033 0.00013 0.00036 0.00000 -0.00020 0.00003 0.00038 0.00018 0.00041 0.00102 -0.00094 0.00117 -0.00079 0.00150 -0.00046 -0.00037 -0.00023 -0.00015 -0.00001 0.00035 0.00032 0.00012 0.00009 -0.00064 -0.00149 0.00141 0.00057 0.00031 0.00219 -0.00177 0.00011 0.00104 -0.00014 0.00181 0.00064 0.00067 0.00068 -0.00118 -0.00117 -0.00109 -0.00035 0.00073 0.00146 0.00008 0.00009 -0.00006 -0.00005 -0.00002 0.00007 0.00001 0.00010 0.00003 -0.00003 0.00001 -0.00004 -0.00006 0.00000 -0.00015 -0.00009 0.00073 0.00083 0.00072 0.00082 0.00016 0.00050 -0.00057 -0.00023 0.00018 -0.00033 0.00008 -0.00043 -0.00063 -0.00011 -0.00096 -0.00045 2.39692 2.79965 2.62112 1.93490 2.26002 2.93772 2.93520 2.92836 2.87695 2.08152 2.09889 2.68493 2.67476 2.61501 2.80689 2.08413 2.08759 2.08891 2.84877 2.71528 2.69049 2.69288 2.66692 2.07440 2.67280 2.06807 2.67314 2.07092 2.66795 2.07036 2.66358 2.06802 2.66410 2.07116 2.07011 2.67265 2.06946 2.67275 2.06997 2.07012 2.18078 2.07508 2.01513 1.85957 1.95635 1.87675 1.93294 1.91869 1.91791 1.98294 1.91901 1.89402 1.92829 1.87959 1.85480 2.08836 2.12817 2.06660 2.05484 2.05901 2.16802 1.93688 1.92723 1.93100 1.89364 1.87387 1.89980 2.12014 2.16077 2.00224 2.12998 2.13649 2.01667 2.11950 2.09669 2.06697 2.11144 2.09839 2.07330 2.10738 2.09278 2.08302 2.09665 2.09092 2.09561 2.10154 2.08599 2.09563 2.10615 2.09083 2.08594 2.10794 2.09302 2.08099 2.08275 2.09963 2.10080 2.10035 2.08616 2.09667 2.09773 2.08966 2.09579 2.08705 2.09797 2.09817 3.16678 3.14833 0.69168 -1.42531 2.74815 -2.62506 1.54113 -0.56859 3.00766 -0.14461 0.03586 -3.11641 -0.87252 -3.04373 1.21755 1.25933 -0.91188 -2.93379 -2.90111 1.21086 -0.81105 3.13990 -0.01262 1.06569 -2.08684 -1.05752 2.07314 -3.09306 -0.99252 1.11189 -1.07530 1.02524 3.12965 1.05639 -3.12625 -1.02184 0.57695 -2.61729 2.74314 -0.45110 -1.52130 1.56765 3.13183 0.00140 0.00079 -3.12964 -3.13140 0.01386 -0.00060 -3.13854 0.02000 -3.13043 -3.06536 0.06740 -2.37026 0.76408 0.71497 -2.43387 2.86879 -0.26208 -0.26471 2.88760 3.13306 0.01595 -0.00141 -3.11851 3.13450 0.04673 -0.01413 -3.10189 -0.00004 -3.13956 3.13055 -0.00897 -0.00033 -3.13600 3.13763 0.00196 -0.00090 3.13960 3.13862 -0.00406 0.00108 -3.13942 3.13672 -0.00378 0.01135 -3.13161 3.12853 -0.01443 0.01977 -3.11730 3.10790 -0.02916 -0.00583 3.13439 3.13713 -0.00583 -0.00964 3.13332 3.12742 -0.01281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000040 0.007203 0.001640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.861327e-07 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 R39 R40 1 2 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 20 21 21 22 10 4 10 25 19 5 6 8 7 23 24 12 13 9 11 26 27 28 10 19 16 17 14 29 15 30 18 31 18 32 20 33 21 34 35 22 36 22 37 38 1.2684 1.4816 1.3872 1.0239 1.1958 1.5546 1.5531 1.5496 1.5223 1.1015 1.1107 1.4208 1.4154 1.3838 1.4852 1.1029 1.1047 1.1054 1.5074 1.4368 1.4238 1.425 1.4113 1.0977 1.4144 1.0944 1.4146 1.0959 1.4118 1.0956 1.4095 1.0943 1.4098 1.096 1.0955 1.4143 1.0951 1.4144 1.0954 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A64 A65 A66 4 4 10 2 2 2 5 5 6 4 4 4 7 7 23 4 4 12 5 5 9 4 4 4 26 26 27 7 7 10 1 1 2 7 7 16 6 6 14 6 6 15 12 12 18 13 13 18 11 11 20 11 11 21 14 14 15 16 16 22 17 17 22 20 20 21 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 20 20 20 21 21 21 22 22 22 10 25 25 5 6 8 6 8 8 7 23 24 23 24 24 12 13 13 9 11 11 26 27 28 27 28 28 10 19 19 2 9 9 16 17 17 14 29 29 15 30 30 18 31 31 18 32 32 20 33 33 21 34 34 15 35 35 22 36 36 22 37 37 21 38 38 124.929 118.897 115.4682 106.559 112.0867 107.5373 110.7304 109.9309 109.8929 113.629 109.9333 108.539 110.4879 107.6834 106.2583 119.6558 121.9319 118.4096 117.7367 117.9392 124.2545 110.9861 110.424 110.6349 108.5 107.3622 108.8406 121.4777 123.8238 114.6971 122.0295 122.4083 115.5586 121.4602 120.1195 118.4183 120.9746 120.23 118.7925 120.7442 119.9151 119.3404 120.1295 119.8011 120.0693 120.4082 119.5209 120.07 120.6797 119.8038 119.5018 120.7824 119.921 119.2276 119.334 120.3015 120.3645 120.3428 119.5277 120.1294 120.1935 119.7274 120.0786 119.5734 120.2061 120.2205 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 3 19 9 16 -1 181.4116 -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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 10 10 10 25 25 25 4 4 25 25 2 2 2 6 6 6 8 8 8 2 2 5 5 8 8 2 2 2 5 5 5 6 6 6 4 4 23 23 24 24 4 4 13 13 4 4 12 12 5 5 11 11 5 5 9 9 7 7 19 19 7 7 17 17 7 7 16 16 6 6 29 29 6 6 30 30 12 12 31 31 13 13 32 32 11 11 33 33 11 11 34 34 16 16 36 36 17 17 37 2 2 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 4 4 4 4 4 4 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 6 8 5 6 8 1 9 1 9 7 23 24 7 23 24 7 23 24 12 13 12 13 12 13 26 27 28 26 27 28 26 27 28 9 11 9 11 9 11 14 29 14 29 15 30 15 30 10 19 10 19 16 17 16 17 1 2 1 2 20 33 20 33 21 34 21 34 18 31 18 31 18 32 18 32 15 35 15 35 14 35 14 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 39.6356 -81.6421 157.471 -150.4495 88.2728 -32.6141 172.3648 -8.314 2.1415 -178.5373 -49.9611 -174.3664 69.802 72.1773 -52.228 -168.0595 -166.2059 69.3888 -46.4428 179.9969 -0.6162 61.1516 -119.4614 -60.4874 118.8995 -177.2381 -56.8747 63.6859 -61.6101 58.7533 179.3138 60.5053 -179.1313 -58.5707 32.9981 -149.906 157.1036 -25.8005 -87.2496 89.8463 179.4619 0.0935 0.0534 -179.315 -179.4355 0.7757 -0.0412 -179.83 1.1828 -179.2754 -175.713 3.8288 -135.8238 43.6534 41.0662 -139.4566 164.3103 -15.0081 -15.2708 165.4109 179.4727 0.8751 -0.0131 -178.6108 179.6557 2.698 -0.8513 -177.8091 -0.0065 -179.8887 179.3708 -0.5114 -0.0179 -179.6838 179.7721 0.1062 -0.0531 179.8877 179.8287 -0.2305 0.0653 -179.8754 179.7294 -0.2114 0.6084 -179.4754 179.2103 -0.8736 1.1235 -178.6363 178.1022 -1.6577 -0.3445 179.6065 179.7398 -0.3091 -0.5162 179.5328 179.2428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.92240 0.92005 0.24274 0.05423 0.19187 1.17435 0.81399 0.75126 0.55669 0.78219 0.95247 0.89786 0.19725 0.20250 0.07200 1.17438 0.81409 0.75392 0.52997 0.77849 0.94290 0.90243 0.20450 0.16211 0.00522 1.17439 0.81408 0.75607 0.51930 0.77652 0.92130 0.92202 0.21968 -0.03535 0.16531 1.17436 0.81396 0.75402 0.54603 0.91591 0.93306 0.77689 0.03169 0.22035 0.23971 1.17435 0.81393 0.75186 0.55649 0.95040 0.89808 0.78073 0.18443 0.08535 0.21135 1.17439 0.81413 0.75556 0.52838 0.78264 0.92983 0.90926 0.22220 0.04756 0.07811 1.17450 0.81349 0.77898 0.29741 0.85261 0.82680 0.89665 0.19283 0.21570 0.18460 1.17439 0.81411 0.75654 0.51230 0.94436 0.90867 0.76803 0.13617 -0.00392 0.20813 1.17438 0.81410 0.75586 0.51250 0.92062 0.92693 0.77428 -0.05101 0.17227 0.22993 1.17440 0.81413 0.75669 0.52649 0.93699 0.91242 0.76812 0.08420 0.04995 0.21432 0.51043 0.23580 0.50358 0.23631 0.49131 0.18585 0.51442 0.25915 0.51166 0.24740 0.51198 0.24743 0.52142 0.24732 0.51680 0.21779 0.51938 0.24814 0.51812 0.24536 0.51667 0.22520 0.51668 0.22400 0.51865 0.24406 0.51784 0.24465 0.51842 0.24640 0.51822 0.24461 1.7105 6.4818 4.5668 8.1115 -116.3778 -141.1120 -126.1970 -4.3805 -4.8009 -12.3352 11.5178 -13.2164 1.6986 -4.3805 -4.8009 -12.3352 -65.2165 130.1644 -8.9198 2.3955 14.1386 -1.9231 42.0288 15.8574 11.6022 14.4033 -4272.9863 -2828.6528 -1218.1785 -200.3418 -142.8014 -22.6449 -65.7553 -170.1010 -5.3183 -1126.9993 -973.2431 -663.5887 -100.6618 -63.9460 -38.9202 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 0 272.2160999999998 AuxInfo=1/0/N:8,22,18,20,21,14,15,16,17,12,13,5,19,11,6,7,9,10,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:38O1NN1CCC3C3CC3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s4;s7;s1s2s9;s7;s6;s6;s12;s13;s11;s11;s14s15;s3s9;s16;s17;s20s21;s5;s5;s2;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323672 0.000000 3.551936 4.824227 0.000000 3.698426 1.481555 5.463467 0.000000 4.125942 2.434035 5.019667 1.554572 0.000000 4.400121 2.517482 5.709999 1.553146 2.557004 0.000000 3.666057 2.847125 3.599831 2.575134 1.522336 3.191181 0.000000 4.741963 2.445333 6.926323 1.549552 2.541676 2.539918 3.907122 0.000000 2.435302 2.449669 2.632432 2.895461 2.488642 3.484132 1.383815 4.320596 0.000000 1.268413 1.387174 3.528157 2.544146 2.880241 3.326745 2.523041 3.755438 1.507422 0.000000 4.953257 4.329247 3.826794 3.880282 2.577202 4.251737 1.485189 5.104675 2.536608 3.917741 0.000000 5.780032 3.835820 6.688742 2.571909 3.127634 1.420816 3.896375 3.102008 4.542379 4.649546 4.584488 0.000000 4.141922 2.864039 5.444833 2.596383 3.661848 1.415434 3.854287 3.641614 3.687115 3.355853 4.928855 2.436348 0.000000 6.712818 4.981263 7.334490 3.879819 4.444823 2.464635 4.972010 4.412826 5.517625 5.675003 5.482239 1.411291 2.820786 0.000000 5.366250 4.277715 6.219900 3.896292 4.836703 2.459853 4.939578 4.808386 4.837600 4.673590 5.774081 2.814678 1.414409 2.439505 0.000000 5.365176 5.267108 3.506805 5.089995 3.778836 5.573460 2.537790 6.304868 3.119594 4.566855 1.423828 5.995524 6.114683 6.853867 6.959178 0.000000 6.122992 5.138143 5.001920 4.317369 3.068865 4.358285 2.522003 5.391858 3.720990 4.993009 1.425012 4.233580 5.163006 4.946378 5.762871 2.447272 0.000000 6.543703 5.164985 7.128525 4.405482 5.162077 2.852595 5.422593 5.129240 5.647560 5.690762 6.024297 2.448888 2.452613 1.414600 1.411830 7.300727 5.672777 0.000000 2.815005 3.708880 1.195806 4.290030 3.849826 4.651305 2.488572 5.741976 1.436835 2.479264 3.020856 5.665511 4.551767 6.443235 5.488761 3.052520 4.259045 6.370676 0.000000 6.747976 6.629828 4.492242 6.321913 4.945021 6.678774 3.829024 7.483598 4.494246 5.962872 2.462122 6.890911 7.241319 7.617469 7.936851 1.409521 2.821488 8.115708 4.282031 0.000000 7.362312 6.528872 5.727691 5.721234 4.431897 5.703823 3.819893 6.738350 4.928530 6.293916 2.464643 5.428788 6.453844 5.957658 6.905693 2.824479 1.409790 6.683789 5.205362 2.444467 0.000000 7.637642 7.176193 5.519659 6.593660 5.216781 6.740222 4.335631 7.677915 5.247948 6.709680 2.850521 6.658263 7.392879 7.236221 7.918476 2.449732 2.448209 7.850224 5.222156 1.414320 1.414406 0.000000 5.184994 3.398481 5.741932 2.190369 1.101543 2.736690 2.169050 2.859336 3.377240 3.923837 2.669823 2.762177 4.007960 4.030254 4.968961 3.990764 2.615404 4.985746 4.627400 4.925182 3.903091 4.897676 0.000000 4.304238 2.742599 5.440020 2.179102 1.110747 3.500235 2.139750 2.655328 2.960501 3.187308 3.060246 4.073795 4.600825 5.443122 5.849572 3.995522 3.691937 6.208245 4.286358 5.155075 4.931909 5.553616 1.769819 0.000000 2.504987 1.023869 5.549486 2.170109 3.346824 3.058137 3.867681 2.593233 3.369961 2.047933 5.350826 4.371695 3.210814 5.447531 4.568091 6.257693 6.143420 5.533991 4.507914 7.632203 7.539878 8.198298 4.254761 3.516953 0.000000 5.728319 3.417421 7.574639 2.200355 2.808583 2.797905 4.284479 1.102880 4.968499 4.652553 5.250790 2.816110 4.079529 4.092218 5.046907 6.529847 5.255555 5.060192 6.388815 7.573095 6.514015 7.574016 2.685285 2.974948 3.668708 0.000000 4.748906 2.672164 7.088033 2.194567 2.777425 3.506732 4.117383 1.104683 4.492571 3.868669 5.308327 4.128273 4.554123 5.478145 5.807159 6.355039 5.754136 6.201230 5.906029 7.553725 7.063259 7.869905 3.235327 2.428662 2.737162 1.791601 0.000000 4.924130 2.731503 7.450215 2.197827 3.510835 2.777874 4.744355 1.105445 4.939764 4.117715 6.020009 3.404280 3.570361 4.515968 4.642732 7.226089 6.313073 5.045309 6.302393 8.441203 7.678676 8.646282 3.858227 3.695760 2.494814 1.779321 1.797513 0.000000 6.304757 4.215647 7.188726 2.771167 2.985355 2.189552 4.008124 2.956228 4.905299 5.102477 4.549266 1.097704 3.437576 2.165406 3.912189 5.968429 4.048416 3.434957 6.116680 6.781256 5.176916 6.454609 2.319066 3.767709 4.783284 2.331131 3.867701 3.472797 0.000000 3.265701 2.473272 4.956864 2.807163 3.915010 2.178564 3.922265 3.904804 3.375827 2.734977 5.139328 3.433249 1.094373 3.915080 2.171435 6.166834 5.643912 3.437946 4.118752 7.390972 6.956065 7.739172 4.514025 4.722143 2.675346 4.583088 4.644263 3.763689 4.351110 0.000000 7.756715 5.959447 8.213849 4.746369 5.143864 3.453419 5.727651 5.110009 6.422841 6.678386 6.045467 2.174854 3.916639 1.095880 3.435075 7.412966 5.279607 2.180716 7.339804 8.028160 6.112418 7.465309 4.533065 6.093616 6.437845 4.583523 6.149811 5.253245 2.484668 5.010952 0.000000 5.582947 4.888996 6.362721 4.769417 5.736633 3.446600 5.673309 5.711166 5.353954 5.110339 6.506420 3.910228 2.174394 3.435249 1.095592 7.580153 6.586681 2.177992 5.790184 8.555590 7.681210 8.605026 5.963701 6.728893 5.075425 6.046393 6.666305 5.448598 5.007774 2.490493 4.345028 0.000000 4.832253 5.135423 2.957049 5.257982 4.066567 5.909406 2.761218 6.475193 2.909170 4.240845 2.184893 6.547900 6.341399 7.475581 7.296117 1.094337 3.442802 7.819958 2.610084 2.168761 3.918694 3.436989 4.529799 4.126340 6.059560 6.861003 6.406288 7.348712 6.589636 6.204765 8.137653 7.836715 0.000000 6.224450 4.899775 5.577568 3.844093 2.830328 3.655884 2.738032 4.808831 3.964107 5.018276 2.188631 3.277563 4.569991 3.954900 5.078578 3.444841 1.096041 4.819726 4.725570 3.917042 2.167438 3.435517 2.120737 3.621543 5.850614 4.537570 5.328673 5.671478 3.042074 5.221238 4.226682 5.991228 4.356465 0.000000 7.492747 6.229715 7.880965 5.500918 6.220226 3.948047 6.410989 6.186004 6.617666 6.699731 6.899211 3.442788 3.446414 2.182852 2.181029 8.133065 6.446599 1.095454 7.222774 8.850556 7.324388 8.494223 5.987611 7.277464 6.566434 6.063566 7.268584 6.049875 4.338128 4.342254 2.516403 2.514541 8.690768 5.597909 0.000000 7.272608 7.416006 4.752726 7.244452 5.876169 7.668946 4.705462 8.406636 5.188565 6.627166 3.449726 7.952103 8.168459 8.680685 8.880307 2.169683 3.916567 9.124495 4.762891 1.095115 3.439084 2.180476 5.938553 5.984809 8.392144 8.550444 8.399274 9.362303 7.857413 8.230306 9.108215 9.438619 2.488192 5.012155 9.845962 0.000000 8.263407 7.255831 6.705721 6.296103 5.100175 6.109535 4.692955 7.203198 5.846534 7.150208 3.453468 5.584808 6.890970 5.935932 7.179569 3.919765 2.172290 6.743828 6.181832 3.438941 1.095370 2.180220 4.389120 5.646852 8.243385 6.830247 7.608591 8.114560 5.257480 7.521812 5.894068 7.981960 5.014020 2.488290 7.274882 4.347505 0.000000 8.697014 8.270976 6.391919 7.663247 6.280819 7.763274 5.431088 8.713398 6.322248 7.793679 3.945981 7.590893 8.404994 8.078614 8.849100 3.442134 3.441245 8.699743 6.209494 2.181585 2.181817 1.095461 5.898861 6.589838 9.293133 8.552851 8.901769 9.689815 7.352008 8.779568 8.211802 9.515812 4.340032 4.338804 9.268780 2.515162 2.514797 0.000000 0.3723103 0.2326979 0.1854296 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12194 LenP2D= 39423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.02D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 245 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -916.737872614599 -916.669400986474 0.068471628125 -916.911842740858 -0.242441754383 -917.014447706068 -0.102604965210 -917.092820755851 -0.078373049783 -917.101359163406 -0.008538407555 -917.102428193182 -0.001069029776 -917.102720750494 -0.000292557313 -917.102760672416 -0.000039921922 -917.102765304092 -0.000004631676 -917.102870094225 -0.000104790134 -917.102870430933 -0.000000336708 -917.102870436833 -0.000000005900 -917.102870675231 -0.000000238398 -917.102870720378 -0.000000045147 -917.102870721251 -0.000000000873 -917.102870721411 -0.000000000160 -917.102870721415 -0.000000000004 -917.102870721404 0.000000000011 -917.102870721 19 9.133821029868e+02 -5.511745336013e+03 1.991648566747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.72944350e-01 2.55014973e+00 1.79672753e+00 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 8 7 7 6 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 0.002867314 -0.070030026 -0.027245963 -0.014057072 0.016696759 0.001735778 -0.047916012 -0.030775687 -0.065961433 0.000509106 -0.007747136 0.002562041 0.006247489 0.002114118 0.011147748 -0.002709134 -0.004928108 0.006300231 -0.006274328 0.016668339 0.005822990 0.003255500 0.000238913 0.005275531 0.007199069 -0.012762904 -0.005137080 0.012241129 0.054222586 0.029775817 0.005797522 -0.009089363 0.001008520 -0.001428611 0.002901709 0.003812863 0.000273942 -0.008998691 -0.004830784 0.000249541 0.010065122 0.002736558 0.003205973 -0.003341784 -0.008923108 -0.003694705 -0.007138675 0.000046551 0.006248628 0.005992804 0.001510122 0.003896204 0.007239570 -0.007503265 0.041714547 0.027304680 0.059271151 -0.009586317 -0.004691776 0.001517559 0.001812466 0.009566311 -0.003488892 -0.009215785 0.006273822 -0.002077754 0.000210707 -0.003778260 -0.003737020 0.001792306 -0.001055997 -0.001913230 -0.000353779 -0.004089794 -0.001544753 -0.001147521 0.004754009 0.000970326 -0.004158354 -0.004088648 0.001497858 0.004535151 -0.000582273 -0.002575282 -0.001474175 0.002022828 0.004551769 -0.000640402 -0.002628469 0.001760519 0.000228273 0.004644676 0.001216215 0.001063635 -0.001135953 -0.003527948 0.000182480 -0.003053730 0.001198289 0.003659809 0.001243689 -0.000314190 0.001655097 0.003140671 -0.003173170 -0.003416174 -0.001347417 0.000558973 0.000567471 0.003809214 -0.001569873 -0.003340988 0.002364871 -0.000753661 0.070030026 0.015110878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -917.117880404124 -917.117937044380 -0.000056640256 -917.117935313150 0.000001731230 -917.117937555937 -0.000002242788 -917.117937615914 -0.000000059977 -917.117937693713 -0.000000077799 -917.117937697278 -0.000000003564 -917.117937697654 -0.000000000376 -917.117937697746 -0.000000000092 -917.117937697678 0.000000000068 -917.117937698 10 9.123696309681e+02 -5.468568444210e+03 1.970654034420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 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 V V V V V V V V V -18.740111 -14.034901 -14.008935 -10.014484 -9.984376 -9.962558 -9.955781 -9.944179 -9.939710 -9.933922 -9.930591 -9.926873 -9.924684 -9.923924 -9.923216 -9.921588 -9.921257 -9.920464 -9.917775 -9.917408 -9.915768 -9.914543 -0.955644 -0.870271 -0.830768 -0.803541 -0.789932 -0.768452 -0.739788 -0.698358 -0.692741 -0.687533 -0.682367 -0.664144 -0.605105 -0.591414 -0.563004 -0.560250 -0.558063 -0.541424 -0.534531 -0.495298 -0.482441 -0.469101 -0.445373 -0.443471 -0.430655 -0.420701 -0.411659 -0.406233 -0.402039 -0.396586 -0.390320 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15.955625 15.954515 15.955653 15.955741 15.955944 15.954462 15.955404 2.417902 1.953354 2.166901 1.564858 1.532988 1.598418 1.615608 1.637275 1.609496 1.604894 1.615611 1.476072 1.542754 1.587859 1.455012 1.520691 1.489938 1.525699 1.503116 1.071880 1.096397 1.326479 1.295861 1.473018 1.353522 1.307556 1.256984 1.365802 1.322486 1.210254 1.246397 1.192297 1.427334 1.221803 1.443554 1.230602 1.577858 1.564448 1.134540 1.153132 1.358670 1.366071 1.415834 1.413951 1.466445 1.969972 1.541718 1.293894 1.154161 1.139505 1.216803 1.962879 1.489478 2.354441 1.611690 1.390990 1.392810 1.419178 1.570409 2.031747 1.898580 1.237219 1.376438 1.593313 1.430674 1.543591 1.283210 1.638486 1.261686 1.553061 1.283711 1.498665 1.299469 1.214846 1.277484 1.197246 1.195168 1.452339 1.342983 1.516545 1.502710 1.325651 1.365889 1.433383 1.237373 1.175686 1.363072 1.050561 1.540550 1.166448 1.548524 1.735320 1.304303 1.494786 1.493431 1.393926 1.263538 1.623094 1.424531 1.460256 1.495853 1.479274 1.933981 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57.406049 57.406273 57.400599 57.394583 57.407382 57.405910 57.392424 57.401282 57.396724 57.400323 57.394711 57.399623 57.380303 57.383401 80.064082 80.067662 105.842530 9.123696309681D+02 PT4552.300S Thu Mar 1 18:09:16 2018 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 38 O N N C 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 -0.200761 -0.422336 0.008564 0.209545 -0.636347 0.469238 0.288144 -0.796849 0.027072 0.034942 0.318215 -0.397622 -0.400564 -0.268016 -0.233320 -0.405977 -0.406957 -0.242036 -0.233549 -0.218788 -0.229854 -0.237710 0.253778 0.260102 0.322846 0.226430 0.240941 0.240589 0.231265 0.265403 0.232489 0.236512 0.258137 0.259323 0.237289 0.237507 0.235185 0.237167 0.00000 -9.96256 -9.95578 -9.94418 -9.93971 -9.93392 -9.93059 -9.92687 -9.92468 -9.92392 -9.92322 -9.92159 -9.92126 -9.92046 -9.91777 -9.91741 -9.91577 -9.91454 -0.95564 -0.87027 -0.83077 -0.80354 -0.78993 -0.76845 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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0.81412 0.75436 0.53662 0.78190 0.93864 0.88421 0.19057 0.15742 0.01882 1.17442 0.81411 0.75616 0.52958 0.78189 0.91650 0.90370 0.21658 -0.02771 0.16325 1.17440 0.81395 0.75498 0.56758 0.90557 0.95332 0.74724 0.03135 0.20933 0.22235 1.17439 0.81395 0.75238 0.56834 0.93458 0.91324 0.76120 0.15580 0.07763 0.24097 1.17442 0.81416 0.75562 0.54031 0.78618 0.92201 0.89458 0.21508 0.03542 0.10172 1.17457 0.81356 0.78203 0.33750 0.83074 0.81486 0.88538 0.20118 0.21544 0.17415 1.17441 0.81413 0.75607 0.52822 0.93373 0.91846 0.75380 0.12990 -0.01885 0.23753 1.17441 0.81412 0.75453 0.53057 0.90636 0.94204 0.75851 -0.02926 0.15613 0.23360 1.17443 0.81414 0.75764 0.54034 0.92729 0.92211 0.74701 0.09843 0.01744 0.23376 0.51427 0.24909 0.50538 0.23528 0.48986 0.18437 0.51107 0.26245 0.50906 0.25818 0.50913 0.25653 0.51778 0.25881 0.51512 0.22324 0.51611 0.25609 0.51527 0.25121 0.51371 0.22477 0.51679 0.24475 0.51536 0.25110 0.51489 0.24777 0.51552 0.25343 0.51514 0.24900 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 38 O N N C 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 -0.237128 -0.393676 -0.019211 0.182673 -0.622786 0.473299 0.308521 -0.757611 0.039456 0.024838 0.329381 -0.408793 -0.396407 -0.251080 -0.228474 -0.380072 -0.392476 -0.239503 -0.229403 -0.227415 -0.240998 -0.232589 0.236638 0.259341 0.325768 0.226477 0.232758 0.234341 0.223414 0.261645 0.227803 0.233513 0.261521 0.238459 0.233534 0.237337 0.231047 0.235861 0.00000 5.65853844e-01 2.73144324e+00 1.86602024e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4383 6.9426 4.7429 8.5302 -113.7388 -141.3578 -127.9807 -5.0356 -3.5846 -10.7355 13.9536 -13.6653 -0.2883 -5.0356 -3.5846 -10.7355 -73.8066 140.6238 -8.8494 -2.0173 14.4026 -17.0870 46.5881 15.3401 18.7680 6.5206 -4524.2260 -2819.8010 -1246.4511 -182.9613 -54.1880 -18.6258 -96.8289 -126.8505 -58.1070 -1156.7468 -1025.3361 -680.5475 -99.6454 -64.6161 -27.0838 0 -917.1179377 5.845E-9 6.368E-5 10.3741733,-10.1598269,-0.2143464,-3.7438405,-2.6650423,-7.9816121 C01 [X(C19H16N2O1)] 0.5658538 2.7314432 1.8660202 @ 0.000002730 0.000029379 -0.000071283 -0.000160972 0.000066706 -0.000112376 -0.000121707 -0.000078761 -0.000208420 -0.000012023 -0.000022008 -0.000055740 -0.000014333 -0.000010790 0.000159974 0.000049373 -0.000004893 -0.000037477 0.000138165 0.000088148 -0.000109591 0.000104871 -0.000021514 0.000066866 -0.000005218 -0.000030416 -0.000095756 0.000071926 -0.000065972 0.000241462 -0.000200036 -0.000015892 0.000119093 -0.000002871 -0.000003135 -0.000033898 0.000022051 0.000028377 -0.000027979 0.000014652 -0.000023692 -0.000028422 -0.000004449 0.000015422 0.000038090 0.000048338 -0.000017032 -0.000062835 0.000017751 0.000045770 -0.000009226 -0.000007852 -0.000009261 0.000030742 0.000044334 0.000111918 0.000268509 0.000022491 0.000036726 -0.000031948 -0.000038197 -0.000015222 0.000005844 0.000059682 -0.000018793 0.000020844 -0.000009784 -0.000043434 -0.000011106 0.000036329 -0.000001528 -0.000033553 -0.000004271 -0.000021270 0.000020006 -0.000006203 -0.000023477 -0.000007622 -0.000007853 0.000010123 0.000003983 -0.000047545 0.000013191 0.000000774 0.000002218 -0.000000864 -0.000006416 -0.000012397 -0.000001051 0.000017104 0.000006592 -0.000007591 -0.000003221 -0.000007767 -0.000001290 0.000008064 0.000036744 -0.000002966 -0.000025965 -0.000032187 -0.000015187 -0.000042253 -0.000001953 -0.000004902 0.000011298 0.000004194 0.000011996 0.000025164 0.000002962 -0.000000244 -0.000018802 0.000012214 0.000003430 -0.000003925 272.2160999999998 AuxInfo=1/0/N:8,22,18,20,21,14,15,16,17,12,13,5,19,11,6,7,9,10,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:38O1NN1CCC3C3CC3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s4;s7;s1s2s9;s7;s6;s6;s12;s13;s11;s11;s14s15;s3s9;s16;s17;s20s21;s5;s5;s2;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000268176 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:8,22,18,20,21,14,15,16,17,12,13,5,19,11,6,7,9,10,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:38O1NN1CCC3C3CC3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s4;s7;s1s2s9;s7;s6;s6;s12;s13;s11;s11;s14s15;s3s9;s16;s17;s20s21;s5;s5;s2;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14512.inp" -scrdir="/scratch/" chk=000268176-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 000268176 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 16 14 14 12 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 15.9949146 14.0030740 14.0030740 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 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 2 2 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 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 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| 0.000274 0.000070 0.034321 0.007352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.881293e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1668.4268675653 252 592 252 76 76 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 38 38 38 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 0 272.2160999999998 AuxInfo=1/0/N:8,22,18,20,21,14,15,16,17,12,13,5,19,11,6,7,9,10,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:38O1NN1CCC3C3CC3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s4;s7;s1s2s9;s7;s6;s6;s12;s13;s11;s11;s14s15;s3s9;s16;s17;s20s21;s5;s5;s2;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323672 0.000000 3.551936 4.824226 0.000000 3.698426 1.481555 5.463467 0.000000 4.125943 2.434035 5.019667 1.554573 0.000000 4.400121 2.517482 5.709999 1.553146 2.557004 0.000000 3.666057 2.847125 3.599831 2.575134 1.522336 3.191181 0.000000 4.741963 2.445333 6.926323 1.549552 2.541676 2.539918 3.907121 0.000000 2.435303 2.449668 2.632433 2.895460 2.488642 3.484131 1.383815 4.320595 0.000000 1.268413 1.387173 3.528157 2.544145 2.880240 3.326744 2.523041 3.755437 1.507422 0.000000 4.953257 4.329247 3.826794 3.880283 2.577201 4.251736 1.485189 5.104674 2.536607 3.917741 0.000000 5.780032 3.835820 6.688741 2.571908 3.127634 1.420815 3.896375 3.102009 4.542378 4.649545 4.584487 0.000000 4.141923 2.864039 5.444834 2.596382 3.661848 1.415434 3.854287 3.641614 3.687115 3.355853 4.928855 2.436347 0.000000 6.712818 4.981263 7.334490 3.879819 4.444823 2.464635 4.972011 4.412826 5.517625 5.675002 5.482239 1.411291 2.820786 0.000000 5.366250 4.277715 6.219900 3.896292 4.836703 2.459853 4.939578 4.808387 4.837600 4.673589 5.774081 2.814678 1.414409 2.439505 0.000000 5.365176 5.267108 3.506806 5.089996 3.778836 5.573460 2.537790 6.304867 3.119594 4.566855 1.423829 5.995524 6.114683 6.853867 6.959178 0.000000 6.122993 5.138143 5.001921 4.317370 3.068865 4.358285 2.522004 5.391858 3.720990 4.993009 1.425012 4.233580 5.163007 4.946379 5.762872 2.447272 0.000000 6.543703 5.164985 7.128526 4.405483 5.162077 2.852596 5.422593 5.129240 5.647560 5.690762 6.024297 2.448888 2.452613 1.414600 1.411830 7.300728 5.672778 0.000000 2.815006 3.708880 1.195806 4.290030 3.849826 4.651305 2.488572 5.741976 1.436836 2.479264 3.020856 5.665510 4.551767 6.443235 5.488760 3.052521 4.259045 6.370676 0.000000 6.747976 6.629827 4.492242 6.321913 4.945021 6.678774 3.829024 7.483597 4.494246 5.962872 2.462122 6.890910 7.241319 7.617469 7.936851 1.409520 2.821488 8.115708 4.282030 0.000000 7.362312 6.528871 5.727690 5.721234 4.431896 5.703822 3.819892 6.738349 4.928530 6.293916 2.464643 5.428787 6.453843 5.957658 6.905692 2.824478 1.409789 6.683788 5.205361 2.444467 0.000000 7.637642 7.176193 5.519659 6.593660 5.216781 6.740222 4.335631 7.677914 5.247948 6.709680 2.850521 6.658262 7.392879 7.236221 7.918476 2.449732 2.448208 7.850224 5.222155 1.414320 1.414406 0.000000 5.184995 3.398481 5.741932 2.190369 1.101543 2.736691 2.169050 2.859336 3.377240 3.923837 2.669823 2.762177 4.007960 4.030255 4.968962 3.990764 2.615404 4.985747 4.627400 4.925182 3.903091 4.897676 0.000000 4.304239 2.742599 5.440021 2.179102 1.110747 3.500235 2.139750 2.655327 2.960501 3.187308 3.060246 4.073795 4.600825 5.443122 5.849572 3.995523 3.691938 6.208245 4.286358 5.155075 4.931909 5.553617 1.769818 0.000000 2.504987 1.023870 5.549486 2.170109 3.346825 3.058137 3.867681 2.593233 3.369961 2.047933 5.350827 4.371695 3.210814 5.447531 4.568091 6.257693 6.143421 5.533991 4.507914 7.632204 7.539878 8.198299 4.254762 3.516954 0.000000 5.728319 3.417420 7.574639 2.200355 2.808583 2.797906 4.284479 1.102880 4.968498 4.652552 5.250790 2.816111 4.079529 4.092219 5.046907 6.529846 5.255555 5.060193 6.388815 7.573095 6.514015 7.574016 2.685285 2.974947 3.668708 0.000000 4.748906 2.672163 7.088033 2.194567 2.777425 3.506732 4.117383 1.104682 4.492570 3.868669 5.308327 4.128273 4.554122 5.478145 5.807159 6.355039 5.754137 6.201230 5.906029 7.553725 7.063259 7.869905 3.235327 2.428662 2.737163 1.791601 0.000000 4.924130 2.731503 7.450214 2.197826 3.510835 2.777873 4.744355 1.105445 4.939763 4.117714 6.020009 3.404280 3.570361 4.515967 4.642732 7.226089 6.313073 5.045309 6.302393 8.441203 7.678675 8.646282 3.858226 3.695759 2.494815 1.779321 1.797512 0.000000 6.304757 4.215647 7.188725 2.771167 2.985355 2.189552 4.008124 2.956228 4.905299 5.102477 4.549265 1.097704 3.437576 2.165406 3.912189 5.968428 4.048416 3.434958 6.116679 6.781255 5.176915 6.454608 2.319066 3.767708 4.783285 2.331131 3.867702 3.472797 0.000000 3.265702 2.473273 4.956864 2.807163 3.915010 2.178564 3.922266 3.904805 3.375827 2.734977 5.139328 3.433248 1.094373 3.915080 2.171434 6.166835 5.643913 3.437945 4.118753 7.390972 6.956064 7.739172 4.514026 4.722143 2.675346 4.583088 4.644264 3.763689 4.351110 0.000000 7.756715 5.959447 8.213848 4.746369 5.143863 3.453419 5.727651 5.110009 6.422840 6.678385 6.045467 2.174854 3.916638 1.095880 3.435075 7.412966 5.279607 2.180716 7.339803 8.028159 6.112417 7.465308 4.533065 6.093616 6.437845 4.583524 6.149811 5.253245 2.484668 5.010951 0.000000 5.582947 4.888996 6.362722 4.769417 5.736633 3.446600 5.673309 5.711167 5.353954 5.110339 6.506420 3.910228 2.174395 3.435249 1.095592 7.580154 6.586682 2.177992 5.790184 8.555590 7.681209 8.605025 5.963702 6.728893 5.075425 6.046394 6.666305 5.448598 5.007774 2.490492 4.345028 0.000000 4.832252 5.135422 2.957049 5.257982 4.066567 5.909406 2.761218 6.475193 2.909170 4.240845 2.184894 6.547900 6.341399 7.475581 7.296116 1.094338 3.442803 7.819959 2.610083 2.168761 3.918694 3.436990 4.529799 4.126341 6.059560 6.861002 6.406288 7.348711 6.589636 6.204765 8.137652 7.836715 0.000000 6.224450 4.899775 5.577568 3.844093 2.830327 3.655884 2.738032 4.808830 3.964107 5.018276 2.188631 3.277563 4.569991 3.954901 5.078579 3.444840 1.096041 4.819727 4.725569 3.917041 2.167437 3.435516 2.120737 3.621543 5.850614 4.537570 5.328673 5.671478 3.042074 5.221238 4.226682 5.991228 4.356465 0.000000 7.492747 6.229715 7.880965 5.500918 6.220225 3.948047 6.410990 6.186004 6.617666 6.699731 6.899210 3.442788 3.446413 2.182852 2.181029 8.133065 6.446600 1.095453 7.222774 8.850556 7.324388 8.494223 5.987611 7.277464 6.566433 6.063567 7.268584 6.049875 4.338128 4.342253 2.516403 2.514541 8.690768 5.597910 0.000000 7.272608 7.416005 4.752726 7.244451 5.876168 7.668945 4.705461 8.406635 5.188564 6.627166 3.449726 7.952102 8.168459 8.680685 8.880306 2.169683 3.916567 9.124495 4.762890 1.095116 3.439084 2.180477 5.938553 5.984809 8.392143 8.550444 8.399274 9.362302 7.857412 8.230306 9.108214 9.438619 2.488192 5.012154 9.845962 0.000000 8.263407 7.255831 6.705721 6.296103 5.100175 6.109535 4.692955 7.203198 5.846534 7.150208 3.453468 5.584808 6.890970 5.935932 7.179568 3.919764 2.172289 6.743828 6.181831 3.438941 1.095370 2.180220 4.389120 5.646852 8.243386 6.830247 7.608592 8.114560 5.257480 7.521812 5.894068 7.981960 5.014021 2.488290 7.274882 4.347505 0.000000 8.697014 8.270975 6.391919 7.663247 6.280819 7.763274 5.431088 8.713397 6.322248 7.793678 3.945981 7.590892 8.404993 8.078614 8.849100 3.442133 3.441244 8.699743 6.209493 2.181584 2.181817 1.095461 5.898861 6.589838 9.293133 8.552851 8.901768 9.689814 7.352007 8.779568 8.211801 9.515812 4.340033 4.338804 9.268779 2.515163 2.514797 0.000000 C19H16N2O 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 0 272.2160999999998 AuxInfo=1/0/N:8,22,18,20,21,14,15,16,17,12,13,5,19,11,6,7,9,10,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:38O1NN1CCC3C3CC3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s4;s7;s1s2s9;s7;s6;s6;s12;s13;s11;s11;s14s15;s3s9;s16;s17;s20s21;s5;s5;s2;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3723103 0.2326979 0.1854297 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= 13530 NPrTT= 69888 LenC2= 12194 LenP2D= 39423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.02D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 244 244 245 245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -916.766256586976 -916.388900534542 0.377356052434 -916.827690407353 -0.438789872811 -917.070910394985 -0.243219987633 -917.089884451375 -0.018974056390 -917.116379895513 -0.026495444138 -917.117334426411 -0.000954530898 -917.117842834025 -0.000508407613 -917.117879947631 -0.000037113606 -917.117892043841 -0.000012096210 -917.117942381672 -0.000050337831 -917.117942480645 -0.000000098973 -917.117942634870 -0.000000154225 -917.117942816314 -0.000000181443 -917.117942906866 -0.000000090552 -917.117942910461 -0.000000003595 -917.117942910642 -0.000000000181 -917.117942910674 -0.000000000031 -917.117942910709 -0.000000000035 -917.117942911 19 9.123696363925e+02 -5.468568505889e+03 1.970654059021e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227670. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 6.30D+02 9.56D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.69D+02 3.10D+00. 114 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 7.78D-01 9.80D-02. 114 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 5.72D-04 3.25D-03. 89 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.47D-07 3.12D-05. 12 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.06D-11 3.13D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.85D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 560 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.385 -13.104 242.518 -1.738 -16.771 170.646 381.905 -29.722 542.604 -5.255 -87.133 347.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4159.700S Thu Mar 1 18:26:43 2018 -18.74011 -14.03490 -14.00893 -10.01448 -9.98437 -9.96256 -9.95578 -9.94418 -9.93971 -9.93392 -9.93059 -9.92687 -9.92468 -9.92393 -9.92322 -9.92159 -9.92126 -9.92047 -9.91778 -9.91741 -9.91577 -9.91454 -0.95564 -0.87027 -0.83077 -0.80354 -0.78993 -0.76845 -0.73979 -0.69836 -0.69274 -0.68753 -0.68237 -0.66414 -0.60510 -0.59141 -0.56300 -0.56025 -0.55806 -0.54143 -0.53453 -0.49530 -0.48244 -0.46910 -0.44537 -0.44347 -0.43066 -0.42070 -0.41166 -0.40623 -0.40204 -0.39659 -0.39032 -0.38858 -0.37898 -0.37367 -0.36802 -0.35793 -0.35267 -0.34516 -0.33959 -0.33056 -0.32295 -0.31975 -0.31708 -0.31276 -0.30732 -0.29531 -0.28673 -0.26331 -0.24317 -0.23967 -0.23512 -0.22823 -0.22374 -0.21109 -0.11020 -0.05492 -0.05417 -0.04975 -0.04127 -0.01955 -0.00731 0.04491 0.06402 0.07138 0.07633 0.07935 0.08602 0.09175 0.09290 0.10343 0.11433 0.11741 0.12154 0.12340 0.12465 0.12608 0.13223 0.13838 0.14105 0.15296 0.15726 0.16330 0.17127 0.17920 0.18516 0.18996 0.19501 0.20038 0.21004 0.21632 0.22505 0.22725 0.23671 0.24097 0.24616 0.25278 0.25786 0.26083 0.26778 0.27011 0.28162 0.28869 0.29282 0.29989 0.30460 0.31117 0.31632 0.32530 0.33072 0.33845 0.34128 0.34196 0.35059 0.35341 0.35848 0.36436 0.37212 0.37713 0.37908 0.38153 0.38779 0.39203 0.39822 0.40155 0.40733 0.41166 0.41819 0.42320 0.42684 0.43947 0.44219 0.44972 0.45297 0.45359 0.46303 0.46926 0.48233 0.48382 0.50061 0.50617 0.51539 0.52467 0.52966 0.54989 0.55413 0.56767 0.58546 0.58912 0.59549 0.60763 0.61385 0.61594 0.62857 0.63840 0.65266 0.65610 0.66377 0.67879 0.69532 0.70619 0.71785 0.73735 0.75926 0.78467 0.79670 0.81891 0.83898 0.84495 0.86512 0.87254 0.88881 0.89231 0.90169 0.90600 0.91924 0.92583 0.94196 0.94406 0.97171 0.98647 1.00915 1.01978 1.03804 1.04507 1.05862 1.06767 1.09359 1.10161 1.11334 1.12959 1.13243 1.14923 1.16506 1.17749 1.20588 1.22881 1.24687 1.26324 1.28788 1.30603 1.33069 1.37326 1.39233 1.41393 1.49082 1.50977 1.53731 1.72299 22.27520 22.33240 22.45044 22.52392 22.53599 22.53881 22.54723 22.58602 22.60058 22.62095 22.63485 22.65749 22.66542 22.67122 22.67696 22.68591 22.75207 22.76563 22.77144 31.49950 31.51393 41.56877 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 38 O N N C 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 -0.237134 -0.393654 -0.019219 0.182870 -0.622844 0.473123 0.308530 -0.757662 0.039499 0.024820 0.329269 -0.408822 -0.396309 -0.251094 -0.228484 -0.380085 -0.392406 -0.239496 -0.229345 -0.227396 -0.241019 -0.232593 0.236629 0.259340 0.325762 0.226473 0.232757 0.234337 0.223442 0.261650 0.227802 0.233524 0.261518 0.238438 0.233533 0.237329 0.231054 0.235864 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 21 22 O N N C C C C C C C C C C C C C C C C C C C -0.237134 -0.067892 -0.019219 0.182870 -0.126875 0.473123 0.308530 -0.064095 0.039499 0.024820 0.329269 -0.185381 -0.134660 -0.023293 0.005041 -0.118567 -0.153968 -0.005963 -0.229345 0.009933 -0.009965 0.003271 0.00000 -6.75638471e-01 -2.69123046e+00 1.88789485e+00 2.30384968e+02 -1.31043474e+01 2.42517903e+02 -1.73831242e+00 -1.67713431e+01 1.70645632e+02 -6.9587 -2.9722 -0.0005 -0.0003 0.0004 0.6971 27.6970 34.3780 45.8737 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6416 34.3529 45.8344 58.7624 77.0924 86.2745 122.3902 148.1463 184.1254 217.8885 228.6108 239.4170 254.2417 278.3896 297.6675 304.4261 336.1941 371.1814 400.3968 403.1232 405.7357 423.5249 465.9584 501.1500 529.8564 549.8617 569.8490 587.2530 613.9835 616.5593 620.2663 627.9569 650.9937 681.6782 700.2123 709.3802 726.8836 757.9495 771.1274 774.2067 830.4714 851.0670 855.7149 912.7951 926.0221 935.0044 955.8903 967.5971 979.2167 980.9753 988.5663 989.3975 1000.8466 1001.4083 1024.6412 1028.4331 1065.1509 1074.9928 1084.4451 1096.3375 1104.3037 1147.2481 1165.7838 1175.1752 1177.3621 1194.0852 1199.6383 1210.2940 1264.3790 1279.0761 1315.2532 1318.1402 1327.5673 1360.1331 1377.5958 1379.3664 1385.1752 1403.3382 1433.4538 1434.0428 1444.0589 1469.2893 1472.6845 1481.8485 1483.5453 1572.5418 1585.8399 1591.8364 1606.0350 1610.4540 1613.1663 2178.0315 2968.7677 2986.0317 3076.1215 3082.2633 3096.2864 3109.5219 3127.0862 3130.8397 3136.3996 3141.7742 3148.2785 3155.4699 3159.7126 3168.5052 3172.1674 3523.0864 5.2758 4.9836 4.5032 4.6791 10.1107 5.1464 4.6681 8.2025 4.1807 1.6568 1.9980 3.5227 5.0612 4.0696 2.8714 4.4254 4.0525 5.8645 4.2989 2.9726 3.1026 4.7092 4.9156 3.7910 3.7860 3.2472 2.7808 3.5482 5.3684 6.0949 2.4981 4.8041 4.5794 5.3576 1.7286 1.7428 3.9664 5.4768 2.0011 2.0668 4.4613 1.2626 1.2472 1.8573 1.3919 1.6286 1.9094 2.1154 1.4271 1.4185 5.4102 5.2210 1.3436 1.3241 2.6172 2.3097 2.9710 2.1973 1.9234 2.0534 2.1642 3.5321 1.7642 1.0548 1.0638 1.1188 1.1241 4.0633 2.2350 2.0953 1.5359 1.3807 2.2060 3.4186 7.0189 7.7845 1.3787 1.4356 2.1735 2.2907 1.1164 1.0708 1.1810 2.2328 1.7814 6.5165 6.5982 6.1662 6.0855 6.1018 6.7206 12.6336 1.0691 1.0361 1.0898 1.1003 1.0990 1.0874 1.0859 1.0865 1.0880 1.0919 1.0924 1.0945 1.0961 1.1005 1.1009 1.0766 0.0024 0.0035 0.0056 0.0095 0.0354 0.0226 0.0412 0.1061 0.0835 0.0463 0.0615 0.1190 0.1928 0.1858 0.1499 0.2416 0.2699 0.4761 0.4061 0.2846 0.3009 0.4977 0.6288 0.5610 0.6262 0.5785 0.5320 0.7210 1.1924 1.3651 0.5663 1.1161 1.1434 1.4668 0.4993 0.5167 1.2348 1.8538 0.7011 0.7299 1.8128 0.5388 0.5381 0.9118 0.7032 0.8389 1.0279 1.1669 0.8062 0.8043 3.1151 3.0113 0.7929 0.7824 1.6189 1.4393 1.9860 1.4961 1.3327 1.4541 1.5550 2.7390 1.4127 0.8583 0.8688 0.9398 0.9532 3.5068 2.1051 2.0197 1.5654 1.4134 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