Gaussian 09 GINC-KIMIK2024 CBGUSER 000290062 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,9,8,6,7,4,11,3,10,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:34OOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;s4s5;s3;s4s8;s2s5;s10;s11;s11;s12;s13;s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s2;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1084.inp" -scrdir="/scratch/" chk=000290062.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 000290062 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 16 16 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 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 5 28 10 29 5 6 8 17 6 7 9 18 7 10 19 20 21 22 9 23 24 25 26 11 27 12 13 14 30 15 31 16 32 16 33 34 1.4309 0.9953 1.4522 0.9783 1.5631 1.5554 1.5523 1.0961 1.5566 1.5536 1.556 1.0952 1.563 1.5549 1.0948 1.0992 1.1028 1.095 1.5533 1.0979 1.1016 1.1001 1.098 1.5103 1.1119 1.4032 1.4018 1.3974 1.088 1.3975 1.0938 1.3988 1.0884 1.3983 1.0888 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 5 10 5 5 5 6 6 8 6 6 6 7 7 9 1 1 1 3 3 7 3 3 3 4 4 19 4 4 4 5 5 21 3 3 3 9 9 23 4 4 4 8 8 25 2 2 2 5 5 11 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 29 6 8 17 8 17 17 7 9 18 9 18 18 3 7 10 7 10 10 4 19 20 19 20 20 5 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 5 11 27 11 27 27 12 13 13 14 30 30 15 31 31 16 32 32 16 33 33 15 34 34 110.1975 109.9384 100.6357 108.7043 113.1359 101.5088 116.2357 115.0884 101.5657 101.7908 115.8947 108.2379 113.835 114.1245 105.8804 108.9933 108.5052 103.687 116.4527 112.9021 94.028 113.8452 112.9756 114.0813 113.7927 107.8365 102.7768 110.8746 112.3768 109.8061 113.7687 107.252 103.4852 112.9595 110.3181 112.6588 111.3357 106.195 103.4159 110.9766 112.1967 111.3885 112.202 106.7597 105.5319 104.858 108.8915 114.7203 110.9156 111.4248 119.3445 120.8532 119.7977 119.9487 120.4325 119.6176 120.0225 119.5624 120.4143 120.1791 119.8624 119.9581 120.1524 119.7874 120.0602 119.8986 120.0278 120.0735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 28 28 28 29 29 29 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 6 6 6 17 17 17 7 7 7 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 7 7 7 18 18 18 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 7 7 7 3 3 3 23 23 23 24 24 24 2 2 5 5 27 27 10 10 13 13 10 10 12 12 11 11 30 30 11 11 31 31 12 12 32 32 13 13 33 33 1 1 1 2 2 2 3 3 3 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 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 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 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 16 16 16 16 3 7 10 5 11 27 1 7 10 1 7 10 1 7 10 4 19 20 4 19 20 4 19 20 9 23 24 9 23 24 9 23 24 3 19 20 3 19 20 3 19 20 5 21 22 5 21 22 5 21 22 8 25 26 8 25 26 8 25 26 4 21 22 4 21 22 4 21 22 2 11 27 2 11 27 2 11 27 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 30 14 30 15 31 15 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 34 -158.1343 90.8826 -32.4299 83.9504 -154.5303 -35.1753 -78.8702 35.8094 160.4579 174.9947 -70.3257 54.3228 45.836 160.5156 -74.8359 -56.1784 -174.7555 61.7995 55.6125 -62.9646 173.5904 -178.7427 62.6803 -60.7648 69.4405 -52.6894 -171.3657 -36.0922 -158.2221 83.1016 -162.4951 75.3751 -43.3013 56.7281 175.1118 -60.5751 -54.9291 63.4546 -172.2323 -179.3638 -60.9801 63.333 -35.6229 81.6563 -158.3265 71.0579 -171.6628 -51.6457 -160.9148 -43.6356 76.3816 34.2721 -85.2647 155.3961 -72.2527 168.2105 48.8713 159.8851 40.3484 -78.9909 112.2679 -5.7672 -125.9688 -0.169 -118.2042 121.5942 -127.0816 114.8832 -5.3184 39.2883 -75.6059 157.0614 158.5515 43.6573 -83.6755 -81.6402 163.4656 36.1329 1.0814 120.3348 -120.039 123.4119 -117.3347 2.2914 -117.4093 1.8441 121.4702 112.8468 -66.3729 -131.8681 48.9122 -4.7952 175.9852 -179.5901 0.0265 -0.362 179.2545 179.3828 -0.9401 0.1666 179.8438 0.3066 -179.9338 -179.3131 0.4464 0.0852 -179.8654 -179.5891 0.4603 -0.0545 179.8291 -179.8139 0.0697 -0.1419 179.9745 179.8086 -0.075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8295 LenP2D= 28045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.56D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00293 0.00787 0.00812 0.00895 0.01489 0.01548 0.01966 0.02070 0.02086 0.02104 0.02108 0.02112 0.02115 0.02118 0.02164 0.02472 0.02683 0.02710 0.03306 0.04057 0.04238 0.04471 0.04589 0.04904 0.05101 0.05209 0.05398 0.05470 0.05723 0.05975 0.06085 0.06160 0.06703 0.06742 0.06929 0.07056 0.07369 0.07560 0.08416 0.09027 0.09321 0.09945 0.10828 0.11541 0.13525 0.14860 0.15877 0.15989 0.16000 0.16000 0.16002 0.16248 0.17478 0.18564 0.20678 0.21987 0.22019 0.22673 0.22872 0.23637 0.24008 0.24785 0.25357 0.26012 0.26827 0.27324 0.27491 0.28659 0.31425 0.32466 0.33433 0.33513 0.33689 0.33784 0.33943 0.34059 0.34230 0.34242 0.34297 0.34439 0.34478 0.34955 0.35003 0.35013 0.35060 0.36055 0.40093 0.41633 0.41862 0.45377 0.45798 0.45836 0.47057 0.49187 0.51393 RFO step: Lambda=-3.96872154D-07. 1 2 3 0.00130871 0.00000269 0.00000000 0.00000232 0.00000021 0.00000021 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 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.79736 1.88773 2.84759 1.87606 2.93717 2.94205 2.95078 2.07755 2.94334 2.94616 2.94375 2.08352 2.99118 2.94109 2.08800 2.08325 2.08753 2.09439 2.97500 2.08623 2.08742 2.08851 2.08973 2.87176 2.09342 2.67986 2.68194 2.66837 2.07454 2.66889 2.06840 2.67162 2.07084 2.67275 2.07120 2.07109 1.82939 1.89143 1.76099 1.92250 1.95751 1.76811 2.03909 1.99424 1.76621 1.77533 2.03016 1.89074 1.98423 1.99248 1.86656 1.92157 1.88173 1.78685 2.04378 1.95928 1.64728 1.97013 1.96441 1.97447 1.98083 1.91558 1.80863 1.93435 1.94749 1.89983 1.97902 1.89358 1.80733 1.97490 1.90691 1.97442 1.93853 1.86243 1.79384 1.93389 1.95388 1.94004 1.96919 1.87394 1.86106 1.86343 1.88814 2.05136 1.90011 1.89379 2.06956 2.14030 2.07307 2.11177 2.08397 2.08742 2.09959 2.07823 2.10536 2.09205 2.09451 2.09663 2.10329 2.08785 2.09204 2.08660 2.09735 2.09923 -2.86621 1.48846 -0.65425 1.35843 -2.71809 -0.68290 -1.35377 0.66668 2.81737 3.07139 -1.19135 0.95934 0.82926 2.84971 -1.28278 -1.00979 -3.05851 1.04435 0.96843 -1.08028 3.02257 -3.13658 1.09788 -1.08245 1.24420 -0.89998 -2.97216 -0.60906 -2.75323 1.45777 -2.81711 1.32190 -0.75028 0.96853 3.01368 -1.07209 -0.97966 1.06549 -3.02028 3.12748 -1.11056 1.08686 -0.57736 1.45794 -2.71288 1.28109 -2.96680 -0.85443 -2.76738 -0.73209 1.38028 0.62172 -1.45209 2.73969 -1.23041 2.97898 0.88757 2.82277 0.74897 -1.34244 1.92683 -0.13259 -2.24193 -0.05338 -2.11280 2.06105 -2.25991 1.96386 -0.14548 0.83003 -1.25888 2.86340 2.93411 0.84519 -1.31571 -1.28939 2.90488 0.74397 -0.00706 2.06243 -2.11456 2.13743 -2.07626 0.02993 -2.05185 0.01764 2.12383 1.70713 -1.40979 -2.48839 0.67788 -0.32430 2.84196 -3.11635 0.01630 0.00153 3.13419 3.11414 -0.03033 -0.00274 3.13598 0.00111 3.14053 -3.13153 0.00789 0.00132 -3.13970 -3.13735 0.00481 -0.00255 3.13972 3.14122 0.00030 0.00135 -3.14091 -3.14082 0.00011 -0.00013 0.00010 -0.00021 0.00007 -0.00003 0.00001 -0.00005 0.00002 0.00001 -0.00004 0.00003 0.00000 0.00007 0.00010 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00007 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00003 -0.00003 -0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 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0.00042 0.00040 0.00022 0.00037 0.00035 0.00050 0.00065 0.00063 -0.00074 -0.00068 -0.00058 -0.00057 -0.00050 -0.00040 -0.00094 -0.00088 -0.00078 0.00031 0.00062 0.00061 0.00101 0.00132 0.00130 0.00089 0.00120 0.00118 -0.00015 -0.00013 -0.00013 -0.00011 -0.00030 -0.00027 -0.00017 -0.00017 -0.00019 -0.00019 0.00022 -0.00015 0.00024 -0.00012 0.00010 0.00011 0.00010 0.00011 -0.00021 -0.00013 0.00016 0.00024 -0.00007 -0.00007 -0.00007 -0.00007 0.00012 0.00012 0.00004 0.00004 -0.00083 0.00023 -0.00099 0.00021 0.00015 0.00001 -0.00034 0.00011 0.00003 -0.00030 0.00021 0.00001 0.00052 0.00057 0.00006 0.00006 0.00012 0.00002 -0.00007 -0.00001 0.00005 -0.00001 0.00006 0.00007 -0.00002 -0.00005 -0.00015 -0.00012 0.00004 0.00010 -0.00002 0.00004 -0.00001 -0.00006 0.00001 0.00001 0.00015 -0.00033 0.00014 0.00054 -0.00048 0.00000 -0.00008 -0.00002 -0.00001 0.00022 -0.00001 0.00019 -0.00022 -0.00009 0.00076 0.00009 0.00049 -0.00028 -0.00080 -0.00023 -0.00026 -0.00007 0.00032 -0.00002 -0.00011 0.00010 -0.00005 -0.00010 0.00044 -0.00062 -0.00008 0.00036 -0.00002 0.00069 -0.00075 0.00023 -0.00031 0.00010 -0.00011 0.00026 -0.00019 -0.00001 -0.00009 0.00014 0.00051 -0.00035 0.00030 -0.00002 -0.00038 -0.00002 -0.00023 0.00030 -0.00007 0.00013 -0.00020 0.00007 0.00001 0.00057 -0.00058 -0.00004 0.00000 0.00004 0.00004 -0.00009 0.00005 -0.00006 0.00003 0.00004 0.00288 0.00278 0.00269 -0.00600 -0.00593 -0.00597 -0.00043 -0.00016 -0.00113 -0.00066 -0.00039 -0.00136 -0.00069 -0.00042 -0.00140 -0.00020 -0.00003 -0.00037 0.00042 0.00059 0.00025 0.00034 0.00052 0.00018 -0.00061 -0.00128 -0.00133 -0.00093 -0.00160 -0.00165 -0.00082 -0.00148 -0.00154 0.00049 0.00026 0.00029 0.00023 0.00001 0.00004 0.00020 -0.00003 0.00000 -0.00063 -0.00142 -0.00073 -0.00033 -0.00113 -0.00044 -0.00048 -0.00127 -0.00059 -0.00066 -0.00071 -0.00094 -0.00080 -0.00084 -0.00107 -0.00058 -0.00063 -0.00086 0.00125 0.00166 0.00170 0.00049 0.00090 0.00094 0.00178 0.00220 0.00224 0.00070 0.00077 0.00113 0.00154 0.00161 0.00197 0.00039 0.00047 0.00083 0.00096 0.00120 0.00131 0.00193 0.00217 0.00228 0.00200 0.00224 0.00235 -0.00277 -0.00260 -0.00239 -0.00222 -0.00293 -0.00276 0.00014 0.00022 -0.00002 0.00006 -0.00009 -0.00030 0.00008 -0.00013 0.00004 -0.00002 -0.00005 -0.00010 -0.00015 -0.00015 0.00006 0.00006 -0.00011 -0.00011 -0.00005 -0.00006 0.00016 0.00017 0.00016 0.00017 2.79654 1.88796 2.84660 1.87627 2.93732 2.94206 2.95044 2.07765 2.94337 2.94586 2.94396 2.08353 2.99170 2.94166 2.08805 2.08330 2.08765 2.09441 2.97493 2.08622 2.08747 2.08850 2.08979 2.87183 2.09341 2.67981 2.68179 2.66825 2.07458 2.66899 2.06838 2.67165 2.07083 2.67270 2.07121 2.07110 1.82954 1.89110 1.76112 1.92304 1.95703 1.76811 2.03901 1.99422 1.76619 1.77555 2.03015 1.89092 1.98401 1.99238 1.86732 1.92166 1.88222 1.78657 2.04298 1.95905 1.64702 1.97006 1.96473 1.97445 1.98072 1.91568 1.80858 1.93425 1.94793 1.89921 1.97894 1.89394 1.80731 1.97559 1.90616 1.97466 1.93822 1.86253 1.79372 1.93415 1.95369 1.94002 1.96910 1.87408 1.86157 1.86308 1.88845 2.05134 1.89973 1.89378 2.06934 2.14060 2.07299 2.11190 2.08377 2.08749 2.09960 2.07880 2.10478 2.09201 2.09451 2.09666 2.10332 2.08777 2.09209 2.08654 2.09737 2.09927 -2.86333 1.49124 -0.65157 1.35243 -2.72401 -0.68887 -1.35420 0.66652 2.81624 3.07073 -1.19174 0.95798 0.82857 2.84929 -1.28417 -1.00999 -3.05853 1.04398 0.96885 -1.07969 3.02282 -3.13625 1.09840 -1.08227 1.24359 -0.90126 -2.97349 -0.60999 -2.75483 1.45611 -2.81793 1.32041 -0.75182 0.96901 3.01394 -1.07180 -0.97943 1.06549 -3.02024 3.12768 -1.11059 1.08686 -0.57798 1.45652 -2.71361 1.28076 -2.96793 -0.85487 -2.76786 -0.73336 1.37970 0.62105 -1.45279 2.73876 -1.23120 2.97814 0.88650 2.82218 0.74834 -1.34330 1.92808 -0.13092 -2.24022 -0.05289 -2.11189 2.06199 -2.25813 1.96606 -0.14324 0.83073 -1.25811 2.86453 2.93564 0.84680 -1.31374 -1.28900 2.90534 0.74480 -0.00610 2.06363 -2.11326 2.13936 -2.07409 0.03221 -2.04985 0.01988 2.12618 1.70436 -1.41239 -2.49078 0.67566 -0.32723 2.83920 -3.11622 0.01652 0.00151 3.13425 3.11404 -0.03063 -0.00266 3.13585 0.00114 3.14051 -3.13158 0.00778 0.00117 -3.13985 -3.13729 0.00487 -0.00265 3.13960 3.14117 0.00024 0.00151 -3.14074 -3.14065 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000025 0.006229 0.001308 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.882709e-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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 5 28 10 29 5 6 8 17 6 7 9 18 7 10 19 20 21 22 9 23 24 25 26 11 27 12 13 14 30 15 31 16 32 16 33 34 1.4803 0.9989 1.5069 0.9928 1.5543 1.5569 1.5615 1.0994 1.5575 1.559 1.5578 1.1026 1.5829 1.5564 1.1049 1.1024 1.1047 1.1083 1.5743 1.104 1.1046 1.1052 1.1058 1.5197 1.1078 1.4181 1.4192 1.412 1.0978 1.4123 1.0945 1.4138 1.0958 1.4144 1.096 1.096 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 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 5 10 5 5 5 6 6 8 6 6 6 7 7 9 1 1 1 3 3 7 3 3 3 4 4 19 4 4 4 5 5 21 3 3 3 9 9 23 4 4 4 8 8 25 2 2 2 5 5 11 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 29 6 8 17 8 17 17 7 9 18 9 18 18 3 7 10 7 10 10 4 19 20 19 20 20 5 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 5 11 27 11 27 27 12 13 13 14 30 30 15 31 31 16 32 32 16 33 33 15 34 34 104.8166 108.3707 100.8971 110.1509 112.1572 101.3053 116.8313 114.2614 101.1962 101.719 116.3199 108.3313 113.6879 114.1607 106.9462 110.0981 107.8151 102.3791 117.1001 112.2582 94.3822 112.8804 112.5522 113.1288 113.4933 109.7545 103.6268 110.8299 111.5831 108.8525 113.3897 108.4942 103.5523 113.1533 109.2581 113.1261 111.0699 106.7093 102.7793 110.8035 111.9491 111.156 112.8263 107.3689 106.631 106.7664 108.1827 117.5345 108.8682 108.5064 118.5772 122.6301 118.778 120.9955 119.4025 119.6001 120.2976 119.0739 120.6282 119.8657 120.0064 120.1278 120.5094 119.6252 119.8653 119.5536 120.1691 120.2773 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 28 28 28 29 29 29 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 6 6 6 17 17 17 7 7 7 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 7 7 7 18 18 18 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 7 7 7 3 3 3 23 23 23 24 24 24 2 2 5 5 27 27 10 10 13 13 10 10 12 12 11 11 30 30 11 11 31 31 12 12 32 32 13 13 33 1 1 1 2 2 2 3 3 3 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 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 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 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 16 16 16 3 7 10 5 11 27 1 7 10 1 7 10 1 7 10 4 19 20 4 19 20 4 19 20 9 23 24 9 23 24 9 23 24 3 19 20 3 19 20 3 19 20 5 21 22 5 21 22 5 21 22 8 25 26 8 25 26 8 25 26 4 21 22 4 21 22 4 21 22 2 11 27 2 11 27 2 11 27 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 30 14 30 15 31 15 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 -164.2219 85.2825 -37.4859 77.8323 -155.7349 -39.1271 -77.5654 38.1979 161.4235 175.9774 -68.2593 54.9663 47.5133 163.2765 -73.4978 -57.8566 -175.2395 59.8367 55.4872 -61.8957 173.1806 -179.7131 62.904 -62.0197 71.2872 -51.5651 -170.2924 -34.8965 -157.7487 83.5239 -161.4085 75.7393 -42.9881 55.4926 172.671 -61.4262 -56.1304 61.048 -173.0491 179.1914 -63.6302 62.2727 -33.0803 83.5336 -155.4364 73.4011 -169.9851 -48.9551 -158.5594 -41.9455 79.0845 35.6217 -83.1983 156.9729 -70.4972 170.6827 50.854 161.7326 42.9126 -76.9162 110.3993 -7.5967 -128.453 -3.0583 -121.0543 118.0894 -129.4832 112.5208 -8.3355 47.5574 -72.1285 164.0607 168.1119 48.426 -75.3848 -73.8769 166.4373 42.6264 -0.4045 118.1686 -121.1556 122.4658 -118.9611 1.7147 -117.5624 1.0107 121.6865 97.8114 -80.7751 -142.5741 38.8394 -18.5812 162.8323 -178.5539 0.9341 0.0879 179.576 178.427 -1.7379 -0.1568 179.6783 0.0633 179.9389 -179.4237 0.4518 0.0755 -179.8917 -179.757 0.2758 -0.1459 179.8924 179.9787 0.0171 0.0773 -179.9611 -179.9555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:16,14,15,12,13,9,8,6,7,4,11,3,10,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:34OOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;s4s5;s3;s4s8;s2s5;s10;s11;s11;s12;s13;s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s2;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.571047 0.000000 2.390614 3.812012 0.000000 3.362702 4.538643 2.276466 0.000000 1.430947 2.395011 1.563121 2.435294 0.000000 2.905889 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13225 0.85950 0.93474 0.92174 1.27838 1.04397 1.14941 0.46704 0.26856 0.40429 1.13232 0.85946 0.94162 0.91913 1.21275 1.02878 1.21156 0.45096 0.28783 0.40788 1.17436 0.81400 0.72522 0.61051 0.89290 0.84724 0.87002 0.12290 0.01823 0.14902 1.17438 0.81412 0.72711 0.56554 0.91064 0.84803 0.84151 0.22030 0.01305 0.01860 1.17448 0.81389 0.74180 0.48178 0.87939 0.80811 0.82129 -0.00076 0.00885 -0.08016 1.17430 0.81414 0.72282 0.64874 0.84630 0.93214 0.88081 0.09827 0.29201 0.11828 1.17430 0.81408 0.72270 0.65523 0.85742 0.90280 0.90731 0.09282 0.22464 0.22131 1.17427 0.81419 0.72078 0.63374 0.87748 0.89445 0.89434 0.11801 0.17619 0.16884 1.17430 0.81422 0.72354 0.62425 0.87014 0.88286 0.90516 0.13596 0.14592 0.19208 1.17440 0.81384 0.73523 0.71052 0.91757 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-7.9123 -17.0151 -3066.1583 -858.9384 -607.6862 -17.4257 111.0796 -76.1513 30.8325 88.2923 26.7755 -659.5684 -620.7714 -237.6209 -10.2792 25.6107 -23.4122 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 0 200.14859999999993 AuxInfo=1/0/N:16,14,15,12,13,9,8,6,7,4,11,3,10,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:34OOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;s4s5;s3;s4s8;s2s5;s10;s11;s11;s12;s13;s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s2;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.698264 0.000000 2.438922 3.895601 0.000000 3.426731 4.550225 2.284809 0.000000 1.480300 2.456702 1.554286 2.469584 0.000000 2.934073 4.831188 1.556866 1.557548 2.398863 0.000000 2.511387 3.122421 2.444606 1.559040 1.582864 2.408226 0.000000 3.829392 4.520254 1.561487 2.447444 2.554646 2.411476 2.961860 0.000000 4.325860 4.932868 2.463489 1.557763 3.019751 2.416237 2.526833 1.574305 0.000000 2.454235 1.506879 2.653678 3.687248 1.556358 3.848847 2.606524 3.095702 3.764518 0.000000 3.160716 2.429251 3.171504 4.839009 2.630283 4.639503 3.996310 3.573457 4.695188 1.519671 0.000000 4.555510 3.324488 4.206089 5.759305 3.833673 5.717674 5.006776 4.136917 5.278037 2.526302 1.418121 0.000000 3.076428 3.217723 3.431823 5.427361 3.128905 4.830355 4.685075 4.224667 5.485721 2.578660 1.419222 2.441943 0.000000 5.561303 4.534051 5.194871 6.982296 5.025129 6.748661 6.319939 5.143295 6.444306 3.837352 2.463192 1.412039 2.828715 0.000000 4.426523 4.451537 4.586637 6.708723 4.506203 6.012428 6.065257 5.211390 6.613497 3.867080 2.455856 2.814532 1.412317 2.443696 0.000000 5.511741 4.998044 5.357477 7.398934 5.301078 6.879431 6.772574 5.615386 7.038968 4.365041 2.846354 2.445554 2.454234 1.413758 1.414361 0.000000 2.618413 4.270272 1.099391 3.337555 2.216616 2.275436 3.430792 2.248928 3.453894 3.053867 3.063018 4.118035 2.898152 4.854840 3.869450 4.754391 0.000000 4.223410 5.362910 3.338105 1.102551 3.452154 2.272530 2.242184 3.443706 2.246818 4.670951 5.901034 6.816809 6.483071 8.065187 7.783141 8.496258 4.345668 0.000000 3.942020 5.867794 2.232117 2.235798 3.414999 1.104921 3.423125 2.677346 2.680518 4.772711 5.400790 6.374464 5.518502 7.299004 6.562198 7.385415 2.693089 2.696206 0.000000 2.591596 4.904700 2.226122 2.238355 2.640689 1.102407 2.677836 3.420763 3.429596 4.189858 4.989622 6.222285 4.971351 7.227490 6.180109 7.212605 2.681753 2.692323 1.805421 0.000000 2.477797 3.359800 3.194012 2.208107 2.203585 2.850782 1.104673 3.979080 3.495977 3.273936 4.656643 5.784378 5.170065 7.074591 6.578759 7.417939 4.052891 2.503961 3.885943 2.692345 0.000000 3.336863 3.017801 3.216327 2.220394 2.264209 3.377866 1.108303 3.308620 2.698611 2.652254 4.136278 4.909108 5.091674 6.297960 6.438655 6.958394 4.215318 2.737523 4.303865 3.769480 1.795929 0.000000 4.133680 4.180183 2.238893 3.244792 2.779218 3.394569 3.352303 1.103985 2.249987 2.712052 2.998116 3.252969 3.902420 4.283603 4.792563 4.959648 2.742813 4.252275 3.768211 4.319232 4.423533 3.416980 0.000000 4.613456 5.524833 2.190026 3.191134 3.503423 2.834865 3.972316 1.104617 2.224630 4.061727 4.259013 4.700589 4.712517 5.484088 5.491910 5.844765 2.493131 4.063697 2.669475 3.860723 4.932567 4.380940 1.772061 0.000000 5.241709 6.034407 3.211734 2.207033 4.028295 2.856172 3.497396 2.226158 1.105192 4.838647 5.665847 6.182258 6.378139 7.260292 7.426268 7.826951 4.077629 2.514849 2.691302 3.888287 4.355644 3.699839 2.983135 2.370364 0.000000 4.809444 4.821378 3.249197 2.221999 3.402703 3.389631 2.717417 2.247676 1.105836 3.779071 4.815174 5.204339 5.831384 6.447678 6.961926 7.235450 4.252871 2.732169 3.770366 4.316137 3.710377 2.417339 2.437090 2.994496 1.781574 0.000000 3.395761 2.130657 3.026501 3.636579 2.182795 4.144190 2.702984 2.906669 3.365090 1.107793 2.146000 2.583612 3.447155 3.988915 4.591916 4.813744 3.620806 4.571129 4.984034 4.691632 3.562113 2.360720 2.298945 3.912768 4.428478 3.097680 0.000000 0.998946 2.064476 3.270702 4.069889 1.986325 3.837522 2.846582 4.507589 4.942834 2.397877 3.148629 4.495067 3.156949 5.520681 4.493415 5.522689 3.470781 4.812950 4.884583 3.497804 2.669286 3.427370 4.628008 5.380420 5.935543 5.245047 3.378690 0.000000 3.168870 0.992766 4.258972 4.400109 2.765934 4.978085 2.891593 4.736998 4.834924 2.049201 3.256339 4.006873 4.164955 5.299399 5.416092 5.897231 4.834056 5.070214 6.035264 5.072374 3.046120 2.519377 4.436392 5.809594 5.930626 4.567162 2.268496 2.556140 0.000000 5.052252 3.452659 4.553937 5.737422 4.103479 5.976075 4.983467 4.190192 5.102373 2.710569 2.178263 1.097797 3.436951 2.174941 3.912303 3.438188 4.699255 6.733611 6.638908 6.579235 5.827721 4.654008 3.177762 4.829654 6.000585 4.806913 2.316637 4.951298 3.894057 0.000000 2.328945 3.266778 3.183207 5.118272 2.837996 4.354523 4.383111 4.329086 5.465164 2.789521 2.173005 3.431497 1.094549 3.923240 2.183527 3.448560 2.604842 6.108695 5.083270 4.277609 4.683209 4.982492 4.272058 4.835757 6.341238 5.938880 3.816593 2.510245 4.176793 4.337674 0.000000 6.597015 5.364397 6.095413 7.776737 5.959071 7.643052 7.152795 5.835647 7.085851 4.703596 3.453036 2.177703 3.924544 1.095840 3.439102 2.180554 5.808162 8.843301 8.147745 8.195643 7.958190 7.016335 4.881211 6.115289 7.849838 6.981776 4.661867 6.534479 6.041317 2.502332 5.019057 0.000000 4.837117 5.243257 5.157816 7.339420 5.171979 6.461303 6.752939 5.944621 7.360873 4.749723 3.445825 3.910561 2.174007 3.437415 1.096034 2.178435 4.297254 8.385388 6.947074 6.499024 7.165786 7.243495 5.662750 6.129755 8.124111 7.813870 5.564787 4.943624 6.226036 5.008332 2.511776 4.346101 0.000000 6.522474 6.053366 6.340620 8.433935 6.370002 7.847443 7.854959 6.563997 8.029141 5.460919 3.942327 3.440105 3.447202 2.181108 2.182809 1.095975 5.658237 9.534029 8.284827 8.172053 8.495913 8.049765 5.910916 6.682922 8.764822 8.241033 5.886123 6.537405 6.957216 4.344460 4.355048 2.514581 2.512723 0.000000 1.0170270 0.3563000 0.3359596 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= 195 195 195 195 195 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8263 LenP2D= 27779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.44D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.473311202997 -693.553822430306 -0.080511227309 -693.787093963394 -0.233271533088 -693.792319094674 -0.005225131280 -693.796326302592 -0.004007207918 -693.796663987796 -0.000337685203 -693.796684794246 -0.000020806450 -693.796690395430 -0.000005601184 -693.796767138034 -0.000076742604 -693.796767664392 -0.000000526358 -693.796767631487 0.000000032905 -693.796767710176 -0.000000078689 -693.796767714892 -0.000000004716 -693.796767715041 -0.000000000149 -693.796767715084 -0.000000000043 -693.796767715089 -0.000000000005 -693.796767715 16 6.908823065248e+02 -3.938135343748e+03 1.392916571091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.12956438e-01 2.40092757e-01 -8.02287083e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 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 1 0.006401463 -0.018265790 0.025802568 0.011317870 -0.023134200 -0.006640131 -0.004402628 -0.000731802 -0.003192133 -0.001807217 0.000878255 0.000285524 -0.002786599 0.011860863 -0.002094856 0.001822920 -0.004059088 -0.002926007 -0.006423598 0.002836952 0.002010872 0.004329596 0.003473014 0.002718372 -0.006735825 0.000100334 -0.000518855 -0.000314637 0.009895135 0.004348919 -0.010872721 0.002820594 -0.008068830 -0.000941343 0.000690770 -0.001595083 -0.002080378 -0.008179954 0.008095234 0.004948148 0.007264352 -0.006103027 0.002947941 -0.003682564 0.007364318 0.009159201 0.005171462 0.002311837 0.002683028 -0.001049207 -0.000424186 -0.004948069 -0.000657756 -0.000655705 -0.001890438 0.007220418 0.000929089 0.000887148 -0.003500330 -0.000521489 0.000815904 -0.000598265 0.002421847 -0.000556835 0.002197276 -0.008747680 0.002932747 0.000336648 -0.001782423 -0.000026020 0.001205399 0.002184492 -0.002446190 0.002109822 0.001297589 -0.000810896 -0.001656156 -0.005262273 0.001278116 0.003263526 0.004866027 -0.001343667 0.002936666 -0.005819419 -0.006759570 -0.005840067 -0.007816522 -0.003525363 0.001073858 -0.005165313 -0.000079045 0.001167562 0.000006484 0.002507154 0.003664041 -0.002813469 0.002135482 -0.001228410 0.004128526 0.004584319 0.002416642 0.001375705 0.025802568 0.005817570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -693.805373843664 -693.805411754489 -0.000037910826 -693.805410117595 0.000001636894 -693.805412507294 -0.000002389698 -693.805412520727 -0.000000013434 -693.805412533306 -0.000000012579 -693.805412533745 -0.000000000440 -693.805412533753 -0.000000000007 -693.805412533764 -0.000000000011 -693.805412534 9 6.902357188591e+02 -3.902118514853e+03 1.375237265283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 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 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 -18.774323 -18.743325 -9.959851 -9.952641 -9.911728 -9.904879 -9.904711 -9.904429 -9.902254 -9.899923 -9.896832 -9.895560 -9.892262 -9.890312 -9.890203 -9.882291 -0.942387 -0.907560 -0.787325 -0.774026 -0.702127 -0.671076 -0.665590 -0.651798 -0.632419 -0.596447 -0.546906 -0.536765 -0.522519 -0.493325 -0.471227 -0.467121 -0.460809 -0.450713 -0.437196 -0.414365 -0.406626 -0.387771 -0.384460 -0.373628 -0.369039 -0.347285 -0.343167 -0.331337 -0.321004 -0.312820 -0.301281 -0.298178 -0.297050 -0.295052 -0.289694 -0.282003 -0.271697 -0.270400 -0.260103 -0.237348 -0.222642 -0.221144 -0.203064 -0.043487 -0.034740 0.023876 0.065351 0.078495 0.086212 0.090887 0.104785 0.109912 0.114701 0.118249 0.126674 0.133664 0.134966 0.137897 0.139556 0.151395 0.153713 0.157707 0.166640 0.175571 0.178938 0.183760 0.189438 0.199334 0.204423 0.209787 0.220303 0.230973 0.232285 0.235059 0.253227 0.262447 0.269483 0.275519 0.282816 0.289348 0.296962 0.301097 0.304495 0.308090 0.325619 0.338069 0.343380 0.349424 0.365621 0.367615 0.371571 0.390772 0.392423 0.397322 0.405020 0.411523 0.420630 0.425907 0.430461 0.435763 0.439600 0.450281 0.458302 0.464338 0.470534 0.483591 0.489231 0.502591 0.512493 0.527035 0.533428 0.540950 0.556322 0.573488 0.590587 0.616852 0.626853 0.633035 0.640068 0.652087 0.682226 0.705608 0.725901 0.751578 0.771446 0.803944 0.807065 0.826606 0.836304 0.870600 0.897173 0.918742 0.928609 0.935159 0.955398 0.974954 0.996942 1.012836 1.024220 1.031721 1.043635 1.055285 1.082595 1.097993 1.125423 1.125984 1.157697 1.177828 1.183942 1.192094 1.202442 1.208370 1.219811 1.238868 1.290956 1.308276 1.358071 1.385334 1.402993 1.441526 1.496985 1.521347 1.733350 1.828316 22.333083 22.478771 22.541395 22.560799 22.588802 22.620195 22.637690 22.648276 22.674619 22.683112 22.684291 22.691658 22.712810 22.784691 41.510463 41.598553 29.118443 29.117250 15.957913 15.960035 15.954428 15.955430 15.954980 15.956086 15.955641 15.958959 15.954094 15.957091 15.956212 15.958687 15.957509 15.956679 2.399645 2.605947 1.360719 1.494072 1.628731 1.606020 1.486593 1.518981 1.447431 1.561969 1.427647 1.499616 1.493630 1.334488 1.367580 1.500229 1.237046 0.989710 1.278030 1.109683 1.387017 1.439742 1.235017 1.343182 1.212141 1.101085 1.412074 1.329989 1.052972 1.475818 1.276675 1.350245 1.473835 1.334809 1.600275 1.577276 1.313239 1.877494 1.575687 2.022948 1.154074 1.381713 2.213347 1.520556 1.375464 1.542920 1.293914 1.653123 1.540682 1.310779 1.198487 1.237874 1.231579 1.391434 1.370962 1.159259 1.376143 1.336991 1.209090 1.446557 1.290904 1.253809 1.359071 1.395404 1.445488 1.403956 1.468839 1.601859 1.817124 1.329736 1.556003 1.377055 1.241601 1.386825 1.360883 1.886293 1.555157 1.282505 1.416231 1.299353 1.486964 1.401784 1.242257 1.309297 1.338015 1.693318 1.471919 1.681710 1.955671 1.702434 1.726963 1.824654 1.802782 1.681006 1.715021 2.047848 1.947743 2.487322 1.903327 1.902270 2.152442 2.700868 2.185898 2.180079 2.245582 2.066873 1.942139 1.956149 1.871656 2.034708 1.821681 2.137007 1.971627 1.803818 2.226248 2.616951 2.396525 2.086377 2.359765 1.914270 1.923299 2.527409 2.252126 2.263931 2.454775 2.346937 2.524484 2.716162 2.822281 2.838133 2.867213 2.943036 2.917494 2.974317 2.981186 2.948775 3.072629 3.012297 2.999320 3.038646 2.955872 3.046734 2.841271 2.932642 2.776707 2.675578 2.741240 2.820525 2.736012 2.753504 2.766321 2.764159 2.761732 2.816447 2.816268 2.842317 2.850460 2.855522 2.983834 3.051715 3.057972 2.958896 4.865055 5.214429 57.409473 57.420917 57.413080 57.406422 57.414236 57.411268 57.414327 57.400397 57.389453 57.370524 57.384356 57.392132 57.382097 57.382073 105.846796 105.843242 6.902357188591D+02 PT2494.900S 2018-04-12T19:16:08.000+02:00 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 O O 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 H -0.459893 -0.452301 -0.224395 -0.133271 0.351336 -0.527812 -0.572613 -0.472296 -0.468432 -0.511347 0.625186 -0.480951 -0.388755 -0.241246 -0.248518 -0.245883 0.278356 0.233207 0.227980 0.255691 0.244789 0.193228 0.224423 0.229546 0.230047 0.199513 0.228041 0.350907 0.355639 0.233246 0.279316 0.227479 0.229240 0.230544 0.00000 -9.90488 -9.90471 -9.90443 -9.90225 -9.89992 -9.89683 -9.89556 -9.89226 -9.89031 -9.89020 -9.88229 -0.94239 -0.90756 -0.78733 -0.77403 -0.70213 -0.67108 -0.66559 -0.65180 -0.63242 -0.59645 -0.54691 -0.53677 -0.52252 -0.49332 -0.47123 -0.46712 -0.46081 -0.45071 -0.43720 -0.41437 -0.40663 -0.38777 -0.38446 -0.37363 -0.36904 -0.34729 -0.34317 -0.33134 -0.32100 -0.31282 -0.30128 -0.29818 -0.29705 -0.29505 -0.28969 -0.28200 -0.27170 -0.27040 -0.26010 -0.23735 -0.22264 -0.22114 -0.20306 -0.04349 -0.03474 0.02388 0.06535 0.07850 0.08621 0.09089 0.10479 0.10991 0.11470 0.11825 0.12667 0.13366 0.13497 0.13790 0.13956 0.15139 0.15371 0.15771 0.16664 0.17557 0.17894 0.18376 0.18944 0.19933 0.20442 0.20979 0.22030 0.23097 0.23229 0.23506 0.25323 0.26245 0.26948 0.27552 0.28282 0.28935 0.29696 0.30110 0.30450 0.30809 0.32562 0.33807 0.34338 0.34942 0.36562 0.36761 0.37157 0.39077 0.39242 0.39732 0.40502 0.41152 0.42063 0.42591 0.43046 0.43576 0.43960 0.45028 0.45830 0.46434 0.47053 0.48359 0.48923 0.50259 0.51249 0.52703 0.53343 0.54095 0.55632 0.57349 0.59059 0.61685 0.62685 0.63304 0.64007 0.65209 0.68223 0.70561 0.72590 0.75158 0.77145 0.80394 0.80707 0.82661 0.83630 0.87060 0.89717 0.91874 0.92861 0.93516 0.95540 0.97495 0.99694 1.01284 1.02422 1.03172 1.04363 1.05528 1.08259 1.09799 1.12542 1.12598 1.15770 1.17783 1.18394 1.19209 1.20244 1.20837 1.21981 1.23887 1.29096 1.30828 1.35807 1.38533 1.40299 1.44153 1.49699 1.52135 1.73335 1.82832 22.33308 22.47877 22.54139 22.56080 22.58880 22.62020 22.63769 22.64828 22.67462 22.68311 22.68429 22.69166 22.71281 22.78469 41.51046 41.59855 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13235 0.85940 0.94133 0.93601 1.28128 1.03296 1.12381 0.47880 0.28123 0.39750 1.13241 0.85938 0.94728 0.93025 1.18049 1.04006 1.19612 0.43125 0.33074 0.40558 1.17436 0.81401 0.72422 0.61482 0.89186 0.84707 0.87094 0.11957 0.01862 0.14999 1.17439 0.81413 0.72661 0.56896 0.90466 0.84850 0.84160 0.21044 0.01818 0.02101 1.17453 0.81386 0.73838 0.51402 0.87120 0.80018 0.81503 -0.00440 0.01590 -0.07447 1.17432 0.81415 0.72259 0.65327 0.84384 0.92927 0.87841 0.09836 0.29563 0.11553 1.17433 0.81410 0.72137 0.66534 0.84867 0.90572 0.89691 0.09402 0.22794 0.20923 1.17431 0.81422 0.72053 0.64074 0.86927 0.88876 0.89157 0.12767 0.16857 0.17181 1.17433 0.81423 0.72334 0.63108 0.86481 0.87552 0.90306 0.13961 0.13603 0.20212 1.17445 0.81383 0.73237 0.72930 0.91202 0.72430 0.90751 0.14587 0.08973 0.24419 1.17438 0.81392 0.75696 0.38241 0.86418 0.82524 0.90184 -0.09894 0.04900 -0.25727 1.17440 0.81403 0.75285 0.55916 0.88893 0.81766 0.90382 0.12512 0.19676 0.20754 1.17439 0.81398 0.75354 0.57111 0.89268 0.81713 0.90322 0.09344 0.23789 0.15674 1.17441 0.81414 0.75413 0.52796 0.88582 0.82038 0.90017 0.08010 0.21492 0.06620 1.17441 0.81411 0.75448 0.53048 0.88601 0.80900 0.91011 0.05493 0.15030 0.15477 1.17443 0.81416 0.75601 0.53581 0.89902 0.81127 0.88973 0.16525 0.17218 0.02272 0.51745 0.20824 0.51858 0.25105 0.51513 0.25951 0.51283 0.22940 0.51114 0.24551 0.51635 0.29581 0.51760 0.26610 0.51557 0.25795 0.51630 0.25645 0.51625 0.28342 0.51885 0.26319 0.47385 0.17645 0.48740 0.16071 0.51693 0.25949 0.51058 0.19187 0.51639 0.25877 0.51619 0.25830 0.51604 0.25630 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 O O 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 H -0.464680 -0.453568 -0.225455 -0.128468 0.335766 -0.525364 -0.557617 -0.467435 -0.464135 -0.473568 0.588273 -0.440270 -0.414120 -0.238221 -0.238620 -0.240575 0.274314 0.230376 0.225365 0.257765 0.243350 0.187836 0.216306 0.226479 0.227251 0.200325 0.217962 0.349697 0.351891 0.223578 0.297544 0.224841 0.225511 0.227664 0.00000 -5.01839453e-01 4.66682827e-01 -7.39636903e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2755 1.1862 -1.8800 2.5629 -91.1418 -96.1602 -91.6519 4.9243 5.1498 1.8042 1.8428 -3.1756 1.3327 4.9243 5.1498 1.8042 42.3472 -12.5148 -6.7070 -0.4881 20.4087 13.8280 13.2930 1.5333 -5.4087 -18.1285 -3256.1633 -833.4495 -642.2934 -2.0670 115.3833 -83.7382 21.6597 106.3605 16.9946 -697.6009 -658.5664 -245.2109 -14.2202 31.4360 -17.5969 0 -693.8054125 4.638E-9 6.466E-5 1.3700951,-2.3609536,0.9908584,3.661096,3.828733,1.3413756 C01 [X(C14H18O2)] -0.5018395 0.4666828 -0.7396369 @ -0.000128486 0.000123520 -0.000031080 0.000102164 0.000211435 0.000055235 -0.000090303 0.000092008 -0.000163966 0.000099220 -0.000035863 0.000003052 0.000083376 -0.000148168 0.000285192 -0.000008545 -0.000029104 0.000063789 -0.000167900 0.000036941 -0.000097158 0.000069739 -0.000080326 -0.000030328 -0.000049659 0.000066263 -0.000001407 0.000068778 -0.000161825 -0.000159511 -0.000008512 -0.000008459 0.000025766 0.000045500 0.000003337 0.000059610 -0.000042242 -0.000024643 -0.000073672 -0.000028505 0.000000332 0.000004673 0.000008888 0.000008817 0.000009784 -0.000007467 -0.000005164 0.000027447 0.000021784 -0.000017569 0.000012018 0.000003516 -0.000010311 -0.000017450 -0.000002879 0.000010626 -0.000012265 -0.000018149 -0.000021173 -0.000014262 0.000017118 -0.000016946 0.000029976 0.000038763 0.000006120 -0.000010690 -0.000013749 0.000034297 -0.000001886 -0.000025637 -0.000020078 0.000049409 0.000016757 0.000008326 -0.000005174 0.000017826 -0.000013565 -0.000013044 0.000018510 0.000022641 0.000009477 0.000058857 -0.000050423 -0.000074011 -0.000085491 0.000002913 -0.000013158 -0.000005128 0.000005805 0.000000721 0.000026824 0.000019538 0.000033120 -0.000001945 0.000005160 0.000019081 -0.000012392 -0.000008972 0.000012621 -0.000000633 -0.000005491 0.000018092 200.14859999999993 AuxInfo=1/0/N:16,14,15,12,13,9,8,6,7,4,11,3,10,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:34OOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;s4s5;s3;s4s8;s2s5;s10;s11;s11;s12;s13;s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s2;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000290062 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,9,8,6,7,4,11,3,10,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:34OOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;s4s5;s3;s4s8;s2s5;s10;s11;s11;s12;s13;s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s2;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1767.inp" -scrdir="/scratch/" chk=000290062-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 000290062 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 16 16 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 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000510 0.000124 0.095897 0.027671 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.625602e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1142.8401540023 196 456 196 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 200.14859999999993 AuxInfo=1/0/N:16,14,15,12,13,9,8,6,7,4,11,3,10,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:34OOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;s4s5;s3;s4s8;s2s5;s10;s11;s11;s12;s13;s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s2;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.698265 0.000000 2.438922 3.895601 0.000000 3.426730 4.550225 2.284809 0.000000 1.480300 2.456703 1.554286 2.469584 0.000000 2.934072 4.831188 1.556866 1.557548 2.398863 0.000000 2.511387 3.122421 2.444606 1.559040 1.582864 2.408226 0.000000 3.829391 4.520253 1.561487 2.447443 2.554646 2.411477 2.961860 0.000000 4.325860 4.932868 2.463489 1.557763 3.019751 2.416237 2.526833 1.574304 0.000000 2.454235 1.506879 2.653678 3.687248 1.556358 3.848847 2.606523 3.095701 3.764518 0.000000 3.160716 2.429250 3.171504 4.839008 2.630283 4.639503 3.996309 3.573456 4.695188 1.519672 0.000000 4.555511 3.324488 4.206089 5.759304 3.833673 5.717674 5.006775 4.136916 5.278037 2.526302 1.418121 0.000000 3.076428 3.217723 3.431822 5.427361 3.128904 4.830355 4.685074 4.224666 5.485721 2.578660 1.419222 2.441942 0.000000 5.561303 4.534050 5.194870 6.982296 5.025128 6.748660 6.319939 5.143294 6.444306 3.837352 2.463192 1.412039 2.828715 0.000000 4.426523 4.451537 4.586637 6.708722 4.506203 6.012427 6.065256 5.211390 6.613497 3.867081 2.455856 2.814532 1.412317 2.443696 0.000000 5.511741 4.998043 5.357477 7.398934 5.301078 6.879431 6.772574 5.615386 7.038968 4.365041 2.846354 2.445554 2.454234 1.413758 1.414361 0.000000 2.618413 4.270272 1.099391 3.337555 2.216616 2.275436 3.430791 2.248928 3.453893 3.053867 3.063017 4.118034 2.898152 4.854839 3.869449 4.754391 0.000000 4.223410 5.362910 3.338105 1.102551 3.452154 2.272530 2.242185 3.443706 2.246818 4.670951 5.901034 6.816809 6.483071 8.065187 7.783141 8.496259 4.345668 0.000000 3.942020 5.867795 2.232118 2.235798 3.414999 1.104921 3.423125 2.677346 2.680517 4.772711 5.400790 6.374464 5.518502 7.299003 6.562198 7.385415 2.693090 2.696206 0.000000 2.591596 4.904700 2.226122 2.238355 2.640688 1.102407 2.677836 3.420763 3.429595 4.189858 4.989621 6.222284 4.971350 7.227490 6.180108 7.212604 2.681753 2.692322 1.805421 0.000000 2.477798 3.359801 3.194012 2.208107 2.203585 2.850782 1.104672 3.979079 3.495976 3.273936 4.656643 5.784378 5.170064 7.074590 6.578759 7.417939 4.052891 2.503961 3.885943 2.692345 0.000000 3.336862 3.017800 3.216326 2.220393 2.264209 3.377866 1.108303 3.308620 2.698611 2.652254 4.136277 4.909107 5.091673 6.297960 6.438655 6.958394 4.215317 2.737523 4.303865 3.769480 1.795928 0.000000 4.133680 4.180183 2.238893 3.244792 2.779218 3.394568 3.352303 1.103984 2.249987 2.712052 2.998116 3.252968 3.902420 4.283603 4.792563 4.959649 2.742812 4.252275 3.768210 4.319231 4.423532 3.416980 0.000000 4.613456 5.524833 2.190026 3.191134 3.503424 2.834865 3.972316 1.104617 2.224629 4.061727 4.259013 4.700588 4.712517 5.484088 5.491910 5.844766 2.493131 4.063697 2.669475 3.860723 4.932567 4.380939 1.772061 0.000000 5.241709 6.034407 3.211735 2.207033 4.028296 2.856172 3.497396 2.226158 1.105192 4.838647 5.665846 6.182257 6.378138 7.260291 7.426268 7.826951 4.077630 2.514850 2.691302 3.888287 4.355644 3.699839 2.983135 2.370364 0.000000 4.809444 4.821378 3.249197 2.221999 3.402703 3.389632 2.717417 2.247676 1.105837 3.779070 4.815174 5.204338 5.831384 6.447678 6.961926 7.235451 4.252871 2.732170 3.770366 4.316137 3.710377 2.417340 2.437089 2.994495 1.781574 0.000000 3.395761 2.130657 3.026501 3.636579 2.182795 4.144190 2.702984 2.906668 3.365090 1.107793 2.146001 2.583612 3.447155 3.988916 4.591916 4.813745 3.620806 4.571129 4.984034 4.691632 3.562113 2.360720 2.298945 3.912768 4.428477 3.097679 0.000000 0.998946 2.064477 3.270701 4.069889 1.986324 3.837522 2.846582 4.507588 4.942834 2.397877 3.148629 4.495067 3.156949 5.520681 4.493416 5.522689 3.470780 4.812950 4.884583 3.497804 2.669286 3.427369 4.628009 5.380420 5.935543 5.245047 3.378691 0.000000 3.168870 0.992766 4.258972 4.400109 2.765934 4.978085 2.891592 4.736998 4.834924 2.049201 3.256338 4.006873 4.164954 5.299398 5.416092 5.897230 4.834055 5.070215 6.035264 5.072374 3.046120 2.519377 4.436392 5.809594 5.930626 4.567162 2.268496 2.556140 0.000000 5.052253 3.452659 4.553937 5.737422 4.103479 5.976075 4.983467 4.190192 5.102373 2.710569 2.178263 1.097796 3.436950 2.174940 3.912303 3.438187 4.699254 6.733612 6.638908 6.579235 5.827721 4.654007 3.177762 4.829655 6.000585 4.806913 2.316637 4.951298 3.894056 0.000000 2.328945 3.266778 3.183207 5.118272 2.837996 4.354523 4.383110 4.329086 5.465163 2.789521 2.173005 3.431497 1.094549 3.923240 2.183528 3.448560 2.604841 6.108695 5.083270 4.277609 4.683209 4.982491 4.272058 4.835757 6.341238 5.938880 3.816594 2.510245 4.176792 4.337673 0.000000 6.597015 5.364396 6.095413 7.776736 5.959072 7.643052 7.152794 5.835646 7.085851 4.703597 3.453036 2.177703 3.924544 1.095841 3.439102 2.180554 5.808162 8.843301 8.147745 8.195642 7.958190 7.016334 4.881211 6.115289 7.849837 6.981776 4.661867 6.534480 6.041317 2.502332 5.019057 0.000000 4.837117 5.243257 5.157815 7.339420 5.171979 6.461302 6.752938 5.944620 7.360873 4.749723 3.445825 3.910561 2.174007 3.437415 1.096034 2.178435 4.297253 8.385388 6.947073 6.499023 7.165786 7.243494 5.662749 6.129755 8.124110 7.813870 5.564788 4.943623 6.226036 5.008331 2.511776 4.346102 0.000000 6.522475 6.053365 6.340620 8.433935 6.370002 7.847443 7.854958 6.563997 8.029141 5.460920 3.942328 3.440105 3.447203 2.181108 2.182809 1.095975 5.658237 9.534029 8.284827 8.172053 8.495913 8.049764 5.910916 6.682923 8.764822 8.241033 5.886124 6.537406 6.957216 4.344460 4.355048 2.514581 2.512723 0.000000 C14H18O2 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 0 200.14859999999993 AuxInfo=1/0/N:16,14,15,12,13,9,8,6,7,4,11,3,10,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:34OOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;s4s5;s3;s4s8;s2s5;s10;s11;s11;s12;s13;s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s2;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0170270 0.3563001 0.3359596 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= 8778 NPrTT= 44346 LenC2= 8263 LenP2D= 27779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.44D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.499457953595 -693.571169077690 -0.071711124095 -693.793322743155 -0.222153665464 -693.799983484589 -0.006660741434 -693.805070378097 -0.005086893508 -693.805423060921 -0.000352682824 -693.805444480010 -0.000021419089 -693.805451779695 -0.000007299685 -693.805460017024 -0.000008237330 -693.805460447257 -0.000000430233 -693.805460359127 0.000000088130 -693.805460592674 -0.000000233548 -693.805460598271 -0.000000005596 -693.805460598487 -0.000000000217 -693.805460598544 -0.000000000057 -693.805460598569 -0.000000000025 -693.805460599 16 6.902355964521e+02 -3.902118409560e+03 1.375237198507e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203011. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 2.23D+02 7.53D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 3.91D+01 1.54D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 1.61D-01 5.76D-02. 102 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 2.38D-05 6.14D-04. 58 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 7.44D-09 1.07D-05. 3 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 8.67D-13 7.34D-08. 2 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 5.63D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 471 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.102 15.665 123.175 -8.207 6.454 138.103 276.520 40.244 212.404 -17.640 24.250 274.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2395.400S 2018-04-12T19:26:31.000+02:00 -18.77432 -18.74332 -9.95985 -9.95263 -9.91174 -9.90489 -9.90472 -9.90444 -9.90227 -9.89992 -9.89685 -9.89554 -9.89226 -9.89031 -9.89019 -9.88229 -0.94238 -0.90755 -0.78732 -0.77404 -0.70213 -0.67108 -0.66559 -0.65180 -0.63242 -0.59645 -0.54691 -0.53677 -0.52252 -0.49332 -0.47123 -0.46712 -0.46082 -0.45071 -0.43720 -0.41436 -0.40663 -0.38778 -0.38446 -0.37363 -0.36904 -0.34728 -0.34317 -0.33134 -0.32101 -0.31282 -0.30128 -0.29818 -0.29705 -0.29505 -0.28969 -0.28200 -0.27170 -0.27040 -0.26010 -0.23734 -0.22265 -0.22115 -0.20306 -0.04350 -0.03475 0.02388 0.06535 0.07851 0.08621 0.09089 0.10478 0.10991 0.11470 0.11825 0.12668 0.13365 0.13496 0.13789 0.13955 0.15139 0.15371 0.15771 0.16664 0.17558 0.17893 0.18375 0.18944 0.19933 0.20442 0.20978 0.22030 0.23097 0.23228 0.23505 0.25322 0.26245 0.26948 0.27552 0.28281 0.28934 0.29696 0.30110 0.30449 0.30808 0.32562 0.33806 0.34336 0.34941 0.36561 0.36760 0.37157 0.39077 0.39242 0.39733 0.40502 0.41153 0.42063 0.42590 0.43045 0.43576 0.43959 0.45028 0.45828 0.46433 0.47054 0.48360 0.48924 0.50260 0.51249 0.52703 0.53342 0.54095 0.55633 0.57349 0.59057 0.61685 0.62687 0.63305 0.64006 0.65208 0.68223 0.70561 0.72591 0.75160 0.77146 0.80392 0.80707 0.82660 0.83631 0.87059 0.89717 0.91874 0.92861 0.93516 0.95540 0.97496 0.99693 1.01284 1.02423 1.03170 1.04364 1.05529 1.08260 1.09800 1.12542 1.12598 1.15769 1.17782 1.18393 1.19209 1.20244 1.20836 1.21981 1.23887 1.29096 1.30828 1.35808 1.38533 1.40298 1.44152 1.49699 1.52135 1.73335 1.82831 22.33307 22.47878 22.54138 22.56079 22.58880 22.62020 22.63769 22.64827 22.67463 22.68311 22.68430 22.69165 22.71281 22.78468 41.51047 41.59856 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 O O 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 H -0.464697 -0.453509 -0.225304 -0.128639 0.335605 -0.525397 -0.557563 -0.467213 -0.464207 -0.473573 0.588240 -0.440228 -0.414267 -0.238231 -0.238591 -0.240564 0.274274 0.230433 0.225333 0.257779 0.243377 0.187852 0.216257 0.226418 0.227285 0.200325 0.217994 0.349702 0.351887 0.223606 0.297574 0.224861 0.225505 0.227675 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.114995 -0.101622 0.048971 0.101794 0.335605 -0.042285 -0.126334 -0.024538 -0.036597 -0.255579 0.588240 -0.216622 -0.116693 -0.013370 -0.013085 -0.012889 0.00000 4.14743580e-01 -4.54726504e-01 -7.98518231e-01 1.77102127e+02 1.56650561e+01 1.23175051e+02 -8.20716841e+00 6.45373926e+00 1.38102565e+02 -7.9654 0.0008 0.0009 0.0011 11.3616 15.7579 39.7717 62.5368 86.9489 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.5402 62.4732 86.9379 119.7592 159.2783 201.9748 263.7925 274.3533 278.7776 294.6912 299.0644 341.7495 378.9884 406.6847 424.8870 454.2988 472.3831 545.9439 579.3083 616.5566 623.3148 634.7111 712.4614 751.5299 758.0667 772.2908 785.7959 794.8663 821.2672 846.4233 863.4926 882.7804 896.5833 906.3050 932.6355 940.9259 943.2472 957.1653 972.7234 985.9514 988.8486 993.3355 1010.0601 1021.7596 1029.3198 1040.7799 1052.9694 1080.1027 1090.1477 1116.4907 1144.7041 1152.7609 1170.2139 1172.1720 1177.0823 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