Gaussian 09 GINC-KIMIK2027 CBGUSER 000143974 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.13909999999998 0 1 AuxInfo=1/0/N:6,7,8,13,11,12,9,10,2,3,5,4,1/E:(1,2,3)(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:31CCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s1;s4;s4;s4;s5;s5;s9;s10;s11s12;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1184.inp" -scrdir="/scratch/" chk=000143974.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000143974 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 2 3 4 5 3 14 15 16 17 6 7 8 9 10 18 19 20 21 22 23 24 25 26 11 27 12 28 13 29 13 30 31 1.4814 1.4815 1.5353 1.4662 1.5006 1.0882 1.0779 1.078 1.0881 1.5353 1.5355 1.5353 1.4071 1.4072 1.0957 1.0972 1.0943 1.0922 1.1001 1.092 1.0949 1.0966 1.0959 1.3949 1.0872 1.3949 1.0875 1.3949 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 4 1 1 3 3 14 1 1 2 2 16 1 1 1 6 6 7 1 1 9 4 4 4 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 4 5 5 14 15 14 15 15 16 17 16 17 17 6 7 8 7 8 8 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 27 27 12 28 28 13 29 29 13 30 30 12 31 31 115.5054 121.3903 115.5481 121.309 112.9048 118.3723 124.8527 116.4787 118.6817 110.2003 124.745 118.8796 118.7304 116.1755 110.0414 109.4726 109.4656 109.4715 109.475 109.4744 109.4683 120.8737 120.8403 118.286 111.7936 110.2644 113.0782 106.9323 108.7467 105.6691 114.8466 108.2581 114.9351 103.7413 110.0917 103.7094 112.7387 110.6372 111.4894 106.4041 107.9199 107.3703 120.8633 120.6537 118.4654 120.8508 120.4001 118.7491 119.9997 120.0146 119.9847 120.0084 120.0001 119.9915 119.9919 120.0029 120.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 4 4 5 5 2 2 2 3 3 3 5 5 5 2 2 3 3 4 4 14 14 15 15 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 1 1 10 10 1 1 9 9 5 5 27 27 5 5 28 28 9 9 29 29 10 10 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 15 14 15 16 17 16 17 6 7 8 6 7 8 6 7 8 9 10 9 10 9 10 16 17 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 27 11 27 12 28 12 28 13 29 13 29 13 30 13 30 12 31 12 31 11 31 11 31 147.9828 -0.7023 5.2075 -143.4776 0.5285 -148.6602 143.2442 -5.9445 -85.9048 34.0972 154.0904 -154.1867 -34.1847 85.8085 59.9976 179.9996 -60.0072 59.9987 -120.0035 132.7422 -47.26 -83.6509 96.3469 -135.5671 -0.7445 -0.1506 134.672 51.6067 170.4214 -71.5274 -68.3895 50.4252 168.4764 171.6097 -69.5755 48.4756 -64.8107 179.8225 64.4439 55.1898 -60.177 -175.5556 175.1942 59.8274 -55.5512 67.7692 -173.2152 -53.8008 -52.2345 66.781 -173.8045 -172.2393 -53.2237 66.1907 179.992 -1.5609 -0.0058 178.4413 -179.992 -0.0983 0.0058 179.8996 0.0082 179.6481 -178.4722 1.1677 -0.0082 179.9932 -179.9036 0.0977 -0.0103 179.9193 -179.6504 0.2792 0.0103 -179.9193 -179.991 0.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6312 LenP2D= 21966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 8.83D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00296 0.00345 0.00417 0.01062 0.01774 0.02034 0.02041 0.02090 0.02123 0.02153 0.02157 0.02157 0.02161 0.02300 0.02604 0.02856 0.03289 0.03410 0.04290 0.05050 0.05294 0.05420 0.05517 0.05571 0.05649 0.05674 0.05793 0.06395 0.08568 0.10639 0.12194 0.13913 0.15341 0.15646 0.15850 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16011 0.16025 0.16144 0.16205 0.16434 0.19153 0.19203 0.22003 0.22005 0.23492 0.25498 0.26887 0.28970 0.29426 0.30167 0.30524 0.30801 0.32674 0.33907 0.34042 0.34139 0.34168 0.34296 0.34372 0.34521 0.34691 0.34972 0.35030 0.35047 0.35120 0.35176 0.35267 0.35277 0.35415 0.36225 0.36498 0.36805 0.41560 0.41711 0.44981 0.45979 0.46501 0.47854 RFO step: Lambda=-1.20199217D-07. 1 2 0.00116270 0.00000077 0.00000065 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.90939 2.90915 2.97064 2.87431 2.90918 2.06804 2.06572 2.06579 2.06810 2.93776 2.93612 2.93795 2.68263 2.68249 2.09067 2.09084 2.08606 2.08732 2.08997 2.08759 2.08615 2.09086 2.09088 2.66982 2.07206 2.66990 2.07210 2.67270 2.07143 2.67261 2.07143 2.07107 2.09188 2.01264 2.08960 2.01187 2.01465 2.05379 2.08335 2.04914 2.05432 1.99370 2.08212 2.05506 2.05469 2.04991 1.99296 1.91433 1.96635 1.91156 1.88190 1.90500 1.88357 2.11146 2.11076 2.06096 1.93779 1.92316 1.94667 1.88465 1.88684 1.88262 1.95980 1.90234 1.96218 1.87108 1.89366 1.87051 1.94600 1.92364 1.93744 1.88262 1.88719 1.88487 2.11369 2.07790 2.09156 2.11384 2.07757 2.09173 2.09703 2.09158 2.09457 2.09689 2.09162 2.09467 2.08392 2.09958 2.09965 2.50466 -0.03964 -0.02627 -2.57056 0.04232 -2.50051 2.56824 0.02541 -1.49925 0.59708 2.69361 -2.72720 -0.63087 1.46567 1.03100 3.12734 -1.05932 0.98373 -2.15235 2.15566 -0.98043 -1.57469 1.57241 -2.49045 -0.00125 -0.00158 2.48762 1.03598 3.12318 -1.06962 -1.11106 0.97614 3.06651 3.13031 -1.06568 1.02470 -1.08413 3.12852 1.05722 1.03078 -1.03975 -3.11104 3.08646 1.01593 -1.05536 1.06623 -3.12668 -1.03912 -1.02980 1.06048 -3.13515 -3.07055 -0.98028 1.10728 3.13697 -0.01379 -0.00998 3.12244 -3.13696 0.01541 0.00999 -3.12083 0.00269 3.13908 -3.12966 0.00673 -0.00271 -3.13861 3.12802 -0.00788 0.00484 3.13710 -3.13155 0.00071 -0.00483 -3.13709 3.13106 -0.00120 -0.00003 -0.00002 0.00005 0.00009 -0.00001 0.00000 0.00004 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00004 -0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00006 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00005 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00001 -0.00002 0.00004 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00008 0.00008 -0.00002 0.00001 0.00004 0.00004 0.00001 -0.00003 -0.00008 -0.00004 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00001 -0.00005 0.00008 0.00010 -0.00002 0.00007 -0.00005 -0.00007 0.00001 0.00010 -0.00004 0.00004 -0.00006 0.00016 -0.00019 0.00013 -0.00008 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00009 0.00004 -0.00005 0.00007 -0.00002 0.00006 -0.00002 0.00001 -0.00004 0.00003 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00005 -0.00009 -0.00009 0.00002 -0.00003 0.00008 0.00003 -0.00010 -0.00021 -0.00027 -0.00008 -0.00019 -0.00026 -0.00009 -0.00021 -0.00027 -0.00022 0.00017 -0.00024 0.00014 -0.00022 0.00017 0.00012 0.00000 0.00003 -0.00009 -0.00058 -0.00060 -0.00058 -0.00040 -0.00042 -0.00040 -0.00033 -0.00034 -0.00032 0.00006 0.00000 -0.00007 0.00009 0.00002 -0.00004 0.00004 -0.00003 -0.00009 0.00017 0.00020 0.00019 -0.00010 -0.00007 -0.00009 0.00001 0.00003 0.00002 0.00015 0.00011 -0.00022 -0.00027 -0.00013 -0.00016 0.00025 0.00022 0.00005 0.00002 0.00010 0.00007 -0.00010 -0.00009 -0.00007 -0.00006 0.00011 -0.00003 0.00013 0.00000 -0.00008 0.00006 -0.00009 0.00004 -0.00008 -0.00008 0.00010 0.00024 -0.00005 -0.00001 0.00006 0.00006 -0.00001 -0.00001 0.00004 0.00001 -0.00008 -0.00006 0.00004 -0.00006 -0.00001 0.00002 -0.00015 0.00002 -0.00005 -0.00003 0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00028 -0.00019 0.00012 -0.00003 -0.00012 0.00022 -0.00011 0.00045 -0.00022 -0.00020 -0.00003 0.00008 -0.00012 0.00036 -0.00017 -0.00012 -0.00021 0.00001 0.00007 0.00014 0.00012 -0.00005 -0.00001 0.00006 0.00003 -0.00008 -0.00001 -0.00001 -0.00005 0.00013 -0.00020 0.00008 -0.00007 0.00020 -0.00018 0.00020 -0.00005 0.00001 0.00005 0.00002 0.00000 -0.00003 -0.00004 0.00003 0.00001 -0.00004 -0.00002 0.00005 0.00002 -0.00005 0.00003 0.00002 -0.00004 0.00002 -0.00003 0.00002 0.00002 -0.00048 -0.00025 -0.00038 -0.00016 0.00043 0.00069 0.00035 0.00061 -0.00079 -0.00092 -0.00090 -0.00096 -0.00109 -0.00107 -0.00090 -0.00104 -0.00102 0.00024 0.00016 0.00018 0.00010 0.00018 0.00010 0.00008 0.00013 0.00006 0.00011 -0.00025 -0.00028 -0.00019 0.00004 0.00000 0.00010 -0.00021 -0.00025 -0.00015 -0.00132 -0.00151 -0.00176 -0.00156 -0.00174 -0.00200 -0.00129 -0.00147 -0.00173 -0.00076 -0.00077 -0.00076 -0.00072 -0.00072 -0.00072 -0.00094 -0.00094 -0.00094 0.00000 0.00003 0.00008 0.00011 -0.00008 0.00000 -0.00015 -0.00008 0.00008 -0.00002 0.00005 -0.00005 0.00007 0.00003 -0.00001 -0.00004 -0.00017 0.00005 -0.00007 0.00015 0.00010 -0.00013 0.00013 -0.00009 -0.00012 -0.00009 0.00017 0.00032 -0.00007 0.00001 0.00010 0.00010 0.00000 -0.00004 -0.00004 -0.00003 -0.00009 -0.00006 0.00005 -0.00004 -0.00001 0.00004 -0.00014 0.00004 -0.00005 -0.00001 0.00004 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00025 -0.00023 0.00011 -0.00008 -0.00004 0.00032 -0.00014 0.00052 -0.00026 -0.00027 -0.00002 0.00018 -0.00016 0.00040 -0.00023 0.00004 -0.00040 0.00014 -0.00001 0.00015 0.00009 -0.00005 -0.00001 0.00005 -0.00001 -0.00007 -0.00003 0.00000 -0.00003 0.00014 -0.00029 0.00013 -0.00012 0.00028 -0.00020 0.00025 -0.00008 0.00002 0.00002 0.00005 0.00002 -0.00003 -0.00003 0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00007 0.00004 0.00002 -0.00005 0.00003 -0.00004 0.00002 0.00002 -0.00053 -0.00030 -0.00047 -0.00025 0.00045 0.00067 0.00042 0.00064 -0.00088 -0.00113 -0.00117 -0.00104 -0.00129 -0.00133 -0.00100 -0.00125 -0.00129 0.00002 0.00032 -0.00006 0.00024 -0.00004 0.00027 0.00020 0.00013 0.00009 0.00002 -0.00083 -0.00088 -0.00077 -0.00036 -0.00041 -0.00030 -0.00054 -0.00059 -0.00048 -0.00126 -0.00151 -0.00183 -0.00147 -0.00172 -0.00204 -0.00125 -0.00150 -0.00182 -0.00059 -0.00057 -0.00058 -0.00081 -0.00079 -0.00080 -0.00093 -0.00091 -0.00092 0.00015 0.00014 -0.00014 -0.00016 -0.00020 -0.00016 0.00010 0.00014 0.00013 0.00000 0.00015 0.00002 -0.00004 -0.00005 -0.00008 -0.00010 -0.00007 0.00002 0.00006 0.00015 0.00002 -0.00007 0.00004 -0.00005 2.90928 2.90905 2.97081 2.87463 2.90911 2.06805 2.06582 2.06588 2.06810 2.93772 2.93608 2.93793 2.68254 2.68243 2.09072 2.09080 2.08605 2.08736 2.08983 2.08763 2.08610 2.09085 2.09092 2.66981 2.07208 2.66988 2.07211 2.67268 2.07143 2.67263 2.07144 2.07106 2.09213 2.01241 2.08971 2.01179 2.01462 2.05411 2.08321 2.04966 2.05405 1.99344 2.08210 2.05524 2.05453 2.05031 1.99273 1.91437 1.96595 1.91170 1.88189 1.90514 1.88366 2.11141 2.11076 2.06101 1.93778 1.92309 1.94664 1.88465 1.88681 1.88276 1.95952 1.90247 1.96206 1.87136 1.89346 1.87077 1.94592 1.92366 1.93746 1.88267 1.88721 1.88484 2.11366 2.07794 2.09155 2.11381 2.07756 2.09176 2.09705 2.09151 2.09461 2.09691 2.09156 2.09470 2.08387 2.09960 2.09967 2.50413 -0.03994 -0.02674 -2.57081 0.04278 -2.49984 2.56867 0.02605 -1.50013 0.59595 2.69244 -2.72824 -0.63215 1.46433 1.03000 3.12609 -1.06061 0.98375 -2.15203 2.15559 -0.98018 -1.57473 1.57268 -2.49025 -0.00112 -0.00149 2.48764 1.03515 3.12230 -1.07039 -1.11143 0.97572 3.06622 3.12977 -1.06627 1.02422 -1.08540 3.12701 1.05539 1.02931 -1.04147 -3.11309 3.08521 1.01443 -1.05719 1.06564 -3.12725 -1.03970 -1.03061 1.05968 -3.13595 -3.07149 -0.98119 1.10636 3.13713 -0.01366 -0.01012 3.12228 -3.13716 0.01525 0.01009 -3.12069 0.00282 3.13909 -3.12952 0.00675 -0.00275 -3.13866 3.12794 -0.00797 0.00477 3.13713 -3.13149 0.00087 -0.00481 -3.13716 3.13110 -0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000017 0.005983 0.001163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.125241e-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 1 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 2 3 4 5 3 14 15 16 17 6 7 8 9 10 18 19 20 21 22 23 24 25 26 11 27 12 28 13 29 13 30 31 1.5396 1.5395 1.572 1.521 1.5395 1.0944 1.0931 1.0932 1.0944 1.5546 1.5537 1.5547 1.4196 1.4195 1.1063 1.1064 1.1039 1.1046 1.106 1.1047 1.1039 1.1064 1.1064 1.4128 1.0965 1.4129 1.0965 1.4143 1.0962 1.4143 1.0962 1.096 -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 = -0.0001|-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 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 2 2 3 3 4 1 1 3 3 14 1 1 2 2 16 1 1 1 6 6 7 1 1 9 4 4 4 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 4 5 5 14 15 14 15 15 16 17 16 17 17 6 7 8 7 8 8 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 27 27 12 28 28 13 29 29 13 30 30 12 31 31 119.8559 115.3156 119.7253 115.2715 115.4312 117.6735 119.367 117.4074 117.7037 114.2308 119.2969 117.7463 117.7248 117.4513 114.1882 109.6829 112.6634 109.5243 107.825 109.1482 107.9205 120.9775 120.9377 118.0841 111.0274 110.1889 111.5359 107.9825 108.1081 107.8659 112.2884 108.9962 112.4245 107.205 108.4987 107.1726 111.4976 110.2166 111.0074 107.8664 108.1278 107.995 121.1054 119.0551 119.8374 121.1142 119.0357 119.8472 120.1508 119.8386 120.0099 120.1428 119.841 120.0155 119.3996 120.2973 120.3009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 4 4 5 5 2 2 2 3 3 3 5 5 5 2 2 3 3 4 4 14 14 15 15 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 1 1 10 10 1 1 9 9 5 5 27 27 5 5 28 28 9 9 29 29 10 10 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 14 15 14 15 16 17 16 17 6 7 8 6 7 8 6 7 8 9 10 9 10 9 10 16 17 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 27 11 27 12 28 12 28 13 29 13 29 13 30 13 30 12 31 12 31 11 31 11 143.5062 -2.2711 -1.5051 -147.2824 2.425 -143.2685 147.1494 1.4559 -85.9009 34.2102 154.3328 -156.2571 -36.146 83.9766 59.0721 179.1831 -60.6943 56.3638 -123.3206 123.51 -56.1744 -90.2233 90.0924 -142.6923 -0.0717 -0.0907 142.53 59.3575 178.9452 -61.2849 -63.6593 55.9284 175.6983 179.3535 -61.0587 58.7111 -62.1163 179.2508 60.5744 59.0596 -59.5733 -178.2497 176.8413 58.2085 -60.4679 61.0906 -179.1455 -59.5371 -59.0031 60.7608 -179.6307 -175.9297 -56.1658 63.4426 179.7352 -0.7903 -0.5716 178.9029 -179.7345 0.883 0.5723 -178.8103 0.1539 179.8562 -179.3165 0.3858 -0.1551 -179.8289 179.2225 -0.4513 0.2772 179.7427 -179.4246 0.0409 -0.2766 -179.7421 179.3966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.13909999999998 AuxInfo=1/0/N:6,7,8,13,11,12,9,10,2,3,5,4,1/E:(1,2,3)(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:31CCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s1;s4;s4;s4;s5;s5;s9;s10;s11s12;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.481448 0.000000 1.481540 1.500593 0.000000 1.535348 2.551626 2.552303 0.000000 1.466183 2.570427 2.569483 2.501848 0.000000 2.507162 3.288751 3.818410 1.535260 2.969322 0.000000 2.507214 2.808313 2.809873 1.535456 3.831773 2.507288 0.000000 2.507211 3.817641 3.288499 1.535342 2.969440 2.507185 2.507252 0.000000 2.499355 3.207981 3.726408 3.292638 1.407062 3.084433 4.637088 3.941230 0.000000 2.499059 3.652959 3.119739 3.405114 1.407197 4.085279 4.712199 3.266357 2.415901 0.000000 3.781074 4.527059 4.907500 4.534080 2.437055 4.233950 5.957759 4.893360 1.394891 2.789774 0.000000 3.780807 4.852493 4.464266 4.616348 2.437022 5.010146 6.016360 4.368091 2.789580 1.394891 2.415901 0.000000 4.280312 5.207942 5.206329 5.078738 2.814128 5.071639 6.545473 5.071445 2.415997 2.416123 1.394867 1.394889 0.000000 2.216045 1.088156 2.211775 3.487199 2.779619 3.994192 3.880350 4.706290 3.110105 3.824811 4.284511 4.828345 5.017719 0.000000 2.276319 1.077892 2.228503 2.803735 3.509164 3.384973 2.535262 4.219560 4.006097 4.656096 5.370297 5.871113 6.168591 1.776502 0.000000 2.275413 2.229132 1.078001 2.802940 3.506994 4.219649 2.536745 3.381588 4.702733 3.945661 5.907203 5.324194 6.165339 3.070331 2.536104 0.000000 2.221760 2.208257 1.088139 3.493718 2.787478 4.711827 3.883511 4.004076 3.955676 2.959308 4.934350 4.178206 5.025242 2.465799 3.063649 1.774856 0.000000 2.706023 3.004216 3.940896 2.192378 3.223539 1.095660 2.840364 3.473561 3.051991 4.535140 4.270760 5.430626 5.322513 3.541724 2.932567 4.425250 4.825106 0.000000 3.461766 4.175599 4.638050 2.174329 4.015617 1.097194 2.673525 2.829457 4.137122 5.028872 5.201943 5.935777 6.010044 4.959388 4.074315 4.844622 5.600213 1.761970 0.000000 2.883742 3.885103 4.330059 2.207146 2.782731 1.094263 3.477924 2.703240 2.631129 3.752143 3.518929 4.420187 4.323382 4.422497 4.199157 4.877815 5.064736 1.780035 1.746360 0.000000 2.852477 2.609785 3.084228 2.227048 4.219249 2.778598 1.092164 3.495321 4.818097 5.289880 6.197930 6.571344 6.957007 3.585681 1.946950 2.889956 4.158149 2.680943 2.961264 3.841445 0.000000 3.454282 3.871944 3.872108 2.150875 4.639078 2.721012 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6.917899 6.052175 2.176845 3.914189 1.096151 3.437581 2.180059 4.692924 5.971572 6.836837 5.752368 4.999172 5.940291 4.195821 6.983100 7.562819 7.529848 5.387443 6.831170 6.668771 2.503760 5.010590 0.000000 4.734948 5.801639 5.191756 5.529205 3.455134 6.022708 6.929018 5.049306 3.914363 2.176915 3.437628 1.096156 2.180084 5.750302 6.836460 5.966361 4.688681 6.630635 6.806308 5.344000 7.539511 7.563859 7.014038 4.191755 5.945880 5.039237 5.010760 2.504022 4.346710 0.000000 5.473562 6.289525 6.288157 6.308557 3.952545 6.235012 7.815565 6.259725 3.444628 3.444590 2.182986 2.182987 1.095964 5.926679 7.269356 7.266844 5.925668 6.575778 7.075386 5.325188 8.181466 8.448017 8.193982 5.352354 7.094228 6.620845 4.348752 4.348871 2.515471 2.515583 0.000000 1.3983400 0.5482257 0.5330596 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6297 LenP2D= 21794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.75D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -505.100852450778 -505.204990327440 -0.104137876662 -505.409280075508 -0.204289748069 -505.409955399447 -0.000675323939 -505.416406519980 -0.006451120533 -505.416834067130 -0.000427547150 -505.416843794569 -0.000009727439 -505.416845711227 -0.000001916658 -505.416960378241 -0.000114667014 -505.416960723655 -0.000000345414 -505.416960709217 0.000000014438 -505.416960751167 -0.000000041950 -505.416960752008 -0.000000000841 -505.416960752094 -0.000000000086 -505.416960752095 -0.000000000001 -505.416960752112 -0.000000000016 -505.416960752 16 5.035558133866e+02 -2.803106506757e+03 9.786984918606e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65122526e-01 -5.86535571e-02 -1.27023796e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 -0.013755172 -0.029489280 -0.010600044 0.005059269 0.023770826 0.039062834 0.005518181 0.041770017 -0.017212074 -0.003482769 -0.002038116 -0.000641815 0.016060874 0.007008317 0.001754468 -0.007191171 -0.009227138 0.000727699 -0.016316614 -0.021978271 -0.006902950 -0.003725280 -0.004258360 -0.005350257 -0.002036442 0.000987873 0.006379081 -0.003766627 0.002296962 -0.003975548 0.003262130 -0.004165770 0.006618570 0.004186740 0.001843428 -0.007836582 0.013982270 -0.003079988 -0.001278505 0.006062359 0.001840508 0.002194516 -0.007701119 -0.007798964 0.001943315 -0.007579364 -0.005439696 -0.005738741 0.006413914 0.002273460 -0.001078856 -0.000036840 0.002301357 0.006178813 -0.005813739 -0.004395928 -0.001393408 0.006544371 0.001023424 -0.000725495 0.001314237 0.004379074 0.006161665 -0.002037632 -0.006685920 -0.002169395 0.001401945 0.007276990 -0.002377504 0.006381774 -0.000192560 0.001336342 -0.005163355 -0.004678233 -0.001553138 -0.000831695 0.005488141 -0.003735822 -0.005110641 0.000148756 0.003597658 -0.005124119 0.003227372 -0.002825616 0.003075248 -0.002981913 0.005328180 0.003439056 0.001904982 -0.005540030 0.006970212 -0.001131348 -0.000347367 0.041770017 0.009355552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -505.435017812648 -505.435042297222 -0.000024484574 -505.435042212664 0.000000084558 -505.435042340161 -0.000000127497 -505.435042348372 -0.000000008211 -505.435042349622 -0.000000001250 -505.435042349675 -0.000000000053 -505.435042349659 0.000000000017 -505.435042350 8 5.026160618204e+02 -2.768748502008e+03 9.620964276760e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 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 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 -9.914166 -9.912384 -9.908150 -9.902100 -9.901884 -9.901669 -9.898181 -9.898161 -9.890760 -9.890670 -9.879045 -9.872975 -9.872951 -0.793876 -0.761441 -0.715721 -0.671482 -0.668839 -0.609529 -0.607307 -0.561428 -0.545041 -0.524577 -0.519177 -0.475207 -0.447784 -0.431511 -0.413400 -0.396480 -0.391599 -0.381858 -0.375469 -0.367457 -0.355948 -0.333591 -0.331384 -0.319604 -0.315940 -0.314989 -0.305532 -0.299845 -0.285259 -0.282860 -0.270019 -0.252265 -0.234069 -0.220806 -0.210882 -0.034754 -0.032977 0.081028 0.082520 0.088675 0.094091 0.100068 0.105605 0.119301 0.120711 0.126480 0.133851 0.136963 0.144985 0.145415 0.157215 0.166826 0.169092 0.178697 0.179546 0.187822 0.189575 0.198755 0.204414 0.218393 0.223949 0.237463 0.238191 0.247503 0.255111 0.274280 0.276382 0.281440 0.287263 0.299222 0.301425 0.312076 0.321209 0.327030 0.336776 0.349581 0.351063 0.356955 0.362007 0.379245 0.385518 0.389863 0.404370 0.407546 0.414895 0.420606 0.422357 0.426073 0.439379 0.442631 0.450482 0.469793 0.477536 0.492232 0.493546 0.507499 0.535861 0.537197 0.589217 0.609404 0.612629 0.622183 0.644105 0.666229 0.672896 0.712607 0.721815 0.784179 0.791955 0.825995 0.865107 0.912137 0.919365 0.931337 0.941239 0.954564 0.977976 1.000285 1.018207 1.040117 1.057946 1.097075 1.101788 1.112595 1.135261 1.153876 1.158886 1.169694 1.185072 1.200060 1.215901 1.232626 1.243001 1.270485 1.302415 1.350193 1.362409 1.380900 1.384435 1.516313 22.332820 22.508344 22.563805 22.566672 22.584143 22.629026 22.647004 22.648783 22.675737 22.694816 22.705881 22.711807 22.794113 15.961261 15.957470 15.954628 15.955806 15.955447 15.956390 15.953591 15.955054 15.957627 15.955931 15.956146 15.955816 15.956521 1.412442 1.480122 1.374765 1.599746 1.599367 1.350076 1.327016 1.484836 1.374867 1.411219 1.400062 1.127800 1.161676 0.981059 1.225583 1.351571 1.193103 0.970230 0.972315 1.184907 1.143234 1.030354 1.007181 1.032794 1.121881 1.221928 1.107790 1.269919 1.255654 1.267636 1.382701 1.261898 1.410918 1.142179 1.237515 1.422211 1.382435 1.149307 1.204809 1.146567 1.271293 1.403853 1.172472 1.220070 1.057801 1.144856 1.061898 1.155648 1.133939 1.039505 1.131198 1.252308 1.082042 1.160598 0.858734 1.168278 1.097782 1.285452 1.153248 1.246291 1.315413 1.107294 1.179043 1.403901 1.424289 1.463109 1.331102 1.136285 1.091472 1.097456 1.133258 1.624956 1.631381 1.793943 1.595243 1.369781 2.061314 1.818266 1.615123 1.572994 1.956424 1.132517 1.769198 1.806182 1.901224 2.171736 2.025516 2.214377 2.047225 2.343881 2.229365 2.127254 2.374533 2.320992 2.062040 2.276664 1.635054 1.719841 1.647084 1.953835 2.302148 2.935599 2.494245 1.784568 2.010927 2.654297 2.139108 1.966435 2.459963 1.977163 3.050815 2.896786 2.953270 2.956656 3.014988 2.972977 2.956096 3.204569 2.943815 3.068183 2.801675 2.747453 2.594095 2.646827 2.687668 2.591430 2.626191 2.573482 2.674685 2.810001 2.615851 3.030841 2.683384 2.676741 2.837302 2.704116 2.991129 2.857422 2.963348 2.953280 57.411882 57.418586 57.406636 57.407661 57.401602 57.384234 57.394330 57.394613 57.393917 57.399089 57.384603 57.396854 57.384638 5.026160618204D+02 PT1429.300S 2017-07-19T06:25:11.000+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 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 0.292871 -0.625767 -0.630640 0.352138 0.423066 -0.788101 -0.801732 -0.773086 -0.419753 -0.437247 -0.259678 -0.252079 -0.246854 0.237853 0.245291 0.242398 0.237620 0.217716 0.216321 0.244656 0.226037 0.222437 0.226189 0.238621 0.212717 0.218081 0.245670 0.245081 0.229876 0.229382 0.230916 0.00000 -9.90167 -9.89818 -9.89816 -9.89076 -9.89067 -9.87904 -9.87297 -9.87295 -0.79388 -0.76144 -0.71572 -0.67148 -0.66884 -0.60953 -0.60731 -0.56143 -0.54504 -0.52458 -0.51918 -0.47521 -0.44778 -0.43151 -0.41340 -0.39648 -0.39160 -0.38186 -0.37547 -0.36746 -0.35595 -0.33359 -0.33138 -0.31960 -0.31594 -0.31499 -0.30553 -0.29984 -0.28526 -0.28286 -0.27002 -0.25227 -0.23407 -0.22081 -0.21088 -0.03475 -0.03298 0.08103 0.08252 0.08867 0.09409 0.10007 0.10560 0.11930 0.12071 0.12648 0.13385 0.13696 0.14499 0.14542 0.15722 0.16683 0.16909 0.17870 0.17955 0.18782 0.18957 0.19875 0.20441 0.21839 0.22395 0.23746 0.23819 0.24750 0.25511 0.27428 0.27638 0.28144 0.28726 0.29922 0.30142 0.31208 0.32121 0.32703 0.33678 0.34958 0.35106 0.35696 0.36201 0.37924 0.38552 0.38986 0.40437 0.40755 0.41490 0.42061 0.42236 0.42607 0.43938 0.44263 0.45048 0.46979 0.47754 0.49223 0.49355 0.50750 0.53586 0.53720 0.58922 0.60940 0.61263 0.62218 0.64411 0.66623 0.67290 0.71261 0.72181 0.78418 0.79195 0.82599 0.86511 0.91214 0.91936 0.93134 0.94124 0.95456 0.97798 1.00029 1.01821 1.04012 1.05795 1.09708 1.10179 1.11259 1.13526 1.15388 1.15889 1.16969 1.18507 1.20006 1.21590 1.23263 1.24300 1.27049 1.30241 1.35019 1.36241 1.38090 1.38443 1.51631 22.33282 22.50834 22.56381 22.56667 22.58414 22.62903 22.64700 22.64878 22.67574 22.69482 22.70588 22.71181 22.79411 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 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.17428 0.81400 0.72797 0.52186 0.86822 0.84070 0.89692 -0.03109 -0.08872 0.04751 1.17422 0.81434 0.72828 0.64177 0.94417 0.89210 0.84514 0.24450 0.19160 0.10665 1.17422 0.81434 0.72831 0.63987 0.94402 0.87381 0.86365 0.24831 0.15237 0.14671 1.17443 0.81399 0.72881 0.49918 0.84542 0.84369 0.85708 0.00063 0.00049 -0.04791 1.17440 0.81386 0.75334 0.45464 0.89570 0.78150 0.90336 -0.12756 0.15922 -0.21034 1.17426 0.81423 0.72320 0.71910 0.92501 0.87999 0.89717 0.23261 0.18224 0.19538 1.17426 0.81423 0.72402 0.70929 0.86605 0.91741 0.91983 0.15472 0.22392 0.24087 1.17426 0.81423 0.72316 0.71897 0.92493 0.91227 0.86493 0.23375 0.23206 0.14570 1.17439 0.81399 0.75150 0.56153 0.91942 0.77731 0.91562 0.05880 0.23176 0.21087 1.17439 0.81399 0.75149 0.56169 0.91911 0.78345 0.90980 0.05693 0.24711 0.19822 1.17441 0.81413 0.75405 0.52651 0.91589 0.77776 0.91162 0.03447 0.24246 0.09426 1.17441 0.81413 0.75403 0.52658 0.91617 0.77641 0.91272 0.03706 0.21809 0.11593 1.17442 0.81417 0.75457 0.53553 0.93077 0.77746 0.89467 0.14622 0.21539 -0.00209 0.51351 0.25192 0.51507 0.25226 0.51510 0.25238 0.51352 0.25157 0.51117 0.27854 0.51127 0.28166 0.51207 0.24890 0.51331 0.27246 0.51062 0.27587 0.51332 0.27207 0.51219 0.24830 0.51128 0.28177 0.51112 0.27767 0.51638 0.24227 0.51639 0.24136 0.51650 0.25944 0.51650 0.25944 0.51615 0.25701 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 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 0.228348 -0.582782 -0.585605 0.284182 0.401870 -0.743191 -0.744611 -0.744264 -0.415179 -0.416179 -0.245573 -0.245543 -0.241116 0.234573 0.232661 0.232520 0.234911 0.210296 0.207070 0.239031 0.214232 0.213510 0.214611 0.239511 0.206946 0.211209 0.241353 0.242243 0.224059 0.224065 0.226841 0.00000 -1.11056340e-01 -6.41604006e-02 -2.19874279e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2823 -0.1631 -0.0559 0.3308 -75.2981 -83.2025 -76.9114 -0.3041 -0.1032 -2.4527 3.1725 -4.7318 1.5593 -0.3041 -0.1032 -2.4527 46.9427 4.1235 5.2995 3.6830 -5.7333 -2.2724 15.5342 4.4421 -3.3327 -4.6948 -2102.3212 -679.2943 -580.8144 -53.6461 -23.8150 -12.0387 -12.8767 -24.0378 -25.6484 -493.7527 -443.4879 -211.7707 -19.7203 7.2278 -14.1906 0 -505.4350423 9.273E-9 3.806E-5 2.3587122,-3.5180054,1.1592932,-0.2261185,-0.0767533,-1.8235151 C01 [X(C13H18)] -0.1110563 -0.0641604 -0.0219874 @ -0.000132592 0.000104601 0.000044586 0.000105456 0.000027892 -0.000083725 0.000046268 -0.000044251 0.000066573 -0.000001108 -0.000109920 -0.000046635 0.000151952 -0.000053444 -0.000007051 -0.000007409 -0.000026826 -0.000021655 -0.000063375 -0.000079511 -0.000034444 0.000008423 -0.000022123 -0.000004213 -0.000023299 0.000006385 -0.000015878 0.000006160 0.000010493 0.000013700 -0.000002763 -0.000006324 -0.000034170 -0.000016871 -0.000007113 0.000019466 0.000006453 -0.000004089 0.000010231 -0.000021921 -0.000016518 0.000045026 -0.000033079 -0.000009625 0.000014639 -0.000022884 0.000015064 -0.000005567 -0.000010764 0.000009801 -0.000027258 -0.000001387 0.000007099 0.000014367 -0.000008723 0.000025687 -0.000001491 -0.000006734 0.000015099 -0.000001021 0.000028497 0.000042520 0.000021727 0.000045063 0.000045663 0.000005781 0.000019746 0.000049604 0.000024130 -0.000022275 0.000017845 0.000008059 -0.000004337 0.000011982 -0.000001706 -0.000012053 0.000016381 -0.000007378 -0.000001033 -0.000002192 0.000004442 -0.000004400 0.000002245 0.000004723 -0.000006900 -0.000010733 0.000001882 -0.000005704 -0.000002587 -0.000003732 -0.000008406 -0.000013105 -0.000003408 156.13909999999998 AuxInfo=1/0/N:6,7,8,13,11,12,9,10,2,3,5,4,1/E:(1,2,3)(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:31CCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s1;s4;s4;s4;s5;s5;s9;s10;s11s12;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000143974 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.13909999999998 0 1 AuxInfo=1/0/N:6,7,8,13,11,12,9,10,2,3,5,4,1/E:(1,2,3)(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:31CCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s1;s4;s4;s4;s5;s5;s9;s10;s11s12;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1748.inp" -scrdir="/scratch/" chk=000143974-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 000143974 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 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 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 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 (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| 0.000236 0.000063 0.049617 0.014715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.702098e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 798.6009840791 166 384 166 48 48 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 31 31 31 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 0 156.13909999999998 AuxInfo=1/0/N:6,7,8,13,11,12,9,10,2,3,5,4,1/E:(1,2,3)(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:31CCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s1;s4;s4;s4;s5;s5;s9;s10;s11s12;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.539584 0.000000 1.539455 1.539471 0.000000 1.571994 2.692797 2.690908 0.000000 1.521020 2.585825 2.585086 2.614998 0.000000 2.556199 3.440545 3.960535 1.554595 3.085190 0.000000 2.601438 3.049391 3.058699 1.553729 3.981849 2.511895 0.000000 2.553788 3.952879 3.416689 1.554697 3.097941 2.533656 2.513501 0.000000 2.559577 3.163844 3.708350 3.475068 1.419588 3.323114 4.828063 4.163217 0.000000 2.559012 3.707300 3.160674 3.473344 1.419513 4.140237 4.836882 3.330909 2.434656 0.000000 3.862314 4.499355 4.898237 4.725856 2.466475 4.472071 6.160619 5.137094 1.412805 2.818074 0.000000 3.862035 4.898038 4.496654 4.724667 2.466556 5.110532 6.167628 4.487058 2.818245 1.412851 2.442210 0.000000 4.377600 5.226649 5.225344 5.246139 2.856584 5.253101 6.738375 5.276358 2.450229 2.450133 1.414330 1.414287 0.000000 2.265601 1.094360 2.262435 3.596356 2.728744 4.098583 4.110622 4.810872 2.928744 3.842279 4.117773 4.812650 4.932351 0.000000 2.283839 1.093132 2.264867 2.887940 3.526118 3.500725 2.726119 4.308778 3.989469 4.703263 5.370291 5.921572 6.205832 1.836981 0.000000 2.282964 2.265136 1.093167 2.883804 3.524563 4.316900 2.742383 3.463326 4.703616 3.985189 5.920971 5.366300 6.203439 3.144419 2.556239 0.000000 2.266344 2.262965 1.094390 3.594581 2.728956 4.813875 4.122107 4.075650 3.844394 2.925620 4.813729 4.115018 4.931479 2.547728 3.144106 1.836595 0.000000 2.802618 3.182984 4.104400 2.207940 3.417883 1.106336 2.791051 3.509364 3.368135 4.687270 4.591700 5.634146 5.599321 3.709697 3.041757 4.515959 4.987891 0.000000 3.524698 4.401090 4.823638 2.197312 4.109015 1.106426 2.713525 2.782840 4.368390 5.026314 5.422100 5.966582 6.141436 5.135524 4.302876 4.997477 5.729780 1.789964 0.000000 2.825123 3.882769 4.352264 2.212526 2.764307 1.103898 3.493235 2.782939 2.748399 3.699630 3.663414 4.424231 4.412773 4.337573 4.185611 4.891634 5.022120 1.789343 1.786669 0.000000 2.900016 2.809961 3.280810 2.221695 4.320288 2.770345 1.104562 3.501355 4.945441 5.383555 6.339100 6.687636 7.100516 3.792073 2.129224 3.048253 4.373208 2.593150 3.049786 3.814127 0.000000 3.546699 4.120530 4.121064 2.180805 4.786932 2.725162 1.105964 2.715514 5.569092 5.569748 6.841465 6.842069 7.402201 5.157653 3.742310 3.742196 5.158425 3.130560 2.457756 3.727629 1.779297 0.000000 2.890042 3.236141 2.796765 2.223502 4.322199 3.501682 1.104707 2.785962 5.373312 4.966874 6.684316 6.361240 7.111260 4.328967 2.982637 2.119235 3.788421 3.820003 3.741533 4.384497 1.792970 1.779041 0.000000 2.819955 4.347722 3.851403 2.212168 2.775406 2.784768 3.494338 1.103941 3.732648 2.741472 4.460994 3.669357 4.438369 5.023565 4.890352 4.140951 4.302345 3.806159 3.137072 2.577782 4.382610 3.721809 3.826257 0.000000 3.523199 4.819382 4.382782 2.197762 4.117345 2.780800 2.717918 1.106434 5.044541 4.371469 5.987801 5.431133 6.158655 5.729214 4.993920 4.272689 5.116720 3.802483 2.571126 3.130313 3.738316 2.449915 3.074703 1.786716 0.000000 2.800793 4.084818 3.150223 2.207859 3.441388 3.509310 2.790893 1.106447 4.716194 3.399276 5.671802 4.631365 5.641512 4.974447 4.489506 2.986656 3.682297 4.377607 3.802707 3.806159 3.824831 3.112387 2.607819 1.789689 1.790201 0.000000 2.756755 2.973553 3.938232 3.526053 2.174718 3.088632 4.682541 4.539593 1.096487 3.428380 2.177109 3.914669 3.442206 2.674379 3.569885 4.879627 4.265528 2.784604 4.128783 2.690560 4.572219 5.407780 5.356985 4.298930 5.316584 5.186921 0.000000 2.755528 3.934879 2.967777 3.523370 2.174456 4.516653 4.698851 3.083877 3.428268 1.096507 3.914505 2.177272 3.442210 4.260896 4.876793 3.562845 2.667480 5.164498 5.296891 4.261826 5.381430 5.409377 4.606082 2.657937 4.122242 2.807785 4.333712 0.000000 4.735418 5.195438 5.802685 5.530963 3.455072 5.038098 6.917899 6.052174 2.176844 3.914189 1.096151 3.437582 2.180060 4.692923 5.971572 6.836837 5.752367 4.999172 5.940291 4.195821 6.983100 7.562818 7.529848 5.387443 6.831170 6.668771 2.503759 5.010590 0.000000 4.734949 5.801639 5.191757 5.529206 3.455134 6.022709 6.929018 5.049307 3.914362 2.176916 3.437629 1.096156 2.180084 5.750302 6.836461 5.966361 4.688681 6.630635 6.806308 5.344000 7.539511 7.563859 7.014039 4.191756 5.945880 5.039238 5.010760 2.504023 4.346710 0.000000 5.473562 6.289524 6.288157 6.308557 3.952545 6.235012 7.815564 6.259725 3.444627 3.444590 2.182986 2.182986 1.095963 5.926678 7.269355 7.266844 5.925667 6.575779 7.075386 5.325187 8.181466 8.448016 8.193982 5.352354 7.094228 6.620845 4.348752 4.348871 2.515471 2.515582 0.000000 C13H18 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 0 156.13909999999998 AuxInfo=1/0/N:6,7,8,13,11,12,9,10,2,3,5,4,1/E:(1,2,3)(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:31CCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s1;s4;s4;s4;s5;s5;s9;s10;s11s12;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3983400 0.5482258 0.5330596 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= 6555 NPrTT= 32712 LenC2= 6297 LenP2D= 21794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.75D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -505.146272281881 -505.245881025915 -0.099608744034 -505.431927618989 -0.186046593074 -505.430022126670 0.001905492320 -505.434690755305 -0.004668628635 -505.434971319343 -0.000280564038 -505.434979720213 -0.000008400870 -505.435039931086 -0.000060210873 -505.435040214654 -0.000000283568 -505.435040214328 0.000000000326 -505.435040283427 -0.000000069099 -505.435040284558 -0.000000001131 -505.435040284753 -0.000000000195 -505.435040284790 -0.000000000036 -505.435040284799 -0.000000000010 -505.435040285 15 5.026160206165e+02 -2.768748375929e+03 9.620963309486e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408265. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.90D-15 1.04D-09 XBig12= 2.26D+02 8.89D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.90D-15 1.04D-09 XBig12= 4.04D+01 1.41D+00. 93 vectors produced by pass 2 Test12= 5.90D-15 1.04D-09 XBig12= 1.35D-01 6.31D-02. 93 vectors produced by pass 3 Test12= 5.90D-15 1.04D-09 XBig12= 2.71D-05 8.32D-04. 43 vectors produced by pass 4 Test12= 5.90D-15 1.04D-09 XBig12= 8.76D-09 1.06D-05. 3 vectors produced by pass 5 Test12= 5.90D-15 1.04D-09 XBig12= 9.27D-13 1.18D-07. 1 vectors produced by pass 6 Test12= 5.90D-15 1.04D-09 XBig12= 5.40D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 419 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.222 9.878 103.817 -0.029 0.084 130.189 268.898 26.002 163.940 -0.069 0.292 259.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1676.800S 2017-07-19T06:32:43.000+02:00 -9.91416 -9.91238 -9.90815 -9.90210 -9.90189 -9.90167 -9.89819 -9.89817 -9.89076 -9.89067 -9.87904 -9.87297 -9.87295 -0.79388 -0.76144 -0.71572 -0.67149 -0.66884 -0.60953 -0.60731 -0.56143 -0.54504 -0.52458 -0.51918 -0.47520 -0.44778 -0.43151 -0.41340 -0.39648 -0.39160 -0.38186 -0.37547 -0.36746 -0.35595 -0.33359 -0.33138 -0.31961 -0.31594 -0.31499 -0.30553 -0.29985 -0.28526 -0.28286 -0.27002 -0.25227 -0.23407 -0.22081 -0.21089 -0.03476 -0.03298 0.08103 0.08252 0.08867 0.09409 0.10006 0.10561 0.11930 0.12071 0.12648 0.13385 0.13696 0.14499 0.14541 0.15721 0.16682 0.16909 0.17870 0.17954 0.18781 0.18958 0.19876 0.20439 0.21838 0.22395 0.23746 0.23818 0.24750 0.25511 0.27427 0.27638 0.28144 0.28721 0.29920 0.30142 0.31208 0.32119 0.32703 0.33675 0.34957 0.35108 0.35696 0.36200 0.37925 0.38551 0.38986 0.40437 0.40759 0.41489 0.42061 0.42235 0.42609 0.43937 0.44264 0.45047 0.46980 0.47753 0.49223 0.49351 0.50750 0.53584 0.53720 0.58922 0.60942 0.61258 0.62218 0.64408 0.66625 0.67290 0.71261 0.72181 0.78416 0.79192 0.82599 0.86511 0.91212 0.91933 0.93134 0.94123 0.95456 0.97797 1.00028 1.01822 1.04012 1.05795 1.09705 1.10178 1.11257 1.13526 1.15388 1.15889 1.16970 1.18506 1.20005 1.21590 1.23263 1.24300 1.27048 1.30241 1.35020 1.36239 1.38090 1.38443 1.51632 22.33282 22.50834 22.56380 22.56667 22.58414 22.62902 22.64700 22.64878 22.67574 22.69481 22.70588 22.71181 22.79411 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 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 0.228229 -0.582730 -0.585719 0.284407 0.401780 -0.743398 -0.744588 -0.744289 -0.415200 -0.416074 -0.245577 -0.245561 -0.241118 0.234600 0.232635 0.232561 0.234925 0.210330 0.207110 0.239071 0.214227 0.213511 0.214612 0.239519 0.206949 0.211210 0.241389 0.242239 0.224054 0.224058 0.226841 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C C C C C C C 0.228229 -0.115495 -0.118234 0.284407 0.401780 -0.086887 -0.102238 -0.086611 -0.173812 -0.173835 -0.021523 -0.021503 -0.014277 0.00000 1.13875836e-01 -6.28444163e-02 -5.57984306e-04 1.63222163e+02 9.87848518e+00 1.03816613e+02 -2.93605924e-02 8.38546327e-02 1.30189342e+02 -13.9077 -10.8931 -8.6032 -0.0010 -0.0009 -0.0008 35.9600 75.4836 93.1007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.5419 75.3249 93.0850 173.2061 187.9124 243.9819 251.3721 270.2795 278.5573 281.9500 325.9115 354.6719 364.9784 393.5021 409.5584 413.3763 504.6447 540.7350 542.1354 616.7173 640.2603 709.8237 749.3517 769.3859 809.0086 849.1532 857.1914 913.6518 913.8429 916.3318 925.4608 936.1470 936.7187 942.9967 978.9157 991.6426 993.4789 1018.1050 1023.5586 1029.3281 1056.7555 1072.4728 1084.9151 1090.6789 1164.0414 1170.8747 1183.5579 1187.9245 1214.2680 1218.9926 1270.4812 1314.6275 1315.6868 1371.9808 1373.3013 1374.8273 1400.5003 1431.4076 1443.0618 1461.4096 1462.4436 1473.2860 1478.0411 1482.1622 1483.6621 1491.8472 1500.7497 1584.8920 1610.1001 2970.6550 2973.0469 2982.3560 3060.4001 3062.1200 3070.9604 3077.5697 3082.7546 3083.8154 3098.4395 3106.1783 3117.4693 3121.7851 3135.0403 3143.5446 3160.5579 3191.0338 3206.5906 2.7223 3.4672 3.8781 2.2707 1.3313 3.6432 1.4098 1.3611 1.8039 1.6349 2.7933 2.9988 1.8527 2.3768 2.8302 2.5561 2.7537 3.0936 3.5693 6.3924 3.9610 1.6692 2.7220 1.6590 1.2388 2.0604 1.2445 3.1638 1.8888 1.7695 1.7185 1.6402 1.6477 1.2011 1.3784 4.7919 1.3862 1.4332 2.4269 1.4206 1.2336 1.4178 1.5317 1.8729 1.3017 1.0523 2.0284 1.2243 3.0341 3.0672 3.2448 1.3593 3.3835 7.1620 1.2169 1.2063 1.2118 2.2100 1.0773 1.0570 1.1017 1.0502 1.1231 1.4987 1.4944 1.0551 1.0617 6.0699 6.0901 1.0351 1.0355 1.0358 1.0999 1.0992 1.0977 1.0998 1.0983 1.0970 1.0530 1.0620 1.0843 1.0872 1.0919 1.0963 1.1015 1.1152 1.1141 0.0017 0.0116 0.0198 0.0401 0.0277 0.1278 0.0525 0.0586 0.0825 0.0766 0.1748 0.2223 0.1454 0.2168 0.2797 0.2573 0.4132 0.5330 0.6181 1.4325 0.9567 0.4955 0.9005 0.5786 0.4777 0.8753 0.5387 1.5561 0.9294 0.8754 0.8672 0.8469 0.8518 0.6293 0.7782 2.7763 0.8061 0.8753 1.4980 0.8868 0.8116 0.9608 1.0622 1.3127 1.0392 0.8500 1.6741 1.0180 2.6357 2.6853 3.0858 1.3841 3.4508 7.9430 1.3522 1.3434 1.4004 2.6680 1.3218 1.3301 1.3883 1.3431 1.4456 1.9398 1.9381 1.3835 1.4089 8.9833 9.3021 5.3822 5.3928 5.4280 6.0696 6.0724 6.0994 6.1371 6.1497 6.1466 5.9562 6.0374 6.2085 6.2425 6.3228 6.3832 6.4826 6.6905 6.7491 0.0031 0.0331 0.4554 0.0482 0.0252 0.3456 0.0216 0.0739 0.1518 0.3717 0.0628 0.0483 0.1695 0.0378 0.0014 1.0979 2.0405 15.3123 1.5777 0.0044 1.5227 58.9325 2.4067 30.0495 8.0501 1.1458 0.0769 7.6783 0.8772 0.1217 3.8933 4.1757 3.9282 0.0150 0.0029 0.0144 0.2714 1.1077 13.7850 0.7028 22.8434 11.1170 1.5202 11.2242 0.0078 0.0033 27.6524 3.1844 4.5179 4.4769 12.8958 0.8491 4.2714 0.6691 14.8623 22.5779 20.3864 7.8545 3.6905 0.7695 8.3714 2.5129 12.0835 10.8862 11.9108 15.6326 22.0915 1.4273 7.3552 37.3811 21.6677 34.4822 8.5078 12.8874 93.8785 0.2772 58.8706 30.3680 28.8792 11.5947 4.5991 0.0390 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