Gaussian 09 GINC-KIMIK2024 CBGUSER 000296337 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.1411999999999 0 1 AuxInfo=1/0/N:9,10,6,7,12,13,14,15,4,5,11,8,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,15.1/rA:33O1NN2CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s1s2;s6;s7;s8;s11;s11;s3s12;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14038.inp" -scrdir="/scratch/" chk=000296337.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 000296337 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 16 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 8 4 5 8 14 15 6 16 17 7 18 19 9 20 21 10 22 23 11 24 25 26 27 28 29 12 13 14 30 15 31 32 33 1.2216 1.4895 1.4835 1.3932 1.3579 1.3585 1.5383 1.1183 1.1103 1.5395 1.113 1.1135 1.525 1.1065 1.1095 1.5245 1.1078 1.1082 1.5068 1.0973 1.0957 1.0967 1.0968 1.0962 1.0971 1.398 1.3988 1.4057 1.0883 1.405 1.0881 1.0968 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 14 2 2 2 6 6 16 2 2 2 7 7 18 4 4 4 9 9 20 5 5 5 10 10 22 1 1 2 6 6 6 24 24 25 7 7 7 27 27 28 8 8 12 11 11 14 11 11 15 3 3 12 3 3 13 2 2 2 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 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 5 8 8 15 6 16 17 16 17 17 7 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 2 11 11 24 25 26 25 26 26 27 28 29 28 29 29 12 13 13 14 30 30 15 31 31 12 32 32 13 33 33 117.3398 118.9807 123.6135 118.1078 110.9711 108.6972 109.312 109.7479 110.9406 107.0667 111.4044 109.9212 108.9164 110.1971 110.19 106.0642 110.8532 110.4898 109.4497 110.121 109.9702 105.8351 110.9639 110.0958 109.9151 110.1144 110.021 105.5961 120.9528 121.8486 117.1979 111.6236 112.0097 111.0134 107.5403 107.0541 107.3481 111.8571 111.9676 111.002 107.5341 107.0696 107.1447 119.9219 120.1051 119.9151 118.1711 121.0692 120.7515 118.1848 121.0404 120.7689 122.8158 116.0301 121.154 122.8017 116.0105 121.1878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 15 15 14 14 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 2 2 8 8 13 13 8 8 12 12 11 11 30 30 11 11 31 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 14 14 15 15 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 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 16 17 6 16 17 7 18 19 7 18 19 1 11 1 11 12 32 13 33 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 12 13 12 13 14 30 14 30 15 31 15 31 3 32 3 32 3 33 3 33 83.7726 -155.4486 -38.9034 -99.0729 21.7059 138.2511 88.8362 -148.7189 -32.9128 -88.1747 34.2702 150.0764 0.2316 179.92 177.1962 -3.1154 -0.4904 179.3888 0.5866 -179.3331 -178.2593 -55.8933 60.2671 61.5847 -176.0494 -59.8889 -56.531 65.835 -178.0046 -178.4139 -56.2512 59.6642 59.3002 -178.5371 -62.6218 -57.4066 64.7561 -179.3286 -59.9338 60.7241 -179.289 177.4858 -61.8563 58.1306 61.2333 -178.1087 -58.1218 -60.4006 60.3848 -179.9233 177.4476 -61.7671 57.9249 61.4595 -177.7552 -58.0632 -83.6247 93.6045 96.6898 -86.0809 177.7213 -1.2458 0.4868 -178.4804 -177.628 1.4915 -0.3986 178.7209 -0.0385 -179.9116 178.9321 -0.9411 -0.1491 179.7665 -179.2711 0.6445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7402 LenP2D= 24467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.56D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00203 0.00236 0.00256 0.00430 0.00435 0.00506 0.00985 0.01772 0.01853 0.02043 0.02067 0.02102 0.02131 0.02188 0.02425 0.02655 0.03582 0.03658 0.04135 0.04261 0.04817 0.04907 0.04952 0.05405 0.05440 0.05502 0.05546 0.05554 0.05585 0.07859 0.08181 0.09005 0.09428 0.11761 0.12133 0.12481 0.12857 0.14424 0.15932 0.15946 0.15984 0.15999 0.16007 0.16014 0.16052 0.16290 0.16308 0.17764 0.21229 0.21713 0.22025 0.22305 0.22802 0.22941 0.23357 0.24098 0.25707 0.28056 0.28608 0.28897 0.29862 0.30343 0.30933 0.31806 0.32353 0.32407 0.32605 0.32709 0.32816 0.32825 0.32986 0.33968 0.34001 0.34037 0.34049 0.34062 0.34079 0.34157 0.34385 0.34610 0.34881 0.35111 0.40120 0.40759 0.41090 0.43950 0.45726 0.46686 0.50867 0.52582 0.53623 0.68725 RFO step: Lambda=-2.68093854D-08. 1 2 0.00070471 0.00000034 0.00000021 0.00000004 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 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 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 2.41160 2.80844 2.80157 2.62356 2.58556 2.58238 2.92168 2.08792 2.09017 2.92699 2.08190 2.09343 2.91628 2.09444 2.08932 2.91685 2.09278 2.09246 2.86040 2.08981 2.09146 2.08750 2.09023 2.09090 2.08707 2.67692 2.67974 2.66861 2.06769 2.67070 2.07013 2.07063 2.07108 2.04566 2.04583 2.17996 2.03748 1.95926 1.89127 1.88836 1.90737 1.92458 1.89153 1.97382 1.91553 1.88705 1.90116 1.91441 1.86901 1.94987 1.91020 1.89123 1.92008 1.92016 1.87037 1.94851 1.91413 1.89777 1.91765 1.92183 1.86184 2.12885 2.07797 2.07619 1.93704 1.94448 1.93800 1.88192 1.87953 1.88017 1.94097 1.94191 1.93796 1.88109 1.87927 1.87986 2.08189 2.13919 2.05627 2.07881 2.09705 2.10715 2.07775 2.11160 2.09342 2.15762 2.01902 2.10651 2.15795 2.01973 2.10550 1.78232 -2.39276 -0.34538 -1.51514 0.59296 2.64035 1.37145 -2.78495 -0.75190 -1.60101 0.52578 2.55883 -0.06088 3.05969 2.91156 -0.25106 -0.00331 3.13022 0.02036 -3.11913 -3.11738 -0.98644 1.04767 1.06702 -3.08523 -1.05111 -1.01045 1.12049 -3.12858 -3.08435 -0.95468 1.07509 1.06401 -3.08951 -1.05974 -0.97646 1.15321 -3.10021 -1.03947 1.05790 -3.12949 3.11847 -1.06735 1.02844 1.06183 -3.12399 -1.02820 -1.03865 1.05859 -3.13093 3.11690 -1.06905 1.02461 1.07114 -3.11481 -1.02115 -0.93106 2.09215 2.23094 -1.02904 3.05981 -0.06232 0.03100 -3.09114 -3.04026 0.07029 -0.01540 3.09514 -0.02256 3.12748 3.09946 -0.03369 -0.01100 3.12839 -3.12188 0.01751 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 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 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00003 -0.00003 -0.00002 0.00004 -0.00003 0.00005 -0.00004 0.00002 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00003 -0.00002 0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00036 -0.00041 -0.00037 -0.00061 -0.00066 -0.00062 0.00059 0.00062 0.00062 0.00085 0.00089 0.00089 0.00021 0.00026 -0.00005 -0.00001 0.00002 0.00001 -0.00003 -0.00004 -0.00001 -0.00004 0.00000 0.00004 0.00001 0.00006 0.00003 0.00000 0.00004 -0.00008 -0.00007 -0.00005 -0.00013 -0.00012 -0.00010 -0.00014 -0.00014 -0.00011 0.00008 0.00005 0.00005 0.00008 0.00005 0.00004 0.00007 0.00005 0.00004 0.00009 0.00007 0.00009 0.00011 0.00009 0.00011 0.00006 0.00005 0.00006 -0.00009 0.00005 -0.00013 0.00000 0.00005 0.00008 -0.00008 -0.00005 -0.00007 -0.00011 0.00007 0.00002 0.00003 0.00004 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00004 0.00001 0.00002 0.00004 0.00007 0.00002 0.00001 0.00010 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00005 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00006 0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00011 0.00013 0.00006 -0.00008 -0.00004 -0.00009 0.00002 0.00006 -0.00005 0.00010 -0.00015 0.00008 -0.00001 0.00003 0.00005 0.00000 -0.00006 0.00001 -0.00002 -0.00003 0.00002 0.00009 0.00000 -0.00006 0.00001 0.00002 -0.00002 0.00006 0.00002 -0.00010 0.00008 0.00001 -0.00003 -0.00005 0.00003 0.00002 0.00002 -0.00003 0.00000 -0.00005 -0.00001 0.00004 0.00005 0.00020 -0.00017 -0.00007 0.00003 0.00004 -0.00007 0.00005 -0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00002 0.00002 -0.00003 -0.00082 -0.00083 -0.00074 -0.00026 -0.00027 -0.00019 0.00048 0.00048 0.00052 -0.00013 -0.00013 -0.00009 -0.00072 -0.00047 -0.00013 0.00012 -0.00016 0.00004 0.00021 0.00007 -0.00038 -0.00045 -0.00035 -0.00028 -0.00035 -0.00025 -0.00041 -0.00048 -0.00038 0.00018 0.00016 0.00020 0.00016 0.00014 0.00017 0.00011 0.00009 0.00012 0.00010 0.00014 0.00010 0.00015 0.00018 0.00015 0.00005 0.00008 0.00005 -0.00011 -0.00014 -0.00011 -0.00005 -0.00007 -0.00005 -0.00012 -0.00014 -0.00012 0.00083 0.00044 0.00058 0.00020 -0.00023 -0.00045 0.00014 -0.00008 0.00027 0.00040 -0.00009 0.00004 -0.00002 -0.00022 0.00021 0.00000 -0.00009 0.00006 -0.00022 -0.00007 -0.00004 -0.00001 0.00006 0.00007 0.00002 0.00001 0.00010 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00007 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00006 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00012 0.00013 0.00004 -0.00009 -0.00002 -0.00012 0.00005 0.00003 -0.00007 0.00014 -0.00018 0.00013 -0.00005 0.00004 0.00006 0.00000 -0.00009 0.00004 -0.00001 -0.00005 0.00001 0.00010 0.00001 -0.00010 -0.00001 0.00004 -0.00004 0.00010 0.00002 -0.00010 0.00009 0.00000 -0.00007 -0.00006 0.00004 0.00005 0.00004 -0.00005 0.00000 -0.00006 0.00000 0.00006 0.00007 0.00022 -0.00016 -0.00009 0.00004 0.00004 -0.00008 0.00006 0.00000 -0.00006 0.00005 0.00001 -0.00006 0.00002 0.00003 -0.00006 -0.00118 -0.00124 -0.00112 -0.00088 -0.00093 -0.00081 0.00106 0.00110 0.00114 0.00073 0.00076 0.00080 -0.00050 -0.00021 -0.00019 0.00011 -0.00014 0.00005 0.00018 0.00003 -0.00039 -0.00048 -0.00034 -0.00024 -0.00034 -0.00019 -0.00038 -0.00048 -0.00034 0.00010 0.00010 0.00015 0.00002 0.00001 0.00007 -0.00004 -0.00004 0.00001 0.00018 0.00019 0.00015 0.00022 0.00023 0.00019 0.00012 0.00012 0.00009 -0.00003 -0.00007 -0.00003 0.00006 0.00002 0.00006 -0.00006 -0.00010 -0.00006 0.00074 0.00049 0.00045 0.00020 -0.00018 -0.00038 0.00007 -0.00013 0.00020 0.00029 -0.00003 0.00006 0.00002 -0.00018 0.00022 0.00002 -0.00010 0.00006 -0.00019 -0.00003 2.41156 2.80844 2.80163 2.62362 2.58558 2.58239 2.92179 2.08789 2.09018 2.92700 2.08188 2.09343 2.91636 2.09441 2.08932 2.91685 2.09277 2.09246 2.86040 2.08980 2.09146 2.08749 2.09023 2.09090 2.08704 2.67686 2.67978 2.66861 2.06768 2.67068 2.07013 2.07063 2.07109 2.04553 2.04596 2.18000 2.03738 1.95924 1.89114 1.88841 1.90740 1.92451 1.89166 1.97364 1.91566 1.88699 1.90121 1.91447 1.86901 1.94979 1.91024 1.89121 1.92003 1.92017 1.87047 1.94852 1.91404 1.89776 1.91769 1.92179 1.86193 2.12887 2.07786 2.07627 1.93704 1.94442 1.93794 1.88196 1.87958 1.88021 1.94092 1.94191 1.93790 1.88109 1.87933 1.87993 2.08211 2.13904 2.05619 2.07886 2.09710 2.10707 2.07781 2.11160 2.09336 2.15768 2.01903 2.10645 2.15798 2.01976 2.10545 1.78114 -2.39400 -0.34649 -1.51601 0.59203 2.63954 1.37252 -2.78385 -0.75076 -1.60028 0.52653 2.55963 -0.06138 3.05948 2.91138 -0.25095 -0.00345 3.13027 0.02054 -3.11909 -3.11777 -0.98692 1.04733 1.06678 -3.08556 -1.05131 -1.01083 1.12001 -3.12892 -3.08424 -0.95458 1.07524 1.06403 -3.08949 -1.05967 -0.97650 1.15316 -3.10020 -1.03929 1.05809 -3.12934 3.11869 -1.06712 1.02863 1.06195 -3.12387 -1.02811 -1.03867 1.05853 -3.13096 3.11696 -1.06903 1.02467 1.07108 -3.11491 -1.02120 -0.93032 2.09264 2.23139 -1.02884 3.05963 -0.06270 0.03107 -3.09127 -3.04006 0.07058 -0.01543 3.09520 -0.02254 3.12730 3.09968 -0.03367 -0.01110 3.12844 -3.12207 0.01748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.002844 0.000705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.086604e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 8 4 5 8 14 15 6 16 17 7 18 19 9 20 21 10 22 23 11 24 25 26 27 28 29 12 13 14 30 15 31 32 33 1.2762 1.4862 1.4825 1.3883 1.3682 1.3665 1.5461 1.1049 1.1061 1.5489 1.1017 1.1078 1.5432 1.1083 1.1056 1.5435 1.1075 1.1073 1.5137 1.1059 1.1068 1.1047 1.1061 1.1065 1.1044 1.4166 1.4181 1.4122 1.0942 1.4133 1.0955 1.0957 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 14 2 2 2 6 6 16 2 2 2 7 7 18 4 4 4 9 9 20 5 5 5 10 10 22 1 1 2 6 6 6 24 24 25 7 7 7 27 27 28 8 8 12 11 11 14 11 11 15 3 3 12 3 3 13 2 2 2 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 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 5 8 8 15 6 16 17 16 17 17 7 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 2 11 11 24 25 26 25 26 26 27 28 29 28 29 29 12 13 13 14 30 30 15 31 31 12 32 32 13 33 33 117.2075 117.2176 124.9023 116.7388 112.2574 108.3616 108.1952 109.2842 110.2701 108.3765 113.0914 109.7518 108.1197 108.9287 109.6877 107.0862 111.7196 109.4464 108.3593 110.0126 110.0169 107.1642 111.6414 109.6718 108.7341 109.8732 110.1128 106.6754 121.9739 119.0587 118.9566 110.9843 111.4106 111.0392 107.8261 107.689 107.7257 111.2095 111.2632 111.037 107.7785 107.6743 107.7082 119.2836 122.5668 117.8158 119.1072 120.1524 120.7309 119.0465 120.9856 119.944 123.6227 115.6814 120.6943 123.6416 115.7219 120.6364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 15 15 14 14 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 2 2 8 8 13 13 8 8 12 12 11 11 30 30 11 11 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 14 14 15 15 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 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 16 17 6 16 17 7 18 19 7 18 19 1 11 1 11 12 32 13 33 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 12 13 12 13 14 30 14 30 15 31 15 31 3 32 3 32 3 33 3 102.1196 -137.0951 -19.7886 -86.8111 33.9742 151.2807 78.5784 -159.5658 -43.0807 -91.731 30.1248 146.61 -3.4881 175.3071 166.8203 -14.3844 -0.1896 179.3486 1.1668 -178.7127 -178.6127 -56.5189 60.0273 61.1355 -176.7706 -60.2245 -57.8945 64.1993 -179.2545 -176.72 -54.699 61.598 60.9634 -177.0156 -60.7185 -55.947 66.0739 -177.629 -59.5571 60.6132 -179.3066 178.675 -61.1548 58.9255 60.8382 -178.9916 -58.9113 -59.51 60.653 -179.3891 178.5851 -61.2519 58.706 61.3718 -178.4652 -58.5074 -53.3457 119.8713 127.8235 -58.9595 175.3143 -3.5709 1.7762 -177.109 -174.1939 4.0273 -0.8826 177.3386 -1.2926 179.1914 177.586 -1.93 -0.6303 179.2435 -178.8704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:9,10,6,7,12,13,14,15,4,5,11,8,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,15.1/rA:33O1NN2CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s1s2;s6;s7;s8;s11;s11;s3s12;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276818 0.000000 5.041192 5.122349 0.000000 2.755020 1.489463 6.580593 0.000000 3.645567 1.483468 4.975989 2.539438 0.000000 3.561618 2.495003 7.301069 1.538329 3.285549 0.000000 4.395041 2.497572 5.249245 3.343289 1.539547 4.439858 0.000000 1.221568 1.393199 4.309234 2.484021 2.535736 3.387080 3.350802 0.000000 4.648286 3.842104 8.782805 2.522341 4.614769 1.524983 5.554812 4.708512 0.000000 5.830697 3.842253 5.717605 4.656603 2.524634 5.521633 1.524506 4.711251 6.598694 0.000000 2.388517 2.475935 2.803075 3.853043 2.905844 4.666869 3.536474 1.506752 6.088100 4.619851 0.000000 3.221917 3.379962 2.426667 4.715257 3.596503 5.779866 3.643048 2.515201 7.128938 4.622124 1.398016 0.000000 3.292201 3.300000 2.426373 4.656474 3.484072 5.090146 4.393916 2.518223 6.582953 5.202496 1.398839 2.421111 0.000000 4.490218 4.624324 1.357908 6.031474 4.581287 6.997006 4.562639 3.793303 8.405763 5.200731 2.405389 1.405674 2.759416 0.000000 4.538131 4.568476 1.358465 5.987245 4.497631 6.460809 5.160770 3.794819 7.965504 5.705209 2.405662 2.759785 1.404972 2.329701 0.000000 2.340370 2.130002 6.846705 1.118267 3.434371 2.186200 4.051696 2.563959 2.785311 5.482112 4.052524 4.810294 4.991032 6.191073 6.326803 0.000000 3.677999 2.131960 7.152177 1.110348 2.669587 2.195510 3.050268 3.301281 2.759865 4.251827 4.539757 5.198118 5.429755 6.501300 6.681092 1.792265 0.000000 3.913373 2.136511 4.165069 3.420246 1.113026 3.947401 2.189119 2.715195 5.389873 2.774273 2.543853 3.302045 2.739491 4.022596 3.594216 4.251429 3.731344 0.000000 4.371256 2.124014 5.917844 2.629343 1.113456 2.952311 2.189352 3.378742 4.156281 2.759215 3.901761 4.696044 4.281611 5.638672 5.312516 3.703991 2.589258 1.778898 0.000000 4.255532 2.727156 7.259279 2.186906 3.007510 1.106533 4.265389 3.797875 2.170475 5.090214 4.839895 5.977759 5.075849 7.078679 6.365285 3.108855 2.581421 3.559543 2.365510 0.000000 3.201677 2.746519 7.012544 2.175825 3.723119 1.109540 5.027590 3.214388 2.170810 6.155358 4.433092 5.674189 4.674089 6.833092 6.060354 2.514274 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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 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 32 H 1S 2S 33 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 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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 1.13243 0.85925 0.96977 0.84561 1.28767 1.07938 1.04468 0.41025 0.26981 0.32754 1.15924 0.83105 0.82331 0.69495 0.95130 1.00553 1.10846 0.07787 0.14320 0.33797 1.15976 0.83036 0.89285 0.72772 1.15611 0.84480 0.92442 0.28563 0.20874 -0.03580 1.17434 0.81423 0.73349 0.63795 0.75839 0.94709 0.92022 0.03140 0.17665 0.14725 1.17434 0.81419 0.73288 0.64623 0.94834 0.79920 0.87922 0.19813 0.03762 0.12503 1.17429 0.81428 0.72769 0.59103 0.86888 0.91533 0.87844 0.06038 0.18639 0.13048 1.17428 0.81425 0.72705 0.59844 0.92128 0.85994 0.88287 0.17944 0.04402 0.14081 1.17442 0.81395 0.78786 0.24679 0.90506 0.83836 0.79210 0.11612 0.09460 0.15908 1.17421 0.81437 0.72542 0.67560 0.87465 0.92396 0.92437 0.13105 0.22296 0.22561 1.17421 0.81437 0.72533 0.67548 0.92346 0.88886 0.91192 0.22191 0.15588 0.20023 1.17434 0.81383 0.76344 0.38267 0.91405 0.79451 0.90491 -0.08836 0.12263 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0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:9,10,6,7,12,13,14,15,4,5,11,8,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,15.1/rA:33O1NN2CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s1s2;s6;s7;s8;s11;s11;s3s12;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330757 0.000000 5.060729 5.241316 0.000000 2.755182 1.486164 6.668158 0.000000 3.700712 1.482524 5.222463 2.534029 0.000000 3.394055 2.517874 7.288191 1.546087 3.484021 0.000000 4.446512 2.529458 5.807463 3.271282 1.548898 4.556266 0.000000 1.276164 1.388327 4.370701 2.454283 2.545718 3.271340 3.426966 0.000000 4.512682 3.882372 8.793270 2.556926 4.781797 1.543231 5.612598 4.634823 0.000000 5.914909 3.887521 6.379254 4.617060 2.558316 5.728703 1.543529 4.805313 6.740212 0.000000 2.407533 2.500690 2.860675 3.851596 2.988357 4.578546 3.804852 1.513660 6.033674 4.905393 0.000000 3.018906 3.623525 2.450711 4.889826 4.043145 5.788817 4.436848 2.528914 7.159922 5.484657 1.416563 0.000000 3.520247 3.178695 2.450432 4.558378 3.291767 4.967709 4.372150 2.571549 6.502415 5.159503 1.418059 2.427395 0.000000 4.345945 4.839216 1.368217 6.192888 5.013249 7.007712 5.383839 3.820993 8.437212 6.164099 2.438659 1.412167 2.765557 0.000000 4.690135 4.533809 1.366537 5.948347 4.464833 6.374715 5.345329 3.848435 7.909935 5.904287 2.440142 2.765363 1.413273 2.328498 0.000000 2.388595 2.112808 6.914374 1.104878 3.342737 2.177026 3.808762 2.563889 2.803598 5.272654 4.059409 4.864316 5.016329 6.248762 6.364369 0.000000 3.749214 2.111550 7.313682 1.106069 2.555826 2.190588 2.917824 3.314734 2.793323 4.102915 4.586821 5.570549 5.249824 6.843321 6.601224 1.792954 0.000000 3.979741 2.124977 4.341453 3.437060 1.101692 4.202508 2.172532 2.710640 5.620766 2.796654 2.566872 3.620457 2.504734 4.343709 3.520667 4.198697 3.622162 0.000000 4.422151 2.108704 6.063710 2.665604 1.107795 3.254114 2.186874 3.358370 4.433202 2.770792 3.906169 5.073845 3.965478 5.999597 5.146259 3.678206 2.462371 1.777103 0.000000 4.089249 2.745632 7.256611 2.181689 3.296344 1.108332 4.530192 3.670487 2.186472 5.471405 4.742801 6.071444 4.836359 7.167537 6.202267 3.091035 2.550867 3.900160 2.777398 0.000000 2.911792 2.754789 6.891303 2.165549 3.942161 1.105618 5.134996 3.031434 2.184497 6.382998 4.265351 5.451832 4.627529 6.629261 5.994972 2.491163 3.089034 4.458266 3.901151 1.781584 0.000000 4.570788 2.751251 6.743333 2.968067 2.186412 4.338256 1.107450 3.774116 5.135348 2.184286 4.491723 5.113544 5.210438 6.201708 6.289619 3.381759 2.342160 3.088397 2.561201 4.458064 5.054998 0.000000 4.195149 2.789095 5.242941 3.710064 2.174127 5.102939 1.107280 3.248702 6.210223 2.187230 3.410803 3.711446 4.194373 4.636183 5.027869 3.996617 3.571958 2.496572 3.092123 5.227602 5.513046 1.776587 0.000000 4.353422 4.205915 9.040409 2.816642 5.291759 2.197011 5.973449 4.746926 1.105879 7.232074 6.224329 7.200266 6.885772 8.537601 8.283820 2.610861 3.143812 6.158215 5.133659 3.110690 2.543962 5.408025 6.423557 0.000000 5.222010 4.204886 9.330127 2.831899 4.833328 2.203057 5.463491 5.185200 1.106755 6.442009 6.568190 7.687386 7.035831 8.969764 8.443374 3.190910 2.615451 5.771833 4.343782 2.554150 3.112904 4.853809 6.182574 1.788083 0.000000 5.218026 4.705395 9.351873 3.521007 5.575502 2.196782 6.545713 5.375237 1.104656 7.604518 6.694394 7.881962 7.006242 9.101411 8.384637 3.810015 3.813807 6.314897 5.128916 2.533259 2.531874 6.140937 7.174103 1.784827 1.785953 0.000000 6.149004 4.219628 5.726723 5.205957 2.820355 6.224945 2.200290 4.948457 7.387897 1.106102 4.715805 5.239154 4.742785 5.686597 5.269268 5.896397 4.868042 2.607270 3.116050 5.880094 6.753211 3.111026 2.553447 7.922327 7.194256 8.188830 0.000000 6.411144 4.193775 7.133634 4.701650 2.830409 5.610241 2.201235 5.309212 6.503498 1.106455 5.552071 6.315615 5.666350 7.028574 6.491123 5.494104 4.046350 3.182695 2.587765 5.203064 6.381241 2.550128 3.113836 7.116993 6.082008 7.293828 1.787478 0.000000 6.585875 4.715045 7.023386 5.339201 3.522721 6.566469 2.196846 5.561078 7.467056 1.104428 5.664318 6.040846 6.050606 6.690117 6.714673 5.855609 4.734016 3.803539 3.794565 6.403216 7.251858 2.529416 2.531748 7.869034 7.093831 8.390081 1.784656 1.785327 0.000000 2.890094 3.840335 3.430859 4.899765 4.424355 5.943503 4.569981 2.733167 7.177323 5.745189 2.181963 1.094174 3.426976 2.184171 3.858527 4.645464 5.551534 4.238994 5.494399 6.396035 5.637397 5.061745 3.721134 7.062525 7.688329 7.975475 5.663755 6.626326 6.160730 0.000000 3.786057 3.068353 3.426012 4.303912 3.124279 4.431196 4.464086 2.818028 5.966078 5.181066 2.193266 3.433376 1.095464 3.859845 2.177831 4.941416 4.973203 2.399326 3.507509 4.109260 4.126124 5.244719 4.554822 6.491375 6.488643 6.358378 4.817546 5.478373 6.181100 4.353448 0.000000 5.093185 5.756953 2.090942 7.061025 5.932726 7.956748 6.111544 4.710398 9.341275 6.848957 3.439520 2.185074 3.860805 1.095728 3.303931 7.010541 7.683879 5.308225 6.958868 8.180680 7.574054 6.890572 5.243243 9.362959 9.867781 10.040496 6.368733 7.788563 7.240848 2.530819 4.954536 0.000000 5.610986 5.293588 2.090114 6.673716 5.091268 6.936021 6.056004 4.749350 8.472543 6.433045 3.441069 3.860748 2.185658 3.304698 1.095971 7.193862 7.295926 4.076379 5.605632 6.617023 6.555567 7.036460 5.859755 8.942918 8.996549 8.849067 5.697676 6.909329 7.289233 4.953324 2.518633 4.173352 0.000000 0.7845553 0.3541918 0.2841577 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7375 LenP2D= 24225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.49D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -651.599098367347 -651.535759768277 0.063338599070 -651.768650823632 -0.232891055354 -651.669008543788 0.099642279844 -651.896508591221 -0.227500047434 -651.924727927862 -0.028219336640 -651.925445108318 -0.000717180457 -651.925780248459 -0.000335140140 -651.925815188366 -0.000034939907 -651.925817772995 -0.000002584629 -651.925738750280 0.000079022714 -651.925738305363 0.000000444917 -651.925739102345 -0.000000796982 -651.925739150088 -0.000000047743 -651.925739188956 -0.000000038868 -651.925739193259 -0.000000004304 -651.925739193423 -0.000000000163 -651.925739193452 -0.000000000029 -651.925739193 18 6.490888892704e+02 -3.498316441130e+03 1.206423353639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19228877e+00 -1.26957994e+00 5.58240259e-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 8 7 7 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 -0.012902939 0.061079399 -0.038996539 -0.001387037 -0.005916796 0.003634755 0.011916740 -0.001898434 0.002961950 0.006863020 0.003851562 -0.004549386 0.000987820 0.004623027 -0.000403903 0.002875663 0.003314342 0.001628595 -0.000229967 0.000186566 -0.002566574 0.002147495 -0.050874548 0.031835577 -0.005602057 0.003354496 0.002518054 0.002044884 -0.007232348 -0.001494516 -0.016016722 -0.000106593 -0.001753216 0.006733439 -0.003305086 -0.005497054 0.004312645 0.003104499 0.007057812 0.003341657 -0.001947357 -0.003954949 0.002490328 0.001970540 0.004674794 0.002620812 -0.004433198 0.007455170 0.001482203 0.000320843 0.002334688 -0.003296327 -0.000845320 -0.004139609 0.001962751 0.001192171 -0.003623978 0.000080501 -0.002223675 0.000047808 0.000246878 -0.001657432 -0.002477184 -0.001402838 0.000819673 0.001142742 -0.000327129 0.001010492 0.002430950 0.000326269 0.003181180 -0.004744418 -0.002454814 -0.006535024 -0.001490103 -0.003145532 0.002147561 0.004279736 0.004843984 0.001643725 0.003466438 -0.005459032 -0.001052507 0.003857753 0.001023273 -0.004283221 -0.003113268 -0.001208330 -0.001264060 -0.003795005 -0.002476336 0.001823680 0.003227588 -0.000289273 0.000185472 0.000451817 -0.000102029 -0.000233628 -0.000406521 0.061079399 0.010242613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -651.933390957128 -651.933407926191 -0.000016969064 -651.933407796495 0.000000129696 -651.933407971738 -0.000000175243 -651.933407994545 -0.000000022807 -651.933407997618 -0.000000003072 -651.933407997888 -0.000000000270 -651.933407997902 -0.000000000014 -651.933407997895 0.000000000007 -651.933407998 9 6.486281647058e+02 -3.471608155124e+03 1.193362194330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 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 -18.734582 -14.038442 -14.004550 -10.003031 -9.944878 -9.943509 -9.942105 -9.941891 -9.932514 -9.927222 -9.923620 -9.908835 -9.898754 -9.897122 -9.888641 -0.947708 -0.869474 -0.858569 -0.750039 -0.724585 -0.705346 -0.699674 -0.638200 -0.635308 -0.585375 -0.578865 -0.551998 -0.543096 -0.505181 -0.482420 -0.445056 -0.444449 -0.435079 -0.420783 -0.411048 -0.400467 -0.394515 -0.390190 -0.375564 -0.362183 -0.357837 -0.353369 -0.343642 -0.338935 -0.331421 -0.326212 -0.315636 -0.314270 -0.306384 -0.302051 -0.291597 -0.264079 -0.247480 -0.210901 -0.208081 -0.200714 -0.079088 -0.057058 -0.019093 0.067413 0.068751 0.073363 0.079786 0.087283 0.097498 0.102342 0.115862 0.122166 0.127604 0.129457 0.142100 0.144568 0.147724 0.151425 0.158899 0.162357 0.169680 0.173655 0.175190 0.175840 0.185943 0.192185 0.196953 0.203289 0.207556 0.215518 0.222617 0.240845 0.250499 0.259619 0.263220 0.269451 0.272171 0.275683 0.281071 0.285808 0.292498 0.304040 0.312747 0.316048 0.320449 0.325652 0.333188 0.349270 0.353339 0.364879 0.375762 0.384749 0.387646 0.396987 0.400332 0.414932 0.421624 0.429820 0.433551 0.441754 0.456174 0.465470 0.479920 0.493585 0.509235 0.517349 0.534721 0.542938 0.575892 0.590997 0.619774 0.624903 0.631523 0.665315 0.671265 0.697551 0.713396 0.761833 0.808296 0.819732 0.842462 0.857767 0.862577 0.880167 0.882978 0.913022 0.922695 0.931497 0.956781 0.972705 0.983241 0.994607 1.012515 1.036012 1.045123 1.062708 1.068592 1.080067 1.097896 1.103327 1.111866 1.133860 1.158811 1.167133 1.188230 1.208141 1.230564 1.255983 1.293162 1.322989 1.356603 1.459414 1.490578 1.504351 1.716015 22.317111 22.480839 22.503384 22.510869 22.522285 22.590573 22.595201 22.612752 22.644540 22.659206 22.665481 22.715466 31.502855 31.505822 41.566266 29.117591 22.046361 22.046766 15.956362 15.958195 15.955646 15.953881 15.955652 15.958177 15.953846 15.953947 15.958359 15.958378 15.957718 15.957758 2.398019 1.832990 2.073297 1.713707 1.406580 1.454809 1.660844 1.454138 1.626985 1.613012 1.572098 1.359169 1.380114 1.284276 1.241211 1.419471 1.285949 1.289225 1.174582 1.002001 1.164062 1.442221 1.214871 1.080680 1.176652 1.501461 1.247338 1.385998 1.342469 1.411847 1.349899 1.484251 1.319993 1.189766 1.122657 1.082735 1.456019 1.171939 2.032821 2.024036 2.181250 1.759304 1.434479 2.145034 1.553267 1.422973 1.029397 1.121864 1.183039 1.340534 1.242475 1.323463 1.207506 1.170187 1.181133 1.339927 1.274663 1.241138 1.384619 1.152847 1.048531 1.167391 1.407849 1.014146 1.105688 1.282980 1.254808 1.206349 1.234718 1.479868 1.521361 1.386798 1.259897 1.794411 1.407078 1.655972 1.302963 1.248229 1.014018 1.474444 1.381446 1.420554 1.652258 1.657704 1.722661 1.316726 1.595471 1.272960 1.793059 1.725933 2.125213 1.553044 2.042956 1.615211 2.394823 1.828866 2.350724 2.700105 1.897306 2.517773 2.520099 2.139330 2.247256 1.893665 2.443378 2.262404 2.297252 2.269245 1.979012 2.842920 2.530941 2.362715 2.216226 2.199107 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6PZ 3 N 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 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 32 H 1S 2S 33 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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|32 H 1S|2S|33 H 1S|2S 1.13253 0.85917 0.97225 0.87291 1.28303 1.06370 1.02368 0.42529 0.31131 0.32300 1.15923 0.83105 0.82174 0.70681 0.95490 1.00333 1.10841 0.07421 0.14825 0.31835 1.15982 0.83030 0.89620 0.74394 1.15768 0.81099 0.93735 0.27181 0.28316 -0.08735 1.17433 0.81422 0.73530 0.63419 0.75650 0.93495 0.94063 0.03098 0.14403 0.17088 1.17433 0.81419 0.73377 0.64816 0.95715 0.79323 0.88101 0.21622 0.03136 0.12970 1.17430 0.81428 0.72708 0.60110 0.86509 0.90338 0.88649 0.06810 0.16311 0.14783 1.17431 0.81428 0.72695 0.59975 0.92358 0.84813 0.88247 0.18659 0.04134 0.13735 1.17449 0.81401 0.78557 0.27197 0.89372 0.81643 0.79129 0.10646 0.09647 0.14240 1.17425 0.81439 0.72422 0.68627 0.86572 0.91762 0.92005 0.13379 0.22107 0.22652 1.17425 0.81439 0.72416 0.68619 0.91809 0.88105 0.90543 0.21712 0.15659 0.19887 1.17440 0.81389 0.76113 0.41690 0.90827 0.75655 0.92494 -0.09811 0.21658 -0.18955 1.17439 0.81400 0.75444 0.56055 0.91572 0.74969 0.94795 -0.02041 0.23179 0.19302 1.17437 0.81399 0.75195 0.54923 0.93045 0.76515 0.92325 0.07264 0.24744 0.10537 1.17444 0.81418 0.76881 0.49576 0.94172 0.74642 0.89012 0.16750 0.22525 0.10414 1.17444 0.81418 0.76857 0.49250 0.89861 0.74864 0.93153 0.14099 0.22262 0.13372 0.50841 0.24014 0.51601 0.28699 0.51538 0.23981 0.51407 0.27505 0.51383 0.29348 0.51229 0.24827 0.51409 0.28312 0.51262 0.27354 0.50985 0.26975 0.51084 0.28445 0.51044 0.26659 0.51008 0.27374 0.51021 0.28132 0.51010 0.26348 0.51105 0.23171 0.51327 0.23658 0.51593 0.24084 0.51612 0.24194 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 O N N 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 -0.266869 -0.126267 -0.003897 -0.336003 -0.379118 -0.350761 -0.334748 0.107191 -0.683894 -0.676153 0.315008 -0.321126 -0.333850 -0.328331 -0.325815 0.251452 0.197001 0.244812 0.210881 0.192692 0.239438 0.202796 0.213842 0.220401 0.204718 0.222965 0.216187 0.208463 0.226417 0.257236 0.250151 0.243235 0.241944 0.00000 -1.16725692e+00 -1.41464039e+00 6.69169681e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9669 -3.5957 1.7009 4.9623 -98.4693 -94.7137 -87.5462 0.9433 -5.4106 4.5162 -4.8929 -1.1373 6.0302 0.9433 -5.4106 4.5162 -56.5065 -0.6888 4.8868 2.8443 -1.0168 -20.3859 29.0541 4.0682 8.5861 -3.1054 -3958.8166 -1491.5250 -486.4098 -119.2054 -91.1200 -67.0440 83.6253 14.8287 69.6318 -856.4880 -625.8308 -348.0726 11.7192 -4.2302 -6.3221 0 -651.933408 3.92E-9 1.558E-5 -3.6377804,-0.8455383,4.4833187,0.7012877,-4.0226465,3.357676 C01 [X(C12H18N2O1)] -1.1672569 -1.4146404 0.6691697 @ 0.000021855 -0.000030140 -0.000003318 -0.000000364 0.000004310 -0.000048733 0.000013260 -0.000015219 0.000002918 -0.000016846 -0.000024891 -0.000024831 -0.000004187 -0.000014878 0.000045730 0.000010182 0.000019731 0.000039199 0.000002286 0.000001204 -0.000019452 -0.000018707 0.000046981 0.000041822 -0.000017489 -0.000002465 -0.000017510 0.000002920 -0.000013409 0.000008445 0.000014017 -0.000005627 -0.000066200 -0.000003184 0.000010577 0.000026219 0.000010600 0.000001622 0.000003391 -0.000004857 0.000014188 0.000002509 -0.000012281 0.000020653 -0.000008695 0.000011521 -0.000002345 0.000005349 -0.000002224 -0.000004489 0.000007332 -0.000006549 0.000000486 -0.000004120 -0.000005861 0.000006581 0.000003221 -0.000009118 -0.000005057 -0.000010147 0.000000070 -0.000000035 -0.000014205 -0.000001936 -0.000000951 0.000011303 0.000008797 -0.000000673 0.000008305 0.000001705 -0.000003763 -0.000005151 0.000003361 0.000000521 -0.000001867 0.000006038 -0.000000891 -0.000006072 -0.000001685 0.000005614 0.000007668 0.000001514 0.000006766 0.000008003 -0.000000450 0.000007908 0.000007465 0.000006396 -0.000015373 -0.000000946 -0.000003429 -0.000006522 -0.000000046 -0.000000855 -0.000005150 -0.000000832 -0.000004500 0.000004738 0.000003246 188.1411999999999 AuxInfo=1/0/N:9,10,6,7,12,13,14,15,4,5,11,8,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,15.1/rA:33O1NN2CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s1s2;s6;s7;s8;s11;s11;s3s12;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000296337 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:9,10,6,7,12,13,14,15,4,5,11,8,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,15.1/rA:33O1NN2CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s1s2;s6;s7;s8;s11;s11;s3s12;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15542.inp" -scrdir="/scratch/" chk=000296337-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 000296337 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 16 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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| 0.000125 0.000037 0.093565 0.030097 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.416528e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 977.6844210514 186 432 186 56 56 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 33 33 33 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 0 188.1411999999999 AuxInfo=1/0/N:9,10,6,7,12,13,14,15,4,5,11,8,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,15.1/rA:33O1NN2CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s1s2;s6;s7;s8;s11;s11;s3s12;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330756 0.000000 5.060729 5.241315 0.000000 2.755181 1.486164 6.668158 0.000000 3.700712 1.482525 5.222463 2.534028 0.000000 3.394054 2.517874 7.288191 1.546087 3.484021 0.000000 4.446512 2.529459 5.807463 3.271282 1.548898 4.556265 0.000000 1.276164 1.388326 4.370701 2.454282 2.545718 3.271340 3.426966 0.000000 4.512681 3.882372 8.793270 2.556927 4.781797 1.543231 5.612597 4.634823 0.000000 5.914909 3.887521 6.379254 4.617060 2.558316 5.728703 1.543529 4.805313 6.740212 0.000000 2.407533 2.500690 2.860675 3.851595 2.988357 4.578546 3.804853 1.513661 6.033674 4.905393 0.000000 3.018906 3.623524 2.450711 4.889825 4.043145 5.788817 4.436848 2.528914 7.159921 5.484657 1.416562 0.000000 3.520247 3.178695 2.450432 4.558378 3.291767 4.967710 4.372150 2.571549 6.502414 5.159504 1.418059 2.427394 0.000000 4.345946 4.839216 1.368217 6.192887 5.013248 7.007711 5.383839 3.820993 8.437212 6.164099 2.438658 1.412167 2.765556 0.000000 4.690135 4.533809 1.366537 5.948347 4.464833 6.374716 5.345329 3.848436 7.909935 5.904288 2.440142 2.765363 1.413273 2.328497 0.000000 2.388595 2.112809 6.914375 1.104878 3.342737 2.177026 3.808761 2.563889 2.803598 5.272654 4.059410 4.864316 5.016329 6.248763 6.364370 0.000000 3.749214 2.111550 7.313682 1.106069 2.555826 2.190588 2.917823 3.314734 2.793323 4.102914 4.586822 5.570549 5.249824 6.843320 6.601224 1.792954 0.000000 3.979740 2.124977 4.341453 3.437058 1.101691 4.202507 2.172533 2.710640 5.620765 2.796654 2.566872 3.620456 2.504734 4.343709 3.520667 4.198697 3.622161 0.000000 4.422150 2.108704 6.063710 2.665604 1.107795 3.254114 2.186874 3.358370 4.433201 2.770792 3.906170 5.073845 3.965478 5.999597 5.146259 3.678206 2.462370 1.777103 0.000000 4.089248 2.745632 7.256610 2.181689 3.296344 1.108332 4.530192 3.670486 2.186472 5.471405 4.742801 6.071443 4.836359 7.167536 6.202267 3.091035 2.550867 3.900159 2.777398 0.000000 2.911792 2.754788 6.891304 2.165549 3.942161 1.105618 5.134995 3.031434 2.184497 6.382998 4.265351 5.451832 4.627529 6.629262 5.994973 2.491163 3.089033 4.458265 3.901151 1.781583 0.000000 4.570788 2.751251 6.743333 2.968066 2.186412 4.338256 1.107450 3.774116 5.135347 2.184286 4.491724 5.113545 5.210438 6.201708 6.289620 3.381758 2.342160 3.088397 2.561201 4.458064 5.054998 0.000000 4.195150 2.789095 5.242941 3.710064 2.174127 5.102940 1.107280 3.248702 6.210222 2.187230 3.410804 3.711446 4.194374 4.636184 5.027870 3.996617 3.571958 2.496573 3.092123 5.227602 5.513046 1.776587 0.000000 4.353422 4.205916 9.040410 2.816644 5.291760 2.197011 5.973449 4.746926 1.105879 7.232074 6.224330 7.200266 6.885772 8.537601 8.283821 2.610862 3.143813 6.158215 5.133660 3.110690 2.543962 5.408025 6.423558 0.000000 5.222009 4.204886 9.330127 2.831900 4.833328 2.203057 5.463491 5.185200 1.106755 6.442009 6.568190 7.687385 7.035832 8.969764 8.443374 3.190910 2.615452 5.771832 4.343782 2.554150 3.112903 4.853809 6.182574 1.788083 0.000000 5.218025 4.705395 9.351873 3.521007 5.575502 2.196782 6.545713 5.375237 1.104656 7.604519 6.694395 7.881961 7.006242 9.101411 8.384638 3.810015 3.813807 6.314897 5.128917 2.533259 2.531873 6.140937 7.174103 1.784827 1.785953 0.000000 6.149004 4.219628 5.726723 5.205956 2.820355 6.224944 2.200290 4.948457 7.387897 1.106102 4.715806 5.239154 4.742785 5.686596 5.269267 5.896397 4.868041 2.607270 3.116049 5.880094 6.753210 3.111026 2.553448 7.922327 7.194256 8.188830 0.000000 6.411143 4.193775 7.133634 4.701649 2.830409 5.610240 2.201235 5.309212 6.503497 1.106455 5.552071 6.315615 5.666350 7.028574 6.491123 5.494103 4.046350 3.182695 2.587765 5.203063 6.381240 2.550128 3.113836 7.116993 6.082008 7.293827 1.787479 0.000000 6.585875 4.715045 7.023386 5.339201 3.522720 6.566469 2.196845 5.561078 7.467056 1.104428 5.664318 6.040846 6.050605 6.690116 6.714672 5.855609 4.734016 3.803539 3.794565 6.403215 7.251858 2.529416 2.531747 7.869034 7.093832 8.390081 1.784656 1.785327 0.000000 2.890095 3.840334 3.430858 4.899765 4.424354 5.943502 4.569980 2.733167 7.177323 5.745188 2.181963 1.094174 3.426975 2.184171 3.858527 4.645464 5.551534 4.238994 5.494398 6.396034 5.637397 5.061745 3.721134 7.062525 7.688329 7.975474 5.663754 6.626326 6.160730 0.000000 3.786057 3.068354 3.426012 4.303912 3.124280 4.431197 4.464087 2.818029 5.966078 5.181067 2.193266 3.433375 1.095464 3.859844 2.177831 4.941417 4.973203 2.399326 3.507509 4.109260 4.126125 5.244719 4.554823 6.491376 6.488643 6.358378 4.817546 5.478372 6.181099 4.353448 0.000000 5.093186 5.756953 2.090942 7.061025 5.932726 7.956749 6.111544 4.710399 9.341275 6.848957 3.439520 2.185074 3.860806 1.095729 3.303932 7.010542 7.683880 5.308225 6.958868 8.180680 7.574054 6.890572 5.243243 9.362959 9.867782 10.040496 6.368733 7.788563 7.240848 2.530819 4.954536 0.000000 5.610985 5.293587 2.090114 6.673715 5.091267 6.936020 6.056004 4.749350 8.472542 6.433045 3.441068 3.860747 2.185657 3.304697 1.095970 7.193862 7.295925 4.076379 5.605632 6.617022 6.555567 7.036460 5.859755 8.942917 8.996548 8.849066 5.697675 6.909328 7.289233 4.953323 2.518632 4.173353 0.000000 C12H18N2O 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 0 188.1411999999999 AuxInfo=1/0/N:9,10,6,7,12,13,14,15,4,5,11,8,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,15.1/rA:33O1NN2CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s1s2;s6;s7;s8;s11;s11;s3s12;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7845553 0.3541918 0.2841577 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= 8001 NPrTT= 40272 LenC2= 7375 LenP2D= 24225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.49D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -651.611952561970 -651.444823899261 0.167128662709 -651.737237737286 -0.292413838025 -651.751849676442 -0.014611939156 -651.885223164329 -0.133373487887 -651.929881217845 -0.044658053516 -651.932655486108 -0.002774268263 -651.933236707533 -0.000581221425 -651.933315800215 -0.000079092682 -651.933318987323 -0.000003187108 -651.933301158573 0.000017828750 -651.933300062735 0.000001095837 -651.933301462447 -0.000001399712 -651.933301448514 0.000000013933 -651.933301478423 -0.000000029909 -651.933301479863 -0.000000001440 -651.933301480007 -0.000000000144 -651.933301480038 -0.000000000031 -651.933301480 18 6.486285953301e+02 -3.471608867879e+03 1.193362550017e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511320. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.28D-15 1.00D-09 XBig12= 2.65D+02 7.91D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 9.74D+01 2.88D+00. 99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 6.41D-01 8.03D-02. 99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 5.49D-04 2.88D-03. 54 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 6.81D-08 2.73D-05. 3 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 3.53D-12 1.61D-07. 1 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 7.47D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-15 Solved reduced A of dimension 454 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.827 -0.630 120.474 0.691 6.835 129.907 295.650 -0.829 198.352 -0.525 33.502 263.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1892.600S 2018-04-17T17:08:54.000+02:00 -18.73457 -14.03842 -14.00455 -10.00302 -9.94487 -9.94350 -9.94210 -9.94189 -9.93251 -9.92721 -9.92362 -9.90883 -9.89875 -9.89712 -9.88864 -0.94770 -0.86947 -0.85856 -0.75003 -0.72458 -0.70534 -0.69967 -0.63820 -0.63530 -0.58537 -0.57886 -0.55200 -0.54310 -0.50518 -0.48242 -0.44505 -0.44444 -0.43508 -0.42078 -0.41105 -0.40046 -0.39451 -0.39019 -0.37556 -0.36218 -0.35783 -0.35337 -0.34364 -0.33893 -0.33142 -0.32621 -0.31563 -0.31427 -0.30639 -0.30205 -0.29160 -0.26407 -0.24748 -0.21090 -0.20807 -0.20071 -0.07908 -0.05705 -0.01909 0.06742 0.06876 0.07337 0.07979 0.08729 0.09751 0.10236 0.11587 0.12218 0.12760 0.12946 0.14209 0.14457 0.14773 0.15143 0.15890 0.16236 0.16968 0.17366 0.17519 0.17585 0.18595 0.19220 0.19696 0.20330 0.20755 0.21553 0.22264 0.24086 0.25050 0.25964 0.26323 0.26945 0.27219 0.27569 0.28107 0.28582 0.29252 0.30406 0.31275 0.31606 0.32044 0.32566 0.33319 0.34930 0.35334 0.36489 0.37577 0.38475 0.38764 0.39700 0.40033 0.41493 0.42160 0.42986 0.43355 0.44175 0.45624 0.46553 0.47996 0.49357 0.50926 0.51738 0.53471 0.54294 0.57588 0.59101 0.61977 0.62493 0.63152 0.66532 0.67129 0.69756 0.71339 0.76186 0.80830 0.81972 0.84247 0.85779 0.86257 0.88016 0.88298 0.91301 0.92270 0.93150 0.95680 0.97272 0.98326 0.99462 1.01255 1.03601 1.04512 1.06271 1.06860 1.08007 1.09791 1.10333 1.11186 1.13388 1.15881 1.16713 1.18825 1.20814 1.23058 1.25599 1.29317 1.32301 1.35661 1.45942 1.49057 1.50435 1.71604 22.31712 22.48085 22.50339 22.51087 22.52229 22.59058 22.59521 22.61276 22.64455 22.65921 22.66548 22.71548 31.50286 31.50584 41.56628 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 O N N 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 -0.266875 -0.126270 -0.003905 -0.335916 -0.378939 -0.350664 -0.334603 0.107119 -0.683851 -0.676203 0.315179 -0.321076 -0.333980 -0.328384 -0.325803 0.251423 0.196954 0.244732 0.210801 0.192646 0.239387 0.202736 0.213794 0.220397 0.204699 0.222961 0.216192 0.208467 0.226425 0.257228 0.250147 0.243238 0.241944 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 O N N C C C C C C C C C C C C -0.266875 -0.126270 -0.003905 0.112461 0.076595 0.081368 0.081927 0.107119 -0.035793 -0.025119 0.315179 -0.063848 -0.083833 -0.085146 -0.083859 0.00000 1.24663432e+00 1.42139868e+00 4.87820632e-01 1.81827454e+02 -6.29740465e-01 1.20474422e+02 6.91335242e-01 6.83490465e+00 1.29907175e+02 -18.6636 -12.9495 -7.1516 -0.0002 0.0007 0.0007 13.8413 26.4646 42.7140 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.4540 25.8839 42.6892 56.0828 61.9805 71.0817 89.6775 112.8196 193.6807 224.0451 228.6874 241.6977 260.5331 270.4979 309.8479 346.3422 361.3277 372.1137 419.6927 528.6513 577.5999 636.7075 658.0483 705.3214 722.8835 740.6230 745.5593 757.3179 834.6792 855.9391 865.5829 886.9576 888.7592 892.1473 944.7018 958.0737 969.3118 976.1332 1045.5981 1051.0132 1062.1907 1082.5017 1086.8601 1097.3091 1104.9645 1111.9988 1191.6835 1202.6888 1219.2066 1246.5700 1263.4174 1286.7180 1294.4453 1295.2059 1302.1832 1308.4552 1325.7698 1350.7240 1361.0721 1391.1501 1393.2822 1398.5277 1409.0950 1446.5580 1462.8265 1470.5338 1473.1565 1475.6857 1479.5083 1480.5211 1484.7778 1487.3630 1539.6426 1559.1419 1580.9930 2976.0097 2977.1642 2982.9869 2984.2242 2993.8176 3001.0116 3033.4845 3039.1507 3064.1997 3070.2320 3078.7272 3080.8962 3081.7365 3086.4369 3127.5760 3135.2895 3151.6493 3167.3830 2.8432 3.3285 4.0234 3.6181 2.0305 2.0502 3.2149 4.3731 4.6179 1.1241 1.1380 2.9771 3.7738 3.0153 3.4721 3.0506 3.0481 3.5976 3.5649 5.2387 3.7234 5.0987 6.7732 5.2395 3.7173 1.1249 1.2369 2.9323 1.6148 1.5706 1.2535 1.5612 1.5244 1.3979 3.0466 5.3852 1.4540 1.4973 2.9805 2.9603 2.3917 1.6362 1.7590 2.0142 2.1210 2.2301 2.5477 2.2910 1.2705 1.4964 1.4420 1.2664 2.9643 1.3746 1.4786 1.2727 1.5212 1.3440 1.3662 1.2099 1.2073 1.8705 2.4279 1.1278 1.7640 1.2196 1.0711 1.0856 1.0449 1.0454 1.0764 1.0843 7.2233 6.6417 5.6589 1.0360 1.0361 1.0613 1.0621 1.0656 1.0611 1.0991 1.0967 1.1022 1.0993 1.1012 1.1009 1.0994 1.0995 1.0875 1.0894 1.0972 1.0972 0.0000 0.0013 0.0043 0.0067 0.0046 0.0061 0.0152 0.0328 0.1021 0.0332 0.0351 0.1025 0.1509 0.1300 0.1964 0.2156 0.2345 0.2935 0.3700 0.8626 0.7319 1.2178 1.7281 1.5357 1.1445 0.3635 0.4051 0.9909 0.6629 0.6780 0.5533 0.7236 0.7094 0.6555 1.6020 2.9124 0.8049 0.8406 1.9199 1.9267 1.5898 1.1296 1.2243 1.4289 1.5258 1.6247 2.1316 1.9525 1.1127 1.3701 1.3561 1.2354 2.9265 1.3587 1.4772 1.2838 1.5753 1.4447 1.4912 1.3796 1.3808 2.1555 2.8403 1.3905 2.2240 1.5539 1.3695 1.3928 1.3475 1.3501 1.3982 1.4133 10.0885 9.5126 8.3338 5.4059 5.4107 5.5639 5.5729 5.6274 5.6302 5.9588 5.9683 6.0976 6.1055 6.1500 6.1566 6.1516 6.1711 6.2674 6.3095 6.4212 6.4853 0.3417 0.1525 0.1064 1.2787 0.3087 0.0880 0.4116 3.7153 3.2071 0.1829 0.0779 0.9013 1.6495 0.1206 2.3101 7.8127 4.0627 5.5113 10.5358 4.3707 12.1065 18.8029 2.8926 13.8749 4.1432 6.7183 13.6289 6.3191 52.5768 2.6300 1.9212 2.4677 14.5332 8.7015 0.4611 2.2456 1.2661 0.4028 0.5392 0.8786 14.2770 9.8159 27.3454 34.2765 0.1431 3.4749 3.9776 11.1012 1.2539 36.5641 22.3035 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