Gaussian 09 GINC-KIMIK2026 CBGUSER 000167651 EM64L-G09RevD.01 9-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 146.12439999999998 0 1 AuxInfo=1/0/N:12,10,11,5,6,8,9,3,4,7,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:27NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s1;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5710.inp" -scrdir="/scratch/" chk=000167651.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 000167651 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 14 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 14.0030740 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 2 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 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 2 21 22 3 4 7 5 13 14 6 15 16 6 17 18 19 20 8 9 10 23 11 24 12 25 12 26 27 1.473 1.0197 1.0186 1.5461 1.5463 1.5243 1.5282 1.0962 1.0988 1.5275 1.0985 1.096 1.5255 1.0961 1.0948 1.0947 1.096 1.3955 1.3954 1.3949 1.0855 1.3948 1.0859 1.3949 1.0861 1.395 1.0861 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 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 2 2 21 1 1 1 3 3 4 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 6 6 17 4 4 4 5 5 19 2 2 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 22 22 3 4 7 4 7 7 5 13 14 13 14 14 6 15 16 15 16 16 6 17 18 17 18 18 5 19 20 19 20 20 8 9 9 10 23 23 11 24 24 12 25 25 12 26 26 11 27 27 109.6438 110.6893 105.8328 109.5211 110.1208 109.1294 99.7933 113.8199 114.128 106.0792 113.6206 110.5772 110.9418 108.4669 107.0889 105.9577 110.4763 113.3722 108.877 111.0106 107.1113 105.9835 110.6337 111.1708 110.0247 111.7745 107.2948 105.9198 111.2163 110.6435 111.7924 110.0427 107.2685 120.0418 120.0465 119.9117 120.042 121.8894 118.061 120.0504 121.5477 118.3969 120.0022 120.0226 119.9748 119.998 120.0289 119.9727 119.9958 119.998 120.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 22 22 22 1 1 1 4 4 4 7 7 7 1 1 1 3 3 3 7 7 7 1 1 3 3 4 4 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 2 2 9 9 2 2 8 8 7 7 23 23 7 7 24 24 8 8 25 25 9 9 26 26 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 4 7 3 4 7 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 8 9 8 9 8 9 6 17 18 6 17 18 6 17 18 5 19 20 5 19 20 5 19 20 4 19 20 4 19 20 4 19 20 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 27 59.4433 168.2323 -65.7621 -56.9457 51.8433 177.8489 77.4993 -44.6439 -165.0923 -38.0681 -160.2114 79.3403 -160.0497 77.807 -42.6413 -76.5898 165.6367 45.4035 38.5211 -79.2523 160.5144 160.2824 42.5089 -77.7243 92.6701 -87.3112 -29.996 150.0228 -143.6659 36.3528 23.9432 -95.2966 145.5933 147.7775 28.5378 -90.5723 -94.8661 145.8941 26.7841 -25.1185 -146.7765 94.1104 93.7169 -27.9411 -147.0541 -148.61 89.732 -29.3811 0.718 122.0052 -118.9059 120.3576 -118.3552 0.7337 -120.544 0.7432 119.8321 -179.978 -0.9987 0.0032 178.9826 179.9881 0.8147 0.0068 -179.1666 -0.011 179.7503 -179.029 0.7323 -0.0091 -179.7994 179.1902 -0.6002 0.0087 179.8983 -179.7527 0.1369 0.0013 -179.8882 179.7918 -0.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5045 LenP2D= 17688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.82D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00100 0.00445 0.00614 0.01843 0.01877 0.02026 0.02112 0.02144 0.02163 0.02165 0.02175 0.02197 0.02222 0.02320 0.02537 0.04194 0.04542 0.04900 0.05033 0.05253 0.05528 0.05586 0.05748 0.06232 0.07108 0.07267 0.07306 0.07360 0.08857 0.09319 0.09638 0.11269 0.12445 0.15246 0.15943 0.15979 0.15992 0.16006 0.16114 0.16541 0.18852 0.20916 0.21993 0.22035 0.23923 0.24877 0.26717 0.27761 0.29479 0.29833 0.32306 0.32758 0.33958 0.34035 0.34108 0.34155 0.34262 0.34284 0.34413 0.34468 0.35253 0.35272 0.35273 0.35339 0.35539 0.38333 0.42574 0.42769 0.44072 0.44557 0.45439 0.46513 0.47743 0.48475 RFO step: Lambda=-8.21050357D-09. 1 2 3 0.00261200 0.00000530 0.00000000 0.00000631 0.00000474 0.00000474 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 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 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 2.80934 1.94012 1.93612 2.96567 2.95364 2.91277 2.93451 2.08961 2.08963 2.94885 2.08609 2.08694 2.96494 2.08950 2.08709 2.08761 2.08977 2.68641 2.67898 2.66830 2.07211 2.67155 2.06780 2.67322 2.07178 2.67010 2.07212 2.07124 1.98267 1.98035 1.94971 1.94364 1.87954 1.92290 1.76589 1.98681 1.95771 1.82463 1.94338 1.92922 1.97726 1.91909 1.87105 1.84774 1.89681 1.93438 1.92895 1.98146 1.87368 1.84051 1.92651 1.94935 1.92664 1.95737 1.86464 1.85019 1.93159 1.94738 1.94413 1.93460 1.85760 2.11408 2.10769 2.06062 2.11297 2.09840 2.07180 2.11246 2.05438 2.11619 2.09927 2.08961 2.09430 2.10071 2.08912 2.09333 2.08025 2.10003 2.10290 0.90288 2.82404 -1.31894 -1.34908 0.57208 2.71228 1.27839 -0.86276 -2.94050 -0.71473 -2.85588 1.34957 -2.81815 1.32389 -0.75386 -1.40303 2.80780 0.75279 0.63762 -1.43473 2.79344 2.76153 0.68918 -1.36584 2.97224 -0.21305 0.77461 -2.41068 -1.21740 1.88050 0.52478 -1.55615 2.65526 2.64371 0.56278 -1.50899 -1.54640 2.65585 0.58408 -0.32647 -2.43687 1.78130 1.72447 -0.38592 -2.45094 -2.45234 1.72045 -0.34457 -0.12299 1.97928 -2.23901 1.95785 -2.22306 -0.15817 -2.24829 -0.14602 1.91888 3.10992 -0.02515 0.01088 -3.12420 -3.11323 0.00978 -0.01403 3.10898 -0.00025 -3.14120 3.13493 -0.00603 0.00659 -3.14140 -3.11576 0.01943 -0.00747 3.13897 3.13349 -0.00326 0.00435 3.14109 -3.13083 0.00591 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00065 0.00096 0.00313 0.00345 0.00312 0.00304 0.00336 0.00303 0.00271 0.00303 0.00270 0.00222 0.00245 0.00214 0.00237 0.00247 0.00270 -0.00384 -0.00416 -0.00400 -0.00382 -0.00415 -0.00399 -0.00397 -0.00430 -0.00414 -0.00538 -0.00603 -0.00591 -0.00574 -0.00639 -0.00627 -0.00557 -0.00622 -0.00609 0.00562 0.00618 0.00618 0.00609 0.00665 0.00665 0.00591 0.00647 0.00647 0.00023 0.00028 0.00000 0.00005 -0.00027 -0.00041 -0.00004 -0.00019 0.00004 0.00006 0.00000 0.00001 0.00004 0.00002 0.00019 0.00017 -0.00004 -0.00001 -0.00006 -0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00005 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00006 0.00000 0.00004 -0.00005 -0.00006 0.00003 0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00002 0.00001 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0.00583 0.00641 0.00644 0.00634 0.00692 0.00694 0.00618 0.00675 0.00678 0.00025 0.00030 0.00000 0.00005 -0.00026 -0.00040 -0.00002 -0.00016 0.00001 0.00005 -0.00004 -0.00001 0.00003 -0.00002 0.00018 0.00013 0.00000 0.00002 -0.00004 -0.00001 -0.00002 -0.00004 0.00003 0.00000 2.80930 1.94008 1.93611 2.96566 2.95342 2.91273 2.93480 2.08961 2.08960 2.94853 2.08611 2.08694 2.96515 2.08944 2.08710 2.08759 2.08981 2.68644 2.67893 2.66826 2.07214 2.67157 2.06780 2.67325 2.07178 2.67009 2.07212 2.07124 1.98279 1.98038 1.94982 1.94369 1.87947 1.92312 1.76569 1.98663 1.95786 1.82497 1.94330 1.92910 1.97705 1.91928 1.87093 1.84719 1.89676 1.93476 1.92894 1.98156 1.87380 1.84085 1.92676 1.94898 1.92668 1.95719 1.86458 1.85003 1.93193 1.94707 1.94460 1.93437 1.85750 2.11392 2.10784 2.06064 2.11297 2.09834 2.07186 2.11244 2.05440 2.11619 2.09925 2.08964 2.09429 2.10071 2.08911 2.09335 2.08026 2.10001 2.10291 0.90112 2.82203 -1.32068 -1.35115 0.56977 2.71025 1.27888 -0.86220 -2.93966 -0.71408 -2.85515 1.35057 -2.81746 1.32465 -0.75282 -1.39993 2.81124 0.75589 0.64067 -1.43135 2.79648 2.76430 0.69229 -1.36307 2.97405 -0.21098 0.77632 -2.40872 -1.21543 1.88273 0.52073 -1.56057 2.65099 2.63968 0.55838 -1.51324 -1.55058 2.65130 0.57968 -0.33197 -2.44303 1.77524 1.71859 -0.39247 -2.45738 -2.45800 1.71413 -0.35079 -0.11716 1.98569 -2.23257 1.96419 -2.21614 -0.15122 -2.24211 -0.13926 1.92566 3.11017 -0.02485 0.01088 -3.12415 -3.11349 0.00937 -0.01404 3.10882 -0.00023 -3.14116 3.13489 -0.00604 0.00662 -3.14142 -3.11558 0.01956 -0.00747 3.13900 3.13345 -0.00327 0.00433 3.14104 -3.13080 0.00592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.013595 0.002612 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.549828e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 2 21 22 3 4 7 5 13 14 6 15 16 6 17 18 19 20 8 9 10 23 11 24 12 25 12 26 27 1.4866 1.0267 1.0246 1.5694 1.563 1.5414 1.5529 1.1058 1.1058 1.5605 1.1039 1.1044 1.569 1.1057 1.1044 1.1047 1.1059 1.4216 1.4177 1.412 1.0965 1.4137 1.0942 1.4146 1.0963 1.413 1.0965 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 21 1 1 1 3 3 4 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 6 6 17 4 4 4 5 5 19 2 2 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 22 22 3 4 7 4 7 7 5 13 14 13 14 14 6 15 16 15 16 16 6 17 18 17 18 18 5 19 20 19 20 20 8 9 9 10 23 23 11 24 24 12 25 25 12 26 26 11 27 27 113.5987 113.4657 111.7099 111.3621 107.6899 110.174 101.178 113.8361 112.1685 104.5437 111.3473 110.5363 113.2884 109.9559 107.2033 105.8675 108.6793 110.8319 110.5206 113.5294 107.3537 105.4537 110.3807 111.6894 110.3885 112.149 106.8361 106.0078 110.672 111.5765 111.3905 110.8446 106.4327 121.1278 120.7615 118.065 121.0643 120.2293 118.7053 121.0349 117.7076 121.2488 120.2794 119.7261 119.9945 120.3619 119.698 119.9391 119.1893 120.3228 120.4872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 22 22 22 1 1 1 4 4 4 7 7 7 1 1 1 3 3 3 7 7 7 1 1 3 3 4 4 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 2 2 9 9 2 2 8 8 7 7 23 23 7 7 24 24 8 8 25 25 9 9 26 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 4 7 3 4 7 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 8 9 8 9 8 9 6 17 18 6 17 18 6 17 18 5 19 20 5 19 20 5 19 20 4 19 20 4 19 20 4 19 20 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 51.7314 161.8058 -75.5698 -77.2967 32.7777 155.4022 73.2465 -49.4323 -168.4782 -40.9508 -163.6297 77.3244 -161.468 75.8531 -43.1928 -80.3876 160.8754 43.1317 36.5332 -82.2038 160.0526 158.2238 39.4868 -78.2568 170.2966 -12.2068 44.3818 -138.1217 -69.7517 107.7448 30.0679 -89.1608 152.1354 151.4737 32.245 -86.4588 -88.602 152.1693 33.4655 -18.7052 -139.6221 102.061 98.805 -22.1118 -140.4288 -140.5088 98.5743 -19.7426 -7.0469 113.4044 -128.2858 112.1767 -127.372 -9.0623 -128.8174 -8.3662 109.9436 178.1854 -1.4412 0.6232 -179.0033 -178.3751 0.5602 -0.8037 178.1316 -0.014 -179.9777 179.6181 -0.3455 0.3775 -179.9892 -178.5199 1.1133 -0.428 179.8498 179.5356 -0.1867 0.2492 179.971 -179.3831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 146.12439999999998 AuxInfo=1/0/N:12,10,11,5,6,8,9,3,4,7,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:27NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s1;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.472950 0.000000 2.466141 1.546072 0.000000 2.475420 1.546317 2.365317 0.000000 3.043058 2.456531 1.528209 2.436886 0.000000 3.040225 2.454164 2.438512 1.527451 1.525470 0.000000 2.442223 1.524263 2.572396 2.577099 3.825180 3.826606 0.000000 3.297396 2.529954 2.933841 3.787963 4.425705 4.825937 1.395517 0.000000 3.249338 2.529891 3.811345 2.975906 4.856278 4.463599 1.395373 2.415905 0.000000 4.512774 3.814142 4.300813 4.925429 5.785874 6.099167 2.417059 1.394872 2.789662 0.000000 4.477809 3.814069 4.941209 4.332009 6.121445 5.816592 2.416973 2.789731 1.394800 2.416005 0.000000 4.995490 4.315252 5.138227 5.144823 6.513020 6.517054 2.790989 2.416000 2.415984 1.394854 1.394967 0.000000 2.662679 2.224870 1.096173 3.356412 2.175891 3.348850 3.020945 2.981146 4.383711 4.327786 5.390684 5.368072 0.000000 3.409303 2.188997 1.098750 2.760319 2.146257 2.961252 2.717309 2.843879 3.883455 4.059807 4.845097 4.916884 1.765417 0.000000 3.416114 2.187740 2.758113 1.098494 2.953970 2.150703 2.721178 3.828169 2.929422 4.803511 4.122997 4.924036 3.825469 2.708433 0.000000 2.675884 2.221960 3.355526 1.096048 3.351369 2.175991 3.022273 4.377990 2.995722 5.387832 4.339978 5.372501 4.253588 3.826236 1.765365 0.000000 3.077844 3.004765 2.171947 3.182512 1.096080 2.161838 4.443637 4.984415 5.522342 6.377541 6.806201 7.170335 2.360928 3.004584 3.900980 3.915342 0.000000 4.109583 3.358996 2.177725 3.199099 1.094803 2.182821 4.565857 5.015144 5.597815 6.318757 6.790388 7.099707 2.733544 2.321437 3.416319 4.168154 1.764503 0.000000 4.108503 3.362568 3.210863 2.177558 2.182976 1.094716 4.576405 5.560950 5.081655 6.765025 6.376750 7.115860 4.175221 3.438514 2.332724 2.728588 2.900217 2.338036 0.000000 3.061558 2.991958 3.173673 2.171370 2.162034 1.096036 4.435386 5.501617 4.993045 6.789682 6.384471 7.165718 3.898803 3.900199 3.011846 2.364631 2.276467 2.908379 1.764100 0.000000 1.019684 2.054059 2.657578 3.357390 3.465621 3.830048 2.687188 3.115031 3.675998 4.297619 4.720144 4.975791 2.430015 3.586953 4.204782 3.668481 3.351954 4.468106 4.904973 3.887922 0.000000 1.018611 2.065747 2.652668 2.626536 2.699267 2.672952 3.341311 4.193336 4.134072 5.469478 5.424187 5.986236 2.848570 3.706075 3.683915 2.805065 2.463424 3.788437 3.758668 2.408903 1.626063 0.000000 3.417832 2.760956 2.620719 4.138828 4.142084 4.875790 2.174039 1.085541 3.412168 2.132758 3.874738 3.386195 2.323074 2.549569 4.271284 4.879831 4.585065 4.643414 5.637982 5.550217 3.021061 4.174161 0.000000 3.329946 2.755106 4.174997 2.691496 4.925029 4.204721 2.170697 3.410405 1.085932 3.875230 2.136677 3.388977 4.885288 4.357656 2.705244 2.347132 5.575320 5.707043 4.751296 4.601657 3.991166 4.061803 4.328838 0.000000 5.327653 4.683087 4.925570 5.871580 6.445930 6.938874 3.401348 2.154372 3.875765 1.086108 3.400098 2.153847 4.770098 4.610105 5.739486 6.407058 6.989390 6.892146 7.599988 7.652313 4.959441 6.253747 2.449042 4.961288 0.000000 5.275102 4.682986 5.897977 4.970371 6.975317 6.492968 3.401221 3.875780 2.154328 3.400015 1.086053 2.153881 6.412839 5.804085 4.704911 4.787691 7.674766 7.648192 6.977302 7.004565 5.601316 6.183357 4.960727 2.454811 4.296686 0.000000 6.045672 5.401280 6.189726 6.196625 7.579330 7.583891 3.877017 3.400150 3.400187 2.154029 2.154216 1.086029 6.378770 5.909825 5.917463 6.383795 8.243039 8.131741 8.149064 8.239223 5.982184 7.045596 4.277761 4.281524 2.480478 2.480661 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15942 0.83088 0.84367 0.81468 0.99763 1.11256 0.94743 0.22670 0.39733 0.21846 1.17437 0.81385 0.73086 0.53828 0.88830 0.88067 0.79401 0.05452 -0.00217 -0.04207 1.17428 0.81409 0.72371 0.63889 0.86582 0.89153 0.91664 0.09439 0.16389 0.27264 1.17426 0.81413 0.72393 0.64217 0.86245 0.90051 0.91651 0.08946 0.17469 0.22767 1.17425 0.81420 0.72354 0.59937 0.88442 0.87152 0.92520 0.12615 0.09170 0.24657 1.17424 0.81420 0.72343 0.60208 0.88584 0.86943 0.92751 0.12210 0.09245 0.26563 1.17436 0.81382 0.75791 0.38435 0.90826 0.92896 0.76672 -0.15462 -0.25849 0.19387 1.17433 0.81398 0.75123 0.53494 0.93100 0.94066 0.77182 0.04103 0.18890 0.25564 1.17434 0.81397 0.75311 0.54060 0.93063 0.94447 0.76358 0.04753 0.18912 0.23239 1.17437 0.81407 0.75410 0.51577 0.92772 0.93855 0.76116 0.02807 0.09866 0.24382 1.17437 0.81408 0.75458 0.51560 0.92917 0.93826 0.75979 0.02645 0.09468 0.24682 1.17438 0.81413 0.75549 0.51568 0.94053 0.92086 0.76507 0.15203 -0.03466 0.24172 0.52033 0.25456 0.51772 0.26976 0.51652 0.27162 0.51734 0.24508 0.52148 0.25890 0.51986 0.25656 0.51991 0.25900 0.52131 0.25325 0.51033 0.23869 0.51188 0.22868 0.52299 0.23383 0.52109 0.23800 0.52152 0.25075 0.52130 0.25033 0.52104 0.24779 -1.1307 1.0812 0.5850 1.6703 -65.8414 -68.2818 -76.2084 -0.8127 1.8972 -3.5628 4.2691 1.8287 -6.0978 -0.8127 1.8972 -3.5628 37.1146 -2.4556 1.9056 16.8485 -1.7294 -1.1292 -7.3185 7.7874 -0.6581 2.6392 -2141.7319 -503.2031 -282.5641 4.2850 38.0203 2.1089 1.0561 -2.9729 -16.8524 -443.7691 -423.0939 -141.5899 0.7477 3.1601 -6.3539 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 0 146.12439999999998 AuxInfo=1/0/N:12,10,11,5,6,8,9,3,4,7,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:27NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s1;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.486638 0.000000 2.524421 1.569366 0.000000 2.462759 1.562999 2.420105 0.000000 3.038201 2.469471 1.552873 2.499418 0.000000 3.083736 2.492333 2.484257 1.560464 1.568979 0.000000 2.483230 1.541369 2.606500 2.576216 3.864417 3.857629 0.000000 3.814967 2.581123 3.084707 3.251289 4.401255 4.448358 1.421586 0.000000 2.798564 2.573091 3.816100 3.579379 5.020035 4.935256 1.417654 2.434534 0.000000 4.942913 3.883130 4.449918 4.533157 5.809033 5.821546 2.467019 1.412004 2.817485 0.000000 4.207645 3.878496 4.985778 4.776230 6.292376 6.203870 2.464728 2.815712 1.413721 2.438683 0.000000 5.108640 4.399810 5.250796 5.175429 6.632300 6.586560 2.858815 2.451358 2.452428 1.414609 1.412959 0.000000 2.727663 2.224649 1.105774 3.408425 2.234259 3.437524 3.011921 3.546344 3.996328 4.769809 5.113040 5.442443 0.000000 3.470255 2.214318 1.105782 2.799188 2.192323 2.967366 2.754743 2.677919 4.114991 3.993709 5.072201 5.031918 1.780106 0.000000 3.392233 2.183296 2.821177 1.103910 3.079874 2.204851 2.658540 2.837003 3.790099 4.033383 4.755400 4.864248 3.873494 2.760288 0.000000 2.594917 2.211399 3.395697 1.104361 3.403103 2.242906 2.990205 3.839478 3.610142 4.952652 4.779208 5.356781 4.278327 3.863769 1.779180 0.000000 2.991140 2.962129 2.197715 3.191181 1.105714 2.212031 4.432535 5.184330 5.394654 6.568990 6.737107 7.248686 2.442614 3.069345 3.979903 3.888047 0.000000 4.122702 3.415242 2.213344 3.324979 1.104442 2.233408 4.662443 4.934144 5.919221 6.314813 7.113060 7.289929 2.776242 2.412919 3.647194 4.290671 1.774766 0.000000 4.150046 3.368990 3.195743 2.207385 2.224055 1.104714 4.554042 4.871143 5.723279 6.200782 6.893409 7.106420 4.208394 3.353933 2.370802 2.850275 2.997073 2.392978 0.000000 3.211924 3.114087 3.297223 2.219721 2.217974 1.105858 4.547888 5.339829 5.421710 6.686647 6.754247 7.308916 4.090657 3.965556 3.050788 2.433355 2.353384 2.914572 1.770452 0.000000 1.026667 2.118057 2.723129 3.375422 3.402587 3.839434 2.863748 4.149603 3.018469 5.191393 4.338934 5.275739 2.492727 3.698981 4.238437 3.614230 3.163949 4.416214 4.912806 3.977924 0.000000 1.024552 2.114905 2.915094 2.522329 2.878868 2.729214 3.366837 4.634762 3.735865 5.830280 5.144567 6.049483 3.217862 3.928964 3.598715 2.511455 2.623210 3.974282 3.820725 2.525160 1.697628 0.000000 4.219399 2.795457 2.824766 3.194419 3.997717 4.118572 2.189252 1.096512 3.435876 2.164112 3.911992 3.435088 3.429236 2.082449 2.592871 3.998708 4.920433 4.313661 4.346958 5.133500 4.592812 4.904251 0.000000 2.360406 2.738018 4.085133 3.723166 5.094520 4.965339 2.156298 3.417101 1.094234 3.911319 2.191101 3.450769 4.190792 4.633618 4.203071 3.550564 5.266304 6.099289 5.872320 5.236349 2.535783 3.210766 4.330009 0.000000 5.927953 4.755125 5.106072 5.269954 6.424142 6.464257 3.455370 2.175067 3.913786 1.096341 3.434758 2.180303 5.443975 4.449453 4.606416 5.763185 7.267728 6.778388 6.695738 7.406006 6.177029 6.783714 2.482314 5.007509 0.000000 4.812289 4.748675 5.923541 5.639161 7.190058 7.069394 3.452732 3.912191 2.176456 3.434807 1.096519 2.178368 5.974422 6.101221 5.702495 5.495397 7.537547 8.065429 7.809408 7.514331 4.867321 5.710879 5.008477 2.524731 4.344794 0.000000 6.170531 5.495842 6.313888 6.233077 7.710870 7.658298 3.954867 3.445481 3.447636 2.183587 2.183855 1.096055 6.466987 6.037043 5.862153 6.372994 8.335782 8.337384 8.139591 8.385317 6.300092 7.114689 4.337989 4.362154 2.516060 2.516300 0.000000 2.1728589 0.5751046 0.5207846 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5037 LenP2D= 17609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.36D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -481.969244169308 -482.050924277176 -0.081680107868 -482.230995222175 -0.180070944999 -482.232608015915 -0.001612793740 -482.235527045748 -0.002919029832 -482.235791234802 -0.000264189054 -482.235810684654 -0.000019449852 -482.235812870826 -0.000002186172 -482.235704421549 0.000108449277 -482.235704714563 -0.000000293014 -482.235704659533 0.000000055029 -482.235704842299 -0.000000182766 -482.235704844153 -0.000000001854 -482.235704844320 -0.000000000167 -482.235704844336 -0.000000000015 -482.235704844333 0.000000000003 -482.235704844 16 4.803772904819e+02 -2.513722059185e+03 8.542933600827e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.44844454e-01 4.25387530e-01 2.30171659e-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 7 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 0.000375656 -0.006646461 -0.011402356 -0.000807626 0.003385015 0.010636509 0.004854868 0.011924345 0.010613859 0.004596955 -0.011122721 -0.000097413 -0.008772992 0.010968765 -0.001380356 -0.008600098 -0.010339436 -0.000360002 -0.024548168 -0.000485776 -0.000954341 0.003212811 0.009221118 -0.001663422 0.003459466 -0.010290214 -0.000864537 0.006514567 0.008452638 0.000205522 0.004640408 -0.008787981 0.000443216 0.013767679 0.000992995 0.002089024 0.003510241 0.004540918 -0.004103644 0.004455478 0.001139716 0.004760920 0.005938723 0.001423398 0.002689201 0.003441640 -0.003741818 -0.003972014 -0.004979002 0.003795840 -0.003573940 -0.003095315 0.004014705 0.003450831 -0.003359469 -0.003575977 0.003942535 -0.004548064 -0.004490835 -0.003234691 0.009742322 0.005784745 -0.006865837 -0.011650786 -0.007004068 -0.002019917 -0.006217240 0.003976848 0.000419234 -0.005912272 -0.003281989 -0.000880726 0.003504665 0.005906439 0.000508142 0.003518269 -0.005859125 0.000521243 0.006957285 0.000098915 0.001092961 0.024548168 0.006383919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -482.247549227617 -482.247638462881 -0.000089235264 -482.247638501588 -0.000000038707 -482.247777404698 -0.000138903110 -482.247777633253 -0.000000228555 -482.247777648489 -0.000000015236 -482.247777727431 -0.000000078942 -482.247777734915 -0.000000007484 -482.247777735042 -0.000000000126 -482.247777735050 -0.000000000008 -482.247777735053 -0.000000000003 -482.247777735 11 4.796051709741e+02 -2.495022644030e+03 8.455061389787e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -13.969627 -9.936370 -9.901364 -9.896654 -9.895093 -9.894411 -9.894370 -9.892088 -9.890969 -9.887969 -9.887164 -9.886138 -0.815018 -0.760176 -0.726164 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-1.43781 -2.64609 0.63593 -1.52135 1.48369 0.23709 1.03767 0.66801 -0.26341 -0.10220 -0.08904 -0.07839 0.15014 -1.07167 -0.10564 -0.20887 -0.13292 -0.12478 -0.18775 -0.04563 1.02311 0.08580 -0.09512 -0.00348 -1.22930 2.40544 0.53118 0.15912 1.48763 1.58683 0.46035 2.14065 -0.49142 -0.84618 1.42196 -1.32931 -1.15780 -0.09111 0.08470 -0.00577 -0.08358 -0.01772 -0.01905 -0.01140 0.01833 0.00893 -0.09411 -0.03034 -0.01152 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15931 0.83108 0.82884 0.80847 1.05918 1.10195 0.91426 0.36526 0.40400 0.17310 1.17445 0.81389 0.73001 0.55561 0.87835 0.84948 0.80382 0.01935 -0.03779 -0.01298 1.17435 0.81413 0.72479 0.63760 0.85319 0.87373 0.91776 0.08417 0.13855 0.29919 1.17432 0.81414 0.72450 0.64895 0.85051 0.91370 0.88697 0.09492 0.23574 0.20882 1.17432 0.81426 0.72430 0.61424 0.87349 0.87305 0.89908 0.13051 0.13888 0.19112 1.17432 0.81427 0.72384 0.61727 0.87208 0.86631 0.90687 0.12576 0.12708 0.21527 1.17443 0.81383 0.75520 0.44032 0.89921 0.82540 0.84764 -0.17626 0.00645 -0.00711 1.17437 0.81402 0.74966 0.54822 0.92304 0.83475 0.85891 0.09814 0.21093 0.19899 1.17439 0.81400 0.75133 0.56630 0.91677 0.83084 0.86427 0.02018 0.22539 0.25415 1.17441 0.81412 0.75395 0.52707 0.91643 0.82893 0.85917 0.01178 0.18988 0.17463 1.17442 0.81413 0.75459 0.52327 0.92372 0.82767 0.85155 0.04114 0.17895 0.13292 1.17442 0.81417 0.75449 0.53311 0.93349 0.82293 0.84699 0.14214 0.13175 0.09477 0.51483 0.24894 0.51697 0.27996 0.51630 0.25077 0.51283 0.24178 0.51640 0.26674 0.51546 0.27102 0.51571 0.26644 0.51669 0.26639 0.50256 0.23906 0.50274 0.21450 0.51821 0.26383 0.51054 0.20087 0.51686 0.26345 0.51668 0.26301 0.51637 0.25935 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 N 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 -0.645443 0.225815 -0.517467 -0.552577 -0.433257 -0.443084 0.420885 -0.411027 -0.417611 -0.250383 -0.222368 -0.248252 0.236231 0.203074 0.232937 0.245392 0.216863 0.213519 0.217852 0.216916 0.258380 0.282768 0.217964 0.288588 0.219692 0.220303 0.224289 0.00000 -6.52467455e-01 2.66659071e-01 -4.14301257e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6584 0.6778 -0.1053 1.7947 -66.2623 -74.5727 -69.1338 0.3595 1.9024 2.7409 3.7273 -4.5831 0.8558 0.3595 1.9024 2.7409 35.4838 -0.6099 -9.8643 3.3619 -7.8561 -3.9663 0.6314 4.2916 1.8297 6.4358 -2200.5776 -406.6279 -407.1393 42.0839 27.4276 37.3689 -57.0534 16.6745 -52.1993 -451.2038 -440.4398 -134.1536 19.1904 -0.3179 13.5367 0 -482.2477777 2.884E-9 9.292E-6 2.7711449,-3.407387,0.6362421,0.2672797,1.41436,2.0378232 C01 [X(C11H15N1)] -0.6524675 0.2666591 -0.0414301 @ -0.000003092 -0.000014446 -0.000014169 -0.000005135 0.000030418 0.000020801 0.000010760 -0.000002965 0.000017552 0.000004255 -0.000004273 0.000008462 -0.000005773 -0.000005261 -0.000003368 0.000003314 -0.000011447 0.000002231 -0.000006088 -0.000019916 -0.000019076 0.000019876 0.000006706 0.000005188 -0.000003423 0.000013985 -0.000005064 -0.000015477 0.000004879 -0.000004606 0.000006846 0.000014615 -0.000005709 0.000000405 -0.000005692 -0.000018043 -0.000010102 0.000001451 0.000008353 0.000002839 -0.000003137 0.000007462 0.000005514 -0.000004613 -0.000003188 0.000009810 -0.000004358 -0.000003728 -0.000003694 0.000004728 0.000012669 0.000001182 -0.000005755 0.000014438 0.000002806 -0.000012522 0.000006227 0.000005162 -0.000004785 -0.000002344 -0.000005265 0.000009764 0.000001999 -0.000006808 0.000001517 0.000008141 -0.000006266 -0.000005260 0.000002702 -0.000001834 0.000003962 -0.000006905 0.000003913 -0.000001423 -0.000004946 -0.000003613 0.000007845 -0.000014909 -0.000000110 0.000005982 -0.000010168 146.12439999999998 AuxInfo=1/0/N:12,10,11,5,6,8,9,3,4,7,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:27NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s1;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000167651 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:12,10,11,5,6,8,9,3,4,7,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:27NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s1;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6956.inp" -scrdir="/scratch/" chk=000167651-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 000167651 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 14 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 14.0030740 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 2 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 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| 0.000271 0.000065 0.121217 0.033335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.248332e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 687.6635557707 150 348 150 44 44 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 27 27 27 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 0 146.12439999999998 AuxInfo=1/0/N:12,10,11,5,6,8,9,3,4,7,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:27NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s1;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.486637 0.000000 2.524420 1.569366 0.000000 2.462759 1.562999 2.420104 0.000000 3.038201 2.469471 1.552873 2.499418 0.000000 3.083735 2.492333 2.484257 1.560464 1.568980 0.000000 2.483230 1.541369 2.606501 2.576215 3.864418 3.857629 0.000000 3.814967 2.581122 3.084707 3.251289 4.401255 4.448359 1.421586 0.000000 2.798565 2.573091 3.816100 3.579379 5.020035 4.935257 1.417654 2.434534 0.000000 4.942913 3.883130 4.449918 4.533157 5.809033 5.821546 2.467018 1.412004 2.817485 0.000000 4.207646 3.878496 4.985778 4.776230 6.292376 6.203871 2.464728 2.815712 1.413721 2.438683 0.000000 5.108641 4.399809 5.250796 5.175429 6.632300 6.586561 2.858815 2.451357 2.452428 1.414609 1.412959 0.000000 2.727663 2.224649 1.105774 3.408425 2.234260 3.437525 3.011922 3.546345 3.996328 4.769809 5.113041 5.442443 0.000000 3.470255 2.214318 1.105783 2.799187 2.192323 2.967366 2.754743 2.677919 4.114991 3.993709 5.072201 5.031918 1.780106 0.000000 3.392233 2.183296 2.821177 1.103910 3.079873 2.204851 2.658540 2.837004 3.790100 4.033384 4.755400 4.864248 3.873494 2.760288 0.000000 2.594916 2.211400 3.395697 1.104362 3.403102 2.242905 2.990205 3.839478 3.610143 4.952652 4.779208 5.356782 4.278328 3.863768 1.779181 0.000000 2.991139 2.962129 2.197715 3.191181 1.105714 2.212031 4.432535 5.184330 5.394654 6.568990 6.737108 7.248686 2.442614 3.069346 3.979903 3.888047 0.000000 4.122701 3.415243 2.213345 3.324979 1.104442 2.233409 4.662444 4.934145 5.919222 6.314813 7.113061 7.289929 2.776243 2.412920 3.647194 4.290671 1.774767 0.000000 4.150046 3.368990 3.195743 2.207386 2.224054 1.104714 4.554042 4.871143 5.723279 6.200782 6.893409 7.106420 4.208395 3.353933 2.370802 2.850275 2.997073 2.392977 0.000000 3.211923 3.114087 3.297223 2.219721 2.217974 1.105857 4.547887 5.339829 5.421710 6.686646 6.754247 7.308915 4.090657 3.965556 3.050787 2.433354 2.353384 2.914572 1.770452 0.000000 1.026666 2.118056 2.723128 3.375422 3.402587 3.839433 2.863749 4.149602 3.018469 5.191393 4.338935 5.275739 2.492727 3.698981 4.238436 3.614230 3.163949 4.416214 4.912806 3.977923 0.000000 1.024552 2.114906 2.915093 2.522329 2.878868 2.729213 3.366837 4.634762 3.735866 5.830280 5.144568 6.049483 3.217862 3.928964 3.598714 2.511455 2.623209 3.974282 3.820725 2.525160 1.697627 0.000000 4.219399 2.795458 2.824767 3.194419 3.997717 4.118572 2.189252 1.096512 3.435877 2.164112 3.911992 3.435088 3.429237 2.082448 2.592872 3.998709 4.920433 4.313661 4.346958 5.133500 4.592812 4.904252 0.000000 2.360406 2.738017 4.085133 3.723166 5.094520 4.965339 2.156298 3.417101 1.094234 3.911319 2.191102 3.450769 4.190793 4.633618 4.203070 3.550564 5.266304 6.099289 5.872320 5.236349 2.535784 3.210767 4.330009 0.000000 5.927953 4.755124 5.106072 5.269954 6.424142 6.464257 3.455369 2.175067 3.913786 1.096341 3.434758 2.180303 5.443975 4.449452 4.606416 5.763185 7.267727 6.778388 6.695738 7.406005 6.177028 6.783713 2.482313 5.007509 0.000000 4.812290 4.748674 5.923541 5.639160 7.190058 7.069394 3.452732 3.912191 2.176455 3.434807 1.096519 2.178368 5.974422 6.101221 5.702495 5.495397 7.537547 8.065430 7.809409 7.514330 4.867322 5.710879 5.008477 2.524731 4.344794 0.000000 6.170531 5.495841 6.313888 6.233077 7.710870 7.658299 3.954867 3.445482 3.447637 2.183587 2.183855 1.096055 6.466987 6.037042 5.862153 6.372995 8.335783 8.337385 8.139592 8.385317 6.300092 7.114689 4.337989 4.362154 2.516060 2.516300 0.000000 C11H15N 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 0 146.12439999999998 AuxInfo=1/0/N:12,10,11,5,6,8,9,3,4,7,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:27NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s1;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1728592 0.5751045 0.5207846 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= 5253 NPrTT= 26403 LenC2= 5037 LenP2D= 17609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.36D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -482.004673111058 -482.080267131057 -0.075594019999 -482.243430103004 -0.163162971947 -482.245062389718 -0.001632286713 -482.247456114482 -0.002393724764 -482.247638465979 -0.000182351497 -482.247655976844 -0.000017510865 -482.247657735684 -0.000001758840 -482.247745256605 -0.000087520921 -482.247745383529 -0.000000126924 -482.247745395261 -0.000000011732 -482.247745511386 -0.000000116125 -482.247745512951 -0.000000001565 -482.247745513041 -0.000000000089 -482.247745513061 -0.000000000020 -482.247745513062 -0.000000000001 -482.247745513 16 4.796052116889e+02 -2.495022508827e+03 8.455059958546e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862796. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.55D-15 1.19D-09 XBig12= 2.25D+02 7.04D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.55D-15 1.19D-09 XBig12= 4.66D+01 1.32D+00. 81 vectors produced by pass 2 Test12= 5.55D-15 1.19D-09 XBig12= 1.58D-01 6.55D-02. 81 vectors produced by pass 3 Test12= 5.55D-15 1.19D-09 XBig12= 2.67D-05 5.66D-04. 39 vectors produced by pass 4 Test12= 5.55D-15 1.19D-09 XBig12= 9.20D-09 1.23D-05. 3 vectors produced by pass 5 Test12= 5.55D-15 1.19D-09 XBig12= 1.61D-12 1.03D-07. 1 vectors produced by pass 6 Test12= 5.55D-15 1.19D-09 XBig12= 6.45D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 367 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.694 -0.354 117.166 -0.966 0.741 80.733 254.156 0.466 235.135 -2.860 1.674 126.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1148.800S Sat Sep 9 14:12:48 2017 -13.96963 -9.93637 -9.90137 -9.89666 -9.89510 -9.89442 -9.89437 -9.89209 -9.89096 -9.88798 -9.88716 -9.88614 -0.81502 -0.76018 -0.72616 -0.67448 -0.66095 -0.63779 -0.61463 -0.54053 -0.52859 -0.50696 -0.49044 -0.45996 -0.43240 -0.42572 -0.40792 -0.40025 -0.38340 -0.36738 -0.36010 -0.35733 -0.32493 -0.32343 -0.30626 -0.29492 -0.29345 -0.29021 -0.28393 -0.27937 -0.27291 -0.21411 -0.20699 -0.17678 -0.02888 -0.02416 0.05674 0.08996 0.09609 0.10377 0.11004 0.11192 0.11588 0.12513 0.13984 0.14264 0.14806 0.14876 0.16287 0.16911 0.18066 0.19314 0.19709 0.21053 0.21607 0.23231 0.23518 0.25255 0.26331 0.26556 0.27130 0.27721 0.28438 0.28781 0.29365 0.30739 0.31732 0.32920 0.34446 0.34944 0.35556 0.36214 0.36499 0.38022 0.39368 0.40177 0.40527 0.41687 0.41728 0.42324 0.43819 0.44217 0.44350 0.46689 0.47868 0.48853 0.49499 0.52502 0.53669 0.55732 0.58637 0.60041 0.61667 0.63474 0.64649 0.65395 0.67985 0.69288 0.71265 0.73431 0.78091 0.84829 0.91008 0.91882 0.93433 0.94340 0.95373 0.96647 0.97515 1.02568 1.03165 1.04658 1.05563 1.09505 1.11366 1.12133 1.16051 1.17037 1.17773 1.20855 1.24446 1.26036 1.29779 1.34098 1.37728 1.46137 1.48411 1.54653 22.33775 22.51809 22.56966 22.58189 22.61682 22.64093 22.67110 22.68662 22.69876 22.72090 22.79389 31.52566 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 N 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 -0.645570 0.226160 -0.517493 -0.552655 -0.433040 -0.443221 0.420724 -0.410986 -0.417544 -0.250436 -0.222296 -0.248295 0.236189 0.203043 0.232944 0.245402 0.216796 0.213462 0.217873 0.216932 0.258394 0.282768 0.217932 0.288619 0.219704 0.220279 0.224315 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.104408 0.226160 -0.078261 -0.074309 -0.002782 -0.008416 0.420724 -0.193055 -0.128926 -0.030732 -0.002017 -0.023980 0.00000 6.61405279e-01 -1.19538554e-01 -2.16234072e-01 1.57693990e+02 -3.53558150e-01 1.17165853e+02 -9.65951934e-01 7.41275520e-01 8.07332427e+01 -20.2484 -10.6800 -0.0006 -0.0006 0.0004 7.7077 33.9973 64.1357 105.9985 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6993 63.3671 105.9706 135.4861 221.2985 249.7101 271.0020 319.3264 369.9562 403.2701 409.3437 464.0597 534.2153 601.2240 617.2526 644.4945 668.6901 708.0129 715.8916 764.5837 788.9735 813.0296 856.3674 883.9584 906.5896 923.2233 934.5856 956.7159 980.8457 989.4149 1005.9647 1020.5602 1027.2550 1031.0492 1041.8111 1067.4270 1079.1865 1157.8227 1167.9367 1168.6203 1182.7164 1198.5199 1224.1840 1237.9274 1267.3189 1280.5200 1296.3199 1304.9983 1306.6297 1329.0653 1378.5357 1431.3013 1458.9694 1469.0840 1472.4162 1478.8875 1492.8461 1587.3158 1610.1956 1636.5232 2991.3280 2995.5474 3006.9593 3018.7789 3040.2673 3054.3271 3069.6159 3083.9919 3114.1013 3122.6172 3136.1205 3152.5858 3163.6713 3442.6327 3572.5597 3.3694 1.7435 3.0329 2.7784 1.1724 2.7532 3.3993 4.9405 2.4121 2.4407 2.7932 3.0831 3.0127 1.7378 6.2302 3.6480 2.2070 1.7605 2.0412 1.8503 1.5607 1.9110 1.2596 2.6073 2.5585 1.5944 1.7021 2.1411 1.3586 5.7301 1.3430 1.7204 2.1288 1.7677 2.0241 2.2340 1.5932 1.8067 1.3689 1.1169 1.1444 1.5505 1.2429 1.7688 1.4595 1.4230 1.4224 1.3501 1.4569 1.6741 8.4499 2.2347 1.1046 1.1980 1.0822 1.8176 1.1025 6.1129 5.8326 1.1107 1.0587 1.0606 1.0622 1.0646 1.1010 1.1024 1.1042 1.1044 1.0846 1.0874 1.0935 1.0960 1.0981 1.0451 1.0967 0.0023 0.0041 0.0201 0.0300 0.0338 0.1011 0.1471 0.2968 0.1945 0.2339 0.2758 0.3912 0.5066 0.3701 1.3985 0.8928 0.5814 0.5200 0.6163 0.6373 0.5724 0.7442 0.5443 1.2003 1.2390 0.8007 0.8759 1.1546 0.7701 3.3050 0.8008 1.0558 1.3235 1.1072 1.2943 1.4997 1.0932 1.4270 1.1002 0.8987 0.9432 1.3122 1.0974 1.5970 1.3811 1.3748 1.4083 1.3547 1.4655 1.7423 9.4610 2.6973 1.3854 1.5233 1.3823 2.3422 1.4476 9.0745 8.9099 1.7526 5.5815 5.6073 5.6585 5.7158 5.9962 6.0594 6.1300 6.1888 6.1968 6.2472 6.3363 6.4178 6.4758 7.2981 8.2472 0.0733 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