Gaussian 09 GINC-KIMIK2034 CBGUSER 000144542 EM64L-G09RevD.01 19-Jul-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 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3/rA:28NNCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9;s10s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2799.inp" -scrdir="/scratch/" chk=000144542.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 000144542 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 2 3 9 4 10 5 6 13 7 8 14 7 15 16 8 17 18 19 20 21 22 11 23 24 12 25 26 12 27 28 1.4589 1.4695 1.4644 1.4694 1.4643 1.5418 1.5439 1.0956 1.5439 1.5418 1.0956 1.5401 1.0963 1.0964 1.5402 1.0971 1.0967 1.0971 1.0967 1.0963 1.0965 1.5148 1.0967 1.096 1.5148 1.0968 1.096 1.3459 1.0849 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 1 5 5 6 2 2 2 7 7 8 3 3 3 7 7 15 3 3 3 8 8 17 4 4 4 5 5 19 4 4 4 6 6 21 1 1 1 11 11 23 2 2 2 12 12 25 9 9 12 10 10 11 1 1 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 3 9 9 4 10 10 5 6 13 6 13 13 7 8 14 8 14 14 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 12 27 27 11 28 28 110.2881 107.5337 116.6928 110.2918 107.5338 116.6962 112.1679 103.8588 111.5939 108.4789 110.9416 109.5007 103.8596 112.1698 111.5917 108.4799 109.5013 110.9397 109.2402 110.5302 110.5552 109.7043 110.0551 106.7291 109.1205 110.9222 110.2695 109.6801 110.0551 106.7716 109.1197 110.9128 110.2722 109.6856 110.0532 106.7757 109.2368 110.5363 110.5581 109.7009 110.0507 106.7313 110.1812 112.347 108.9925 109.187 108.1262 107.8917 110.1926 112.3455 108.9891 109.1872 108.1247 107.8861 120.9264 118.7003 120.3602 120.9095 118.7159 120.3614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 D93 D94 D95 D96 D97 D98 3 3 9 9 2 2 2 9 9 9 2 2 2 3 3 3 1 1 1 10 10 10 1 1 1 4 4 4 1 1 1 6 6 6 13 13 13 1 1 1 5 5 5 13 13 13 2 2 2 8 8 8 14 14 14 2 2 2 7 7 7 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 23 23 24 24 2 2 25 25 26 26 9 9 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 2 2 2 2 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 10 10 10 10 10 10 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 4 10 4 10 5 6 13 5 6 13 11 23 24 11 23 24 7 8 14 7 8 14 12 25 26 12 25 26 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 4 19 20 4 19 20 4 19 20 4 21 22 4 21 22 4 21 22 12 27 12 27 12 27 11 28 11 28 11 28 10 28 10 28 27.5883 155.8421 155.8352 -75.9111 39.8596 -77.0791 165.0533 -83.1909 159.8705 42.0029 53.9735 -68.0104 172.4664 178.436 56.4521 -63.0711 -77.0802 39.8611 165.0521 159.8637 -83.195 41.996 53.9743 -68.0169 172.47 178.4441 56.4529 -63.0601 -58.9063 -179.7058 62.3446 55.2276 -65.5719 176.4785 175.5423 54.7427 -63.2068 53.5993 -67.3401 174.5926 -65.8867 173.1739 55.1066 172.9068 51.9674 -66.0999 53.6002 -67.3395 174.5923 -65.8889 173.1714 55.1031 172.9058 51.9661 -66.1021 -58.9081 -179.7052 62.3369 55.2284 -65.5686 176.4734 175.5435 54.7464 -63.2116 8.8534 130.5393 -112.2722 130.1555 -108.1586 9.0298 -112.7006 8.9854 126.1738 8.8531 130.1584 -112.6995 130.5477 -108.1469 8.9951 -112.271 9.0343 126.1764 -15.6207 163.062 108.215 -73.1022 -134.6436 44.0392 -15.6198 163.0641 108.2218 -73.0944 -134.6442 44.0396 -3.7314 177.6064 177.6077 -1.0545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5319 LenP2D= 19014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.56D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00550 0.00809 0.01156 0.01369 0.01525 0.01686 0.01942 0.02042 0.02196 0.03076 0.03243 0.03648 0.04211 0.04255 0.04476 0.04906 0.04944 0.05173 0.05309 0.05384 0.05571 0.05588 0.06720 0.06953 0.06965 0.07434 0.07453 0.07483 0.07669 0.07671 0.07701 0.08561 0.08745 0.09025 0.09393 0.09407 0.10215 0.10522 0.11238 0.12996 0.15995 0.16004 0.16065 0.16247 0.16733 0.19063 0.21935 0.21959 0.25062 0.25702 0.26815 0.28176 0.28624 0.28832 0.29682 0.30544 0.31009 0.33887 0.34001 0.34016 0.34042 0.34045 0.34077 0.34087 0.34094 0.34097 0.34124 0.34139 0.34158 0.34172 0.34497 0.34913 0.35382 0.35413 0.35484 0.35916 0.54214 RFO step: Lambda=-4.32003462D-06. 1 2 3 0.00220774 0.00000292 0.00000000 0.00003174 0.00003168 0.00003168 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.87286 2.83352 2.79852 2.83353 2.79852 2.94452 2.92781 2.08973 2.92780 2.94452 2.08973 2.95497 2.09059 2.08882 2.95496 2.08640 2.09216 2.08641 2.09216 2.09059 2.08882 2.87002 2.11521 2.09463 2.87002 2.11521 2.09463 2.56523 2.07442 2.07442 1.88403 1.85005 2.03568 1.88402 1.85004 2.03568 1.95262 1.84961 1.86912 1.91302 1.94125 1.93605 1.84960 1.95261 1.86912 1.91302 1.93606 1.94125 1.88342 1.92109 1.91374 1.94657 1.92571 1.87350 1.88008 1.91267 1.91021 1.92921 1.94479 1.88687 1.88008 1.91267 1.91021 1.92920 1.94479 1.88687 1.88342 1.92110 1.91372 1.94657 1.92572 1.87350 1.89918 1.97490 1.87856 1.91136 1.91907 1.88022 1.89918 1.97490 1.87856 1.91135 1.91907 1.88023 2.12473 2.04939 2.10882 2.12474 2.04938 2.10882 0.51660 2.70996 2.70996 -1.37987 0.70181 -1.38232 2.83313 -1.37716 2.82189 0.75416 0.96992 -1.15888 3.04893 3.06712 0.93833 -1.13705 -1.38233 0.70181 2.83313 2.82190 -1.37715 0.75416 0.96991 -1.15887 3.04893 3.06711 0.93832 -1.13707 -1.15752 2.99779 0.94058 0.88887 -1.23902 2.98696 3.03621 0.90832 -1.14888 0.87365 -1.22605 2.99077 -1.23630 2.94718 0.88082 2.89647 0.79677 -1.26959 0.87366 -1.22603 2.99079 -1.23628 2.94721 0.88084 2.89649 0.79680 -1.26957 -1.15753 2.99776 0.94056 0.88885 -1.23904 2.98694 3.03620 0.90830 -1.14889 0.29017 2.37941 -1.80524 2.40224 -1.79171 0.30683 -1.80038 0.28886 2.38739 0.29019 2.40227 -1.80035 2.37943 -1.79167 0.28890 -1.80521 0.30687 2.38744 -0.28447 2.83347 1.88245 -1.28279 -2.33797 0.77998 -0.28447 2.83347 1.88245 -1.28279 -2.33797 0.77998 -0.07706 3.08898 3.08898 -0.02817 -0.00013 0.00023 0.00007 0.00023 0.00007 -0.00044 0.00012 -0.00020 0.00012 -0.00044 -0.00020 0.00009 -0.00013 -0.00001 0.00009 -0.00008 0.00009 -0.00009 0.00009 -0.00013 -0.00001 0.00003 -0.00034 -0.00009 0.00003 -0.00034 -0.00009 0.00021 -0.00013 -0.00013 0.00004 0.00002 -0.00004 0.00004 0.00002 -0.00004 0.00000 -0.00004 0.00011 -0.00013 0.00002 0.00004 -0.00004 0.00000 0.00011 -0.00013 0.00004 0.00002 0.00019 -0.00003 -0.00007 -0.00008 -0.00004 0.00002 -0.00007 0.00008 0.00007 0.00003 0.00001 -0.00012 -0.00007 0.00008 0.00007 0.00003 0.00001 -0.00012 0.00019 -0.00003 -0.00007 -0.00008 -0.00004 0.00002 0.00006 -0.00009 0.00006 0.00003 -0.00010 0.00003 0.00007 -0.00009 0.00006 0.00003 -0.00010 0.00003 -0.00005 0.00008 -0.00003 -0.00006 0.00008 -0.00003 0.00007 0.00006 0.00006 0.00006 -0.00012 0.00006 -0.00002 -0.00016 0.00002 -0.00006 -0.00001 -0.00004 -0.00006 0.00004 0.00001 -0.00001 0.00006 -0.00012 -0.00002 0.00002 -0.00016 -0.00006 -0.00001 -0.00004 -0.00006 0.00004 0.00001 -0.00001 0.00010 0.00009 0.00013 -0.00003 -0.00004 0.00000 -0.00006 -0.00006 -0.00003 -0.00004 -0.00008 -0.00003 0.00006 0.00002 0.00007 0.00009 0.00005 0.00010 -0.00004 -0.00008 -0.00003 0.00006 0.00002 0.00007 0.00009 0.00005 0.00010 0.00010 0.00009 0.00013 -0.00003 -0.00004 0.00000 -0.00006 -0.00006 -0.00003 -0.00001 0.00006 -0.00006 0.00003 0.00010 -0.00002 -0.00002 0.00005 -0.00007 -0.00001 0.00003 -0.00002 0.00006 0.00010 0.00005 -0.00006 -0.00002 -0.00007 0.00003 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00003 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00085 0.00037 -0.00007 0.00037 -0.00007 -0.00022 0.00050 -0.00066 0.00050 -0.00023 -0.00066 -0.00003 -0.00040 -0.00021 -0.00003 -0.00031 0.00020 -0.00031 0.00020 -0.00040 -0.00021 -0.00007 -0.00088 -0.00032 -0.00007 -0.00088 -0.00032 0.00046 -0.00033 -0.00033 0.00031 0.00128 -0.00026 0.00031 0.00129 -0.00026 0.00037 -0.00072 0.00258 -0.00138 0.00011 -0.00099 -0.00072 0.00037 0.00258 -0.00138 -0.00099 0.00011 0.00111 0.00103 -0.00039 -0.00089 -0.00017 -0.00071 -0.00020 0.00136 0.00076 0.00000 -0.00030 -0.00156 -0.00020 0.00135 0.00076 0.00000 -0.00030 -0.00155 0.00111 0.00103 -0.00038 -0.00090 -0.00018 -0.00071 0.00111 -0.00082 0.00054 -0.00005 -0.00089 0.00007 0.00112 -0.00082 0.00054 -0.00005 -0.00089 0.00006 -0.00017 0.00030 -0.00012 -0.00018 0.00031 -0.00012 0.00184 0.00272 0.00272 0.00360 -0.00269 -0.00077 -0.00055 -0.00462 -0.00270 -0.00248 -0.00187 -0.00205 -0.00200 -0.00046 -0.00065 -0.00059 -0.00077 -0.00269 -0.00055 -0.00271 -0.00463 -0.00248 -0.00187 -0.00206 -0.00200 -0.00046 -0.00065 -0.00059 0.00253 0.00231 0.00279 0.00098 0.00076 0.00124 -0.00110 -0.00132 -0.00084 0.00033 -0.00034 0.00031 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-0.00106 -0.00133 -0.00409 -0.00257 -0.00243 -0.00519 -0.00367 -0.00173 -0.00190 -0.00190 -0.00088 -0.00105 -0.00105 0.00298 0.00229 0.00337 0.00017 -0.00052 0.00056 -0.00018 -0.00087 0.00021 0.00001 -0.00052 0.00085 0.00176 0.00124 0.00260 0.00255 0.00203 0.00339 0.00000 -0.00053 0.00084 0.00175 0.00122 0.00258 0.00254 0.00201 0.00338 0.00299 0.00231 0.00337 0.00018 -0.00050 0.00057 -0.00017 -0.00085 0.00021 -0.00087 0.00058 -0.00202 0.00033 0.00177 -0.00083 -0.00114 0.00031 -0.00229 -0.00088 0.00031 -0.00116 0.00056 0.00175 0.00028 -0.00204 -0.00085 -0.00232 0.00076 -0.00010 0.00040 -0.00046 0.00014 -0.00073 0.00076 -0.00011 0.00041 -0.00046 0.00014 -0.00073 -0.00010 0.00078 0.00078 0.00167 2.87212 2.83414 2.79866 2.83414 2.79866 2.94309 2.92819 2.08898 2.92818 2.94309 2.08898 2.95516 2.09017 2.08885 2.95516 2.08618 2.09252 2.08618 2.09252 2.09017 2.08886 2.86990 2.11411 2.09431 2.86990 2.11411 2.09431 2.56560 2.07401 2.07401 1.88455 1.85105 2.03476 1.88455 1.85105 2.03476 1.95255 1.84813 1.87171 1.91153 1.94111 1.93667 1.84813 1.95255 1.87171 1.91153 1.93667 1.94111 1.88557 1.92123 1.91309 1.94595 1.92527 1.87288 1.87992 1.91400 1.91106 1.92908 1.94515 1.88468 1.87992 1.91400 1.91106 1.92908 1.94515 1.88468 1.88557 1.92123 1.91308 1.94595 1.92527 1.87288 1.90023 1.97407 1.87895 1.91133 1.91826 1.88041 1.90023 1.97407 1.87895 1.91133 1.91826 1.88042 2.12457 2.04981 2.10854 2.12457 2.04981 2.10854 0.51998 2.71314 2.71314 -1.37688 0.69772 -1.38366 2.83056 -1.38235 2.81946 0.75049 0.96818 -1.16078 3.04703 3.06623 0.93727 -1.13811 -1.38366 0.69772 2.83055 2.81946 -1.38235 0.75049 0.96818 -1.16077 3.04703 3.06623 0.93727 -1.13811 -1.15454 3.00008 0.94394 0.88904 -1.23953 2.98752 3.03603 0.90746 -1.14868 0.87366 -1.22657 2.99162 -1.23454 2.94842 0.88342 2.89902 0.79880 -1.26620 0.87366 -1.22656 2.99163 -1.23454 2.94843 0.88343 2.89902 0.79881 -1.26619 -1.15454 3.00007 0.94394 0.88903 -1.23954 2.98751 3.03603 0.90745 -1.14868 0.28930 2.37998 -1.80727 2.40257 -1.78993 0.30600 -1.80152 0.28916 2.38510 0.28931 2.40258 -1.80151 2.37999 -1.78992 0.28918 -1.80726 0.30601 2.38511 -0.28371 2.83337 1.88286 -1.28325 -2.33783 0.77925 -0.28371 2.83337 1.88285 -1.28326 -2.33783 0.77925 -0.07716 3.08976 3.08976 -0.02650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000440 0.000095 0.008862 0.002207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.446975e-06 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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 2 3 9 4 10 5 6 13 7 8 14 7 15 16 8 17 18 19 20 21 22 11 23 24 12 25 26 12 27 28 1.5202 1.4994 1.4809 1.4994 1.4809 1.5582 1.5493 1.1058 1.5493 1.5582 1.1058 1.5637 1.1063 1.1054 1.5637 1.1041 1.1071 1.1041 1.1071 1.1063 1.1054 1.5187 1.1193 1.1084 1.5187 1.1193 1.1084 1.3575 1.0977 1.0977 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 2 3 1 1 4 1 1 1 5 5 6 2 2 2 7 7 8 3 3 3 7 7 15 3 3 3 8 8 17 4 4 4 5 5 19 4 4 4 6 6 21 1 1 1 11 11 23 2 2 2 12 12 25 9 9 12 10 10 11 1 1 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 3 9 9 4 10 10 5 6 13 6 13 13 7 8 14 8 14 14 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 12 27 27 11 28 28 107.9468 106.0 116.6361 107.9466 105.9997 116.6361 111.8767 105.9746 107.0927 109.6077 111.2255 110.9277 105.9744 111.8762 107.0928 109.6082 110.9278 111.2254 107.9118 110.0706 109.6493 111.5302 110.3352 107.3436 107.7204 109.5881 109.4467 110.5354 111.4281 108.1095 107.7205 109.5881 109.4472 110.535 111.4281 108.1095 107.9119 110.071 109.6483 111.5305 110.3355 107.3435 108.815 113.1534 107.6333 109.5126 109.9549 107.7287 108.8148 113.1535 107.6333 109.5123 109.9548 107.7292 121.7378 117.4216 120.8265 121.7385 117.4207 120.8267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D91 D92 D93 D94 D95 D96 D97 3 3 9 9 2 2 2 9 9 9 2 2 2 3 3 3 1 1 1 10 10 10 1 1 1 4 4 4 1 1 1 6 6 6 13 13 13 1 1 1 5 5 5 13 13 13 2 2 2 8 8 8 14 14 14 2 2 2 7 7 7 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 23 23 24 24 2 2 25 25 26 26 9 9 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 2 2 2 2 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 10 10 10 10 10 10 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 10 4 10 5 6 13 5 6 13 11 23 24 11 23 24 7 8 14 7 8 14 12 25 26 12 25 26 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 4 19 20 4 19 20 4 19 20 4 21 22 4 21 22 4 21 22 12 27 12 27 12 27 11 28 11 28 11 28 10 28 10 29.5993 155.2692 155.2694 -79.0606 40.2106 -79.2014 162.3264 -78.9056 161.6823 43.2101 55.5721 -66.3987 174.6909 175.7328 53.7621 -65.1483 -79.2015 40.2108 162.3262 161.6827 -78.9051 43.2103 55.5719 -66.3983 174.6906 175.7322 53.762 -65.1491 -66.3208 171.7605 53.8912 50.9283 -70.9904 171.1403 173.9617 52.0431 -65.8262 50.0565 -70.2474 171.3587 -70.8349 168.8612 50.4673 165.9557 45.6518 -72.7421 50.0571 -70.2463 171.3597 -70.8339 168.8627 50.4687 165.9564 45.653 -72.741 -66.3216 171.759 53.8903 50.9274 -70.992 171.1393 173.9613 52.0419 -65.8268 16.6255 136.33 -103.4328 137.6381 -102.6574 17.5798 -103.1543 16.5502 136.7874 16.6265 137.6399 -103.1523 136.3313 -102.6553 16.5525 -103.4311 17.5822 136.79 -16.2989 162.3461 107.8566 -73.4984 -133.9557 44.6893 -16.299 162.346 107.8563 -73.4987 -133.9556 44.6894 -4.4152 176.9854 176.9854 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3/rA:28NNCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9;s10s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458902 0.000000 1.469529 2.403054 0.000000 2.403033 1.469439 2.563737 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2.591443 3.752063 1.790141 0.000000 3.634362 2.754140 3.375030 2.183199 2.208023 3.924410 1.104078 3.492527 4.326898 4.011075 5.060014 4.961731 4.289633 2.450226 2.854776 2.354053 4.967947 4.136057 0.000000 3.927380 3.402233 3.155953 2.183644 2.221673 3.043903 1.107123 2.692827 5.026490 4.672116 5.962691 5.839263 4.070492 2.620399 2.394945 3.037548 4.136074 2.877874 1.790141 0.000000 3.814335 3.480014 3.382516 2.198852 3.655975 2.222334 2.874468 1.106292 5.276239 4.172853 5.954526 5.530339 4.310210 2.508347 4.019002 4.646911 2.854766 2.394949 3.799613 2.591495 0.000000 2.910532 2.739595 3.130798 2.192710 3.972995 2.206419 3.495358 1.105356 4.326146 2.945260 4.717054 4.182223 3.995377 2.587908 4.646885 4.764348 2.354064 3.037556 4.341752 3.752084 1.781784 0.000000 2.179339 2.732460 2.819528 3.898277 3.004045 4.278350 3.858571 4.699695 1.119323 3.547766 2.166819 3.160332 2.913616 4.686915 3.866913 2.334438 4.698608 4.989755 3.948083 4.900857 5.689949 5.023542 0.000000 2.101477 3.365122 2.813701 4.501639 3.778445 4.026170 4.790447 4.749139 1.108429 3.864242 2.164311 3.302413 2.487952 5.404701 4.501214 3.516027 4.007641 4.841226 5.217307 5.710695 5.816011 4.826072 1.799195 0.000000 2.732455 2.179341 3.898269 2.819534 4.699698 3.858565 4.278349 3.004035 3.547760 1.119322 3.160333 2.166815 4.686902 2.913625 5.689940 5.023572 3.948093 4.900848 4.698602 4.989764 3.866892 2.334401 4.335482 4.252636 0.000000 3.365120 2.101479 4.501639 2.813714 4.749153 4.790450 4.026177 3.778449 3.864240 1.108428 3.302417 2.164310 5.404698 2.487971 5.816020 4.826110 5.217325 5.710692 4.007642 4.841236 4.501213 3.516003 4.252641 4.852586 1.799199 0.000000 3.431775 3.828063 4.738816 5.315373 5.412389 5.823536 5.921155 5.951896 2.246597 3.518680 1.097734 2.138908 4.817544 5.831564 6.370108 4.942810 5.860761 6.797802 6.001598 6.985928 7.038138 5.763754 2.688814 2.522668 4.118140 4.207098 0.000000 3.828054 3.431770 5.315360 4.738816 5.951901 5.921144 5.823532 5.412371 3.518677 2.246588 2.138911 1.097735 5.831548 4.817547 7.038141 5.763792 6.001601 6.985912 5.860748 6.797801 6.370084 4.942759 4.118144 4.207101 2.688801 2.522654 2.482653 0.000000 1.7057520 0.8529900 0.7514984 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5317 LenP2D= 18958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.66D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -499.166071889002 -499.236489870912 -0.070417981910 -499.390707103329 -0.154217232417 -499.391280887796 -0.000573784467 -499.393675328012 -0.002394440217 -499.393711852069 -0.000036524056 -499.393723415589 -0.000011563520 -499.393825087278 -0.000101671689 -499.393825410804 -0.000000323526 -499.393825401672 0.000000009132 -499.393825450518 -0.000000048846 -499.393825452920 -0.000000002402 -499.393825453050 -0.000000000130 -499.393825453081 -0.000000000031 -499.393825453058 0.000000000023 -499.393825453 15 4.974055753666e+02 -2.711357753614e+03 9.394172994984e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.26647936e-01 -7.30080070e-05 9.68757269e-05 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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012612437 -0.017770071 -0.016927725 -0.012645627 0.017703416 0.016934294 0.014803352 0.009263570 -0.006904406 0.014846147 -0.009243039 0.006933623 0.000032564 -0.006961378 0.003905375 0.006634347 -0.006206341 -0.004346524 0.006620607 0.006265868 0.004329810 0.000044292 0.006904948 -0.003947569 -0.009155559 0.000717569 -0.003311925 -0.009177734 -0.000625951 0.003276796 0.005727411 -0.003406049 0.001185363 0.005761625 0.003364197 -0.001181130 -0.006632812 -0.004542468 -0.001389762 -0.006627762 0.004539611 0.001394982 0.004392453 -0.005323425 -0.002108169 -0.004042440 -0.004096676 0.002794999 -0.004049319 -0.003582706 -0.002755006 0.006788114 -0.004197147 0.000867717 -0.004043682 0.003575601 0.002766594 0.006782564 0.004205582 -0.000864160 0.004388817 0.005326141 0.002112019 -0.004036280 0.004093713 -0.002786508 0.001628908 -0.005626213 0.012750174 0.002458153 -0.005975282 -0.005085408 0.001621861 0.005618060 -0.012735410 0.002455384 0.005985291 0.005090581 -0.005998462 -0.006196550 0.000751679 -0.005964485 0.006189727 -0.000750304 0.017770071 0.006935197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -499.402199073790 -499.402653196612 -0.000454122822 -499.402652727374 0.000000469238 -499.402656197088 -0.000003469714 -499.402427399262 0.000228797826 -499.402427712590 -0.000000313329 -499.402427689585 0.000000023006 -499.402427772847 -0.000000083263 -499.402427773868 -0.000000001021 -499.402427774020 -0.000000000152 -499.402427774031 -0.000000000011 -499.402427774041 -0.000000000010 -499.402427774 12 4.967653348055e+02 -2.695131521795e+03 9.317317804433e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -13.998065 -13.998056 -9.920529 -9.920511 -9.913466 -9.913455 -9.891293 -9.890775 -9.885513 -9.885509 -9.884480 -9.884467 -0.885244 -0.755932 -0.748116 -0.691119 -0.662392 -0.654127 -0.576342 -0.568061 -0.545750 -0.541217 -0.465046 -0.455414 -0.441676 -0.425552 -0.404371 -0.401781 -0.386864 -0.376962 -0.359066 -0.356760 -0.338662 -0.338257 -0.328800 -0.316620 -0.307378 -0.303975 -0.300707 -0.266452 -0.261054 -0.255377 -0.214317 -0.200128 -0.123982 -0.006464 0.075041 0.081283 0.101132 0.104907 0.107825 0.108500 0.115731 0.126801 0.127262 0.130489 0.144832 0.154085 0.159665 0.163819 0.172669 0.173179 0.178689 0.186685 0.188693 0.203860 0.215535 0.217983 0.225457 0.229209 0.233460 0.256856 0.271751 0.286460 0.288562 0.294378 0.302953 0.309877 0.314523 0.317402 0.328595 0.340143 0.350522 0.359772 0.362465 0.384248 0.387852 0.390982 0.415274 0.420995 0.424506 0.454901 0.457422 0.463234 0.468573 0.479402 0.487712 0.498548 0.505305 0.529100 0.542799 0.566512 0.609519 0.629731 0.651119 0.689869 0.720987 0.752250 0.810662 0.825589 0.854694 0.862225 0.887707 0.912722 0.946375 0.951342 0.961389 0.983480 0.986302 1.046258 1.046911 1.074844 1.076928 1.098947 1.099101 1.135334 1.167420 1.175149 1.195975 1.197703 1.207290 1.224859 1.253065 1.254803 1.334581 1.412092 1.414393 1.542978 1.552338 1.708960 22.418747 22.500007 22.593079 22.600997 22.619650 22.645426 22.648976 22.683181 22.706099 22.729330 31.549746 31.558278 22.049133 22.048415 15.957786 15.959774 15.956593 15.957841 15.955443 15.957877 15.957624 15.958004 15.956670 15.958106 1.710048 1.744718 1.372383 1.611431 1.404247 1.503465 1.515634 1.605927 1.394388 1.374227 1.424487 1.062931 1.056208 1.408918 1.027544 1.026158 1.229518 1.084805 1.236921 1.226680 1.172690 1.377444 1.162421 1.247653 1.220549 1.228528 1.403082 1.451006 1.333725 1.339888 1.607202 1.259748 1.884825 1.348828 2.233305 1.196455 1.235633 1.299015 1.193073 1.202254 1.300233 1.113910 1.161194 1.302295 1.327502 1.092659 1.386627 1.556482 1.268029 1.104162 1.338163 1.424756 1.430835 1.446391 1.637090 1.558166 1.293135 1.216390 1.549992 1.368252 1.541844 1.244429 1.499397 1.131814 1.381908 1.481431 1.251558 1.599948 1.603843 1.780784 1.853479 1.591478 1.643444 1.947676 2.462984 1.995463 1.680224 1.977620 1.926024 2.414407 2.306492 2.684823 1.797336 1.917107 2.426235 1.589474 1.782859 1.778531 2.504269 2.202025 2.037475 1.385320 2.463336 2.251281 1.822009 2.273030 2.359777 2.420182 2.635607 2.865275 2.830833 2.937129 2.710442 2.896142 2.863605 3.041735 3.051935 3.087014 3.019586 2.768395 2.722618 2.784095 2.724009 2.619628 2.764534 2.742055 2.710672 2.673877 2.673597 2.771742 2.827991 2.770058 2.844279 2.864314 3.004130 4.239439 3.472992 3.761353 57.405767 57.415359 57.410004 57.386912 57.405948 57.417859 57.386571 57.387114 57.378907 57.384090 80.081233 80.060150 4.967653348055D+02 PT775.300S 2017-07-19T00:07:08.000+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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.082833 -0.082781 -0.142985 -0.143001 -0.480207 -0.443732 -0.443718 -0.480202 -0.367770 -0.367766 -0.223708 -0.223767 0.238603 0.238604 0.206013 0.237907 0.229840 0.198373 0.229843 0.198376 0.206013 0.237898 0.204866 0.208947 0.204843 0.208946 0.216693 0.216706 0.00000 -9.91346 -9.89129 -9.89077 -9.88551 -9.88551 -9.88448 -9.88447 -0.88524 -0.75593 -0.74812 -0.69112 -0.66239 -0.65413 -0.57634 -0.56806 -0.54575 -0.54122 -0.46505 -0.45541 -0.44168 -0.42555 -0.40437 -0.40178 -0.38686 -0.37696 -0.35907 -0.35676 -0.33866 -0.33826 -0.32880 -0.31662 -0.30738 -0.30397 -0.30071 -0.26645 -0.26105 -0.25538 -0.21432 -0.20013 -0.12398 -0.00646 0.07504 0.08128 0.10113 0.10491 0.10783 0.10850 0.11573 0.12680 0.12726 0.13049 0.14483 0.15408 0.15967 0.16382 0.17267 0.17318 0.17869 0.18669 0.18869 0.20386 0.21553 0.21798 0.22546 0.22921 0.23346 0.25686 0.27175 0.28646 0.28856 0.29438 0.30295 0.30988 0.31452 0.31740 0.32860 0.34014 0.35052 0.35977 0.36247 0.38425 0.38785 0.39098 0.41527 0.42099 0.42451 0.45490 0.45742 0.46323 0.46857 0.47940 0.48771 0.49855 0.50531 0.52910 0.54280 0.56651 0.60952 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-0.66252 0.24315 -1.03198 0.14526 -2.27043 0.00596 -1.66157 -0.32155 -1.06954 -0.28310 0.99565 -0.87819 0.29670 -0.82207 -0.75364 -0.61930 -0.38347 0.63603 -0.24524 0.18701 -0.49181 0.05790 -0.52739 0.36322 -0.10872 -0.17051 -0.86036 0.04752 -1.60286 1.65834 -0.15821 0.58467 -1.33354 0.65068 0.88169 -1.95415 -0.46244 0.86447 -0.00991 0.27345 -2.25584 0.35763 1.48604 0.45960 -0.09261 0.05174 0.02474 0.01182 -0.04433 -0.04958 0.00328 -0.00412 0.00534 -0.06024 0.01999 -0.04334 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 28 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|28 H 1S|2S 1.15966 0.83050 0.85330 0.80595 0.92349 0.86753 1.13356 0.08177 0.09501 0.34383 1.15966 0.83050 0.85330 0.80595 0.92349 0.86753 1.13356 0.08178 0.09501 0.34382 1.17440 0.81405 0.73388 0.57807 0.78896 0.90613 0.88229 0.02679 0.14375 0.08975 1.17440 0.81405 0.73388 0.57807 0.78896 0.90613 0.88229 0.02679 0.14375 0.08974 1.17430 0.81422 0.72301 0.61946 0.91064 0.86747 0.87534 0.20888 0.13903 0.12496 1.17431 0.81417 0.72468 0.62677 0.90064 0.84728 0.90383 0.16614 0.08917 0.17238 1.17431 0.81417 0.72468 0.62677 0.90064 0.84728 0.90383 0.16614 0.08917 0.17238 1.17430 0.81422 0.72301 0.61946 0.91064 0.86747 0.87534 0.20887 0.13902 0.12496 1.17433 0.81413 0.73830 0.62620 0.83336 0.88039 0.92843 0.03811 0.13878 0.18625 1.17433 0.81413 0.73830 0.62620 0.83336 0.88039 0.92843 0.03811 0.13878 0.18625 1.17444 0.81418 0.75424 0.49028 0.89798 0.91951 0.76635 0.08842 0.04775 0.25760 1.17444 0.81418 0.75424 0.49028 0.89798 0.91951 0.76635 0.08842 0.04775 0.25760 0.51887 0.25914 0.51887 0.25914 0.51392 0.28760 0.51524 0.25499 0.51472 0.26779 0.51526 0.28780 0.51472 0.26779 0.51526 0.28780 0.51392 0.28760 0.51524 0.25499 0.50750 0.29464 0.51263 0.28144 0.50750 0.29464 0.51263 0.28144 0.51507 0.27506 0.51507 0.27506 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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.094601 -0.094602 -0.138046 -0.138046 -0.457310 -0.419363 -0.419365 -0.457308 -0.358278 -0.358277 -0.210757 -0.210754 0.221989 0.221989 0.198482 0.229774 0.217494 0.196945 0.217494 0.196946 0.198482 0.229773 0.197858 0.205935 0.197858 0.205935 0.209876 0.209875 0.00000 3.22584064e-01 4.72541763e-06 2.81808970e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8199 0.0000 0.0000 0.8199 -69.3880 -66.9297 -76.8139 0.0000 0.0002 0.2187 1.6558 4.1142 -5.7701 0.0000 0.0002 0.2187 -17.7070 -0.0013 -0.0025 -10.4881 -0.0004 -0.0012 2.2378 -0.0004 -0.0009 1.2616 -1363.8211 -609.5724 -400.8042 -0.0033 -0.0067 -0.0034 18.1103 -0.0104 4.6772 -321.5206 -332.8353 -167.7726 2.2928 -0.0030 -0.0015 0 -499.4024278 3.563E-9 2.398E-4 1.2310805,3.0588169,-4.2898974,-0.0000185,0.0001178,0.1626077 C01 [X(C10H16N2)] 0.3225841 0.0000047 0.0000028 @ 0.000025480 0.000545295 0.000267743 0.000026343 -0.000543973 -0.000267893 -0.000125653 -0.000948810 0.000252653 -0.000127697 0.000948669 -0.000254800 -0.000011454 0.000197839 -0.000608029 -0.000195355 0.000083517 0.000033433 -0.000194748 -0.000087073 -0.000032211 -0.000012904 -0.000194458 0.000609696 0.000041276 -0.000228641 0.000110652 0.000042146 0.000225448 -0.000109841 -0.000155127 -0.000387209 0.000054887 -0.000156978 0.000389600 -0.000054842 0.000214786 0.000143840 0.000148334 0.000214494 -0.000143807 -0.000148229 -0.000107879 0.000078205 0.000046874 0.000015477 -0.000029434 -0.000028546 0.000208163 0.000027723 0.000021755 0.000092655 -0.000041642 -0.000192014 0.000208268 -0.000027409 -0.000022034 0.000092406 0.000041685 0.000191529 -0.000107670 -0.000078533 -0.000046578 0.000015974 0.000029014 0.000027800 0.000008158 0.000159083 -0.000316308 -0.000093965 0.000077030 0.000051693 0.000008543 -0.000158364 0.000316058 -0.000093822 -0.000076533 -0.000051806 0.000084623 0.000110391 -0.000041233 0.000084463 -0.000111452 0.000041256 148.12040000000002 AuxInfo=1/0/N:11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3/rA:28NNCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9;s10s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000144542 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3/rA:28NNCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9;s10s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21033.inp" -scrdir="/scratch/" chk=000144542-Freq.chk nprocshared=8 mem=21GB #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 000144542 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001029 0.000257 0.016669 0.006594 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.054700e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 767.2319897723 152 352 152 45 45 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 28 28 28 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3/rA:28NNCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9;s10s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.520250 0.000000 1.499437 2.442184 0.000000 2.442185 1.499441 2.550627 0.000000 2.533245 2.735529 1.558173 2.514038 0.000000 2.434632 3.039020 1.549331 2.524239 2.539406 0.000000 3.039016 2.434629 2.524241 1.549326 1.563704 2.855710 0.000000 2.735521 2.533244 2.514035 1.558175 3.070954 1.563698 2.539411 0.000000 1.480912 2.396951 2.536225 3.669403 3.261250 3.797548 4.019331 4.206166 0.000000 2.396950 1.480915 3.669400 2.536233 4.206176 4.019331 3.797550 3.261245 2.956974 0.000000 2.439353 2.745492 3.832918 4.227953 4.521950 4.845719 4.914139 4.875827 1.518747 2.513626 0.000000 2.745483 2.439353 4.227941 3.832923 4.875832 4.914132 4.845718 4.521938 2.513618 1.518748 1.357461 0.000000 2.108531 3.373349 1.105839 3.654278 2.213241 2.201649 3.503988 3.482557 2.649910 4.485865 4.089880 4.760142 0.000000 3.373350 2.108536 3.654278 1.105839 3.482564 3.503984 2.201646 2.213241 4.485871 2.649920 4.760159 4.089891 4.756046 0.000000 3.480011 3.814338 2.198845 3.382506 1.106292 2.874441 2.222336 3.655955 4.172863 5.276242 5.530353 5.954528 2.508347 4.310203 0.000000 2.739622 2.910563 2.192720 3.130815 1.105355 3.495364 2.206421 3.973006 2.945297 4.326183 4.182267 4.717090 2.587917 3.995397 1.781785 0.000000 2.754155 3.634378 2.183204 3.375039 3.492520 1.104077 3.924413 2.208022 4.011082 4.326911 4.961742 5.060020 2.450222 4.289639 3.799580 4.341762 0.000000 3.402229 3.927372 2.183643 3.155937 2.692803 1.107123 3.043885 2.221666 4.672109 5.026482 5.839259 5.962678 2.620403 4.070472 2.591443 3.752063 1.790141 0.000000 3.634362 2.754140 3.375029 2.183199 2.208022 3.924410 1.104078 3.492527 4.326897 4.011076 5.060014 4.961731 4.289632 2.450226 2.854775 2.354053 4.967947 4.136056 0.000000 3.927380 3.402233 3.155953 2.183645 2.221673 3.043903 1.107123 2.692827 5.026489 4.672116 5.962690 5.839263 4.070491 2.620400 2.394944 3.037547 4.136074 2.877873 1.790141 0.000000 3.814335 3.480014 3.382516 2.198852 3.655975 2.222334 2.874468 1.106292 5.276239 4.172853 5.954526 5.530339 4.310209 2.508347 4.019002 4.646910 2.854765 2.394948 3.799613 2.591495 0.000000 2.910532 2.739595 3.130799 2.192710 3.972995 2.206419 3.495358 1.105356 4.326146 2.945260 4.717054 4.182223 3.995377 2.587908 4.646885 4.764347 2.354064 3.037556 4.341752 3.752084 1.781784 0.000000 2.179339 2.732461 2.819528 3.898277 3.004045 4.278350 3.858570 4.699696 1.119323 3.547767 2.166819 3.160332 2.913616 4.686915 3.866913 2.334438 4.698608 4.989755 3.948083 4.900857 5.689950 5.023543 0.000000 2.101477 3.365122 2.813701 4.501639 3.778445 4.026170 4.790447 4.749139 1.108429 3.864242 2.164312 3.302413 2.487952 5.404701 4.501214 3.516027 4.007641 4.841226 5.217307 5.710695 5.816012 4.826073 1.799195 0.000000 2.732455 2.179341 3.898269 2.819534 4.699698 3.858564 4.278349 3.004035 3.547759 1.119321 3.160332 2.166815 4.686901 2.913625 5.689940 5.023572 3.948093 4.900848 4.698602 4.989764 3.866892 2.334401 4.335482 4.252636 0.000000 3.365119 2.101479 4.501638 2.813713 4.749153 4.790450 4.026177 3.778448 3.864239 1.108427 3.302417 2.164311 5.404697 2.487971 5.816020 4.826109 5.217324 5.710691 4.007642 4.841236 4.501213 3.516002 4.252641 4.852586 1.799199 0.000000 3.431775 3.828063 4.738816 5.315373 5.412389 5.823535 5.921155 5.951896 2.246597 3.518680 1.097734 2.138907 4.817543 5.831563 6.370108 4.942809 5.860760 6.797802 6.001597 6.985927 7.038138 5.763753 2.688814 2.522668 4.118139 4.207098 0.000000 3.828053 3.431770 5.315360 4.738815 5.951900 5.921143 5.823531 5.412371 3.518677 2.246588 2.138910 1.097734 5.831547 4.817547 7.038140 5.763791 6.001600 6.985912 5.860748 6.797801 6.370084 4.942758 4.118144 4.207100 2.688801 2.522654 2.482653 0.000000 C10H16N2 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3/rA:28NNCCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9;s10s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7057520 0.8529900 0.7514984 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= 5460 NPrTT= 27328 LenC2= 5317 LenP2D= 18958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.66D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -499.190990473114 -499.256004403580 -0.065013930466 -499.400105525301 -0.144101121721 -499.400649335270 -0.000543809969 -499.402512832442 -0.001863497172 -499.402543548322 -0.000030715880 -499.402553553773 -0.000010005451 -499.402439372084 0.000114181689 -499.402439591014 -0.000000218931 -499.402439613043 -0.000000022028 -499.402439646623 -0.000000033580 -499.402439647296 -0.000000000673 -499.402439647372 -0.000000000076 -499.402439647381 -0.000000000009 -499.402439647379 0.000000000002 -499.402439647 15 4.967652999186e+02 -2.695131486622e+03 9.317317572839e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492020. IVT= 90302 IEndB= 90302 NGot= 2818572288 MDV= 2750870981 LenX= 2750870981 LenY= 2750847436 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409906. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.53D-15 1.15D-09 XBig12= 1.62D+02 7.48D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 3.89D+01 2.53D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 1.07D-01 4.47D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 1.58D-05 4.52D-04. 44 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 2.38D-09 6.92D-06. 3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 1.96D-13 4.46D-08. 1 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 1.64D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 384 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.796 0.000 118.880 0.000 0.331 90.323 185.090 0.000 222.800 0.000 -0.949 150.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT973.700S 2017-07-19T01:16:53.000+02:00 -13.99806 -13.99806 -9.92053 -9.92051 -9.91347 -9.91346 -9.89130 -9.89078 -9.88551 -9.88551 -9.88448 -9.88446 -0.88524 -0.75593 -0.74812 -0.69112 -0.66239 -0.65413 -0.57634 -0.56806 -0.54575 -0.54122 -0.46505 -0.45542 -0.44167 -0.42555 -0.40437 -0.40178 -0.38686 -0.37696 -0.35907 -0.35676 -0.33866 -0.33826 -0.32880 -0.31662 -0.30738 -0.30398 -0.30071 -0.26645 -0.26105 -0.25538 -0.21432 -0.20013 -0.12398 -0.00647 0.07504 0.08129 0.10113 0.10491 0.10783 0.10850 0.11573 0.12680 0.12727 0.13049 0.14483 0.15409 0.15967 0.16382 0.17267 0.17319 0.17869 0.18669 0.18869 0.20386 0.21554 0.21798 0.22546 0.22921 0.23346 0.25685 0.27175 0.28646 0.28856 0.29435 0.30296 0.30987 0.31453 0.31740 0.32859 0.34015 0.35052 0.35979 0.36246 0.38425 0.38786 0.39099 0.41528 0.42100 0.42452 0.45490 0.45742 0.46323 0.46858 0.47939 0.48771 0.49855 0.50528 0.52910 0.54280 0.56651 0.60951 0.62974 0.65112 0.68986 0.72099 0.75225 0.81067 0.82555 0.85466 0.86223 0.88772 0.91272 0.94637 0.95134 0.96138 0.98348 0.98630 1.04626 1.04691 1.07484 1.07693 1.09894 1.09910 1.13534 1.16742 1.17515 1.19597 1.19770 1.20729 1.22486 1.25307 1.25480 1.33457 1.41209 1.41439 1.54299 1.55233 1.70896 22.41874 22.50001 22.59308 22.60100 22.61965 22.64543 22.64898 22.68318 22.70610 22.72933 31.54975 31.55828 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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.094586 -0.094586 -0.138092 -0.138091 -0.457405 -0.419186 -0.419188 -0.457402 -0.358304 -0.358303 -0.210756 -0.210754 0.221989 0.221989 0.198490 0.229792 0.217476 0.196895 0.217476 0.196896 0.198490 0.229790 0.197862 0.205941 0.197862 0.205942 0.209883 0.209882 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.094586 -0.094586 0.083897 0.083898 -0.029123 -0.004815 -0.004816 -0.029122 0.045499 0.045500 -0.000873 -0.000873 0.00000 -3.22638112e-01 2.07786754e-06 2.95392557e-06 1.24795796e+02 -1.10470039e-05 1.18880363e+02 -7.92652826e-06 3.30755359e-01 9.03232792e+01 -12.6049 -11.5950 0.0007 0.0007 0.0008 1.8056 110.8549 134.5589 221.4358 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 110.8495 134.5499 221.4131 232.5478 260.4373 324.2770 326.5101 387.3110 420.5213 452.4326 477.9564 490.2143 562.9668 640.5536 642.5053 671.9982 701.8300 761.7830 801.6428 841.4765 845.3730 876.8380 914.8822 915.5509 918.2336 947.8209 960.8808 991.1995 995.5940 1012.6807 1036.6568 1041.9347 1050.6443 1058.5974 1098.9716 1108.5135 1131.6307 1151.4195 1170.4684 1202.1005 1202.5535 1214.9123 1218.6837 1231.3500 1249.4197 1266.1966 1298.0952 1302.5207 1320.0001 1323.9604 1327.7447 1330.0945 1334.8984 1358.6794 1372.8474 1440.5497 1443.3745 1451.4888 1454.8320 1461.9921 1475.4027 1673.4469 2854.7047 2858.9077 2987.0374 2987.2121 2998.8751 3000.6460 3001.9459 3002.2812 3023.9939 3029.6270 3045.8329 3046.2763 3066.8098 3073.1120 3107.6548 3139.1189 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