Gaussian 09 GINC-KIMIK2065 CBGUSER 000024510 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:9,7,8,15,16,5,6,13,14,4,11,12,10,3,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:33OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2;s10;s3s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16326.inp" -scrdir="/scratch/" chk=000024510.chk nprocshared=4 mem=3GB #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 000024510 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 4 10 10 12 32 33 5 6 17 7 18 19 8 20 21 9 22 23 9 24 25 26 27 11 12 13 14 15 28 16 29 16 30 31 1.4262 1.3608 1.2213 1.4129 1.0105 1.0115 1.5295 1.5287 1.0972 1.5289 1.0943 1.0977 1.5293 1.0968 1.0963 1.526 1.0967 1.096 1.526 1.0958 1.097 1.0971 1.0958 1.4847 1.381 1.3821 1.3947 1.3949 1.086 1.3949 1.0871 1.3947 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 12 12 32 1 1 1 5 5 6 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 1 1 2 10 10 12 3 3 11 11 11 15 12 12 16 13 13 16 14 14 15 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 32 33 33 5 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 2 11 11 12 13 13 11 14 14 15 28 28 16 29 29 16 30 30 15 31 31 115.9814 120.8343 119.6921 119.4602 109.7846 108.6971 108.3846 111.6157 109.9615 108.3225 112.1154 112.5518 108.5919 108.5767 108.5148 106.2541 112.1703 109.4068 109.907 109.1254 108.6024 107.512 111.6002 109.8269 109.5105 109.5289 109.4716 106.782 111.6336 109.5666 109.64 109.6337 109.4266 106.8201 111.6882 109.397 109.6601 109.3866 109.6692 106.9204 126.0465 110.6941 123.2594 120.3738 117.6849 121.9412 121.8508 119.1089 119.0403 119.0126 122.6911 118.2898 120.0079 120.7724 119.2196 120.007 120.0167 119.9759 119.9909 120.0103 119.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 10 10 10 4 4 32 32 33 33 1 1 1 6 6 6 17 17 17 1 1 1 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 2 2 10 10 13 13 10 10 12 12 3 3 11 11 11 11 28 28 12 12 29 29 13 13 30 30 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 10 10 12 12 12 12 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 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 6 17 2 11 11 14 11 14 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 12 13 12 13 3 14 3 14 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 59.0967 -178.5568 -61.0272 29.997 -149.9431 -1.1739 178.7847 -179.8343 0.1243 67.5292 -55.2293 -172.5809 -53.0667 -175.8253 66.8232 -173.3104 63.931 -53.4205 -68.2531 170.5044 52.6723 52.9768 -68.2657 173.9023 174.1777 52.9353 -64.8968 53.9413 -67.7228 175.3168 178.9223 57.2582 -59.7022 -65.9936 172.3423 55.3819 -53.7661 -175.4065 67.6628 67.6379 -54.0024 -170.9331 -175.4411 62.9186 -54.0121 -54.4939 66.7551 -176.2796 67.3424 -171.4086 -54.4433 -175.8919 -54.6429 62.3223 54.3924 -66.8626 176.1729 175.9939 54.7389 -62.2256 -67.1602 171.5848 54.6203 149.9457 -30.06 -29.9964 149.9979 -0.0458 179.9957 179.9601 0.0016 179.999 -0.9482 -0.0068 179.046 -179.9529 0.0335 0.0068 179.9932 0.0036 179.7997 -179.0911 0.705 -0.0099 -179.9565 -179.9965 0.0569 0.0047 179.9513 -179.7915 0.1551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 198 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= 8515 NPrTT= 43165 LenC2= 7911 LenP2D= 26340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.40D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00399 0.00564 0.00570 0.00659 0.00985 0.01523 0.01872 0.01888 0.01957 0.02005 0.02090 0.02107 0.02137 0.02158 0.02158 0.02195 0.02240 0.02258 0.03672 0.03880 0.04037 0.04199 0.04681 0.04837 0.04877 0.04943 0.05530 0.05762 0.06088 0.06231 0.06588 0.07549 0.07971 0.08093 0.08111 0.08119 0.08236 0.08344 0.09177 0.12035 0.12182 0.13413 0.15234 0.15683 0.15786 0.16000 0.16002 0.16010 0.16025 0.17173 0.21377 0.21886 0.22406 0.24326 0.24632 0.24827 0.25168 0.27793 0.27972 0.28181 0.29072 0.29619 0.29884 0.30019 0.33597 0.33957 0.33961 0.34002 0.34025 0.34047 0.34093 0.34134 0.34148 0.34162 0.34328 0.34874 0.35161 0.35232 0.35286 0.35421 0.38869 0.41831 0.42721 0.44764 0.45316 0.45723 0.46180 0.46605 0.46974 0.49175 0.51460 0.72175 0.89262 RFO step: Lambda=-1.19215771D-07. 1 2 3 0.00183550 0.00000189 0.00000000 0.00000077 0.00000011 0.00000011 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.85010 2.63406 2.40833 2.60803 1.94153 1.92090 2.91542 2.90452 2.08897 2.92238 2.08785 2.09729 2.92473 2.09635 2.08955 2.92555 2.09323 2.09160 2.92556 2.09181 2.09285 2.09860 2.09216 2.78530 2.73084 2.69257 2.70601 2.65045 2.06654 2.64821 2.07286 2.68839 2.06780 2.07177 2.04150 2.05602 2.10104 2.12612 1.90720 1.84366 1.86629 1.96686 1.92388 1.95110 1.95685 1.90852 1.87307 1.94401 1.91275 1.86503 1.96233 1.87348 1.90865 1.91094 1.93433 1.87089 1.94182 1.90428 1.91458 1.90543 1.92762 1.86850 1.94304 1.91395 1.90308 1.92744 1.90585 1.86880 1.93701 1.90767 1.92319 1.90874 1.92171 1.86400 2.12168 1.97664 2.18485 2.09322 2.10663 2.08334 2.12005 2.09965 2.06349 2.12153 2.05572 2.10593 2.11192 2.07347 2.09780 2.07710 2.10417 2.10192 2.10900 2.08231 2.09188 1.45668 -2.70621 -0.62549 0.02026 -3.12684 0.00276 -3.13918 -3.13955 0.00170 1.14314 -1.02189 -3.03881 -0.90078 -3.06581 1.20045 -3.09388 1.02427 -0.99265 -1.18555 2.99508 0.97095 0.89568 -1.20688 3.05218 3.07397 0.97141 -1.05271 0.94259 -1.16073 3.08071 3.08770 0.98438 -1.05737 -1.13545 3.04441 1.00267 -0.93174 -3.07002 1.17210 1.14907 -0.98920 -3.03027 -3.07386 1.07105 -0.97002 -0.98075 1.12587 -3.11406 1.12189 -3.05467 -1.01141 -3.11133 -1.00470 1.03855 0.97336 -1.13263 3.10753 3.10385 0.99786 -1.04517 -1.12885 3.04834 1.00532 -3.13841 0.00538 -0.00257 3.14122 0.00252 -3.13874 -3.14124 0.00069 3.13879 -0.00472 -0.00062 3.13906 3.14158 0.00016 -0.00034 3.14142 0.00019 -3.14150 -3.13944 0.00206 -0.00009 -3.14148 3.14133 -0.00006 0.00017 3.14156 -3.14133 0.00006 -0.00002 0.00013 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00001 0.00002 0.00003 0.00001 0.00004 0.00000 0.00002 0.00000 0.00000 0.00006 0.00002 0.00001 -0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00006 -0.00003 -0.00003 -0.00006 0.00005 0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 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 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00013 0.00006 -0.00003 -0.00002 0.00000 0.00002 0.00009 -0.00009 -0.00002 0.00002 0.00001 0.00000 -0.00005 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00003 -0.00002 -0.00006 0.00000 -0.00002 -0.00001 0.00001 0.00016 0.00003 0.00004 -0.00007 -0.00003 0.00010 -0.00006 0.00004 0.00000 -0.00004 0.00001 -0.00015 0.00010 0.00007 -0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00005 0.00001 -0.00003 0.00007 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00006 0.00003 0.00005 -0.00004 0.00000 -0.00003 -0.00001 -0.00005 0.00012 -0.00007 -0.00015 0.00015 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00005 0.00005 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00003 -0.00005 0.00002 0.00233 0.00241 0.00238 -0.00052 -0.00041 -0.00002 -0.00004 0.00010 0.00009 0.00025 0.00027 0.00030 0.00013 0.00014 0.00017 0.00016 0.00017 0.00021 -0.00010 -0.00009 -0.00007 -0.00005 -0.00004 -0.00002 -0.00006 -0.00005 -0.00003 -0.00013 -0.00014 -0.00019 -0.00027 -0.00028 -0.00033 -0.00025 -0.00026 -0.00032 -0.00002 0.00002 -0.00005 -0.00002 0.00002 -0.00005 -0.00007 -0.00003 -0.00010 0.00003 0.00008 0.00007 0.00003 0.00008 0.00008 0.00010 0.00015 0.00015 0.00004 -0.00005 -0.00002 0.00000 -0.00009 -0.00006 0.00004 -0.00004 -0.00001 -0.00012 -0.00028 0.00000 -0.00016 -0.00002 -0.00001 0.00013 0.00014 0.00001 0.00002 -0.00015 -0.00013 -0.00006 -0.00006 -0.00007 -0.00008 0.00008 -0.00007 0.00006 -0.00009 0.00000 -0.00005 0.00001 -0.00005 0.00000 0.00005 0.00014 0.00019 -0.00014 0.00022 -0.00001 0.00003 -0.00004 -0.00003 -0.00018 0.00017 0.00003 -0.00004 -0.00002 -0.00003 0.00006 -0.00004 0.00000 -0.00003 -0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00006 0.00000 -0.00010 0.00014 0.00001 0.00005 0.00006 0.00005 0.00012 0.00001 0.00003 0.00001 -0.00001 0.00009 0.00011 0.00004 -0.00015 -0.00001 -0.00012 0.00024 -0.00016 0.00000 0.00006 0.00010 0.00021 -0.00032 -0.00016 0.00008 0.00008 -0.00007 0.00011 -0.00003 0.00006 0.00002 -0.00008 0.00008 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-0.00012 -0.00013 -0.00013 -0.00006 -0.00007 -0.00007 0.00037 0.00028 0.00035 0.00024 0.00015 0.00022 0.00016 0.00007 0.00014 -0.00019 -0.00028 -0.00023 -0.00009 -0.00018 -0.00014 -0.00002 -0.00011 -0.00007 -0.00009 -0.00011 -0.00013 0.00004 0.00002 -0.00001 -0.00006 -0.00008 -0.00010 0.00044 0.00057 0.00048 0.00050 0.00063 0.00054 0.00050 0.00063 0.00054 -0.00025 -0.00040 -0.00036 -0.00012 -0.00027 -0.00022 -0.00021 -0.00035 -0.00031 -0.00121 -0.00109 -0.00064 -0.00052 0.00039 0.00050 0.00027 0.00037 -0.00013 0.00000 -0.00001 0.00012 -0.00031 -0.00027 -0.00041 -0.00037 -0.00032 -0.00035 -0.00046 -0.00048 0.00008 -0.00003 0.00004 -0.00007 0.00029 0.00040 0.00031 0.00042 2.85009 2.63434 2.40830 2.60804 1.94150 1.92089 2.91533 2.90460 2.08898 2.92236 2.08783 2.09726 2.92475 2.09635 2.08955 2.92550 2.09320 2.09161 2.92557 2.09179 2.09283 2.09855 2.09217 2.78522 2.73101 2.69257 2.70608 2.65048 2.06657 2.64826 2.07287 2.68840 2.06780 2.07177 2.04175 2.05616 2.10112 2.12590 1.90716 1.84364 1.86647 1.96674 1.92388 1.95112 1.95697 1.90858 1.87285 1.94392 1.91281 1.86510 1.96228 1.87358 1.90865 1.91099 1.93434 1.87079 1.94190 1.90426 1.91451 1.90547 1.92758 1.86850 1.94309 1.91408 1.90304 1.92736 1.90581 1.86879 1.93711 1.90772 1.92306 1.90876 1.92169 1.86396 2.12185 1.97650 2.18482 2.09305 2.10677 2.08336 2.12006 2.09973 2.06339 2.12157 2.05557 2.10605 2.11196 2.07339 2.09783 2.07706 2.10417 2.10195 2.10902 2.08229 2.09188 1.46030 -2.70277 -0.62194 0.01948 -3.12707 0.00299 -3.13905 -3.13935 0.00179 1.14290 -1.02215 -3.03906 -0.90090 -3.06594 1.20032 -3.09394 1.02420 -0.99271 -1.18518 2.99535 0.97130 0.89592 -1.20673 3.05240 3.07414 0.97149 -1.05257 0.94240 -1.16101 3.08047 3.08761 0.98419 -1.05751 -1.13547 3.04430 1.00260 -0.93183 -3.07012 1.17196 1.14911 -0.98918 -3.03028 -3.07392 1.07097 -0.97013 -0.98032 1.12644 -3.11358 1.12239 -3.05404 -1.01087 -3.11083 -1.00407 1.03909 0.97311 -1.13303 3.10717 3.10374 0.99759 -1.04539 -1.12905 3.04799 1.00501 -3.13962 0.00429 -0.00321 3.14071 0.00291 -3.13824 -3.14097 0.00106 3.13865 -0.00472 -0.00063 3.13918 3.14127 -0.00010 -0.00076 3.14106 -0.00014 3.14134 -3.13990 0.00158 -0.00001 -3.14151 3.14136 -0.00014 0.00046 -3.14122 -3.14101 0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000017 0.007712 0.001836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.393382e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 4 10 10 12 32 33 5 6 17 7 18 19 8 20 21 9 22 23 9 24 25 26 27 11 12 13 14 15 28 16 29 16 30 31 1.5082 1.3939 1.2744 1.3801 1.0274 1.0165 1.5428 1.537 1.1054 1.5465 1.1048 1.1098 1.5477 1.1093 1.1057 1.5481 1.1077 1.1068 1.5481 1.1069 1.1075 1.1105 1.1071 1.4739 1.4451 1.4248 1.432 1.4026 1.0936 1.4014 1.0969 1.4226 1.0942 1.0963 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 12 12 32 1 1 1 5 5 6 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 1 1 2 10 10 12 3 3 11 11 11 15 12 12 16 13 13 16 14 14 15 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 32 33 33 5 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 2 11 11 12 13 13 11 14 14 15 28 28 16 29 29 16 30 30 15 31 31 116.9693 117.8015 120.3806 121.8179 109.2744 105.6337 106.9308 112.6926 110.2304 111.7899 112.1195 109.3501 107.3192 111.3835 109.5928 106.8581 112.4332 107.3425 109.3578 109.489 110.829 107.1941 111.2579 109.1071 109.6973 109.1729 110.4445 107.0569 111.3281 109.6615 109.0387 110.4339 109.1971 107.0745 110.9825 109.3013 110.1908 109.3626 110.1059 106.7993 121.5635 113.2529 125.1827 119.9325 120.7008 119.3666 121.4698 120.3009 118.2293 121.5547 117.7842 120.6611 121.0041 118.8011 120.1949 119.0088 120.5599 120.4313 120.8365 119.3075 119.856 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 10 10 10 4 4 32 32 33 33 1 1 1 6 6 6 17 17 17 1 1 1 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 2 2 10 10 13 13 10 10 12 12 3 3 11 11 11 11 28 28 12 12 29 29 13 13 30 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 10 10 12 12 12 12 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 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 6 17 2 11 11 14 11 14 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 12 13 12 13 3 14 3 14 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 83.4617 -155.0547 -35.8379 1.161 -179.1549 0.1583 -179.8615 -179.883 0.0972 65.4972 -58.5501 -174.111 -51.6109 -175.6581 68.7809 -177.2663 58.6865 -56.8745 -67.927 171.6052 55.6315 51.3185 -69.1493 174.877 176.1257 55.6579 -60.3158 54.0066 -66.5051 176.5114 176.9122 56.4006 -60.5829 -65.0563 174.4321 57.4486 -53.3851 -175.899 67.1561 65.837 -56.6769 -173.6218 -176.1194 61.3666 -55.5782 -56.1931 64.5076 -178.4226 64.2798 -175.0195 -57.9497 -178.2659 -57.5652 59.5046 55.7696 -64.8948 178.0485 177.8376 57.1731 -59.8836 -64.6783 174.6572 57.6005 -179.8178 0.3081 -0.1472 179.9788 0.1443 -179.8364 -179.98 0.0394 179.8392 -0.2704 -0.0356 179.8548 179.9994 0.0094 -0.0197 179.9903 0.0107 180.0054 -179.8766 0.1181 -0.0051 -179.9935 179.9848 -0.0036 0.01 -180.0017 -179.9847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:9,7,8,15,16,5,6,13,14,4,11,12,10,3,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:33OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2;s10;s3s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302012 0.000000 4.120965 2.738835 0.000000 1.426203 2.781899 4.878180 0.000000 2.418746 3.099100 4.552448 1.529544 0.000000 2.401847 4.251324 6.276531 1.528719 2.529665 0.000000 3.008548 4.166924 4.949468 2.537295 1.528911 2.954090 0.000000 2.996983 5.082758 6.569530 2.537726 2.954218 1.529271 2.525596 0.000000 3.581015 5.262033 6.337029 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13224 0.85938 0.93935 0.89599 0.99766 1.21652 1.26137 0.13738 0.37077 0.45415 1.13243 0.85923 0.96641 0.85593 1.30013 1.07503 1.04036 0.43561 0.20174 0.38237 1.15903 0.83139 0.81103 0.76479 1.04527 0.97760 1.12980 0.30831 0.24002 0.43487 1.17437 0.81407 0.74368 0.56112 0.73063 0.91806 0.92840 -0.04000 0.07067 0.08011 1.17422 0.81419 0.72352 0.63082 0.93451 0.90087 0.85644 0.25804 0.15182 0.04599 1.17423 0.81418 0.72432 0.62851 0.89547 0.87675 0.91476 0.16190 0.09301 0.16995 1.17424 0.81425 0.72275 0.61397 0.90502 0.87702 0.90016 0.15901 0.08294 0.14645 1.17424 0.81426 0.72380 0.60955 0.93126 0.88737 0.86306 0.20784 0.14613 0.04704 1.17425 0.81426 0.72473 0.60196 0.89428 0.90195 0.88294 0.15820 0.13548 0.10439 1.17449 0.81377 0.80237 0.22101 0.87525 0.87155 0.74922 0.06870 0.09331 0.16500 1.17416 0.81385 0.75036 0.39772 0.89057 0.92379 0.87253 -0.01057 -0.04826 0.09636 1.17437 0.81384 0.76668 0.33148 0.91458 0.83504 0.83770 -0.03495 -0.00761 0.07278 1.17435 0.81398 0.75570 0.53363 0.90448 0.90538 0.82418 0.13713 0.05466 0.23143 1.17427 0.81410 0.74695 0.51194 0.88988 0.91365 0.85567 0.14050 0.12234 0.23808 1.17432 0.81416 0.74904 0.50454 0.88381 0.92365 0.83539 0.03489 0.18058 0.17094 1.17440 0.81410 0.75905 0.50450 0.89623 0.90994 0.81045 0.15039 0.04830 0.14921 0.52168 0.23763 0.51938 0.23696 0.51650 0.27164 0.51643 0.28263 0.51683 0.26427 0.51731 0.26028 0.51968 0.27817 0.52005 0.27728 0.51691 0.26329 0.51928 0.28754 0.52004 0.27338 0.51710 0.21757 0.51905 0.25484 0.52059 0.24735 0.52065 0.24897 0.48650 0.16499 0.49951 0.20284 -0.6831 0.4393 1.9606 2.1222 -83.0332 -93.6901 -95.1313 0.0779 6.5208 -7.4650 7.5850 -3.0719 -4.5131 0.0779 6.5208 -7.4650 36.1665 3.7239 -12.2613 23.6619 -8.0864 18.9670 9.1415 -4.6601 8.9393 -11.5186 -3414.9358 -976.2036 -625.0052 34.5168 124.7002 12.6249 -44.5160 9.6715 3.9855 -703.4041 -690.0226 -262.7650 -25.2402 23.6889 -13.5363 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 0 202.1445999999999 AuxInfo=1/0/N:9,7,8,15,16,5,6,13,14,4,11,12,10,3,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:33OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2;s10;s3s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329550 0.000000 4.285902 2.677766 0.000000 1.508206 2.757204 5.258435 0.000000 2.488164 3.282697 5.722907 1.542772 0.000000 2.426207 4.172663 6.545939 1.537006 2.563617 0.000000 3.044206 4.421927 6.545256 2.562885 1.546455 2.987942 0.000000 3.002648 5.120815 7.280749 2.563848 2.990132 1.547702 2.551452 0.000000 3.618019 5.431784 7.647038 2.988236 2.554270 2.556374 1.548133 1.548140 0.000000 1.393884 1.274435 2.902769 2.474754 3.205077 3.687053 3.986172 4.389461 4.860586 0.000000 2.395312 2.441567 2.464824 3.788827 4.469353 4.776209 4.923536 5.211936 5.759675 1.473918 0.000000 3.735328 2.936873 1.380110 4.998580 5.570161 6.110082 6.133246 6.634430 7.107685 2.527123 1.445098 0.000000 2.752242 3.708978 3.749036 4.259355 4.977262 4.874029 5.044578 4.953739 5.627060 2.519337 1.424846 2.477495 0.000000 4.862754 4.363870 2.439142 6.243319 6.815339 7.223128 7.184653 7.580625 8.097754 3.822792 2.469088 1.431958 2.821224 0.000000 4.154227 4.904330 4.248223 5.660529 6.329935 6.208237 6.277068 6.165475 6.834056 3.813117 2.467580 2.868209 1.402557 2.455928 0.000000 5.025143 5.155332 3.721341 6.512262 7.130723 7.262373 7.243688 7.383064 7.980206 4.312159 2.838253 2.466102 2.434399 1.401373 1.422635 0.000000 2.113696 2.398552 5.015877 1.105433 2.186684 2.201310 3.519032 3.531506 3.991162 2.567950 3.995058 5.004217 4.729650 6.341435 6.114616 6.799244 0.000000 2.712387 2.755402 5.030163 2.174941 1.104841 3.507761 2.204115 3.988683 3.522423 2.932331 4.160504 5.046231 4.896506 6.324776 6.193933 6.803745 2.507546 0.000000 3.431033 3.974709 6.535511 2.152050 1.109836 2.850888 2.185024 3.409599 2.837693 4.122022 5.473795 6.521645 6.037675 7.818652 7.406768 8.193304 2.466623 1.778653 0.000000 3.383105 4.768628 7.298936 2.146981 2.853064 1.109340 3.414687 2.184408 2.844897 4.523359 5.737629 7.008650 5.947545 8.191922 7.296795 8.312263 2.477489 3.847562 2.692523 0.000000 2.612099 4.336364 6.505912 2.170653 3.509367 1.105743 3.981807 2.198885 3.520155 3.766847 4.695733 6.005011 4.709525 7.041649 5.973168 7.026978 2.536793 4.325300 3.850984 1.782840 0.000000 2.743349 4.249750 6.021001 2.853998 2.177139 3.387282 1.107689 2.820278 2.179466 3.584463 4.237034 5.445595 4.199807 6.364386 5.338808 6.318862 3.858228 2.511355 3.093709 4.081987 4.196613 0.000000 4.046064 5.104989 7.144019 3.514807 2.184128 3.995340 1.106826 3.515331 2.195186 4.818633 5.730692 6.826658 5.907452 7.863822 7.075108 7.969000 4.348728 2.546462 2.501683 4.247415 5.033428 1.780807 0.000000 3.992492 6.119407 8.272104 3.513214 3.993894 2.184846 3.515238 1.106938 2.195141 5.384534 6.152744 7.587075 5.777475 8.477881 6.909081 8.188086 4.362150 5.036303 4.235601 2.495548 2.544338 3.832618 4.363027 0.000000 2.702848 5.002490 6.845109 2.861308 3.397867 2.177196 2.823919 1.107488 2.179636 4.049314 4.586076 6.028655 4.091647 6.828262 5.206766 6.488097 3.876285 4.216499 4.085103 3.091921 2.498154 2.640657 3.833591 1.780938 0.000000 4.350093 5.939225 8.335723 3.378684 2.829397 2.835687 2.183243 2.184043 1.110532 5.555882 6.609209 7.925287 6.603152 9.001633 7.857865 8.970937 4.201414 3.847196 2.660838 2.673869 3.853657 3.093843 2.511273 2.509629 3.094252 0.000000 4.390669 6.302928 8.333890 4.001853 3.515065 3.516197 2.192166 2.191085 1.107125 5.618153 6.328375 7.679735 5.995868 8.539532 7.066777 8.275301 5.045935 4.368653 3.844454 3.850783 4.363124 2.506622 2.535633 2.536673 2.503366 1.780367 0.000000 2.349756 3.977768 4.622480 3.766399 4.525034 4.108192 4.410999 3.995177 4.763005 2.703803 2.163036 3.456289 1.093567 3.914623 2.174257 3.434636 4.419998 4.675539 5.563181 5.212151 3.963318 3.601470 5.347354 4.759187 3.063709 5.763615 5.081483 0.000000 5.848761 5.041864 2.666707 7.169483 7.694222 8.218310 8.131008 8.635969 9.114497 4.705517 3.461678 2.183389 3.918134 1.096913 3.449905 2.171012 7.174771 7.110566 8.663544 9.152605 8.034628 7.328623 8.754213 9.547374 7.908856 9.995175 9.571341 5.011532 0.000000 4.784794 5.856872 5.342414 6.254931 6.921913 6.588216 6.669365 6.334564 7.046831 4.691912 3.458999 3.962431 2.173737 3.445671 1.094232 2.190475 6.818236 6.904602 7.998089 7.695945 6.319007 5.696555 7.468384 6.956839 5.289676 8.109252 7.134506 2.516582 4.351500 0.000000 6.092240 6.232562 4.598001 7.587653 8.191294 8.285054 8.228693 8.332001 8.934055 5.408487 3.934577 3.453422 3.428721 2.160992 2.186028 1.096332 7.889265 7.861403 9.263470 9.349108 8.017126 7.263072 8.926627 9.092755 7.387939 9.951898 9.155297 4.345078 2.489720 2.522657 0.000000 3.877416 1.877254 1.027414 4.606729 5.031286 5.973889 6.026472 6.836843 7.146770 2.501743 2.633691 2.069533 4.046718 3.356681 4.821709 4.532162 4.237545 4.311289 5.744336 6.621979 6.008287 5.656498 6.606219 7.839381 6.546892 7.733381 7.923147 4.742032 3.687846 5.901681 5.485096 0.000000 5.301937 3.613710 1.016496 6.256188 6.674590 7.553898 7.498779 8.295731 8.640041 3.919171 3.385992 2.087331 4.562580 2.641245 4.834909 4.035556 5.965717 5.921943 7.457662 8.288821 7.494457 6.959183 8.044435 9.286576 7.845096 9.324551 9.311860 5.509293 2.430672 5.912534 4.736086 1.786075 0.000000 1.0584773 0.2875847 0.2509478 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= 192 192 192 192 192 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 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= 8515 NPrTT= 43165 LenC2= 7744 LenP2D= 25598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.67D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.503019053290 -709.631189176932 -0.128170123642 -709.773984376207 -0.142795199275 -708.829207562390 0.944776813817 -709.749520964996 -0.920313402606 -709.862796753953 -0.113275788957 -709.863249156261 -0.000452402308 -709.863402054095 -0.000152897833 -709.863459424261 -0.000057370166 -709.863620449020 -0.000161024759 -709.863620241345 0.000000207675 -709.863620957010 -0.000000715665 -709.863621052130 -0.000000095120 -709.863621111714 -0.000000059584 -709.863621113594 -0.000000001880 -709.863621113876 -0.000000000283 -709.863621113884 -0.000000000007 -709.863621114 17 7.073990091640e+02 -3.908176034923e+03 1.364366182043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68758990e-01 1.72843269e-01 7.71350970e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004772182 0.026423540 -0.005268549 -0.013698623 -0.059784913 -0.003112755 0.003401092 0.018847332 -0.000016943 -0.034584134 -0.020047091 -0.004692732 -0.004059658 -0.001053856 0.008368137 0.003720280 0.007010009 -0.001503943 0.000599964 0.001165957 0.003310257 -0.000978325 0.004053678 0.000422054 -0.000644889 0.003825301 0.003362863 0.037531086 0.043909323 0.006036716 -0.041749590 -0.008502594 -0.023397851 0.014366762 -0.051898867 0.024585975 0.009671164 0.027065730 -0.003729415 0.018220967 0.010973543 0.007467223 -0.002731387 0.016789614 -0.009608329 0.008462024 -0.001642194 0.006311157 -0.000254866 -0.007773936 -0.002970036 0.004406592 -0.006123475 -0.003474340 -0.005970641 -0.003919985 -0.001465265 -0.004403446 -0.005744315 -0.000086324 0.000913766 -0.001129543 -0.007559725 0.006435748 0.003304175 -0.000437825 0.000441828 -0.002972791 0.006720666 -0.005070126 0.005007270 -0.002354144 0.005945317 0.002932957 -0.001157620 -0.007550095 -0.003637813 0.001445471 -0.000722475 0.005605563 0.005095767 -0.006481320 -0.002810098 -0.001255479 0.003389621 -0.004046317 0.003826089 0.000740253 0.005660513 -0.002351715 0.005459963 0.003113533 0.002149101 -0.002323665 -0.004369846 -0.007143367 0.002744628 -0.000230405 0.002484882 0.059784913 0.013746597 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -709.895496188579 -709.895518265202 -0.000022076623 -709.895517662798 0.000000602404 -709.895518403142 -0.000000740343 -709.895518420975 -0.000000017833 -709.895518435632 -0.000000014657 -709.895518436196 -0.000000000563 -709.895518436201 -0.000000000006 -709.895518436206 -0.000000000005 -709.895518436 9 7.062747770702e+02 -3.833648825550e+03 1.327939215586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 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 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 -18.791585 -18.750397 -14.002330 -10.019720 -9.959361 -9.951318 -9.913873 -9.910156 -9.905024 -9.902866 -9.895729 -9.893576 -9.890677 -9.886958 -9.886689 -9.885770 -0.993535 -0.915994 -0.842160 -0.763326 -0.748744 -0.695428 -0.668534 -0.665929 -0.659610 -0.586920 -0.558996 -0.547441 -0.540078 -0.519982 -0.481449 -0.474698 -0.452028 -0.450650 -0.429400 -0.411482 -0.405485 -0.399979 -0.387210 -0.379488 -0.373156 -0.371835 -0.351201 -0.344299 -0.332679 -0.330560 -0.326137 -0.325075 -0.307503 -0.300585 -0.292562 -0.275146 -0.270662 -0.266440 -0.257824 -0.241441 -0.226186 -0.222330 -0.176987 -0.073239 -0.020675 0.012998 0.059196 0.076220 0.093777 0.102556 0.106831 0.112285 0.115396 0.121241 0.121905 0.128012 0.137598 0.143491 0.151876 0.160929 0.168870 0.174765 0.185782 0.187011 0.190190 0.196706 0.203224 0.210810 0.211519 0.214360 0.216825 0.222011 0.226495 0.234259 0.237043 0.263714 0.268180 0.275846 0.277083 0.285993 0.296313 0.302191 0.309755 0.313545 0.326626 0.332264 0.338123 0.348904 0.356503 0.362674 0.366101 0.371709 0.377123 0.385914 0.393818 0.403379 0.406708 0.412399 0.421011 0.423862 0.427162 0.436289 0.444438 0.456662 0.471044 0.482985 0.487383 0.492399 0.501115 0.505945 0.517544 0.532556 0.559353 0.589158 0.607129 0.613039 0.620722 0.639436 0.679844 0.701232 0.703648 0.715465 0.728529 0.754137 0.787190 0.822004 0.838586 0.858356 0.876284 0.897424 0.914169 0.941752 0.958157 0.965868 0.988117 0.998059 1.012458 1.029923 1.046654 1.056948 1.065664 1.081686 1.117273 1.118798 1.132984 1.142487 1.149964 1.173948 1.177497 1.195868 1.209567 1.233183 1.241243 1.305716 1.316662 1.351830 1.396534 1.412473 1.438193 1.490084 1.711740 1.819202 22.278811 22.461138 22.507425 22.578223 22.585823 22.596248 22.611251 22.656210 22.671182 22.676779 22.684900 22.698330 22.779355 31.505657 41.544288 41.579225 29.115401 29.117272 22.045899 15.956593 15.956731 15.959791 15.953180 15.956242 15.954553 15.954919 15.955785 15.957063 15.957108 15.958606 15.958445 15.958315 2.458633 2.757273 1.878174 1.560831 1.413274 1.603392 1.442957 1.517996 1.691906 1.686292 1.451237 1.387606 1.554308 1.470263 1.254390 1.415435 1.404148 1.551100 1.117574 1.762236 1.266670 1.231746 1.237198 1.236447 1.194976 1.780347 1.372985 1.200251 1.303473 1.201622 1.330547 1.439385 1.466588 1.419142 1.501733 1.268043 1.340014 1.455978 1.445813 2.088532 1.346772 2.406064 1.508134 1.819480 1.550709 1.851106 2.155260 1.328822 1.241480 1.128697 1.147583 1.137024 1.235268 1.784098 1.208756 1.331591 1.135063 1.225318 1.135652 1.371528 1.479055 1.476631 1.411534 1.640692 1.399553 1.709856 1.525527 1.489732 1.400077 1.348861 1.209762 1.324254 1.234849 1.229994 1.349250 1.491821 1.245273 1.294365 1.488978 1.262102 1.356568 1.409940 1.515872 1.577636 1.380084 1.434079 1.450834 1.726756 1.757774 1.665687 1.795239 1.662488 1.983948 1.661547 1.949092 1.877478 1.684344 1.791619 2.030970 1.871055 2.205353 2.321594 2.855129 2.303958 2.235407 2.264489 2.487371 2.341526 1.835085 2.213720 2.151468 2.222919 2.032972 1.856220 1.929652 2.125138 2.819255 2.488588 2.209904 2.012511 2.285063 2.612901 2.150824 2.421884 2.407098 2.646698 2.483319 2.947741 2.873093 2.876157 2.872477 3.006748 2.934142 2.995526 2.909270 3.111453 2.948873 3.071074 3.075732 3.046079 2.889847 2.916180 2.608965 2.638365 2.648116 2.705878 2.852857 2.774815 2.807421 2.762484 2.821495 2.696158 2.769902 2.782776 2.771154 3.063258 3.044438 3.148670 3.057732 3.138737 5.131475 5.347859 57.411132 57.420522 57.406591 57.405173 57.407884 57.405846 57.412561 57.376783 57.382063 57.385297 57.388855 57.396274 57.380646 80.071511 105.847901 105.839598 7.062747770702D+02 PT2270S 2017-04-28T13:33:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.264817 -0.249229 -0.702110 0.018879 -0.490425 -0.453082 -0.395806 -0.404559 -0.392442 0.165331 0.139494 0.296090 -0.334918 -0.407374 -0.271328 -0.216587 0.240690 0.243657 0.211858 0.200938 0.218904 0.222413 0.202149 0.202674 0.219803 0.193180 0.206576 0.265323 0.226117 0.232058 0.230384 0.348513 0.297646 0.00000 -9.95132 -9.91387 -9.91016 -9.90502 -9.90287 -9.89573 -9.89358 -9.89068 -9.88696 -9.88669 -9.88577 -0.99353 -0.91599 -0.84216 -0.76333 -0.74874 -0.69543 -0.66853 -0.66593 -0.65961 -0.58692 -0.55900 -0.54744 -0.54008 -0.51998 -0.48145 -0.47470 -0.45203 -0.45065 -0.42940 -0.41148 -0.40549 -0.39998 -0.38721 -0.37949 -0.37316 -0.37184 -0.35120 -0.34430 -0.33268 -0.33056 -0.32614 -0.32508 -0.30750 -0.30059 -0.29256 -0.27515 -0.27066 -0.26644 -0.25782 -0.24144 -0.22619 -0.22233 -0.17699 -0.07324 -0.02068 0.01300 0.05920 0.07622 0.09378 0.10256 0.10683 0.11228 0.11540 0.12124 0.12191 0.12801 0.13760 0.14349 0.15188 0.16093 0.16887 0.17477 0.18578 0.18701 0.19019 0.19671 0.20322 0.21081 0.21152 0.21436 0.21682 0.22201 0.22649 0.23426 0.23704 0.26371 0.26818 0.27585 0.27708 0.28599 0.29631 0.30219 0.30976 0.31354 0.32663 0.33226 0.33812 0.34890 0.35650 0.36267 0.36610 0.37171 0.37712 0.38591 0.39382 0.40338 0.40671 0.41240 0.42101 0.42386 0.42716 0.43629 0.44444 0.45666 0.47104 0.48298 0.48738 0.49240 0.50111 0.50595 0.51754 0.53256 0.55935 0.58916 0.60713 0.61304 0.62072 0.63944 0.67984 0.70123 0.70365 0.71547 0.72853 0.75414 0.78719 0.82200 0.83859 0.85836 0.87628 0.89742 0.91417 0.94175 0.95816 0.96587 0.98812 0.99806 1.01246 1.02992 1.04665 1.05695 1.06566 1.08169 1.11727 1.11880 1.13298 1.14249 1.14996 1.17395 1.17750 1.19587 1.20957 1.23318 1.24124 1.30572 1.31666 1.35183 1.39653 1.41247 1.43819 1.49008 1.71174 1.81920 22.27881 22.46114 22.50742 22.57822 22.58582 22.59625 22.61125 22.65621 22.67118 22.67678 22.68490 22.69833 22.77936 31.50566 41.54429 41.57922 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 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 -18.79158 -18.75040 -14.00233 -10.01972 -9.95936 -9.95132 -9.91387 -9.91016 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13238 0.85929 0.94443 0.92126 0.97653 1.18816 1.25517 0.18451 0.38256 0.46894 1.13248 0.85923 0.96469 0.87656 1.29919 1.03494 1.05373 0.46748 0.22344 0.41827 1.15906 0.83133 0.81610 0.76769 1.01420 0.95716 1.17905 0.24315 0.18506 0.53171 1.17451 0.81399 0.74635 0.59316 0.69690 0.90413 0.92172 0.00064 0.07032 0.06903 1.17428 0.81421 0.72408 0.63598 0.91748 0.89083 0.85806 0.21238 0.14402 0.07831 1.17428 0.81420 0.72335 0.64460 0.89840 0.86953 0.89891 0.15470 0.08364 0.17310 1.17429 0.81428 0.72275 0.62554 0.90035 0.86484 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0.46792 0.15773 0.49640 0.20424 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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.313229 -0.330002 -0.684500 0.009260 -0.449621 -0.434712 -0.384122 -0.392844 -0.383786 0.245380 0.064467 0.324402 -0.318618 -0.396827 -0.268506 -0.195552 0.244430 0.243557 0.198712 0.192528 0.216450 0.212639 0.197414 0.198118 0.210266 0.187702 0.201499 0.262098 0.217814 0.228054 0.223819 0.374350 0.299359 0.00000 8.35419110e-02 2.70318594e-02 9.04897601e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2123 0.0687 0.2300 0.3205 -76.6910 -91.3988 -98.5741 -3.7311 1.9870 -0.8858 12.1970 -2.5109 -9.6861 -3.7311 1.9870 -0.8858 65.0823 -0.0017 -39.5788 32.1161 -28.2862 -7.0156 -11.7188 -4.7662 -10.7743 -2.9232 -4138.9816 -1005.1059 -446.3315 20.5956 156.8384 34.9580 -3.9882 99.6785 3.4000 -812.2282 -880.3498 -264.4346 -10.3587 43.8192 19.8466 0 -709.8955184 4.352E-9 2.891E-5 9.0681628,-1.8667572,-7.2014057,-2.7740186,1.4773011,-0.6586024 C01 [X(C13H17N1O2)] 0.0835419 0.0270319 0.0904898 @ -0.000123068 0.000080299 0.000018380 0.000038615 -0.000002816 0.000009989 -0.000035360 0.000011356 -0.000009423 0.000060303 -0.000023345 0.000047193 0.000003119 0.000014277 -0.000010293 -0.000025756 0.000010162 -0.000012455 0.000001145 0.000000862 -0.000015491 -0.000003914 -0.000000732 -0.000004432 -0.000010003 -0.000010822 0.000001783 0.000120396 -0.000095534 -0.000034693 -0.000103397 0.000040946 -0.000010709 0.000050608 -0.000061536 0.000001680 0.000013840 0.000005361 -0.000006325 0.000008220 -0.000003311 0.000005065 0.000008738 0.000020204 -0.000000687 0.000011681 0.000028918 -0.000003618 -0.000010010 -0.000012419 0.000003187 -0.000012959 0.000014452 0.000009574 0.000003365 0.000006744 -0.000018123 0.000005795 0.000005169 -0.000007344 -0.000002847 -0.000006738 -0.000004057 -0.000004464 -0.000003357 0.000006883 -0.000001044 -0.000002716 0.000008199 0.000002747 0.000004220 0.000011034 -0.000003227 0.000000844 -0.000002867 0.000010611 0.000011771 0.000007461 0.000005928 0.000001559 0.000004738 -0.000017366 -0.000007112 0.000009172 -0.000000623 -0.000007180 0.000004585 0.000001674 0.000002020 -0.000016470 -0.000001434 0.000000894 0.000003834 0.000026761 -0.000009341 0.000004754 -0.000018077 -0.000013100 -0.000000525 202.1445999999999 AuxInfo=1/0/N:9,7,8,15,16,5,6,13,14,4,11,12,10,3,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:33OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2;s10;s3s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000024510 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:9,7,8,15,16,5,6,13,14,4,11,12,10,3,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:33OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2;s10;s3s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4608.inp" -scrdir="/scratch/" chk=000024510-Freq.chk nprocshared=4 mem=3GB #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 000024510 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000217 0.000060 0.087985 0.030008 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.059762e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1089.5393103684 194 452 194 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 202.1445999999999 AuxInfo=1/0/N:9,7,8,15,16,5,6,13,14,4,11,12,10,3,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:33OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2;s10;s3s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329550 0.000000 4.285902 2.677766 0.000000 1.508205 2.757204 5.258435 0.000000 2.488164 3.282697 5.722907 1.542772 0.000000 2.426207 4.172664 6.545939 1.537007 2.563617 0.000000 3.044206 4.421927 6.545256 2.562885 1.546455 2.987942 0.000000 3.002648 5.120815 7.280748 2.563848 2.990132 1.547701 2.551452 0.000000 3.618019 5.431783 7.647037 2.988236 2.554270 2.556373 1.548133 1.548140 0.000000 1.393884 1.274435 2.902768 2.474753 3.205078 3.687053 3.986172 4.389461 4.860586 0.000000 2.395312 2.441567 2.464823 3.788827 4.469353 4.776209 4.923537 5.211935 5.759674 1.473918 0.000000 3.735328 2.936874 1.380109 4.998580 5.570161 6.110083 6.133247 6.634430 7.107685 2.527123 1.445099 0.000000 2.752242 3.708978 3.749035 4.259355 4.977262 4.874029 5.044579 4.953738 5.627060 2.519337 1.424845 2.477496 0.000000 4.862754 4.363870 2.439142 6.243318 6.815339 7.223128 7.184653 7.580625 8.097754 3.822792 2.469088 1.431958 2.821225 0.000000 4.154227 4.904330 4.248223 5.660528 6.329935 6.208236 6.277068 6.165474 6.834056 3.813117 2.467580 2.868209 1.402557 2.455929 0.000000 5.025143 5.155333 3.721341 6.512262 7.130724 7.262373 7.243689 7.383064 7.980207 4.312159 2.838253 2.466102 2.434400 1.401374 1.422636 0.000000 2.113696 2.398551 5.015877 1.105434 2.186685 2.201311 3.519033 3.531506 3.991162 2.567950 3.995057 5.004217 4.729650 6.341435 6.114616 6.799244 0.000000 2.712387 2.755402 5.030163 2.174941 1.104840 3.507761 2.204115 3.988682 3.522422 2.932332 4.160504 5.046232 4.896506 6.324776 6.193933 6.803745 2.507546 0.000000 3.431033 3.974709 6.535511 2.152050 1.109836 2.850888 2.185024 3.409599 2.837692 4.122022 5.473795 6.521645 6.037675 7.818652 7.406768 8.193304 2.466623 1.778653 0.000000 3.383105 4.768628 7.298936 2.146981 2.853064 1.109340 3.414687 2.184408 2.844896 4.523359 5.737629 7.008651 5.947545 8.191922 7.296795 8.312263 2.477490 3.847561 2.692523 0.000000 2.612100 4.336364 6.505912 2.170653 3.509367 1.105743 3.981807 2.198886 3.520155 3.766847 4.695733 6.005011 4.709525 7.041650 5.973168 7.026978 2.536794 4.325300 3.850984 1.782840 0.000000 2.743348 4.249750 6.021000 2.853998 2.177140 3.387282 1.107689 2.820277 2.179466 3.584463 4.237033 5.445595 4.199807 6.364386 5.338807 6.318863 3.858228 2.511355 3.093709 4.081987 4.196614 0.000000 4.046064 5.104989 7.144018 3.514807 2.184128 3.995340 1.106826 3.515331 2.195187 4.818634 5.730692 6.826658 5.907453 7.863822 7.075107 7.969000 4.348728 2.546461 2.501683 4.247415 5.033429 1.780807 0.000000 3.992492 6.119407 8.272104 3.513214 3.993894 2.184846 3.515238 1.106939 2.195141 5.384534 6.152744 7.587076 5.777475 8.477882 6.909081 8.188087 4.362151 5.036303 4.235601 2.495548 2.544338 3.832619 4.363027 0.000000 2.702848 5.002490 6.845109 2.861308 3.397867 2.177196 2.823919 1.107488 2.179636 4.049314 4.586075 6.028655 4.091646 6.828262 5.206765 6.488097 3.876285 4.216498 4.085103 3.091921 2.498154 2.640656 3.833591 1.780939 0.000000 4.350093 5.939225 8.335723 3.378684 2.829397 2.835687 2.183242 2.184044 1.110532 5.555882 6.609209 7.925287 6.603152 9.001633 7.857865 8.970938 4.201414 3.847196 2.660838 2.673869 3.853657 3.093843 2.511274 2.509630 3.094252 0.000000 4.390669 6.302928 8.333890 4.001853 3.515065 3.516198 2.192166 2.191085 1.107126 5.618154 6.328375 7.679736 5.995868 8.539533 7.066777 8.275302 5.045936 4.368653 3.844454 3.850783 4.363124 2.506622 2.535633 2.536673 2.503366 1.780367 0.000000 2.349756 3.977768 4.622479 3.766398 4.525034 4.108192 4.411000 3.995177 4.763005 2.703803 2.163036 3.456289 1.093567 3.914623 2.174256 3.434636 4.419998 4.675539 5.563181 5.212151 3.963319 3.601470 5.347354 4.759187 3.063709 5.763615 5.081484 0.000000 5.848761 5.041864 2.666707 7.169483 7.694222 8.218310 8.131009 8.635969 9.114497 4.705517 3.461678 2.183388 3.918134 1.096912 3.449906 2.171012 7.174771 7.110567 8.663544 9.152605 8.034628 7.328623 8.754213 9.547375 7.908856 9.995175 9.571341 5.011532 0.000000 4.784793 5.856872 5.342414 6.254930 6.921913 6.588215 6.669365 6.334562 7.046831 4.691911 3.458998 3.962431 2.173736 3.445672 1.094231 2.190475 6.818236 6.904602 7.998089 7.695945 6.319007 5.696554 7.468384 6.956839 5.289675 8.109252 7.134506 2.516581 4.351499 0.000000 6.092240 6.232563 4.598001 7.587653 8.191295 8.285054 8.228694 8.332001 8.934056 5.408487 3.934578 3.453422 3.428721 2.160992 2.186029 1.096332 7.889265 7.861403 9.263471 9.349108 8.017127 7.263073 8.926627 9.092756 7.387939 9.951898 9.155298 4.345078 2.489720 2.522658 0.000000 3.877416 1.877254 1.027415 4.606729 5.031286 5.973889 6.026473 6.836843 7.146769 2.501743 2.633691 2.069534 4.046718 3.356681 4.821709 4.532162 4.237544 4.311289 5.744336 6.621978 6.008287 5.656498 6.606219 7.839381 6.546891 7.733380 7.923147 4.742032 3.687846 5.901681 5.485096 0.000000 5.301937 3.613710 1.016496 6.256187 6.674589 7.553898 7.498780 8.295730 8.640040 3.919170 3.385991 2.087330 4.562579 2.641244 4.834909 4.035555 5.965717 5.921944 7.457662 8.288820 7.494457 6.959182 8.044435 9.286576 7.845095 9.324551 9.311860 5.509293 2.430672 5.912533 4.736086 1.786075 0.000000 C13H17NO2 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 0 202.1445999999999 AuxInfo=1/0/N:9,7,8,15,16,5,6,13,14,4,11,12,10,3,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:33OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2;s10;s3s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0584773 0.2875847 0.2509478 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= 8515 NPrTT= 43165 LenC2= 7744 LenP2D= 25598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.67D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.558468818620 -709.674725217603 -0.116256398983 -709.779967402803 -0.105242185200 -708.820385934868 0.959581467935 -709.787828305957 -0.967442371089 -709.893487850653 -0.105659544696 -709.894921307667 -0.001433457014 -709.895335522041 -0.000414214373 -709.895454656102 -0.000119134062 -709.895463118397 -0.000008462294 -709.895521451092 -0.000058332696 -709.895520884159 0.000000566934 -709.895521850300 -0.000000966141 -709.895521926083 -0.000000075783 -709.895521984125 -0.000000058042 -709.895521986829 -0.000000002703 -709.895521986888 -0.000000000060 -709.895521986909 -0.000000000021 -709.895521987 18 7.062747177952e+02 -3.833648638142e+03 1.327939087992e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 402653184 MDV= 223620939 LenX= 223620939 LenY= 223582862 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= 18915 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615123. 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= 18915 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= 7.97D-15 1.00D-09 XBig12= 3.88D+02 1.41D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 1.29D+02 2.73D+00. 99 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 4.47D-01 8.32D-02. 99 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 1.50D-04 1.03D-03. 59 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 2.41D-08 1.41D-05. 5 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 2.45D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 7.97D-15 1.00D-09 XBig12= 9.23D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 462 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.340 4.328 165.152 9.757 -1.029 96.605 338.982 5.733 355.434 27.341 -2.771 147.878 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1875.400S 2017-04-28T13:41:40.000+02:00 -18.79160 -18.75040 -14.00233 -10.01972 -9.95936 -9.95131 -9.91387 -9.91016 -9.90502 -9.90287 -9.89573 -9.89359 -9.89067 -9.88696 -9.88669 -9.88577 -0.99354 -0.91600 -0.84216 -0.76333 -0.74875 -0.69543 -0.66853 -0.66593 -0.65961 -0.58692 -0.55899 -0.54744 -0.54008 -0.51998 -0.48145 -0.47470 -0.45203 -0.45065 -0.42940 -0.41148 -0.40548 -0.39998 -0.38721 -0.37949 -0.37316 -0.37184 -0.35120 -0.34430 -0.33268 -0.33056 -0.32614 -0.32507 -0.30750 -0.30059 -0.29256 -0.27515 -0.27066 -0.26644 -0.25782 -0.24145 -0.22618 -0.22234 -0.17699 -0.07324 -0.02067 0.01299 0.05919 0.07622 0.09377 0.10255 0.10683 0.11228 0.11539 0.12124 0.12190 0.12801 0.13759 0.14349 0.15187 0.16092 0.16887 0.17476 0.18578 0.18701 0.19019 0.19670 0.20322 0.21081 0.21152 0.21436 0.21682 0.22201 0.22650 0.23426 0.23704 0.26370 0.26821 0.27583 0.27709 0.28599 0.29634 0.30219 0.30975 0.31354 0.32663 0.33226 0.33812 0.34890 0.35650 0.36267 0.36611 0.37170 0.37713 0.38589 0.39382 0.40337 0.40670 0.41240 0.42101 0.42387 0.42716 0.43630 0.44444 0.45665 0.47105 0.48299 0.48738 0.49240 0.50112 0.50596 0.51756 0.53258 0.55937 0.58915 0.60714 0.61301 0.62072 0.63944 0.67985 0.70121 0.70366 0.71547 0.72854 0.75414 0.78719 0.82200 0.83857 0.85834 0.87625 0.89741 0.91416 0.94174 0.95815 0.96587 0.98812 0.99807 1.01246 1.02993 1.04667 1.05694 1.06567 1.08169 1.11727 1.11880 1.13298 1.14249 1.15000 1.17394 1.17750 1.19587 1.20957 1.23320 1.24125 1.30573 1.31667 1.35184 1.39653 1.41247 1.43820 1.49010 1.71174 1.81919 22.27881 22.46114 22.50742 22.57822 22.58582 22.59625 22.61125 22.65621 22.67118 22.67678 22.68490 22.69833 22.77936 31.50566 41.54428 41.57921 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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.313289 -0.329990 -0.684506 0.009603 -0.449563 -0.435044 -0.384349 -0.392805 -0.383662 0.245255 0.064681 0.324366 -0.318675 -0.396869 -0.268519 -0.195533 0.244388 0.243533 0.198687 0.192625 0.216489 0.212686 0.197446 0.198117 0.210280 0.187679 0.201477 0.262096 0.217810 0.228061 0.223819 0.374347 0.299361 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.313289 -0.329990 -0.010798 0.253991 -0.007343 -0.025930 0.025784 0.015592 0.005493 0.245255 0.064681 0.324366 -0.056578 -0.179059 -0.040459 0.028287 0.00000 7.75347927e-02 2.90293092e-02 9.51244507e-02 2.05340157e+02 4.32793896e+00 1.65152125e+02 9.75661011e+00 -1.02896835e+00 9.66052797e+01 -21.6336 -8.6272 -0.0010 -0.0008 -0.0006 4.4772 25.1255 37.7824 68.8138 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 22.6641 37.3818 68.7812 90.6103 141.1274 150.0277 193.8172 219.8395 243.0326 285.9605 328.1851 368.8979 392.4061 411.9451 424.6040 461.5050 463.7859 471.7408 482.6997 525.4467 553.7049 637.0449 655.5989 678.0025 731.0854 758.6918 764.5657 773.1102 780.2911 797.5558 810.9313 851.0509 854.0156 864.3467 873.0596 896.5784 925.2582 961.7646 982.6510 1011.2720 1020.1057 1042.1942 1048.8765 1051.3324 1060.9986 1087.0188 1117.2154 1120.9576 1153.1360 1164.1432 1174.6554 1234.1174 1251.3198 1258.7456 1270.7287 1287.1425 1316.7284 1325.0361 1330.9268 1332.2222 1339.2999 1351.2176 1359.6058 1361.5802 1403.3715 1443.4674 1448.2904 1459.2601 1461.6223 1470.2420 1476.4172 1485.0085 1533.2770 1577.8714 1615.9636 1634.2325 2961.1817 2975.9340 2980.8667 2984.0050 2985.4353 3029.0876 3036.4304 3039.1568 3046.2723 3051.8450 3057.4970 3118.7855 3139.6992 3156.6997 3177.9249 3400.1168 3648.6771 3.8012 4.0157 3.7706 5.3529 5.6050 3.8880 2.5730 3.4170 3.8778 3.0263 2.5379 3.1682 2.4416 4.9870 2.6473 1.4160 2.2100 3.0286 2.4095 3.1182 6.6948 2.9557 6.0281 4.4399 1.3255 1.6448 3.9009 1.6855 1.9134 2.9179 3.5117 4.3481 1.5085 2.1843 1.8370 3.0002 1.4042 1.3613 1.3218 2.7977 2.4352 3.1689 1.5934 1.5401 1.9774 1.6246 1.0331 2.0585 1.3020 1.7173 1.0591 1.3026 2.5076 1.2565 1.2840 1.8435 1.7152 1.5848 1.9640 1.4053 1.4508 1.4613 1.4740 1.4202 6.1199 3.0006 1.0907 1.0860 1.0910 1.0830 1.0931 2.5110 4.0542 6.9311 1.4681 7.1912 1.0638 1.0648 1.0620 1.0622 1.0623 1.0947 1.0894 1.0991 1.0989 1.1003 1.1003 1.0863 1.0918 1.0931 1.0979 1.0561 1.0944 0.0012 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