Gaussian 09 GINC-KIMIK2022 CBGUSER 000170100 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.19529999999992 0 1 AuxInfo=1/0/N:9,5,3,6,7,10,11,16,17,14,15,19,12,4,18,8,13,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,19.2/rA:35N2N1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;;s5;s6s8;s7s8;s1s8;s1;s13;s13;s14;s15;s16s17;s2s18;s3;s3;s5;s5;s6;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4498.inp" -scrdir="/scratch/" chk=000170100.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 000170100 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 12 13 19 4 5 20 21 6 7 9 22 23 10 24 11 25 10 11 12 26 27 28 29 30 31 14 15 16 32 17 33 18 34 18 35 19 1.298 1.3986 1.1619 1.4915 1.5349 1.098 1.0979 1.395 1.395 1.5204 1.0969 1.097 1.3948 1.0869 1.3949 1.0868 1.3857 1.3858 1.4728 1.0946 1.0946 1.0945 1.0863 1.0861 1.1067 1.395 1.395 1.3947 1.087 1.3949 1.087 1.3947 1.0875 1.3949 1.0874 1.429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 5 5 20 3 3 6 3 3 3 9 9 22 4 4 10 4 4 11 10 10 11 5 5 5 26 26 27 6 6 8 7 7 8 1 1 8 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 5 20 21 20 21 21 6 7 7 9 22 23 22 23 23 10 24 24 11 25 25 11 12 12 26 27 28 27 28 28 8 29 29 8 30 30 8 31 31 14 15 15 16 32 32 17 33 33 18 34 34 18 35 35 17 19 19 116.1959 112.2542 109.6174 109.7578 109.7625 109.7439 105.4822 120.0024 120.0043 119.9933 111.961 109.9479 109.9833 109.1151 108.9559 106.7307 120.0105 120.6984 119.291 119.9925 120.6896 119.3179 121.3246 119.342 119.3334 110.9618 110.9467 110.2941 108.3231 108.1053 108.1069 119.3347 119.3296 121.3357 119.3445 118.5186 122.1369 122.38 121.0882 116.5318 120.0004 120.0122 119.9875 120.009 120.5415 119.4495 119.9958 120.5407 119.4634 120.0031 119.1395 120.8573 120.0062 119.1316 120.8623 119.9984 119.9998 120.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 2 2 19 19 18 18 35 35 -1 -2 179.99 estimate D2E/DX2|estimate D2E/DX2 179.9988 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 13 13 12 12 5 5 20 20 21 21 4 4 4 20 20 20 21 21 21 3 3 7 7 3 3 6 6 3 3 3 22 22 22 23 23 23 4 4 24 24 4 4 25 25 11 11 12 12 10 10 12 12 10 10 11 11 1 1 15 15 1 1 14 14 13 13 32 32 13 13 33 33 14 14 34 34 15 15 35 35 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 31 14 15 6 7 6 7 6 7 9 22 23 9 22 23 9 22 23 10 24 10 24 11 25 11 25 26 27 28 26 27 28 26 27 28 8 29 8 29 8 30 8 30 6 29 6 29 7 30 7 30 1 31 1 31 16 32 16 32 17 33 17 33 18 34 18 34 18 35 18 35 17 19 17 19 16 19 16 19 179.9521 -0.032 90.0048 -90.0064 -89.9514 89.9973 32.3042 -147.7471 147.7172 -32.3341 178.5957 -59.9396 57.3087 56.4226 177.8873 -64.8645 -59.0649 62.3998 179.648 179.9652 0.0717 0.0164 -179.877 -179.9643 -0.0798 -0.0156 179.8689 -60.3044 60.1683 179.9281 177.7526 -61.7746 57.9852 61.5734 -177.9538 -58.194 -0.014 -179.9827 179.881 -0.0877 0.0123 179.9751 -179.8738 0.089 0.0109 179.9789 179.9891 -0.0429 -0.01 -179.9715 -179.9882 0.0503 179.9321 -0.0831 -0.0893 179.8955 -179.9882 0.0435 0.023 -179.9454 179.9913 -0.0359 -0.0198 179.9529 -0.0147 -179.9879 179.954 -0.0191 0.0083 179.9892 -179.9647 0.0161 0.0032 -179.9359 179.9759 0.0368 0.0 179.9391 -179.9805 -0.0414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 8593 LenP2D= 27624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.93D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00458 0.00523 0.00770 0.01141 0.01628 0.01812 0.01923 0.02138 0.02150 0.02155 0.02155 0.02157 0.02158 0.02160 0.02164 0.02178 0.02185 0.02207 0.02222 0.02238 0.02270 0.02807 0.03228 0.03587 0.04180 0.04659 0.04861 0.05398 0.05581 0.05583 0.05952 0.07182 0.08260 0.09165 0.12189 0.12819 0.13800 0.15335 0.15943 0.15987 0.15998 0.16000 0.16002 0.16004 0.16014 0.16018 0.16081 0.16468 0.16779 0.21640 0.21706 0.21994 0.22048 0.22441 0.22674 0.22944 0.23820 0.23941 0.24944 0.24970 0.25238 0.25913 0.29385 0.30517 0.33178 0.33310 0.33892 0.33912 0.34029 0.34076 0.34286 0.34298 0.34307 0.35057 0.35106 0.35113 0.35160 0.35179 0.35197 0.35251 0.35281 0.35899 0.40426 0.41502 0.42221 0.42273 0.43042 0.43953 0.45420 0.46225 0.46468 0.46599 0.46744 0.46862 0.47859 0.50595 0.67037 1.23907 RFO step: Lambda=-9.31874263D-08. 1 2 0.00090877 0.00000050 0.00000024 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.48023 2.66849 2.26203 2.87024 2.94213 2.09271 2.09368 2.68250 2.69165 2.91578 2.09336 2.09321 2.66265 2.07232 2.65447 2.07311 2.68686 2.69167 2.77441 2.09058 2.09068 2.08841 2.07413 2.06890 2.10072 2.69859 2.69223 2.65517 2.07043 2.65163 2.06738 2.68966 2.06874 2.69391 2.06817 2.71661 2.12788 1.96182 1.92324 1.92212 1.89530 1.89209 1.86644 2.11320 2.10591 2.06353 1.96094 1.90338 1.90273 1.91843 1.91939 1.85589 2.11004 2.08231 2.09082 2.11637 2.07798 2.08882 2.07385 2.08701 2.12233 1.94006 1.93992 1.93987 1.87913 1.88107 1.88108 2.10422 2.09375 2.08520 2.09836 2.12107 2.06374 2.13820 2.12342 2.02130 2.14867 2.05845 2.07447 2.10356 2.08816 2.09088 2.10675 2.06476 2.11166 2.09963 2.09968 2.08386 2.09832 2.10000 2.08483 2.08307 2.10019 2.09984 3.14123 3.14440 -3.05593 0.11122 0.70181 -2.50132 -1.64497 1.46033 0.47160 -2.70628 2.52653 -0.65136 -3.13759 -1.00613 1.01336 1.01311 -3.13861 -1.11912 -1.00876 1.12270 -3.14099 3.10336 -0.04283 -0.00280 3.13420 -3.10325 0.04472 0.00306 -3.13215 -1.04588 1.04693 -3.14110 3.11441 -1.07596 1.01919 1.07687 -3.11350 -1.01836 -0.00016 3.13685 -3.13713 -0.00012 -0.00035 -3.13633 3.13482 -0.00116 0.00290 -3.13414 -3.13982 0.00633 -0.00264 3.13352 3.14011 -0.00692 -3.12529 -0.00786 0.01514 3.13257 3.10434 -0.00020 0.02483 -3.07972 -3.12021 0.02825 -0.03748 3.11099 0.00205 -3.13300 3.10654 -0.02852 0.02313 -3.12771 -3.12552 0.00683 -0.01678 3.13942 3.11833 -0.00866 0.00424 3.13124 -3.12819 -0.00119 -0.00008 0.00009 0.00004 0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00004 0.00000 -0.00002 -0.00004 0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00005 -0.00003 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00004 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00009 0.00014 0.00001 0.00004 0.00002 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00005 0.00000 0.00006 0.00000 0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 0.00003 0.00000 0.00004 0.00000 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0.00013 -0.00037 0.00011 -0.00040 0.00024 0.00024 0.00005 0.00006 -0.00021 -0.00018 -0.00003 0.00001 -0.00003 0.00006 -0.00003 0.00006 -0.00002 -0.00004 -0.00006 -0.00008 -0.00002 0.00006 -0.00011 -0.00003 0.00005 -0.00003 0.00007 -0.00001 -0.00017 0.00013 0.00005 0.00001 0.00012 0.00000 -0.00002 -0.00001 -0.00006 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00003 -0.00007 0.00014 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00006 -0.00012 -0.00008 0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00005 0.00008 0.00009 -0.00006 -0.00004 -0.00002 -0.00009 0.00004 0.00005 -0.00013 -0.00004 -0.00002 0.00007 0.00009 0.00004 -0.00002 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00007 -0.00006 -0.00002 -0.00006 -0.00003 0.00009 -0.00002 0.00001 0.00001 -0.00005 0.00002 0.00002 -0.00003 -0.00003 0.00006 -0.00003 0.00020 -0.00018 -0.00003 -0.00013 0.00016 -0.00007 0.00007 0.00001 -0.00009 0.00014 -0.00005 -0.00001 -0.00007 0.00008 -0.00001 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0.00000 -0.00001 0.00001 0.00004 0.00009 -0.00009 0.00008 0.00011 -0.00007 -0.00004 0.00001 -0.00010 0.00004 0.00006 -0.00012 -0.00005 -0.00001 0.00008 0.00008 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00002 0.00008 -0.00005 -0.00004 -0.00006 -0.00005 0.00011 -0.00003 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00001 0.00003 -0.00004 0.00025 -0.00022 0.00014 -0.00027 0.00013 -0.00007 0.00009 -0.00002 -0.00007 0.00009 -0.00002 -0.00001 -0.00006 0.00007 -0.00002 0.00002 0.00000 0.00004 0.00001 -0.00004 0.00025 -0.00026 -0.00059 0.00021 -0.00137 -0.00130 0.00141 0.00130 0.00131 0.00120 0.00144 0.00133 0.00025 0.00023 0.00024 0.00026 0.00025 0.00025 0.00030 0.00029 0.00029 -0.00015 -0.00017 -0.00004 -0.00006 0.00016 0.00013 0.00006 0.00002 -0.00041 -0.00052 -0.00047 -0.00033 -0.00043 -0.00038 -0.00046 -0.00056 -0.00051 -0.00002 0.00002 0.00000 0.00005 -0.00001 -0.00005 0.00003 -0.00001 0.00007 0.00003 0.00008 0.00004 -0.00006 -0.00002 -0.00007 -0.00003 0.00064 -0.00010 0.00065 -0.00009 -0.00006 -0.00037 -0.00012 -0.00043 0.00007 0.00001 0.00014 0.00008 -0.00005 0.00009 0.00026 0.00040 0.00001 0.00004 0.00007 0.00010 0.00020 0.00020 0.00006 0.00006 -0.00019 -0.00018 -0.00021 -0.00021 2.48015 2.66876 2.26209 2.87029 2.94227 2.09272 2.09366 2.68251 2.69161 2.91582 2.09335 2.09320 2.66270 2.07231 2.65458 2.07311 2.68685 2.69161 2.77457 2.09059 2.09071 2.08839 2.07412 2.06889 2.10079 2.69851 2.69216 2.65523 2.07042 2.65171 2.06736 2.68966 2.06874 2.69390 2.06818 2.71664 2.12798 1.96173 1.92331 1.92223 1.89523 1.89205 1.86645 2.11309 2.10594 2.06359 1.96082 1.90333 1.90271 1.91851 1.91947 1.85592 2.11001 2.08232 2.09085 2.11633 2.07799 2.08884 2.07393 2.08696 2.12230 1.94000 1.93987 1.93998 1.87910 1.88108 1.88109 2.10418 2.09379 2.08521 2.09832 2.12108 2.06377 2.13816 2.12367 2.02108 2.14881 2.05818 2.07460 2.10349 2.08825 2.09086 2.10668 2.06485 2.11163 2.09962 2.09962 2.08393 2.09830 2.10002 2.08483 2.08311 2.10019 2.09979 3.14148 3.14414 -3.05651 0.11143 0.70044 -2.50262 -1.64356 1.46163 0.47291 -2.70508 2.52796 -0.65002 -3.13734 -1.00589 1.01360 1.01337 -3.13836 -1.11887 -1.00845 1.12299 -3.14070 3.10322 -0.04300 -0.00284 3.13413 -3.10309 0.04485 0.00312 -3.13213 -1.04629 1.04641 -3.14157 3.11409 -1.07640 1.01881 1.07642 -3.11407 -1.01886 -0.00018 3.13688 -3.13713 -0.00008 -0.00036 -3.13638 3.13485 -0.00117 0.00297 -3.13411 -3.13974 0.00636 -0.00269 3.13350 3.14004 -0.00695 -3.12465 -0.00797 0.01579 3.13248 3.10428 -0.00057 0.02470 -3.08014 -3.12015 0.02827 -0.03734 3.11108 0.00200 -3.13291 3.10680 -0.02812 0.02314 -3.12767 -3.12545 0.00692 -0.01658 3.13962 3.11840 -0.00859 0.00406 3.13105 -3.12840 -0.00141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000016 0.003706 0.000909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.445551e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 12 13 19 4 5 20 21 6 7 9 22 23 10 24 11 25 10 11 12 26 27 28 29 30 31 14 15 16 32 17 33 18 34 18 35 19 1.3125 1.4121 1.197 1.5189 1.5569 1.1074 1.1079 1.4195 1.4244 1.543 1.1078 1.1077 1.409 1.0966 1.4047 1.097 1.4218 1.4244 1.4682 1.1063 1.1063 1.1051 1.0976 1.0948 1.1117 1.428 1.4247 1.4051 1.0956 1.4032 1.094 1.4233 1.0947 1.4256 1.0944 1.4376 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 4 4 4 5 5 20 3 3 6 3 3 3 9 9 22 4 4 10 4 4 11 10 10 11 5 5 5 26 26 27 6 6 8 7 7 8 1 1 8 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 5 20 21 20 21 21 6 7 7 9 22 23 22 23 23 10 24 24 11 25 25 11 12 12 26 27 28 27 28 28 8 29 29 8 30 30 8 31 31 14 15 15 16 32 32 17 33 33 18 34 34 18 35 35 17 19 19 121.9188 112.4042 110.1935 110.1292 108.5925 108.4088 106.9389 121.0773 120.6596 118.2316 112.3535 109.0554 109.0183 109.918 109.9732 106.3348 120.8964 119.3077 119.7953 121.2588 119.0594 119.6808 118.8226 119.5766 121.6008 111.1572 111.1491 111.1465 107.6663 107.7772 107.7779 120.5629 119.9633 119.4733 120.2273 121.5283 118.2436 122.5098 121.6632 115.8121 123.1095 117.9404 118.8584 120.5251 119.6427 119.7983 120.7079 118.3018 120.9891 120.2998 120.3026 119.3966 120.2248 120.3211 119.452 119.3511 120.3318 120.3118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 2 19 18 35 -1 179.9792 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 13 13 12 12 5 5 20 20 21 21 4 4 4 20 20 20 21 21 21 3 3 7 7 3 3 6 6 3 3 3 22 22 22 23 23 23 4 4 24 24 4 4 25 25 11 11 12 12 10 10 12 12 10 10 11 11 1 1 15 15 1 1 14 14 13 13 32 32 13 13 33 33 14 14 34 34 15 15 35 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 12 12 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 31 14 15 6 7 6 7 6 7 9 22 23 9 22 23 9 22 23 10 24 10 24 11 25 11 25 26 27 28 26 27 28 26 27 28 8 29 8 29 8 30 8 30 6 29 6 29 7 30 7 30 1 31 1 31 16 32 16 32 17 33 17 33 18 34 18 34 18 35 18 35 17 19 17 19 16 19 16 -175.0918 6.3725 40.211 -143.3152 -94.2498 83.671 27.0208 -155.0584 144.7593 -37.3199 -179.7707 -57.6469 58.0615 58.0472 -179.8291 -64.1207 -57.7976 64.3262 -179.9654 177.8095 -2.4538 -0.1605 179.5762 -177.8034 2.5624 0.1755 -179.4588 -59.9244 59.9848 -179.972 178.4427 -61.6481 58.395 61.7002 -178.3906 -58.3475 -0.0091 179.7284 -179.7445 -0.007 -0.0201 -179.6984 179.6119 -0.0664 0.1659 -179.5728 -179.8987 0.3626 -0.1512 179.5375 179.9148 -0.3965 -179.0661 -0.4506 0.8674 179.483 177.8656 -0.0116 1.4225 -176.4548 -178.7751 1.6188 -2.1473 178.2466 0.1175 -179.5079 177.9914 -1.634 1.3253 -179.2043 -179.0793 0.3911 -0.9615 179.8752 178.6673 -0.496 0.2431 179.4066 -179.2319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:9,5,3,6,7,10,11,16,17,14,15,19,12,4,18,8,13,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,19.2/rA:35N2N1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;;s5;s6s8;s7s8;s1s8;s1;s13;s13;s14;s15;s16s17;s2s18;s3;s3;s5;s5;s6;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.779281 0.000000 6.523518 13.175971 0.000000 5.059388 11.685095 1.491529 0.000000 7.237295 13.830088 1.534914 2.512900 0.000000 4.827028 11.094202 2.500275 1.394968 3.339074 0.000000 4.243188 11.013864 2.500338 1.395012 3.339545 2.416112 0.000000 2.429257 8.915510 4.262923 2.771394 5.047726 2.399888 2.400180 0.000000 8.721287 15.342518 2.532401 3.860824 1.520399 4.666661 4.684872 6.518880 0.000000 3.662460 9.715562 3.782078 2.416159 4.563078 1.394825 2.789967 1.385690 5.974129 0.000000 2.848972 9.623566 3.782089 2.416071 4.563405 2.789662 1.394932 1.385782 5.988379 2.416022 0.000000 1.297962 7.444221 5.735713 4.244184 6.474271 3.746632 3.746807 1.472791 7.963020 2.467661 2.467631 0.000000 1.398558 5.380723 7.878141 6.399885 8.573548 6.029723 5.638254 3.681782 10.069983 4.753118 4.245321 2.289835 0.000000 2.419268 4.836318 8.644458 7.179851 9.140164 6.767078 6.449722 4.505224 10.656634 5.485480 5.088626 3.152739 1.394966 0.000000 2.419476 4.836461 8.643538 7.178857 9.507391 6.767061 6.448049 4.504917 10.971485 5.485922 5.087014 3.152963 1.395040 2.416064 0.000000 3.693998 3.503132 10.001179 8.527067 10.509660 8.040889 7.822314 5.811359 12.028260 6.714525 6.450990 4.396618 2.416074 1.394750 2.789787 0.000000 3.694139 3.503140 10.000460 8.526301 10.830604 8.040949 7.820994 5.811175 12.308133 6.714953 6.449767 4.396813 2.416065 2.789596 1.394850 2.415876 0.000000 4.188417 2.590864 10.614421 9.126092 11.284215 8.607471 8.424600 6.364657 12.792311 7.251596 7.033390 4.901715 2.789859 2.415809 2.416064 1.394742 1.394893 0.000000 5.617401 1.161880 12.025682 10.535576 12.686118 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6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15965 0.83040 0.87295 0.79673 0.96284 0.88894 1.09999 -0.04846 0.26958 0.25458 1.16035 0.82968 0.94558 0.74333 1.08047 0.81657 0.84485 0.15637 0.20918 0.22031 1.17421 0.81413 0.72391 0.67598 0.87653 0.89002 0.93594 0.08172 0.13663 0.23809 1.17439 0.81389 0.76335 0.35759 0.92716 0.75224 0.91856 -0.16590 0.16347 -0.23859 1.17428 0.81427 0.72893 0.58711 0.87053 0.87171 0.92752 0.06361 0.12220 0.21279 1.17434 0.81398 0.75038 0.54677 0.93162 0.78051 0.92705 0.11188 0.24149 0.15685 1.17435 0.81397 0.75117 0.54695 0.93335 0.77338 0.92974 0.08241 0.24357 0.17526 1.17429 0.81391 0.75726 0.38988 0.90946 0.80649 0.93185 -0.14429 0.17866 -0.28553 1.17421 0.81435 0.72691 0.67002 0.87404 0.92596 0.92487 0.12403 0.22683 0.22562 1.17434 0.81397 0.75303 0.54274 0.94017 0.76336 0.93280 0.09863 0.23550 0.13777 1.17434 0.81393 0.75346 0.55704 0.94227 0.75233 0.93968 0.09059 0.21214 0.14755 1.17449 0.81389 0.77422 0.56276 0.92940 0.72728 0.90845 0.06162 0.21062 0.25336 1.17435 0.81389 0.77033 0.35040 0.87009 0.94567 0.78908 -0.11976 -0.10769 0.17580 1.17432 0.81404 0.75095 0.52614 0.92545 0.92477 0.79402 0.08427 0.16343 0.22800 1.17432 0.81404 0.75096 0.52620 0.92102 0.92370 0.79943 0.06470 0.17285 0.23818 1.17437 0.81399 0.75497 0.54995 0.92511 0.92925 0.77010 0.09540 0.13473 0.22533 1.17437 0.81399 0.75498 0.55002 0.92949 0.92898 0.76592 0.11432 0.13042 0.21073 1.17423 0.81405 0.75465 0.36434 0.87388 0.94021 0.85201 -0.08402 -0.27397 0.17262 1.17455 0.81359 0.78538 0.30077 0.96275 0.79674 0.80562 0.15765 0.26546 0.20955 0.51703 0.27563 0.51704 0.27290 0.51840 0.26363 0.51846 0.26400 0.52024 0.23408 0.52022 0.23310 0.51534 0.27148 0.51530 0.27087 0.51526 0.25999 0.51969 0.24201 0.51544 0.20561 0.51483 0.25343 0.51595 0.22386 0.51595 0.22365 0.51683 0.22195 0.51686 0.22186 7.6564 0.4063 -0.7354 7.7023 -149.7242 -106.4975 -108.5896 -1.5782 -4.2354 0.1923 -28.1204 15.1062 13.0142 -1.5782 -4.2354 0.1923 500.8300 -1.6804 -1.7102 -52.6598 13.6680 43.6648 4.3768 5.6275 0.2340 -13.6076 -17336.7650 -462.8333 -422.7407 -59.5875 -363.0528 31.0932 15.9790 9.9315 -14.4989 -2220.5877 -2309.4998 -159.9569 10.7719 -5.2003 20.2023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:9,5,3,6,7,10,11,16,17,14,15,19,12,4,18,8,13,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,19.2/rA:35N2N1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;;s5;s6s8;s7s8;s1s8;s1;s13;s13;s14;s15;s16s17;s2s18;s3;s3;s5;s5;s6;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.893499 0.000000 6.658089 13.506823 0.000000 5.166349 11.998475 1.518864 0.000000 7.336328 14.073348 1.556908 2.556069 0.000000 4.894813 11.467613 2.558880 1.419519 3.450129 0.000000 4.324844 11.208316 2.557763 1.424360 3.352889 2.440637 0.000000 2.439123 9.158130 4.379213 2.860899 5.150158 2.458508 2.452858 0.000000 8.847619 15.610284 2.575256 3.927917 1.542962 4.803459 4.729139 6.651534 0.000000 3.709256 10.095844 3.855533 2.460574 4.664593 1.409012 2.817179 1.421824 6.105252 0.000000 2.921897 9.804969 3.854380 2.465437 4.591900 2.825187 1.404687 1.424372 6.044882 2.450126 0.000000 1.312482 7.710957 5.847112 4.328872 6.567937 3.794353 3.806176 1.468156 8.086067 2.497550 2.525051 0.000000 1.412103 5.483043 8.045987 6.544835 8.687393 6.161664 5.733738 3.746790 10.210878 4.878355 4.330668 2.382530 0.000000 2.497265 4.914350 8.724276 7.223482 9.234752 6.644610 6.585129 4.406442 10.777223 5.293846 5.225596 2.994339 1.428032 0.000000 2.430833 4.913184 8.978825 7.508314 9.701723 7.260085 6.558257 4.824744 11.192854 6.035628 5.173634 3.573041 1.424665 2.456176 0.000000 3.769733 3.571457 10.128294 8.625730 10.630007 8.027143 7.964787 5.798501 12.172800 6.660333 6.591141 4.365724 2.460017 1.405056 2.829702 0.000000 3.725203 3.572564 10.346771 8.863828 11.038421 8.540645 7.941899 6.120218 12.542501 7.260577 6.549383 4.778623 2.457699 2.831171 1.403184 2.459081 0.000000 4.259185 2.634577 10.880047 9.373702 11.473459 8.891418 8.576329 6.543156 13.006693 7.542109 7.172816 5.110115 2.848470 2.453143 2.452554 1.423307 1.425554 0.000000 5.696571 1.197012 12.312949 10.805354 12.890203 10.293597 10.012251 7.968498 14.425809 8.929912 8.608820 6.526036 4.286035 3.767068 3.766219 2.481730 2.483428 1.437566 0.000000 7.263361 14.035707 1.107413 2.166689 2.179395 2.691527 3.434303 4.885341 2.790480 4.085251 4.609850 6.325142 8.620825 9.240358 9.585803 10.636539 10.935212 11.425861 12.848786 0.000000 6.994213 13.887129 1.107929 2.166260 2.177367 3.399742 2.730296 4.881839 2.785798 4.582367 4.107571 6.329155 8.404362 9.225371 9.198407 10.617689 10.592566 11.252678 12.690177 1.780115 0.000000 7.000467 13.679216 2.185692 2.780627 1.107760 3.845545 3.096073 5.042962 2.184593 4.849811 4.276951 6.396922 8.336918 8.922173 9.300056 10.297711 10.628423 11.094457 12.502007 3.091351 2.528545 0.000000 7.272402 13.833812 2.185149 2.783250 1.107678 3.242014 3.732018 5.050192 2.185241 4.388746 4.762977 6.397057 8.558428 8.941878 9.686038 10.321381 10.972847 11.273702 12.666695 2.529039 3.089685 1.773215 0.000000 5.851438 12.227815 2.762340 2.177522 3.558738 1.096623 3.436078 3.449715 4.709032 2.173357 3.921799 4.669594 7.050913 7.415428 8.189120 8.768175 9.427998 9.698552 11.072754 2.471837 3.714605 4.214118 3.180429 0.000000 4.993862 11.798096 2.754217 2.179508 3.384091 3.433989 1.097045 3.445451 4.567256 3.914203 2.168586 4.690768 6.381651 7.325727 7.062680 8.671933 8.451093 9.185460 10.609573 3.763353 2.540894 2.911178 4.020667 4.341664 0.000000 9.336770 16.092244 2.841105 4.253238 2.199268 4.906234 5.283892 7.022502 1.106286 6.281220 6.579619 8.464216 10.693963 11.221685 11.710174 12.620891 13.056327 13.489549 14.908269 2.603326 3.150639 3.110968 2.552464 4.575466 5.264888 0.000000 9.124164 15.957588 2.841482 4.251084 2.199207 5.326819 4.851797 7.016550 1.106341 6.613343 6.233532 8.463324 10.515346 11.204952 11.389761 12.600449 12.765201 13.338071 14.766611 3.156283 2.598439 2.551244 3.111371 5.350787 4.468498 1.786258 0.000000 9.428800 16.073210 3.538927 4.747046 2.198263 5.563179 5.456579 7.310150 1.105137 6.795566 6.706292 8.697876 10.756476 11.244243 11.775646 12.620772 13.097753 13.501248 14.901697 3.805790 3.801692 2.529791 2.530299 5.463218 5.263244 1.786548 1.786600 0.000000 4.016012 9.848581 4.733399 3.452468 5.492727 2.175958 3.914750 2.182184 6.884598 1.097582 3.445276 2.705673 4.955771 5.133901 6.176846 6.421580 7.278083 7.395193 8.721068 4.784184 5.528550 5.767963 5.065614 2.502110 5.011762 6.946756 7.477491 7.543102 0.000000 2.593414 9.290569 4.742555 3.464696 5.394869 3.919790 2.186352 2.168723 6.803398 3.433755 1.094814 2.726820 3.926256 4.984480 4.560823 6.270332 5.939756 6.688859 8.105715 5.575160 4.835010 4.911529 5.642284 5.016370 2.520488 7.433402 6.890328 7.413991 4.338045 0.000000 2.118995 7.487398 6.397835 4.904520 7.119381 4.071119 4.646149 2.193750 8.625227 2.664458 3.490488 1.111653 2.657284 2.817074 3.917033 4.099679 4.916704 5.001515 6.343342 6.725697 6.989908 7.069661 6.813747 4.750833 5.615305 8.896902 9.095034 9.231139 2.398289 3.821681 0.000000 2.750947 5.733378 8.272146 6.802410 8.678855 6.114927 6.322812 4.094632 10.217315 4.781779 5.052501 2.818444 2.187998 1.095627 3.449322 2.169010 3.926233 3.444648 4.648185 8.747446 8.882269 8.414955 8.277311 6.804764 7.139840 10.627330 10.734741 10.633868 4.529246 5.001040 2.461701 0.000000 2.620645 5.745401 8.717322 7.303483 9.518727 7.221403 6.251414 4.831958 10.960547 6.115657 4.934684 3.804053 2.168972 3.439602 1.094010 3.923401 2.178657 3.451262 4.658733 9.356176 8.809336 9.094474 9.627059 8.198553 6.635591 11.500749 11.054661 11.590582 6.405344 4.206976 4.351886 4.342556 0.000000 4.665413 3.546359 10.749734 9.264674 11.168937 8.570871 8.703042 6.483669 12.708391 7.203863 7.367226 5.087869 3.453813 2.173664 3.924265 1.094729 3.449013 2.180335 2.701940 11.219769 11.317432 10.862963 10.765876 9.230907 9.453880 13.129221 13.208560 13.103653 6.849973 7.128834 4.668493 2.502042 5.017905 0.000000 4.601529 3.548309 11.111332 9.653504 11.849639 9.406527 8.666221 6.986269 13.329776 8.163884 7.301275 5.705328 3.450612 3.925563 2.171927 3.448812 1.094429 2.182712 2.704608 11.715568 11.275469 11.413932 11.851386 10.315515 9.094152 13.861954 13.486217 13.908204 8.224235 6.610200 5.898980 5.020538 2.518998 4.349966 0.000000 1.9345066 0.0968127 0.0951795 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= 205 205 205 205 205 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 8492 LenP2D= 27222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.40D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 204 204 204 204 204 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -765.534921957077 -765.615177554234 -0.080255597157 -765.741415911550 -0.126238357316 -765.163467477798 0.577948433752 -765.761184094495 -0.597716616697 -765.828106821518 -0.066922727023 -765.829118603835 -0.001011782317 -765.829250740111 -0.000132136276 -765.829271110544 -0.000020370433 -765.829275170521 -0.000004059977 -765.829258085150 0.000017085371 -765.829258272873 -0.000000187723 -765.829258185242 0.000000087631 -765.829258311481 -0.000000126239 -765.829258318766 -0.000000007285 -765.829258318857 -0.000000000090 -765.829258318931 -0.000000000074 -765.829258318937 -0.000000000006 -765.829258319 18 7.629860800584e+02 -4.124849509574e+03 1.422747926052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.01224417e+00 1.59867853e-01 -2.89322655e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005816814 -0.000334953 0.002958439 -0.074663355 -0.000843095 -0.013710511 0.005601690 0.003742520 0.000934534 0.015569021 0.004662891 0.000473633 0.001585571 -0.000536346 -0.000258924 -0.003621911 0.001760573 -0.011752529 -0.008644510 -0.003811569 0.009317159 -0.040997610 -0.001971109 -0.001330919 0.003970510 -0.002313235 -0.000020712 0.010632998 0.004005217 -0.016936391 0.015276183 -0.005806015 0.023776904 0.015669684 0.002444138 -0.005353025 0.005141952 -0.001224714 0.006067257 -0.005765140 -0.016007522 -0.003992163 -0.007607228 0.015117997 0.003833152 0.006607051 -0.016632070 -0.002627057 0.004780174 0.016420321 0.005685423 -0.020774007 -0.000176748 -0.003687979 0.064752128 0.000737430 0.011905188 0.004017915 0.002436411 -0.005487924 0.003017328 -0.000410469 0.006434648 -0.004543935 -0.004090598 0.003951197 -0.004240326 -0.001586336 -0.005748652 0.005302513 0.001825890 -0.003715348 0.004596244 -0.000329661 0.004822739 0.003800360 0.004859044 -0.004194371 0.003416638 0.002314667 0.006189796 0.004857037 -0.005509205 -0.001081897 -0.005434380 0.001120297 -0.005110730 -0.008450042 -0.000492075 0.000806043 -0.000162791 0.000543956 -0.002305267 0.004394556 -0.003117476 0.000326996 0.004052568 0.003086999 0.001868909 -0.003781508 -0.002891041 -0.001749095 -0.004172192 0.003005885 -0.000288522 0.074663355 0.012535853 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.847065989094 -765.847087701336 -0.000021712242 -765.847087603942 0.000000097394 -765.847087768356 -0.000000164413 -765.847087793839 -0.000000025483 -765.847087799421 -0.000000005582 -765.847087799835 -0.000000000414 -765.847087799872 -0.000000000037 -765.847087799873 -0.000000000001 -765.847087800 9 7.617729420586e+02 -4.083080277792e+03 1.402593392275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.015935 -14.013083 -9.963689 -9.961411 -9.953362 -9.946351 -9.933811 -9.931869 -9.931286 -9.929304 -9.927146 -9.924943 -9.922919 -9.918818 -9.918064 -9.917405 -9.909021 -9.904789 -9.891277 -0.874729 -0.835096 -0.799681 -0.790575 -0.738730 -0.713144 -0.699626 -0.690984 -0.687463 -0.638458 -0.604843 -0.573672 -0.568834 -0.558526 -0.534118 -0.519859 -0.509976 -0.477220 -0.463291 -0.437597 -0.428894 -0.421116 -0.411953 -0.399330 -0.395813 -0.392726 -0.385903 -0.376742 -0.370103 -0.366336 -0.354191 -0.345563 -0.341056 -0.332036 -0.324191 -0.311542 -0.308747 -0.302642 -0.298901 -0.293096 -0.292384 -0.291215 -0.255301 -0.249254 -0.241564 -0.224479 -0.206071 -0.109097 -0.064806 -0.057602 -0.051446 -0.012016 -0.011198 0.035778 0.072203 0.078469 0.079413 0.088850 0.096113 0.100580 0.103374 0.108079 0.112158 0.128322 0.131452 0.134358 0.138256 0.146124 0.151868 0.153735 0.166017 0.169467 0.176451 0.176823 0.181342 0.182475 0.191024 0.199306 0.201921 0.217073 0.229572 0.231686 0.245542 0.252215 0.256017 0.260971 0.264458 0.267622 0.277091 0.283045 0.286631 0.289593 0.296459 0.308083 0.312320 0.316150 0.320209 0.329740 0.332517 0.337669 0.341895 0.347319 0.350912 0.357194 0.366850 0.368811 0.378264 0.381451 0.384685 0.386198 0.394214 0.395119 0.404488 0.407018 0.412857 0.416737 0.419738 0.426166 0.427489 0.433034 0.445023 0.455108 0.456945 0.462703 0.484253 0.494079 0.510986 0.516096 0.529391 0.546580 0.573364 0.586260 0.589965 0.601775 0.606574 0.614291 0.623106 0.630914 0.635825 0.654118 0.676359 0.683925 0.690940 0.699989 0.732954 0.751820 0.763448 0.791621 0.849238 0.855581 0.867162 0.889522 0.905685 0.914907 0.937991 0.943926 0.964522 0.974678 0.981835 0.990828 1.003108 1.029769 1.036277 1.040707 1.052728 1.059794 1.073526 1.085790 1.106190 1.109017 1.143720 1.154206 1.163339 1.187248 1.222566 1.240289 1.270085 1.331063 1.338380 1.388559 1.394052 1.438719 1.466478 1.514177 22.267906 22.328757 22.490202 22.501047 22.535634 22.551264 22.562761 22.581646 22.590350 22.640913 22.650330 22.661811 22.665654 22.693070 22.719025 22.754282 22.772786 31.485106 31.546957 22.045263 22.048184 15.954478 15.955904 15.955486 15.947798 15.954791 15.954931 15.955714 15.954119 15.954551 15.954565 15.954361 15.954506 15.954122 15.954525 15.956857 15.958999 15.957706 1.903249 2.171912 1.532510 1.573107 1.486256 1.599705 1.616553 1.586037 1.613161 1.519170 1.646025 1.446094 1.456199 1.547365 1.404072 1.381953 1.219373 1.478775 1.140612 1.332616 1.189723 1.249567 1.297183 1.211734 1.198604 1.214811 1.186861 1.039974 1.119049 1.544448 1.111809 1.337532 1.138963 1.253937 1.277772 1.297982 1.180117 1.428851 1.966361 1.094051 1.473400 1.328376 1.383050 1.150977 1.138718 1.536319 1.554695 1.548731 1.635440 1.391155 1.380916 1.866405 1.636703 1.834724 1.229198 1.071716 1.193355 1.456287 1.201318 1.117446 1.656150 1.204755 1.066682 1.194551 1.261082 1.277638 1.328629 1.462531 1.217677 1.322510 1.281327 1.033556 1.388404 1.275458 1.226220 1.094278 0.873877 1.695919 1.298178 1.377761 1.328081 1.050495 1.569417 1.554274 1.414665 1.462145 1.312328 1.387663 1.360686 1.408921 1.267962 1.167600 1.406827 1.405493 1.349718 1.595342 1.498061 1.425762 1.505535 1.793598 1.839342 1.868486 1.698232 1.498281 1.685884 1.819709 1.810641 1.737121 1.593338 1.845868 2.082998 1.718749 1.738479 1.997543 2.143312 2.083837 1.778565 1.932571 1.953316 2.072085 2.096677 1.817860 1.655436 2.102832 2.070705 1.618851 2.404897 2.113412 1.967852 2.020571 2.303358 2.034628 2.764589 2.349481 2.474531 2.456619 2.490568 2.791349 2.559948 2.117631 1.943508 2.048171 2.244971 1.905462 2.062186 2.230686 2.278504 2.326082 3.271036 3.193169 2.921466 2.826876 2.893130 2.913347 2.959200 2.987072 3.040586 3.071487 3.054016 3.074335 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H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15966 0.83040 0.87493 0.75848 0.95112 0.86274 1.13076 -0.01940 0.28676 0.23810 1.16044 0.82963 0.95239 0.76554 1.05995 0.82318 0.81984 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0.81404 0.75388 0.55281 0.91844 0.84121 0.85412 0.03780 0.21884 0.19480 1.17441 0.81400 0.75443 0.57130 0.91953 0.83653 0.84602 0.08074 0.18827 0.18002 1.17441 0.81403 0.75553 0.55825 0.93246 0.82605 0.84438 0.11140 0.16911 0.16515 1.17429 0.81410 0.75380 0.39673 0.86600 0.87624 0.88790 -0.09695 -0.00878 -0.05569 1.17460 0.81365 0.78735 0.33188 0.95329 0.78857 0.78691 0.13936 0.23886 0.24469 0.51297 0.28166 0.51203 0.28172 0.51409 0.27235 0.51375 0.27335 0.51568 0.24689 0.51540 0.24744 0.51064 0.27773 0.51055 0.27775 0.51061 0.26583 0.51502 0.25778 0.51108 0.21564 0.51343 0.26262 0.51373 0.23604 0.51172 0.22869 0.51320 0.23185 0.51327 0.22950 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.073536 -0.026908 -0.538845 0.508183 -0.359180 -0.422583 -0.391964 0.442196 -0.681871 -0.374320 -0.379600 -0.390986 0.264776 -0.338193 -0.360328 -0.365247 -0.350769 0.392370 -0.259172 0.205369 0.206253 0.213562 0.212892 0.237425 0.237158 0.211629 0.211701 0.223558 0.227202 0.273276 0.223951 0.250227 0.259590 0.254953 0.257229 0.00000 3.03103007e+00 1.12686158e-01 -4.43114022e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7041 0.2864 -1.1263 7.7913 -148.7261 -112.9724 -102.8410 -4.3724 -1.2656 4.6059 -27.2130 8.5408 18.6722 -4.3724 -1.2656 4.6059 547.1885 -6.0708 1.3529 -33.0010 37.3509 15.3396 -13.6138 4.9617 3.3990 -18.8089 -18065.6836 -406.0897 -555.7868 -322.7746 8.8391 -13.3031 -28.4489 97.8330 -28.1303 -2406.9281 -2319.8660 -159.1583 65.6286 47.0822 5.5007 0 -765.8470878 7.022E-9 3.875E-5 -20.2321649,6.3498688,13.8822961,-3.2507892,-0.94093,3.4243541 C01 [X(C17H16N2)] 3.0310301 0.1126862 -0.443114 @ 0.000131941 0.000039198 -0.000043169 -0.000034988 -0.000014524 -0.000002230 -0.000009247 0.000060198 -0.000002230 -0.000048838 -0.000001529 0.000031138 -0.000000334 -0.000063476 0.000001989 0.000036267 -0.000010647 -0.000001172 0.000062072 0.000008689 -0.000010763 0.000125055 0.000025335 0.000019855 0.000010657 -0.000012191 0.000003833 -0.000042864 0.000005777 -0.000004021 -0.000080921 -0.000007266 -0.000031642 -0.000135927 -0.000068794 0.000100987 -0.000174534 -0.000028511 -0.000043798 0.000068070 0.000003351 0.000029948 0.000097314 0.000000743 0.000000557 -0.000040925 0.000011329 0.000004037 -0.000045701 -0.000020270 -0.000003589 0.000036455 -0.000002839 -0.000001805 0.000026039 0.000019729 0.000006607 0.000003311 0.000001619 0.000005347 0.000006398 -0.000011420 -0.000004423 -0.000002653 0.000004974 -0.000010476 0.000000176 0.000009124 0.000000350 -0.000001265 0.000004810 0.000004533 -0.000004336 -0.000001505 -0.000002104 -0.000002700 0.000003151 -0.000002185 -0.000001437 0.000006680 0.000001828 0.000003236 0.000010517 0.000001626 0.000003502 0.000002165 0.000005492 0.000009028 -0.000000693 -0.000000834 0.000026449 0.000013966 -0.000034045 -0.000012524 0.000015816 -0.000011783 -0.000017784 -0.000004271 0.000000048 0.000013155 -0.000003621 -0.000002615 -0.000002149 0.000004385 -0.000005290 232.19529999999992 AuxInfo=1/0/N:9,5,3,6,7,10,11,16,17,14,15,19,12,4,18,8,13,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,19.2/rA:35N2N1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;;s5;s6s8;s7s8;s1s8;s1;s13;s13;s14;s15;s16s17;s2s18;s3;s3;s5;s5;s6;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000170100 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:9,5,3,6,7,10,11,16,17,14,15,19,12,4,18,8,13,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,19.2/rA:35N2N1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;;s5;s6s8;s7s8;s1s8;s1;s13;s13;s14;s15;s16s17;s2s18;s3;s3;s5;s5;s6;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5716.inp" -scrdir="/scratch/" chk=000170100-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 000170100 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000158 0.000049 0.091004 0.029227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.893176e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1152.8668689320 222 520 222 66 66 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:9,5,3,6,7,10,11,16,17,14,15,19,12,4,18,8,13,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,19.2/rA:35N2N1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;;s5;s6s8;s7s8;s1s8;s1;s13;s13;s14;s15;s16s17;s2s18;s3;s3;s5;s5;s6;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.893498 0.000000 6.658089 13.506822 0.000000 5.166349 11.998474 1.518863 0.000000 7.336329 14.073348 1.556909 2.556069 0.000000 4.894813 11.467612 2.558879 1.419519 3.450129 0.000000 4.324843 11.208315 2.557763 1.424360 3.352889 2.440636 0.000000 2.439123 9.158130 4.379212 2.860898 5.150157 2.458507 2.452857 0.000000 8.847619 15.610284 2.575256 3.927917 1.542961 4.803459 4.729139 6.651533 0.000000 3.709255 10.095844 3.855532 2.460574 4.664594 1.409013 2.817179 1.421824 6.105252 0.000000 2.921897 9.804969 3.854380 2.465437 4.591900 2.825187 1.404687 1.424372 6.044882 2.450127 0.000000 1.312481 7.710957 5.847111 4.328872 6.567937 3.794353 3.806175 1.468157 8.086067 2.497550 2.525052 0.000000 1.412103 5.483043 8.045986 6.544834 8.687393 6.161664 5.733737 3.746790 10.210877 4.878355 4.330668 2.382529 0.000000 2.497265 4.914350 8.724276 7.223482 9.234752 6.644610 6.585129 4.406442 10.777222 5.293846 5.225596 2.994339 1.428032 0.000000 2.430833 4.913184 8.978825 7.508314 9.701723 7.260085 6.558257 4.824744 11.192853 6.035628 5.173634 3.573041 1.424665 2.456176 0.000000 3.769734 3.571457 10.128294 8.625730 10.630007 8.027144 7.964787 5.798502 12.172800 6.660334 6.591143 4.365725 2.460018 1.405057 2.829703 0.000000 3.725203 3.572564 10.346770 8.863828 11.038421 8.540645 7.941898 6.120218 12.542500 7.260577 6.549382 4.778622 2.457699 2.831171 1.403183 2.459082 0.000000 4.259185 2.634576 10.880047 9.373703 11.473460 8.891419 8.576329 6.543157 13.006693 7.542110 7.172817 5.110115 2.848471 2.453143 2.452554 1.423308 1.425554 0.000000 5.696571 1.197012 12.312949 10.805354 12.890204 10.293597 10.012251 7.968499 14.425808 8.929912 8.608820 6.526036 4.286036 3.767069 3.766218 2.481730 2.483428 1.437566 0.000000 7.263361 14.035707 1.107414 2.166690 2.179395 2.691527 3.434304 4.885341 2.790480 4.085252 4.609850 6.325143 8.620825 9.240358 9.585803 10.636540 10.935212 11.425862 12.848786 0.000000 6.994212 13.887129 1.107928 2.166260 2.177367 3.399741 2.730296 4.881839 2.785798 4.582366 4.107570 6.329155 8.404362 9.225370 9.198407 10.617689 10.592566 11.252678 12.690177 1.780115 0.000000 7.000466 13.679216 2.185692 2.780627 1.107760 3.845544 3.096073 5.042961 2.184593 4.849811 4.276951 6.396921 8.336917 8.922173 9.300056 10.297711 10.628422 11.094457 12.502007 3.091352 2.528545 0.000000 7.272402 13.833812 2.185149 2.783250 1.107678 3.242014 3.732019 5.050192 2.185240 4.388747 4.762978 6.397058 8.558428 8.941878 9.686038 10.321382 10.972847 11.273703 12.666696 2.529040 3.089685 1.773215 0.000000 5.851437 12.227814 2.762340 2.177523 3.558739 1.096623 3.436078 3.449714 4.709032 2.173357 3.921799 4.669594 7.050912 7.415427 8.189120 8.768175 9.427997 9.698552 11.072754 2.471838 3.714605 4.214118 3.180430 0.000000 4.993862 11.798095 2.754217 2.179508 3.384092 3.433989 1.097045 3.445451 4.567256 3.914203 2.168585 4.690768 6.381651 7.325726 7.062679 8.671933 8.451092 9.185460 10.609573 3.763353 2.540894 2.911178 4.020668 4.341664 0.000000 9.336770 16.092243 2.841105 4.253238 2.199267 4.906234 5.283893 7.022502 1.106286 6.281220 6.579619 8.464216 10.693962 11.221685 11.710175 12.620891 13.056326 13.489549 14.908269 2.603326 3.150638 3.110969 2.552464 4.575466 5.264888 0.000000 9.124164 15.957589 2.841482 4.251084 2.199207 5.326819 4.851797 7.016550 1.106340 6.613343 6.233532 8.463324 10.515346 11.204952 11.389762 12.600450 12.765201 13.338072 14.766611 3.156283 2.598439 2.551244 3.111371 5.350788 4.468499 1.786258 0.000000 9.428800 16.073209 3.538927 4.747046 2.198262 5.563178 5.456579 7.310149 1.105137 6.795565 6.706292 8.697876 10.756475 11.244243 11.775646 12.620773 13.097752 13.501248 14.901697 3.805790 3.801692 2.529791 2.530298 5.463218 5.263244 1.786548 1.786600 0.000000 4.016012 9.848580 4.733399 3.452469 5.492727 2.175959 3.914750 2.182184 6.884599 1.097583 3.445276 2.705673 4.955770 5.133900 6.176845 6.421580 7.278082 7.395193 8.721067 4.784185 5.528550 5.767964 5.065615 2.502110 5.011763 6.946757 7.477492 7.543102 0.000000 2.593414 9.290569 4.742554 3.464696 5.394869 3.919790 2.186351 2.168722 6.803398 3.433755 1.094814 2.726820 3.926256 4.984480 4.560823 6.270333 5.939756 6.688860 8.105715 5.575160 4.835010 4.911529 5.642285 5.016370 2.520487 7.433402 6.890328 7.413990 4.338045 0.000000 2.118994 7.487398 6.397834 4.904520 7.119381 4.071120 4.646148 2.193751 8.625227 2.664458 3.490489 1.111653 2.657284 2.817074 3.917034 4.099680 4.916704 5.001516 6.343342 6.725698 6.989908 7.069661 6.813747 4.750832 5.615305 8.896902 9.095035 9.231139 2.398289 3.821681 0.000000 2.750947 5.733377 8.272146 6.802410 8.678856 6.114927 6.322812 4.094633 10.217315 4.781780 5.052501 2.818444 2.187998 1.095627 3.449322 2.169010 3.926233 3.444649 4.648185 8.747447 8.882269 8.414955 8.277311 6.804763 7.139840 10.627330 10.734742 10.633868 4.529246 5.001041 2.461701 0.000000 2.620646 5.745400 8.717322 7.303483 9.518728 7.221403 6.251414 4.831958 10.960546 6.115658 4.934684 3.804053 2.168973 3.439602 1.094010 3.923402 2.178657 3.451262 4.658733 9.356177 8.809336 9.094474 9.627060 8.198553 6.635591 11.500749 11.054662 11.590582 6.405344 4.206976 4.351887 4.342557 0.000000 4.665413 3.546359 10.749733 9.264674 11.168937 8.570871 8.703041 6.483669 12.708390 7.203863 7.367226 5.087868 3.453813 2.173664 3.924264 1.094728 3.449013 2.180335 2.701940 11.219769 11.317431 10.862962 10.765876 9.230907 9.453879 13.129221 13.208560 13.103653 6.849973 7.128834 4.668492 2.502041 5.017905 0.000000 4.601530 3.548310 11.111331 9.653505 11.849639 9.406528 8.666221 6.986270 13.329776 8.163884 7.301275 5.705328 3.450613 3.925563 2.171927 3.448813 1.094430 2.182712 2.704608 11.715569 11.275469 11.413932 11.851387 10.315515 9.094152 13.861954 13.486218 13.908204 8.224235 6.610200 5.898980 5.020539 2.518997 4.349966 0.000000 C17H16N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:9,5,3,6,7,10,11,16,17,14,15,19,12,4,18,8,13,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,19.2/rA:35N2N1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;;s5;s6s8;s7s8;s1s8;s1;s13;s13;s14;s15;s16s17;s2s18;s3;s3;s5;s5;s6;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9345066 0.0968127 0.0951795 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= 10731 NPrTT= 55062 LenC2= 8492 LenP2D= 27222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.40D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 204 204 204 204 204 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -765.580878270506 -765.675752941262 -0.094874670756 -765.743244443003 -0.067491501741 -765.186238424580 0.557006018423 -765.785477019617 -0.599238595037 -765.844918284295 -0.059441264678 -765.846769413220 -0.001851128925 -765.847021859746 -0.000252446526 -765.847064102626 -0.000042242880 -765.847085483580 -0.000021380954 -765.847094883921 -0.000009400341 -765.847094997202 -0.000000113281 -765.847095017481 -0.000000020279 -765.847095103443 -0.000000085962 -765.847095120887 -0.000000017444 -765.847095121711 -0.000000000824 -765.847095121797 -0.000000000087 -765.847095121810 -0.000000000012 -765.847095122 18 7.617728172784e+02 -4.083080011202e+03 1.402593229869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923072. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.39D+03 2.79D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 3.87D+02 6.29D+00. 105 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.92D+00 1.90D-01. 105 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 8.24D-04 3.31D-03. 71 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 2.65D-07 8.43D-05. 10 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.79D-11 7.12D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 5.85D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 503 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 468.131 -1.785 163.320 -13.148 -0.433 105.321 800.277 -12.810 346.999 -40.363 3.288 172.762 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2111.900S Thu Sep 7 02:20:45 2017 -14.01593 -14.01308 -9.96369 -9.96141 -9.95337 -9.94635 -9.93382 -9.93188 -9.93129 -9.92930 -9.92715 -9.92494 -9.92292 -9.91882 -9.91807 -9.91741 -9.90902 -9.90479 -9.89128 -0.87473 -0.83510 -0.79968 -0.79058 -0.73873 -0.71314 -0.69963 -0.69099 -0.68746 -0.63846 -0.60484 -0.57367 -0.56883 -0.55853 -0.53412 -0.51986 -0.50998 -0.47722 -0.46329 -0.43760 -0.42890 -0.42112 -0.41195 -0.39933 -0.39581 -0.39273 -0.38590 -0.37674 -0.37011 -0.36634 -0.35419 -0.34556 -0.34106 -0.33204 -0.32419 -0.31154 -0.30875 -0.30264 -0.29890 -0.29310 -0.29239 -0.29122 -0.25530 -0.24926 -0.24156 -0.22448 -0.20607 -0.10910 -0.06481 -0.05760 -0.05145 -0.01202 -0.01120 0.03577 0.07219 0.07846 0.07941 0.08885 0.09611 0.10058 0.10337 0.10807 0.11216 0.12832 0.13146 0.13436 0.13825 0.14612 0.15187 0.15373 0.16602 0.16947 0.17645 0.17682 0.18134 0.18248 0.19100 0.19929 0.20192 0.21707 0.22958 0.23168 0.24554 0.25220 0.25600 0.26096 0.26446 0.26760 0.27710 0.28304 0.28662 0.28959 0.29646 0.30806 0.31232 0.31613 0.32020 0.32974 0.33251 0.33765 0.34187 0.34733 0.35090 0.35719 0.36686 0.36882 0.37825 0.38145 0.38468 0.38618 0.39420 0.39512 0.40447 0.40700 0.41285 0.41675 0.41973 0.42616 0.42750 0.43303 0.44502 0.45510 0.45694 0.46270 0.48426 0.49408 0.51098 0.51610 0.52939 0.54658 0.57337 0.58628 0.58997 0.60178 0.60658 0.61430 0.62311 0.63092 0.63582 0.65413 0.67636 0.68393 0.69097 0.69998 0.73298 0.75182 0.76345 0.79163 0.84923 0.85556 0.86715 0.88953 0.90568 0.91490 0.93800 0.94392 0.96452 0.97468 0.98184 0.99083 1.00310 1.02975 1.03627 1.04069 1.05272 1.05978 1.07352 1.08578 1.10619 1.10902 1.14372 1.15419 1.16333 1.18723 1.22255 1.24029 1.27009 1.33105 1.33838 1.38856 1.39404 1.43872 1.46649 1.51419 22.26790 22.32876 22.49020 22.50104 22.53564 22.55126 22.56276 22.58164 22.59035 22.64092 22.65033 22.66181 22.66565 22.69307 22.71903 22.75428 22.77279 31.48510 31.54695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.073544 -0.026901 -0.538992 0.508122 -0.359128 -0.422501 -0.391985 0.442175 -0.681865 -0.374385 -0.379481 -0.390949 0.264749 -0.338161 -0.360364 -0.365259 -0.350685 0.392316 -0.259167 0.205402 0.206298 0.213568 0.212895 0.237403 0.237166 0.211636 0.211693 0.223554 0.227206 0.273280 0.223947 0.250196 0.259607 0.254956 0.257197 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C C C C C C C C C -0.073544 -0.026901 -0.127292 0.508122 0.067335 -0.185098 -0.154819 0.442175 -0.034981 -0.147179 -0.106200 -0.167002 0.264749 -0.087965 -0.100756 -0.110303 -0.093488 0.392316 -0.259167 0.00000 3.03765104e+00 -3.28126914e-01 -2.46603715e-01 4.68130928e+02 -1.78502669e+00 1.63319509e+02 -1.31481870e+01 -4.32670899e-01 1.05321367e+02 -4.7171 -0.0005 -0.0001 0.0003 2.0753 4.6705 20.5588 25.9283 43.7228 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4683 25.8776 43.6742 44.3642 65.4898 82.5807 113.7627 128.0495 163.9929 167.5944 228.5497 234.1637 244.4396 298.9316 310.9956 346.1651 379.9863 406.7855 410.8744 451.9885 458.3410 491.2187 536.4092 548.3108 568.5748 590.8177 633.2804 643.1199 715.4457 732.0269 744.8731 747.6964 786.7898 826.9011 828.7912 839.8763 848.3502 861.5858 865.4404 871.8281 893.4948 960.7140 962.8531 977.7267 987.4508 997.6630 1003.7344 1009.9202 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