Gaussian 09 GINC-KIMIK2099 CBGUSER 000160395 EM64L-G09RevD.01 5-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 150.1164 0 1 AuxInfo=1/0/N:8,7,11,12,9,10,6,4,5,3,2,1/E:(8,9)/rA:33NNNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s1;s6;s7;s2s8;s2;s10;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s10;s11;s11;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20483.inp" -scrdir="/scratch/" chk=000160395.chk nprocshared=8 mem=21GB #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 000160395 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 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 4 5 6 9 10 25 12 32 33 5 13 14 15 16 7 17 18 8 19 20 9 21 22 23 24 11 26 27 12 28 29 30 31 1.4557 1.456 1.4579 1.458 1.456 1.0195 1.4588 1.0192 1.0193 1.5007 1.0824 1.0819 1.0826 1.0819 1.5301 1.0987 1.0991 1.5322 1.0978 1.0977 1.5286 1.0972 1.0973 1.097 1.0967 1.5302 1.0971 1.097 1.5298 1.0983 1.0983 1.0955 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 9 9 10 12 12 32 1 1 5 5 13 1 1 4 4 15 1 1 1 7 7 17 6 6 6 8 8 19 7 7 7 9 9 21 2 2 2 8 8 23 2 2 2 11 11 26 10 10 10 12 12 28 3 3 3 11 11 30 1 1 2 2 2 3 3 3 4 4 4 4 4 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 11 11 11 12 12 12 12 12 12 6 6 10 25 25 32 33 33 13 14 13 14 14 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 110.644 110.5945 110.898 109.8546 109.8097 109.3339 109.6843 106.2813 118.8 115.6668 118.4115 117.8925 115.4371 115.5001 120.0098 117.7268 118.6194 114.8077 112.3559 108.3874 114.024 107.3751 108.5672 105.7214 113.5491 109.1204 109.1505 108.8918 109.1652 106.7403 111.0504 109.3368 109.3506 110.0029 109.843 107.1724 110.3419 110.2279 109.9416 109.3343 109.0717 107.8754 111.9857 109.9846 109.8174 108.834 108.5701 107.5322 112.9703 109.1658 109.1258 109.2675 109.4001 106.7182 110.1853 109.4759 109.1048 110.1804 110.0411 107.8093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 6 4 4 4 5 5 5 10 10 10 25 25 25 9 9 9 25 25 25 32 32 32 33 33 33 13 13 14 14 1 1 1 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 2 2 2 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 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 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 14 15 16 7 17 18 7 17 18 8 23 24 8 23 24 11 26 27 11 26 27 11 30 31 11 30 31 15 16 15 16 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 12 28 29 12 28 29 12 28 29 3 30 31 3 30 31 3 30 31 -4.598 -148.4982 148.5434 4.2204 -179.6728 61.839 -55.5987 -112.8435 128.6683 11.2305 179.5694 -59.5721 59.2232 -58.859 61.9995 -179.2053 -179.6572 59.193 -58.9565 58.7449 -62.4049 179.4455 -176.949 -55.6254 62.1376 -60.7771 60.5466 178.3096 -147.1503 -1.3813 -0.1306 145.6385 179.891 58.2285 -58.0734 -61.0263 177.3112 61.0093 52.8402 -68.8223 174.8758 178.8701 -59.5627 57.4939 -59.3401 62.227 179.2837 56.8426 178.4098 -64.5336 -179.6355 58.9737 -58.7684 59.1878 -62.203 -179.945 -58.5484 -179.9392 62.3188 -179.2293 -57.4432 58.8438 -57.4175 64.3686 -179.3443 59.3491 -178.8648 -62.5778 -179.3107 59.7865 -58.9595 58.9605 -61.9423 179.3117 -57.5381 -178.4409 62.8131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32193 LenC2= 5522 LenP2D= 17971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.27D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00340 0.00364 0.00369 0.00380 0.00457 0.00466 0.00927 0.00949 0.02431 0.02522 0.02990 0.03524 0.03531 0.03536 0.03731 0.04289 0.04291 0.04346 0.04436 0.04454 0.04571 0.04811 0.04837 0.04856 0.05108 0.05557 0.05569 0.05611 0.05667 0.08267 0.08345 0.08364 0.09106 0.09184 0.09222 0.09403 0.11799 0.12196 0.12208 0.12215 0.12236 0.12395 0.12530 0.12695 0.12744 0.12793 0.15881 0.15995 0.16446 0.17171 0.18115 0.21366 0.21835 0.21903 0.21931 0.22007 0.22351 0.22722 0.24113 0.29295 0.29401 0.29491 0.29545 0.29678 0.29936 0.32866 0.33615 0.33824 0.33858 0.33890 0.33906 0.33938 0.33978 0.34002 0.34013 0.34018 0.34035 0.34144 0.34184 0.34286 0.34825 0.35685 0.35723 0.35778 0.35870 0.37159 0.37391 0.38552 0.41729 0.44443 0.44469 0.44845 RFO step: Lambda=-7.87079251D-08. 1 2 3 0.00109927 0.00000193 0.00000000 0.00000177 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.84887 2.85211 2.81684 2.79395 2.79465 1.94809 2.79200 1.93609 1.93779 2.87679 2.07808 2.06821 2.06836 2.07850 2.90889 2.09216 2.11785 2.91851 2.09598 2.09264 2.91244 2.10103 2.09235 2.11961 2.09510 2.91136 2.12050 2.09590 2.91398 2.10265 2.08734 2.11550 2.09267 2.02230 2.01568 2.00539 1.94017 1.94008 1.99917 1.98405 1.95193 2.06300 2.01700 2.04158 2.09921 2.00669 2.01626 2.06045 2.10038 2.04242 2.00789 1.92567 1.87250 1.96186 1.91495 1.91239 1.87510 1.96380 1.90637 1.89145 1.91904 1.91908 1.86106 1.96648 1.91102 1.92621 1.90544 1.89212 1.85936 1.93972 1.97009 1.88192 1.90636 1.90638 1.85659 1.93850 1.96634 1.88206 1.90848 1.90886 1.85704 1.96895 1.90560 1.91380 1.90216 1.90522 1.86522 1.92962 1.98739 1.88337 1.89867 1.90038 1.86161 -0.00758 -2.48529 2.47327 -0.00186 -2.72563 1.47219 -0.58533 -1.53708 2.66074 0.60321 3.09248 -1.04192 1.00362 -0.96834 1.18044 -3.05721 3.12126 0.97336 -1.07065 0.89885 -1.24905 2.99012 2.97255 -1.16695 0.89599 -1.03651 1.10718 -3.11307 -2.58103 0.00412 -0.00235 2.58281 -3.12544 1.02148 -0.99960 -1.06598 3.08094 1.05986 0.98873 -1.14755 3.11456 3.10622 -1.05293 0.98843 -1.04785 1.07618 3.11754 0.99615 3.12018 -1.12164 3.12412 0.93917 -1.08483 0.99693 -1.18802 3.07117 -1.02200 3.07624 1.05225 3.12224 -1.04327 0.99484 -0.98011 1.13756 -3.10751 1.04700 -3.11851 -1.08040 3.12196 0.92743 -1.09501 1.00234 -1.19219 3.06855 -1.02899 3.05966 1.03723 0.00010 0.00001 0.00004 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00004 -0.00005 0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00025 0.00014 -0.00005 0.00004 0.00001 0.00005 0.00000 0.00000 -0.00010 0.00001 0.00000 -0.00002 0.00004 -0.00007 -0.00008 0.00000 -0.00009 -0.00006 -0.00003 -0.00008 0.00000 -0.00001 -0.00003 0.00005 -0.00008 -0.00006 0.00004 0.00003 -0.00004 -0.00003 -0.00004 0.00000 0.00012 0.00022 -0.00006 0.00009 0.00003 -0.00019 -0.00001 0.00021 -0.00005 -0.00002 -0.00024 0.00027 0.00000 -0.00004 -0.00006 0.00006 -0.00020 0.00011 -0.00021 -0.00012 -0.00001 0.00031 -0.00007 0.00012 0.00001 -0.00022 -0.00001 0.00005 0.00008 0.00008 0.00014 -0.00009 0.00006 -0.00004 -0.00006 -0.00003 -0.00014 0.00003 -0.00007 0.00016 0.00014 -0.00012 -0.00012 -0.00004 -0.00008 0.00012 0.00017 -0.00003 0.00000 -0.00002 -0.00003 0.00001 -0.00002 0.00006 0.00004 -0.00009 -0.00013 0.00014 0.00006 -0.00002 0.00041 0.00050 -0.00011 -0.00017 -0.00058 -0.00077 -0.00083 -0.00066 -0.00084 -0.00091 -0.00056 -0.00044 -0.00061 -0.00049 -0.00036 -0.00053 -0.00036 -0.00040 -0.00028 -0.00046 -0.00050 -0.00038 -0.00253 -0.00238 -0.00254 -0.00241 -0.00226 -0.00242 0.00004 0.00001 0.00009 0.00006 -0.00016 -0.00008 -0.00006 -0.00024 -0.00016 -0.00014 0.00004 0.00012 0.00014 0.00060 0.00059 0.00054 0.00037 0.00035 0.00030 0.00055 0.00054 0.00049 -0.00010 -0.00016 -0.00018 -0.00006 -0.00012 -0.00014 0.00002 -0.00003 -0.00006 -0.00081 -0.00081 -0.00076 -0.00086 -0.00086 -0.00081 -0.00074 -0.00074 -0.00069 -0.00080 -0.00081 -0.00090 -0.00078 -0.00079 -0.00088 -0.00085 -0.00086 -0.00095 0.00007 -0.00012 0.00002 0.00005 0.00006 -0.00002 0.00004 -0.00003 -0.00004 0.00004 0.00000 -0.00004 -0.00001 -0.00003 0.00012 0.00002 -0.00005 -0.00001 0.00005 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00010 -0.00013 0.00003 -0.00005 -0.00005 0.00015 0.00013 0.00001 -0.00019 0.00024 -0.00021 0.00005 0.00010 -0.00001 -0.00009 0.00014 -0.00012 0.00003 0.00001 -0.00007 0.00002 -0.00004 0.00010 -0.00002 0.00010 0.00005 -0.00005 0.00000 -0.00003 -0.00008 0.00005 0.00007 -0.00002 -0.00003 -0.00002 -0.00005 0.00009 0.00001 -0.00001 -0.00007 -0.00003 0.00000 0.00009 -0.00002 0.00002 -0.00004 -0.00006 0.00001 0.00004 0.00002 0.00006 -0.00005 -0.00001 -0.00006 0.00005 0.00000 -0.00002 -0.00005 0.00001 0.00001 0.00009 -0.00017 -0.00013 -0.00004 -0.00061 -0.00051 -0.00046 -0.00065 -0.00056 -0.00050 0.00011 0.00009 0.00010 0.00002 0.00000 0.00001 -0.00008 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-0.00017 -0.00006 0.00005 0.00006 0.00000 0.00019 -0.00002 0.00004 -0.00007 -0.00007 -0.00008 -0.00005 0.00004 -0.00007 0.00008 0.00012 -0.00012 -0.00003 -0.00006 -0.00007 0.00008 0.00011 -0.00003 0.00004 0.00000 0.00002 -0.00004 -0.00003 0.00000 0.00009 -0.00009 -0.00015 0.00009 0.00007 -0.00001 0.00050 0.00033 -0.00024 -0.00021 -0.00119 -0.00128 -0.00129 -0.00131 -0.00140 -0.00141 -0.00045 -0.00035 -0.00051 -0.00046 -0.00036 -0.00053 -0.00044 -0.00048 -0.00037 -0.00046 -0.00050 -0.00039 -0.00368 -0.00356 -0.00373 -0.00327 -0.00315 -0.00332 -0.00018 -0.00012 -0.00021 -0.00014 0.00027 0.00025 0.00037 0.00008 0.00006 0.00018 0.00037 0.00035 0.00047 0.00104 0.00107 0.00098 0.00094 0.00096 0.00088 0.00101 0.00103 0.00094 -0.00008 -0.00016 -0.00013 -0.00013 -0.00021 -0.00018 0.00004 -0.00004 -0.00001 -0.00060 -0.00062 -0.00060 -0.00064 -0.00066 -0.00064 -0.00057 -0.00059 -0.00057 -0.00099 -0.00100 -0.00108 -0.00099 -0.00100 -0.00108 -0.00096 -0.00097 -0.00105 2.84928 2.85224 2.81699 2.79395 2.79475 1.94808 2.79209 1.93605 1.93775 2.87672 2.07809 2.06817 2.06833 2.07852 2.90894 2.09209 2.11779 2.91841 2.09597 2.09261 2.91237 2.10105 2.09233 2.11958 2.09511 2.91131 2.12044 2.09592 2.91398 2.10260 2.08731 2.11543 2.09265 2.02232 2.01577 2.00537 1.94022 1.94006 1.99913 1.98418 1.95215 2.06276 2.01722 2.04113 2.09954 2.00680 2.01620 2.06031 2.10058 2.04210 2.00803 1.92547 1.87231 1.96187 1.91521 1.91241 1.87520 1.96392 1.90620 1.89139 1.91909 1.91914 1.86106 1.96667 1.91100 1.92624 1.90537 1.89204 1.85928 1.93966 1.97013 1.88185 1.90644 1.90649 1.85647 1.93847 1.96629 1.88199 1.90856 1.90897 1.85701 1.96899 1.90559 1.91382 1.90213 1.90518 1.86522 1.92971 1.98730 1.88322 1.89876 1.90045 1.86160 -0.00708 -2.48496 2.47303 -0.00206 -2.72681 1.47091 -0.58662 -1.53839 2.65933 0.60180 3.09204 -1.04227 1.00311 -0.96880 1.18008 -3.05773 3.12081 0.97288 -1.07103 0.89839 -1.24955 2.98973 2.96887 -1.17051 0.89226 -1.03978 1.10403 -3.11639 -2.58122 0.00401 -0.00256 2.58267 -3.12517 1.02172 -0.99923 -1.06590 3.08099 1.06004 0.98910 -1.14720 3.11504 3.10727 -1.05186 0.98941 -1.04691 1.07714 3.11842 0.99716 3.12121 -1.12070 3.12404 0.93901 -1.08496 0.99680 -1.18823 3.07099 -1.02196 3.07620 1.05224 3.12164 -1.04389 0.99423 -0.98075 1.13691 -3.10816 1.04644 -3.11909 -1.08097 3.12097 0.92643 -1.09609 1.00134 -1.19319 3.06747 -1.02995 3.05870 1.03618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000014 0.006743 0.001099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.054946e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 4 5 6 9 10 25 12 32 33 5 13 14 15 16 7 17 18 8 19 20 9 21 22 23 24 11 26 27 12 28 29 30 31 1.5076 1.5093 1.4906 1.4785 1.4789 1.0309 1.4775 1.0245 1.0254 1.5223 1.0997 1.0945 1.0945 1.0999 1.5393 1.1071 1.1207 1.5444 1.1091 1.1074 1.5412 1.1118 1.1072 1.1217 1.1087 1.5406 1.1221 1.1091 1.542 1.1127 1.1046 1.1195 1.1074 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 5 9 9 10 12 12 32 1 1 5 5 13 1 1 4 4 15 1 1 1 7 7 17 6 6 6 8 8 19 7 7 7 9 9 21 2 2 2 8 8 23 2 2 2 11 11 26 10 10 10 12 12 28 3 3 3 11 11 30 1 1 2 2 2 3 3 3 4 4 4 4 4 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 11 11 11 12 12 12 12 12 12 6 6 10 25 25 32 33 33 13 14 13 14 14 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 115.869 115.49 114.9005 111.1638 111.1582 114.5441 113.6778 111.8376 118.2014 115.5653 116.9739 120.2761 114.9749 115.5231 118.0553 120.343 117.022 115.0435 110.3329 107.2863 112.4063 109.7184 109.5719 107.4355 112.5176 109.2269 108.3719 109.9527 109.9553 106.6307 112.6708 109.4932 110.3634 109.1739 108.4104 106.5334 111.1376 112.8779 107.8262 109.2261 109.2273 106.3748 111.0681 112.6632 107.8338 109.348 109.3697 106.4003 112.8127 109.1827 109.6524 108.9858 109.1608 106.869 110.5593 113.8691 107.9091 108.7857 108.8837 106.6623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 6 4 4 4 5 5 5 10 10 10 25 25 25 9 9 9 25 25 25 32 32 32 33 33 33 13 13 14 14 1 1 1 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 2 2 2 26 26 26 27 27 27 10 10 10 28 28 28 29 29 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 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 4 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 14 15 16 7 17 18 7 17 18 8 23 24 8 23 24 11 26 27 11 26 27 11 30 31 11 30 31 15 16 15 16 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 12 28 29 12 28 29 12 28 29 3 30 31 3 30 31 3 30 -0.4342 -142.3969 141.7078 -0.1064 -156.1669 84.3504 -33.5372 -88.0684 152.449 34.5613 177.1863 -59.6978 57.5031 -55.4819 67.634 -175.1651 178.8349 55.7693 -61.3438 51.5003 -71.5653 171.3215 170.3145 -66.8611 51.3364 -59.3876 63.4368 -178.3657 -147.8824 0.2362 -0.1346 147.984 -179.0745 58.5262 -57.2729 -61.0761 176.5246 60.7255 56.6498 -65.7495 178.4514 177.9735 -60.3284 56.6329 -60.0375 61.6606 178.6219 57.0751 178.7732 -64.2654 178.9988 53.8104 -62.1559 57.12 -68.0684 175.9653 -58.556 176.2556 60.2892 178.8912 -59.7749 57.0 -56.1563 65.1776 -178.0475 59.9888 -178.6773 -61.9024 178.8751 53.1379 -62.7393 57.4296 -68.3077 175.8152 -58.9568 175.3059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:8,7,11,12,9,10,6,4,5,3,2,1/E:(8,9)/rA:33NNNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s1;s6;s7;s2s8;s2;s10;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s10;s11;s11;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.259668 0.000000 11.165459 4.927014 0.000000 1.455743 7.408843 12.335397 0.000000 1.455971 7.080336 11.957718 1.500748 0.000000 1.457918 5.012869 9.939442 2.396086 2.395558 0.000000 2.482709 3.809182 8.691065 3.772593 3.445382 1.530132 0.000000 3.853767 2.451961 7.378274 4.957765 4.706851 2.561703 1.532197 0.000000 5.005766 1.458038 6.188013 6.263815 5.872361 3.905678 2.523264 1.528623 0.000000 7.405708 1.456021 3.825671 8.648139 8.237056 6.269696 4.923238 3.754694 2.400083 0.000000 8.721904 2.475842 2.451172 9.884384 9.524987 7.488405 6.253578 4.927264 3.772473 1.530216 0.000000 9.956939 3.840692 1.458754 11.190330 10.766785 8.804388 7.474476 6.263957 4.951325 2.551253 1.529783 0.000000 2.192905 7.386332 12.277239 1.082361 2.229234 2.527292 4.048233 4.963937 6.397414 8.716752 9.839439 11.220155 0.000000 2.157311 8.289824 13.204744 1.081884 2.223024 3.320599 4.586421 5.855277 7.093478 9.483957 10.758182 12.029804 1.829728 0.000000 2.156172 7.794834 12.610285 2.221735 1.082608 3.319804 4.132713 5.497973 6.508908 8.850447 10.201510 11.364700 3.115279 2.510560 0.000000 2.205921 6.844224 11.652212 2.231195 1.081914 2.547485 3.544427 4.556608 5.759917 8.039689 9.244762 10.520183 2.534065 3.113148 1.823585 0.000000 2.084071 5.130676 9.988618 2.640859 3.176051 1.098742 2.133694 2.783603 4.178328 6.437452 7.560488 8.921589 2.487214 3.439955 4.128059 3.400645 0.000000 2.153641 5.097656 9.966978 2.677294 2.454727 1.099067 2.149472 2.738945 4.170492 6.427124 7.535148 8.908149 2.526068 3.738493 3.474287 2.132262 1.752027 0.000000 2.719449 4.093200 8.827377 4.067456 3.328905 2.155639 1.097760 2.154507 2.745956 5.044628 6.436301 7.556078 4.497767 4.869245 3.816454 3.339920 3.044161 2.529151 0.000000 2.718725 4.080809 8.801529 4.070558 3.937407 2.156011 1.097741 2.158010 2.730176 5.021402 6.414355 7.532589 4.473104 4.683917 4.488254 4.287945 2.458046 3.054755 1.761904 0.000000 4.150628 2.701808 7.468491 5.090968 4.703324 2.802177 2.159775 1.097151 2.165135 4.059723 5.058866 6.453001 4.973555 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2.694448 4.174510 8.999338 4.184420 3.723092 2.161094 1.107380 2.186061 2.798008 5.188982 6.561848 7.727697 4.695184 4.838722 4.135590 3.997037 2.497121 3.092394 1.777513 0.000000 4.188264 2.717231 7.489410 5.151845 4.743013 2.814178 2.183417 1.111816 2.176461 4.127591 5.060592 6.501513 5.019319 6.159344 5.562731 4.297086 3.187886 2.575027 2.531808 3.102063 0.000000 4.172811 2.714737 7.475189 5.314528 5.215208 2.796823 2.191168 1.107222 2.163119 4.092426 5.049057 6.463546 5.300721 6.144511 5.994319 5.131041 2.599414 3.098194 3.107405 2.558869 1.778402 0.000000 5.148329 2.175655 6.581856 6.443992 5.578352 4.220088 2.765742 2.184463 1.121650 2.811746 4.225826 5.281663 6.694119 7.339685 5.991182 5.248030 4.764732 4.451469 2.557003 3.064233 2.563693 3.091037 0.000000 5.192029 2.102073 6.492928 6.618313 6.046316 4.237649 2.826839 2.174820 1.108677 2.710789 4.137214 5.176946 6.931279 7.377343 6.473073 6.000154 4.404549 4.781844 3.201413 2.603450 3.090532 2.489751 1.785616 0.000000 6.489110 1.030885 5.034304 7.582590 7.063049 5.153232 4.130923 2.686149 2.085478 2.085741 2.655798 4.118634 7.487457 8.561754 7.755781 6.589064 5.362413 5.043438 4.351283 4.667356 2.470648 2.990511 2.542688 2.976025 0.000000 7.716530 2.173712 4.149190 9.014156 8.201702 6.660944 5.255895 4.225772 2.779966 1.122120 2.185906 2.786836 9.179170 9.916677 8.612608 7.812926 7.005799 6.814405 5.186183 5.415861 4.436521 4.720445 2.631632 3.070607 2.565241 0.000000 7.636988 2.102811 4.175669 9.019818 8.421940 6.560218 5.198339 4.134141 2.741145 1.109105 2.176484 2.812324 9.226204 9.824063 8.859181 8.233650 6.648086 6.917892 5.455505 5.090878 4.669121 4.254278 3.168511 2.488518 2.974007 1.786633 0.000000 8.921434 2.737119 2.706254 10.044554 9.473231 7.604316 6.504932 5.087375 4.121640 2.176718 1.112675 2.175368 9.942872 11.018887 10.106666 8.962909 7.756644 7.500318 6.652228 6.892807 4.927513 5.249158 4.390467 4.668961 2.464652 2.545664 3.093412 0.000000 8.888841 2.719306 2.717824 10.089718 9.698033 7.557687 6.492233 5.052507 4.122831 2.176751 1.104572 2.171627 10.031532 10.974632 10.345713 9.366282 7.480893 7.640080 6.891739 6.668339 5.184132 4.882980 4.748548 4.327271 2.934160 3.101695 2.519891 1.780847 0.000000 10.173455 4.139389 2.185104 11.461355 10.688532 9.052311 7.693977 6.532179 5.148617 2.753802 2.177801 1.119474 11.567253 12.370434 11.110948 10.265708 9.292169 9.157170 7.680291 7.815378 6.656990 6.826130 5.129825 5.308459 4.348631 2.500130 3.082450 2.556152 3.089757 0.000000 10.217899 4.174460 2.101302 11.565373 10.963062 9.073390 7.756859 6.561177 5.224848 2.826700 2.170128 1.107396 11.694868 12.399711 11.414760 10.687431 9.115748 9.319379 7.969925 7.705349 6.888213 6.592570 5.526784 5.105314 4.652659 3.156994 2.618070 3.085831 2.489062 1.786188 0.000000 12.173170 5.876975 1.024534 13.428211 12.830271 10.928186 9.696389 8.365774 7.145235 4.666472 3.403198 2.118994 13.428986 14.332798 13.352562 12.419697 10.979070 10.996799 9.865012 9.808781 8.449280 8.390433 7.386533 7.253301 6.003219 4.860436 4.837928 3.696998 3.630095 2.591846 2.405309 0.000000 11.413669 5.129922 1.025436 12.561820 11.980413 10.102363 8.971900 7.564898 6.500144 4.174060 2.737572 2.109804 12.457969 13.525081 12.580443 11.467070 10.199977 10.017654 9.110268 9.265078 7.448074 7.639069 6.722798 6.855934 4.984329 4.373776 4.712427 2.525371 3.057713 2.560529 2.990430 1.697876 0.000000 5.7480218 0.1692078 0.1679060 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= 154 154 154 154 154 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 6555 NPrTT= 32193 LenC2= 5493 LenP2D= 17862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.67D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 153 153 153 154 154 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -518.706202947101 -518.796080432385 -0.089877485284 -518.988973628378 -0.192893195993 -518.990374827451 -0.001401199073 -518.993456714067 -0.003081886616 -518.993481524161 -0.000024810094 -518.993487126097 -0.000005601936 -518.993532578466 -0.000045452369 -518.993532650641 -0.000000072175 -518.993532676605 -0.000000025964 -518.993532692670 -0.000000016065 -518.993532693389 -0.000000000719 -518.993532693439 -0.000000000049 -518.993532693450 -0.000000000011 -518.993532693 14 5.172311883304e+02 -2.563312138700e+03 8.487491976602e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431114. IVT= 99616 IEndB= 99616 NGot= 2818572288 MDV= 2731306467 LenX= 2731306467 LenY= 2731279782 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21116055e-02 4.28289810e-01 -1.17296932e+00 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 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027240967 0.007085760 0.014935479 -0.002622794 -0.007030189 0.011491444 -0.012546023 -0.006648468 0.000729567 0.028097415 -0.009102493 0.001364361 0.024665539 0.018504238 -0.017417385 -0.030246043 -0.007643299 0.017348630 0.001919328 0.002794041 -0.003350416 0.006628843 0.004277254 0.004444350 0.009712199 -0.012375010 -0.002617826 -0.013809377 -0.004765786 -0.001481170 0.001409051 0.001573169 0.005265760 0.008349508 -0.001737686 -0.000760446 -0.000570309 -0.010043399 -0.003000429 0.006923349 -0.001159133 0.006023079 0.003883299 0.007915018 -0.002860270 -0.005447155 -0.002983342 -0.008555894 0.000109011 -0.005250955 0.005501460 0.003151765 -0.004056487 -0.011311469 0.001276652 0.007199242 -0.003340844 0.001761551 0.002171589 0.005548543 -0.001154915 -0.003361074 -0.008328952 -0.003188146 -0.005324104 0.003105333 0.004340075 0.014939135 -0.005009753 -0.002100033 0.001566554 0.006110466 0.000301292 -0.006558454 -0.008583536 -0.002785394 0.015972202 -0.005291648 0.002388035 0.001600997 0.006462016 -0.000382757 -0.003001446 -0.008488413 -0.001016282 -0.003369575 0.002720911 0.008140848 0.014754434 -0.004773988 0.000586983 0.001532245 0.007092136 -0.011952598 0.001490583 0.005986010 0.001418046 -0.008965562 -0.008957107 0.030246043 0.008933432 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -519.011608096578 -519.011637199092 -0.000029102514 -519.011637297942 -0.000000098849 -519.011637388171 -0.000000090230 -519.011637406804 -0.000000018633 -519.011637408550 -0.000000001746 -519.011637408632 -0.000000000083 -519.011637408639 -0.000000000007 -519.011637409 8 5.162988186349e+02 -2.543580827466e+03 8.395712755640e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431114. IVT= 99616 IEndB= 99616 NGot= 2818572288 MDV= 2731306467 LenX= 2731306467 LenY= 2731279782 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.994869 -13.969922 -13.965809 -9.919458 -9.919347 -9.916428 -9.914908 -9.910691 -9.910364 -9.887400 -9.886306 -9.883665 -0.873289 -0.812885 -0.790356 -0.716955 -0.682935 -0.649699 -0.591914 -0.559092 -0.549889 -0.530210 -0.518608 -0.510591 -0.442400 -0.436506 -0.428331 -0.426702 -0.408519 -0.402405 -0.388182 -0.379828 -0.363717 -0.349857 -0.339960 -0.328267 -0.319453 -0.311016 -0.299787 -0.296575 -0.294661 -0.283688 -0.277215 -0.275403 -0.261987 -0.180399 -0.169247 -0.157642 0.064674 0.065495 0.073954 0.075709 0.087931 0.095978 0.097626 0.104595 0.107796 0.120125 0.125477 0.141961 0.146650 0.147771 0.153876 0.163951 0.167835 0.177929 0.183219 0.184025 0.190469 0.195635 0.195929 0.213678 0.215641 0.220384 0.227799 0.230654 0.236640 0.241535 0.244399 0.248161 0.269691 0.273125 0.283219 0.296652 0.299059 0.308853 0.312002 0.318422 0.327129 0.334299 0.337992 0.357679 0.365851 0.372028 0.372979 0.388209 0.397995 0.405274 0.425070 0.444182 0.456556 0.471554 0.474754 0.480325 0.498032 0.503514 0.519076 0.533597 0.588387 0.591533 0.619959 0.662762 0.697690 0.757461 0.786673 0.813257 0.817652 0.858704 0.872775 0.891447 0.897694 0.927000 0.932312 0.946790 0.970946 0.982507 0.993883 1.001234 1.005078 1.007104 1.029187 1.045426 1.061159 1.103898 1.116869 1.126039 1.140606 1.153998 1.166336 1.177970 1.182769 1.197439 1.218476 1.225440 1.262801 1.304049 1.389353 1.442243 1.519103 1.594883 22.460812 22.502530 22.535757 22.586857 22.598620 22.611706 22.649670 22.668026 22.683003 31.471687 31.515152 31.532264 22.048654 22.048880 22.050149 15.958388 15.956524 15.958562 15.960448 15.959249 15.959111 15.957792 15.957596 15.957309 1.726138 1.729482 1.779066 1.392420 1.481353 1.558286 1.590789 1.569628 1.377782 1.291538 1.423924 1.248148 1.012477 1.142848 1.067867 1.142529 0.995619 1.342162 1.128164 1.196409 1.216897 1.192254 1.259356 1.073893 1.278378 1.150039 1.270850 1.427990 1.239764 1.128560 1.328304 1.130638 1.557217 1.682805 1.597750 1.645423 1.335170 1.123079 1.350121 1.352188 1.241058 1.119794 1.202139 1.134027 1.177905 1.355998 1.077378 0.953918 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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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15985 0.83029 0.87612 0.83171 0.86825 0.97538 1.04915 0.03079 0.20722 0.25570 1.15937 0.83098 0.83425 0.76639 0.89478 1.06257 1.08310 0.07959 0.31221 0.25229 1.15931 0.83121 0.83228 0.76652 0.91968 1.11260 1.04256 0.17269 0.43409 0.29972 1.17430 0.81434 0.74842 0.59445 0.85684 0.89668 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0.23892 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.084446 -0.275529 -0.570655 -0.414624 -0.420188 -0.416447 -0.362855 -0.379424 -0.371514 -0.348540 -0.379638 -0.369401 0.209843 0.237590 0.237720 0.211606 0.229732 0.162633 0.194136 0.211488 0.174491 0.215556 0.175816 0.209052 0.233327 0.168079 0.204417 0.167584 0.242211 0.172591 0.205527 0.271928 0.257932 0.00000 -1.84108666e-01 3.37223764e-01 -1.13483345e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4680 0.8571 -2.8845 3.0453 -69.3374 -78.1861 -75.1709 -10.9570 0.8655 1.9391 4.8941 -3.9547 -0.9394 -10.9570 0.8655 1.9391 -49.7986 1.0526 1.2656 22.1654 35.4277 -60.0839 -13.5745 -2.7136 -0.8045 -15.9043 -7008.3233 -269.2442 -182.8579 -305.1094 173.4016 50.2544 -0.8385 -17.0294 6.0866 -1411.0656 -1340.9297 -71.1045 52.5117 -5.7857 21.3772 0 -519.0116374 6.784E-9 2.451E-5 3.6386295,-2.9402026,-0.6984269,-8.1462439,0.6434558,1.4416831 C01 [X(C9H21N3)] -0.1841087 0.3372238 -1.1348334 @ -0.000087010 0.000057406 0.000030115 0.000020255 -0.000022405 -0.000005683 -0.000022678 0.000000140 -0.000044565 0.000144827 -0.000002560 0.000036089 0.000018978 0.000015963 -0.000003780 -0.000034769 -0.000056955 -0.000008645 -0.000042420 -0.000011945 0.000001871 0.000010902 0.000044159 0.000018780 0.000012648 -0.000007813 -0.000014407 -0.000039704 0.000021113 -0.000012465 0.000013546 -0.000005394 0.000007079 0.000023984 0.000023783 0.000001061 -0.000039459 0.000018250 -0.000024996 -0.000001445 -0.000017842 -0.000017621 -0.000006198 -0.000008483 -0.000006073 0.000004035 -0.000037441 0.000001908 0.000016587 0.000008610 -0.000007336 -0.000001814 0.000018135 0.000013268 0.000007524 -0.000002328 -0.000000657 0.000008485 -0.000003258 -0.000006169 -0.000002153 -0.000011089 -0.000000682 -0.000003845 0.000004080 0.000000126 -0.000003375 -0.000002987 0.000008683 -0.000007641 0.000008224 -0.000003812 -0.000000563 0.000001558 0.000004966 0.000004624 -0.000012679 0.000007237 0.000006900 0.000001761 -0.000004803 0.000000097 -0.000002047 0.000008687 -0.000001436 0.000005563 -0.000001440 -0.000003840 -0.000021205 -0.000000593 -0.000013425 0.000003846 -0.000009864 0.000016174 -0.000011309 0.000022041 0.000002211 0.000005151 0.000011680 150.1164 AuxInfo=1/0/N:8,7,11,12,9,10,6,4,5,3,2,1/E:(8,9)/rA:33NNNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s1;s6;s7;s2s8;s2;s10;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s10;s11;s11;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000160395 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H21N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 150.1164 0 1 AuxInfo=1/0/N:8,7,11,12,9,10,6,4,5,3,2,1/E:(8,9)/rA:33NNNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s1;s6;s7;s2s8;s2;s10;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s10;s11;s11;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14246.inp" -scrdir="/scratch/" chk=000160395-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 000160395 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 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000026 0.011374 0.003844 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.893160e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 668.6990953230 162 372 162 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:8,7,11,12,9,10,6,4,5,3,2,1/E:(8,9)/rA:33NNNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s1;s6;s7;s2s8;s2;s10;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s10;s11;s11;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.323329 0.000000 11.292332 4.971785 0.000000 1.507557 7.552202 12.513625 0.000000 1.509274 7.031177 11.945502 1.522330 0.000000 1.490606 5.055138 10.014799 2.540784 2.536962 0.000000 2.487164 3.871596 8.826119 3.834751 3.310968 1.539320 0.000000 3.872005 2.490909 7.454700 5.070829 4.672351 2.564292 1.544410 0.000000 5.054766 1.478494 6.299049 6.373120 5.752689 3.940555 2.568140 1.541194 0.000000 7.545285 1.478865 3.863251 8.845303 8.207047 6.379030 5.059452 3.844066 2.492830 0.000000 8.811014 2.489705 2.482102 10.035814 9.484275 7.537228 6.348720 4.974958 3.843231 1.540628 0.000000 10.107075 3.869962 1.477462 11.388710 10.752128 8.905833 7.622808 6.347927 5.059118 2.567784 1.542010 0.000000 2.246972 7.582728 12.478630 1.099672 2.246203 2.703351 4.150598 5.133877 6.554379 8.955160 10.026259 11.445222 0.000000 2.212372 8.464387 13.433852 1.094451 2.279324 3.433657 4.683674 5.980534 7.247195 9.731266 10.952840 12.284761 1.850249 0.000000 2.213474 7.649180 12.507967 2.280124 1.094529 3.427670 3.932694 5.389920 6.286415 8.711337 10.067488 11.249725 3.169643 2.627047 0.000000 2.247039 6.698208 11.516224 2.246936 1.099892 2.694274 3.317445 4.460300 5.519144 7.881281 9.090216 10.372033 2.520845 3.169937 1.851206 0.000000 2.104369 5.199983 10.065306 2.968586 3.409355 1.107120 2.178352 2.820448 4.238140 6.555108 7.620118 9.016595 3.006609 3.668877 4.278030 3.697726 0.000000 2.179780 5.171571 10.043358 2.684047 2.682492 1.120716 2.186623 2.788384 4.238820 6.562180 7.596250 9.023179 2.444536 3.723044 3.720501 2.438957 1.795902 0.000000 2.718547 4.180129 9.015241 3.967941 3.030609 2.173521 1.109147 2.187350 2.821939 5.226884 6.574844 7.767640 4.359408 4.851676 3.494181 2.849976 3.090586 2.549867 0.000000 2.694448 4.174510 8.999338 4.184420 3.723092 2.161094 1.107380 2.186061 2.798008 5.188982 6.561848 7.727698 4.695184 4.838721 4.135590 3.997037 2.497121 3.092394 1.777513 0.000000 4.188264 2.717232 7.489410 5.151845 4.743012 2.814179 2.183417 1.111816 2.176461 4.127590 5.060593 6.501513 5.019319 6.159344 5.562731 4.297087 3.187885 2.575027 2.531807 3.102063 0.000000 4.172811 2.714738 7.475189 5.314528 5.215208 2.796823 2.191168 1.107222 2.163118 4.092426 5.049057 6.463546 5.300721 6.144510 5.994319 5.131041 2.599414 3.098194 3.107405 2.558869 1.778402 0.000000 5.148329 2.175655 6.581856 6.443993 5.578351 4.220088 2.765742 2.184463 1.121650 2.811746 4.225826 5.281663 6.694119 7.339684 5.991182 5.248030 4.764732 4.451469 2.557003 3.064233 2.563693 3.091037 0.000000 5.192029 2.102073 6.492928 6.618314 6.046316 4.237649 2.826839 2.174820 1.108676 2.710788 4.137213 5.176946 6.931279 7.377343 6.473073 6.000155 4.404550 4.781845 3.201413 2.603450 3.090531 2.489751 1.785616 0.000000 6.489110 1.030884 5.034304 7.582591 7.063049 5.153233 4.130923 2.686149 2.085478 2.085741 2.655797 4.118634 7.487457 8.561754 7.755781 6.589065 5.362413 5.043439 4.351284 4.667356 2.470649 2.990511 2.542687 2.976024 0.000000 7.716530 2.173711 4.149190 9.014156 8.201702 6.660944 5.255894 4.225771 2.779966 1.122120 2.185906 2.786836 9.179170 9.916676 8.612608 7.812926 7.005798 6.814404 5.186183 5.415861 4.436520 4.720444 2.631632 3.070606 2.565240 0.000000 7.636988 2.102811 4.175669 9.019818 8.421939 6.560218 5.198339 4.134141 2.741145 1.109105 2.176484 2.812324 9.226203 9.824062 8.859181 8.233650 6.648086 6.917892 5.455505 5.090878 4.669121 4.254278 3.168511 2.488518 2.974006 1.786632 0.000000 8.921434 2.737119 2.706254 10.044554 9.473230 7.604317 6.504932 5.087374 4.121640 2.176718 1.112675 2.175368 9.942872 11.018887 10.106666 8.962909 7.756644 7.500318 6.652228 6.892807 4.927513 5.249158 4.390467 4.668961 2.464652 2.545664 3.093412 0.000000 8.888841 2.719306 2.717824 10.089718 9.698032 7.557687 6.492233 5.052507 4.122831 2.176752 1.104573 2.171628 10.031532 10.974631 10.345713 9.366283 7.480893 7.640080 6.891739 6.668340 5.184132 4.882980 4.748548 4.327270 2.934160 3.101695 2.519891 1.780847 0.000000 10.173455 4.139389 2.185105 11.461355 10.688532 9.052312 7.693976 6.532178 5.148617 2.753802 2.177801 1.119474 11.567253 12.370433 11.110947 10.265708 9.292169 9.157170 7.680290 7.815378 6.656990 6.826130 5.129825 5.308458 4.348631 2.500130 3.082450 2.556152 3.089757 0.000000 10.217899 4.174459 2.101302 11.565373 10.963061 9.073390 7.756859 6.561176 5.224847 2.826700 2.170127 1.107396 11.694868 12.399710 11.414760 10.687431 9.115748 9.319379 7.969924 7.705349 6.888212 6.592569 5.526784 5.105313 4.652658 3.156994 2.618070 3.085830 2.489062 1.786188 0.000000 12.173170 5.876975 1.024535 13.428211 12.830270 10.928186 9.696389 8.365773 7.145235 4.666472 3.403198 2.118994 13.428986 14.332798 13.352562 12.419698 10.979070 10.996799 9.865012 9.808782 8.449280 8.390434 7.386533 7.253301 6.003219 4.860436 4.837928 3.696998 3.630095 2.591847 2.405309 0.000000 11.413669 5.129922 1.025436 12.561821 11.980413 10.102364 8.971901 7.564898 6.500145 4.174061 2.737572 2.109805 12.457969 13.525081 12.580443 11.467071 10.199977 10.017654 9.110268 9.265079 7.448075 7.639069 6.722798 6.855934 4.984329 4.373776 4.712427 2.525371 3.057714 2.560529 2.990430 1.697876 0.000000 C9H21N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:8,7,11,12,9,10,6,4,5,3,2,1/E:(8,9)/rA:33NNNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s1;s6;s7;s2s8;s2;s10;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s10;s11;s11;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 5.7480214 0.1692078 0.1679060 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= 6555 NPrTT= 32193 LenC2= 5493 LenP2D= 17862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.67D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 154 154 154 154 154 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -518.745881546118 -518.827066074350 -0.081184528231 -519.007178127804 -0.180112053454 -519.008270580093 -0.001092452289 -519.011565061102 -0.003294481009 -519.011601318009 -0.000036256908 -519.011608182933 -0.000006864923 -519.011634927511 -0.000026744579 -519.011634984194 -0.000000056682 -519.011635033710 -0.000000049516 -519.011635049620 -0.000000015910 -519.011635050782 -0.000000001162 -519.011635050875 -0.000000000093 -519.011635050879 -0.000000000004 -519.011635051 14 5.162988164950e+02 -2.543580806237e+03 8.395712593686e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431390. IVT= 99892 IEndB= 99892 NGot= 2818572288 MDV= 2731306191 LenX= 2731306191 LenY= 2731279506 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89341105. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 5.47D-15 1.00D-09 XBig12= 1.09D+02 1.86D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 5.47D-15 1.00D-09 XBig12= 8.16D+00 4.65D-01. 99 vectors produced by pass 2 Test12= 5.47D-15 1.00D-09 XBig12= 1.68D-02 1.99D-02. 99 vectors produced by pass 3 Test12= 5.47D-15 1.00D-09 XBig12= 2.93D-06 1.91D-04. 39 vectors produced by pass 4 Test12= 5.47D-15 1.00D-09 XBig12= 7.66D-11 8.64D-07. 3 vectors produced by pass 5 Test12= 5.47D-15 1.00D-09 XBig12= 1.71D-15 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 438 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.327 -0.254 104.007 -1.344 -0.625 96.544 190.011 -0.351 174.089 -2.953 -0.900 168.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT823S Tue Sep 5 17:21:32 2017 -13.99487 -13.96992 -13.96581 -9.91946 -9.91935 -9.91643 -9.91491 -9.91069 -9.91036 -9.88740 -9.88631 -9.88367 -0.87329 -0.81289 -0.79036 -0.71696 -0.68293 -0.64970 -0.59191 -0.55909 -0.54989 -0.53021 -0.51861 -0.51059 -0.44240 -0.43651 -0.42833 -0.42670 -0.40852 -0.40240 -0.38818 -0.37983 -0.36372 -0.34986 -0.33996 -0.32827 -0.31945 -0.31102 -0.29979 -0.29657 -0.29466 -0.28369 -0.27722 -0.27540 -0.26199 -0.18040 -0.16925 -0.15764 0.06467 0.06549 0.07395 0.07571 0.08793 0.09598 0.09763 0.10459 0.10779 0.12012 0.12548 0.14196 0.14665 0.14777 0.15388 0.16395 0.16784 0.17793 0.18322 0.18402 0.19047 0.19564 0.19593 0.21368 0.21564 0.22038 0.22780 0.23065 0.23664 0.24153 0.24440 0.24816 0.26969 0.27312 0.28322 0.29665 0.29906 0.30885 0.31200 0.31842 0.32713 0.33430 0.33799 0.35768 0.36585 0.37203 0.37298 0.38821 0.39800 0.40527 0.42507 0.44418 0.45656 0.47155 0.47475 0.48032 0.49803 0.50351 0.51908 0.53360 0.58839 0.59153 0.61996 0.66276 0.69769 0.75746 0.78667 0.81326 0.81765 0.85870 0.87277 0.89145 0.89769 0.92700 0.93231 0.94679 0.97095 0.98251 0.99388 1.00123 1.00508 1.00711 1.02919 1.04543 1.06116 1.10390 1.11687 1.12604 1.14061 1.15400 1.16634 1.17797 1.18277 1.19744 1.21848 1.22544 1.26280 1.30405 1.38935 1.44224 1.51910 1.59488 22.46081 22.50253 22.53576 22.58686 22.59862 22.61171 22.64967 22.66803 22.68300 31.47169 31.51515 31.53226 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.084445 -0.275541 -0.570654 -0.414625 -0.420183 -0.416447 -0.362843 -0.379436 -0.371507 -0.348517 -0.379662 -0.369392 0.209844 0.237587 0.237719 0.211603 0.229733 0.162632 0.194136 0.211484 0.174491 0.215559 0.175816 0.209051 0.233331 0.168078 0.204413 0.167587 0.242216 0.172589 0.205524 0.271928 0.257933 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 N C C C C C C C C C -0.084445 -0.042211 -0.040793 0.032806 0.029139 -0.024082 0.042776 0.010613 0.013360 0.023974 0.030141 0.008721 0.00000 1.95943177e-01 3.24797233e-01 1.13646433e+00 1.60327309e+02 -2.54458772e-01 1.04007292e+02 -1.34426957e+00 -6.24815837e-01 9.65440077e+01 -4.9382 0.0002 0.0007 0.0007 4.9787 21.4347 23.3582 40.4459 48.1028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6173 40.0251 48.0918 59.9328 82.5782 103.4999 112.3002 133.1859 142.0097 157.6661 200.6823 202.7108 239.2027 303.1094 348.0348 397.5940 419.9198 491.8750 510.4119 597.6208 669.5936 716.8031 753.3561 771.2131 791.0971 813.5353 818.9867 869.9753 927.2173 952.5982 969.1343 983.7954 1015.3597 1031.4502 1058.3661 1062.7638 1069.8396 1075.3881 1084.0644 1094.6282 1105.6440 1110.2688 1118.2012 1140.7861 1149.9014 1174.8635 1207.5269 1223.3621 1245.0120 1250.1517 1259.9489 1273.0229 1279.2641 1282.5334 1288.1912 1299.4974 1325.1940 1354.8457 1372.6470 1387.2938 1394.7287 1449.1979 1453.0711 1462.5319 1467.5821 1469.7903 1473.6413 1482.7759 1488.1415 1494.3046 1501.3103 1637.3966 2829.8708 2839.7857 2854.6487 2860.5899 2949.9621 2953.7585 2977.1311 2988.8498 2993.5751 3011.4180 3014.1927 3025.4602 3047.2790 3052.9346 3058.0236 3063.3352 3159.7075 3177.0518 3415.9595 3452.0085 3580.1036 4.2003 3.1421 2.3838 2.9670 1.8738 2.9043 3.1744 2.1092 2.2667 2.2379 3.0025 3.1874 1.2789 2.9803 2.7037 3.1479 3.0880 2.8011 3.4609 1.2835 1.3121 2.8999 1.0736 1.0801 1.4812 1.2720 2.7108 1.1892 1.2443 2.2187 1.3276 1.8986 2.5073 3.0209 1.7363 1.8059 2.2350 1.3654 2.2029 1.8146 2.1985 1.7703 1.5815 1.5211 4.1016 1.7146 1.5688 1.3434 1.3837 1.2612 2.8126 1.1838 1.0545 1.1369 1.1557 1.2682 1.3344 1.4225 1.4906 1.4210 1.5552 1.2140 1.0851 1.0930 1.0738 1.0790 1.1384 1.1011 1.0921 1.0904 1.0864 1.0942 1.0719 1.0713 1.0701 1.0718 1.0689 1.0656 1.0619 1.0855 1.0836 1.0855 1.0879 1.0962 1.0535 1.0998 1.0622 1.0956 1.1137 1.1149 1.0739 1.0448 1.0975 0.0013 0.0030 0.0032 0.0063 0.0075 0.0183 0.0236 0.0220 0.0269 0.0328 0.0712 0.0772 0.0431 0.1613 0.1930 0.2932 0.3208 0.3993 0.5312 0.2701 0.3466 0.8779 0.3590 0.3785 0.5462 0.4960 1.0713 0.5303 0.6303 1.1862 0.7347 1.0826 1.5230 1.8936 1.1459 1.2018 1.5072 0.9303 1.5253 1.2810 1.5834 1.2858 1.1651 1.1663 3.1954 1.3944 1.3478 1.1846 1.2637 1.1614 2.6306 1.1304 1.0168 1.1018 1.1300 1.2618 1.3807 1.5384 1.6548 1.6114 1.7824 1.5022 1.3499 1.3774 1.3626 1.3733 1.4565 1.4264 1.4249 1.4345 1.4427 1.7284 5.0573 5.0901 5.1376 5.1675 5.4804 5.4774 5.5452 5.7131 5.7214 5.8001 5.8237 5.9121 5.7636 6.0394 5.8525 6.0573 6.5510 6.6301 7.3830 7.3352 8.2880 0.0827 1.2542 2.2078 2.1395 0.6315 0.1518 0.5194 3.8359 0.4094 2.6191 5.9841 1.6930 51.4078 6.3579 4.9208 5.2105 1.2351 31.3915 5.1374 198.2049 110.9390 15.2651 7.2968 6.0397 2.3955 0.3414 3.8830 0.9530 2.4835 0.0692 8.8925 21.6778 3.4179 1.4482 16.5029 3.2389 2.6293 9.0449 3.0222 12.5028 1.0677 5.7266 35.3250 2.6683 40.3332 2.2031 2.4599 1.0132 2.7423 1.6980 28.7017 0.3279 3.3239 4.6978 0.8075 0.8898 1.6901 22.1626 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