Gaussian 09 GINC-KIMIK2032 CBGUSER 000267134 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.14729999999992 0 1 AuxInfo=1/0/N:11,16,7,14,15,12,13,10,6,8,9,17,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,16.1/rA:34OO1N2NNCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s1s8;s3s6;s7;s8;s9;s12;s13s14;s1;s2s4s5;s6;s7;s7;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25048.inp" -scrdir="/scratch/" chk=000267134.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000267134 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 15 16 16 16 9 16 17 4 10 17 32 17 33 34 7 8 10 18 11 19 20 9 12 13 21 22 23 24 14 25 15 26 15 27 28 29 30 31 1.3901 1.454 1.2122 1.3778 1.2981 1.4386 1.0274 1.4187 1.0085 1.0157 1.5402 1.5122 1.5221 1.1313 1.5255 1.107 1.1086 1.4123 1.3992 1.4004 1.0943 1.0982 1.0971 1.0949 1.3992 1.0892 1.3965 1.087 1.3984 1.0876 1.0889 1.0953 1.1012 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 3 3 17 17 17 33 7 7 7 8 8 10 6 6 6 11 11 19 6 6 9 1 1 8 3 3 6 7 7 7 22 22 23 8 8 14 9 9 15 12 12 15 13 13 14 1 1 1 29 29 30 2 2 4 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 16 10 17 32 32 33 34 34 8 10 18 10 18 18 11 19 20 19 20 20 9 12 12 8 13 13 6 21 21 22 23 24 23 24 24 14 25 25 15 26 26 15 27 27 14 28 28 29 30 31 30 31 31 4 5 5 114.9597 120.4598 114.3907 121.2417 119.1194 120.5955 115.1432 113.2761 114.0106 110.4093 108.0993 107.2586 107.7695 109.1881 111.4675 110.6457 109.0816 109.7934 109.6512 106.0503 119.3519 122.7379 117.8846 117.5466 120.309 121.9315 116.0287 127.9139 116.0325 111.3812 111.6698 111.3998 106.8333 107.7035 107.6206 120.7618 119.6505 119.5877 118.8597 119.9308 121.2031 120.3581 119.7413 119.9006 120.1956 119.7679 120.0361 101.9508 109.7137 110.892 110.4879 111.6022 111.7765 125.5797 121.6403 112.7542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 9 10 10 4 4 3 3 32 32 33 33 34 34 8 8 8 10 10 10 18 18 18 7 7 10 10 18 18 7 7 8 8 18 18 6 6 6 19 19 19 20 20 20 6 6 12 12 6 6 9 9 1 1 8 8 8 8 25 25 9 9 26 26 12 12 27 27 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 9 9 16 16 16 4 4 10 10 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 13 29 30 31 17 32 6 21 2 5 2 5 2 4 2 4 11 19 20 11 19 20 11 19 20 9 12 9 12 9 12 3 21 3 21 3 21 22 23 24 22 23 24 22 23 24 1 13 1 13 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 -113.9769 71.222 -175.7837 67.0947 -56.8636 -161.8326 -7.6748 -179.4261 2.4745 4.334 -177.498 -150.4139 27.7541 -153.7834 27.9666 -12.0953 169.6548 64.797 -57.6839 -173.9775 -174.3868 63.1324 -53.1613 -55.0101 -177.4909 66.2154 -137.4182 44.4615 100.0243 -78.096 -17.4255 164.4542 144.8036 -36.8651 -90.4305 87.9008 26.0883 -155.5804 -59.2811 60.0731 -179.558 63.6883 -176.9576 -56.5887 179.8258 -60.82 59.5489 8.2022 -177.0866 -173.5866 1.1246 177.5087 -2.4131 -0.6378 179.4404 173.7087 -5.3884 -0.8592 -179.9564 -0.0903 179.9765 179.8316 -0.1017 0.0939 -179.6969 179.1791 -0.6117 0.3731 -179.8367 -179.6938 0.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8488 LenP2D= 27698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.65D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00271 0.00426 0.00512 0.00784 0.00986 0.01266 0.01291 0.01469 0.01504 0.01653 0.01859 0.01981 0.02098 0.02102 0.02106 0.02110 0.02117 0.02127 0.02721 0.03103 0.03432 0.03848 0.04584 0.04760 0.04879 0.05123 0.05545 0.05586 0.07270 0.08409 0.10260 0.10796 0.12261 0.15068 0.15327 0.15924 0.15995 0.15997 0.15999 0.16000 0.16000 0.16002 0.16006 0.16029 0.16041 0.16141 0.16667 0.17823 0.18535 0.21567 0.22000 0.22301 0.22594 0.22740 0.24161 0.24498 0.24877 0.24984 0.25850 0.26978 0.28669 0.29353 0.30166 0.30772 0.31560 0.32780 0.33001 0.33206 0.33866 0.33966 0.34091 0.34246 0.34336 0.34748 0.34909 0.34983 0.35137 0.35190 0.35498 0.37854 0.39258 0.41716 0.41886 0.43186 0.43708 0.45104 0.45701 0.45865 0.46134 0.47152 0.47582 0.49592 0.52522 0.68147 0.87975 RFO step: Lambda=-1.34782484D-06. 1 2 3 0.00227193 0.00000433 0.00000000 0.00000401 0.00000307 0.00000307 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.67002 2.80695 2.37832 2.61956 2.47075 2.67568 1.94773 2.63926 1.92393 1.92184 2.93229 2.90278 2.87710 2.08716 2.91573 2.09731 2.09426 2.69263 2.67898 2.67394 2.10194 2.08749 2.08936 2.08889 2.66977 2.07311 2.66746 2.07073 2.67298 2.07056 2.07084 2.08032 2.08776 2.09269 2.02885 2.07181 2.07430 2.10815 2.09575 2.16250 2.03238 2.07546 1.99557 1.93233 1.90795 1.88547 1.86457 1.87302 1.97211 1.92266 1.88652 1.91363 1.91267 1.85220 2.08525 2.13750 2.05935 2.07683 2.09386 2.11023 2.08849 2.15088 2.04225 1.93885 1.93484 1.93857 1.87791 1.88670 1.88468 2.11933 2.08385 2.08000 2.09623 2.07711 2.10954 2.09081 2.09507 2.09729 2.09036 2.09326 2.09948 1.83819 1.92409 1.93401 1.92150 1.91522 1.92892 2.16984 2.14835 1.96490 -1.92994 1.28314 -2.92893 1.28201 -0.85901 -3.00616 0.02829 3.09893 0.01937 0.14487 -3.01125 -2.89036 0.23670 -2.92598 0.22993 0.04175 -3.08552 1.07503 -1.07192 -3.08847 -3.07379 1.06244 -0.95411 -1.01397 3.12226 1.10571 -2.40587 0.78691 1.71759 -1.37282 -0.29272 2.90006 2.47223 -0.72759 -1.61352 1.46985 0.39122 -2.80860 -1.06014 1.02695 3.12238 1.09182 -3.10428 -1.00885 3.11820 -1.07790 1.01754 0.12905 -3.08473 -3.06144 0.00796 3.08103 -0.06223 -0.01010 3.12983 3.06982 -0.04565 0.00112 -3.11436 0.00313 3.14063 -3.13680 0.00070 -0.00831 -3.13556 3.10667 -0.02058 0.00623 3.13343 -3.13126 -0.00406 0.00005 -0.00017 -0.00011 -0.00005 0.00008 -0.00016 -0.00001 0.00009 -0.00008 -0.00007 0.00008 -0.00011 -0.00016 0.00009 0.00002 0.00001 -0.00003 -0.00013 -0.00005 -0.00007 0.00002 -0.00005 -0.00004 -0.00003 -0.00008 -0.00002 -0.00008 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 0.00000 -0.00006 -0.00011 0.00001 0.00003 -0.00004 0.00002 -0.00006 0.00006 0.00001 0.00004 -0.00006 0.00000 0.00002 -0.00002 0.00003 0.00009 -0.00004 -0.00003 0.00000 -0.00003 0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00005 -0.00001 -0.00006 0.00000 0.00001 0.00010 0.00002 0.00015 -0.00015 0.00014 -0.00016 -0.00015 0.00014 -0.00010 0.00019 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00004 0.00004 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00005 -0.00001 0.00005 0.00000 0.00000 -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 0.00000 -0.00001 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 -0.00007 0.00006 0.00005 0.00005 0.00002 0.00003 -0.00003 -0.00012 -0.00003 0.00000 -0.00012 -0.00001 0.00008 -0.00001 -0.00003 0.00004 0.00000 0.00005 -0.00004 -0.00001 -0.00006 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00023 -0.00007 0.00004 -0.00006 0.00000 -0.00004 0.00006 -0.00008 0.00025 0.00017 -0.00038 0.00013 -0.00009 -0.00001 0.00006 -0.00007 0.00002 0.00002 -0.00002 0.00003 -0.00006 0.00003 -0.00003 0.00003 -0.00001 -0.00016 0.00011 0.00010 0.00002 0.00002 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-0.00149 0.00040 0.00185 -0.00047 0.00189 -0.00343 0.00003 -0.00530 -0.00385 0.00140 -0.00163 0.00362 0.00120 0.00106 0.00111 0.00168 0.00154 0.00159 0.00154 0.00140 0.00145 0.00096 0.00093 0.00105 0.00102 0.00066 0.00063 0.00099 0.00315 0.00121 0.00338 0.00133 0.00349 0.00039 0.00045 0.00040 0.00039 0.00045 0.00040 0.00047 0.00053 0.00048 -0.00045 -0.00008 -0.00043 -0.00005 0.00015 0.00004 0.00012 0.00002 0.00034 0.00039 -0.00004 0.00001 -0.00009 0.00003 0.00001 0.00013 0.00008 -0.00006 0.00002 -0.00011 -0.00001 0.00013 -0.00013 0.00001 2.67015 2.80668 2.37832 2.61955 2.47081 2.67546 1.94778 2.63946 1.92390 1.92178 2.93253 2.90265 2.87672 2.08731 2.91581 2.09728 2.09421 2.69243 2.67897 2.67388 2.10213 2.08743 2.08930 2.08887 2.66968 2.07308 2.66736 2.07072 2.67302 2.07053 2.07081 2.08030 2.08778 2.09268 2.02852 2.07153 2.07462 2.10796 2.09579 2.16232 2.03276 2.07559 1.99567 1.93187 1.90779 1.88604 1.86434 1.87322 1.97229 1.92251 1.88643 1.91373 1.91256 1.85227 2.08519 2.13756 2.05934 2.07685 2.09383 2.11027 2.08890 2.15058 2.04224 1.93880 1.93479 1.93853 1.87801 1.88674 1.88469 2.11933 2.08382 2.08003 2.09624 2.07711 2.10953 2.09080 2.09505 2.09733 2.09033 2.09322 2.09955 1.83821 1.92411 1.93406 1.92132 1.91518 1.92904 2.16985 2.14845 1.96471 -1.92831 1.28441 -2.93258 1.27855 -0.86268 -3.00766 0.02869 3.10078 0.01890 0.14676 -3.01468 -2.89033 0.23141 -2.92983 0.23133 0.04012 -3.08190 1.07623 -1.07087 -3.08736 -3.07211 1.06398 -0.95252 -1.01243 3.12366 1.10716 -2.40491 0.78784 1.71864 -1.37180 -0.29206 2.90069 2.47322 -0.72444 -1.61231 1.47322 0.39255 -2.80510 -1.05975 1.02740 3.12279 1.09220 -3.10383 -1.00845 3.11866 -1.07737 1.01801 0.12860 -3.08481 -3.06187 0.00791 3.08117 -0.06219 -0.00998 3.12985 3.07016 -0.04526 0.00107 -3.11435 0.00304 3.14065 -3.13679 0.00082 -0.00823 -3.13562 3.10669 -0.02069 0.00622 3.13356 -3.13139 -0.00406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000053 0.008900 0.002271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.721747e-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 R31 R32 R33 R34 1 1 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 15 16 16 16 9 16 17 4 10 17 32 17 33 34 7 8 10 18 11 19 20 9 12 13 21 22 23 24 14 25 15 26 15 27 28 29 30 31 1.4129 1.4854 1.2586 1.3862 1.3075 1.4159 1.0307 1.3966 1.0181 1.017 1.5517 1.5361 1.5225 1.1045 1.5429 1.1098 1.1082 1.4249 1.4177 1.415 1.1123 1.1047 1.1056 1.1054 1.4128 1.097 1.4116 1.0958 1.4145 1.0957 1.0958 1.1009 1.1048 1.1074 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 3 3 17 17 17 33 7 7 7 8 8 10 6 6 6 11 11 19 6 6 9 1 1 8 3 3 6 7 7 7 22 22 23 8 8 14 9 9 15 12 12 15 13 13 14 1 1 1 29 29 30 2 2 4 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 16 10 17 32 32 33 34 34 8 10 18 10 18 18 11 19 20 19 20 20 9 12 12 8 13 13 6 21 21 22 23 24 23 24 24 14 25 25 15 26 26 15 27 27 14 28 28 29 30 31 30 31 31 4 5 5 116.2447 118.7058 118.8485 120.788 120.0774 123.902 116.4469 118.9152 114.3375 110.7146 109.3175 108.0292 106.8319 107.3164 112.9938 110.1604 108.0895 109.6431 109.5879 106.1232 119.4758 122.4699 117.9918 118.9936 119.9695 120.9075 119.6615 123.2362 117.0124 111.0878 110.8584 111.072 107.5961 108.0999 107.984 121.4287 119.396 119.1752 120.1051 119.0097 120.868 119.7947 120.0388 120.1661 119.7686 119.935 120.2912 105.3207 110.2423 110.8105 110.0938 109.7343 110.5189 124.3228 123.0913 112.5804 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 9 9 9 10 10 4 4 3 3 32 32 33 33 34 34 8 8 8 10 10 10 18 18 18 7 7 10 10 18 18 7 7 8 8 18 18 6 6 6 19 19 19 20 20 20 6 6 12 12 6 6 9 9 1 1 8 8 8 8 25 25 9 9 26 26 12 12 27 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 9 9 16 16 16 4 4 10 10 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 13 29 30 31 17 32 6 21 2 5 2 5 2 4 2 4 11 19 20 11 19 20 11 19 20 9 12 9 12 9 12 3 21 3 21 3 21 22 23 24 22 23 24 22 23 24 1 13 1 13 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 -110.5775 73.5188 -167.8155 73.4539 -49.2177 -172.2405 1.6209 177.5558 1.1096 8.3004 -172.5318 -165.6056 13.5621 -167.6463 13.1742 2.3921 -176.7874 61.5946 -61.4167 -176.9565 -176.1151 60.8736 -54.6662 -58.0961 178.8926 63.3528 -137.846 45.0867 98.4105 -78.6568 -16.7715 166.1611 141.6482 -41.6879 -92.4478 84.216 22.4154 -160.9207 -60.7415 58.84 178.8993 62.5565 -177.862 -57.8027 178.6597 -61.7588 58.3005 7.394 -176.7419 -175.4079 0.4562 176.5299 -3.5655 -0.5788 179.3258 175.888 -2.6155 0.064 -178.4395 0.1793 179.9447 -179.7255 0.0399 -0.4761 -179.6544 177.9991 -1.1792 0.3569 179.5323 -179.4081 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:11,16,7,14,15,12,13,10,6,8,9,17,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,16.1/rA:34OO1N2NNCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s1s8;s3s6;s7;s8;s9;s12;s13s14;s1;s2s4s5;s6;s7;s7;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.462473 0.000000 3.515903 2.727484 0.000000 4.745981 2.359737 1.377833 0.000000 6.447484 2.299280 3.619586 2.379307 0.000000 2.803706 4.856970 2.394973 3.691798 6.003733 0.000000 4.083381 6.248824 3.620348 4.765229 7.139481 1.540198 0.000000 2.396440 5.155505 3.150399 4.368955 6.503473 1.512239 2.560188 0.000000 1.390088 4.897402 3.593244 4.791436 6.634175 2.524945 3.749840 1.412331 0.000000 3.633917 3.985895 1.298089 2.323103 4.689053 1.522102 2.514768 2.443249 3.362460 0.000000 4.215234 7.274690 4.835250 6.094107 8.435097 2.533618 1.525524 3.101362 3.988187 3.872320 0.000000 3.663348 6.129190 4.103799 5.123374 7.217458 2.556026 3.063616 1.399216 2.408517 3.192728 3.578478 0.000000 2.420428 5.663620 4.752492 5.802033 7.420374 3.828325 4.933669 2.459298 1.400441 4.550665 5.041130 2.807951 0.000000 4.161612 6.761957 5.146592 6.078472 7.950186 3.836714 4.418498 2.432773 2.775831 4.418443 4.706512 1.399229 2.422828 0.000000 3.682418 6.554659 5.416297 6.373205 8.040209 4.332542 5.194579 2.821640 2.408188 4.975253 5.334232 2.427168 1.396501 1.398389 0.000000 1.454009 3.415070 3.430930 4.372612 5.605885 3.704398 5.150304 3.421399 2.398395 4.024315 5.516999 4.630032 3.085391 5.022488 4.391818 0.000000 5.035673 1.212234 2.367490 1.438583 1.418727 4.735522 5.979466 5.213126 5.277798 3.559651 7.188105 6.054925 6.136852 6.819871 6.854119 4.246392 0.000000 2.262944 4.625636 2.516467 3.877119 6.045033 1.131272 2.175909 2.147288 2.578122 2.174500 2.724560 3.438437 3.974972 4.572329 4.784810 3.142201 4.702967 0.000000 4.801779 6.743387 4.064425 5.050224 7.413979 2.190863 1.106970 2.816493 4.179964 2.798285 2.167095 2.796014 5.184758 4.130426 5.154185 5.845555 6.352982 3.108410 0.000000 4.722279 6.307657 3.668206 4.664379 6.988881 2.171967 1.108552 3.496314 4.611674 2.694790 2.166458 4.085793 5.882458 5.467097 6.230501 5.635415 5.924314 2.534934 1.769980 0.000000 4.614805 4.709498 2.151340 2.688973 4.966568 2.230768 2.688559 2.992645 4.126224 1.094303 4.180176 3.294300 5.179670 4.534055 5.339100 5.047346 4.065441 3.107778 2.553701 2.798625 0.000000 3.985282 7.491689 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-100.3230 6.0499 4.7904 3.2574 13.0847 -4.7442 -8.3405 6.0499 4.7904 3.2574 -186.1013 0.4528 5.3019 10.5018 12.8502 -50.7099 -6.5068 -10.0900 3.0740 -5.7169 -2753.2976 -1676.1970 -798.1735 171.5200 113.4246 281.0484 50.9237 -59.8843 64.3650 -859.8009 -732.3499 -411.0413 4.6688 1.5858 99.0732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:11,16,7,14,15,12,13,10,6,8,9,17,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,16.1/rA:34OO1N2NNCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s1s8;s3s6;s7;s8;s9;s12;s13s14;s1;s2s4s5;s6;s7;s7;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.869450 0.000000 3.618012 2.804569 0.000000 4.855876 2.366080 1.386209 0.000000 6.715906 2.335361 3.621048 2.339666 0.000000 2.872160 5.073229 2.449013 3.725288 6.043700 0.000000 4.170994 6.394429 3.656951 4.776589 7.088771 1.551703 0.000000 2.445052 5.536880 3.249901 4.427729 6.652776 1.536087 2.594594 0.000000 1.412913 5.370945 3.702666 4.880283 6.890102 2.558088 3.796464 1.424881 0.000000 3.671044 4.096950 1.307467 2.317780 4.657034 1.522493 2.529236 2.474914 3.390508 0.000000 4.355744 7.521002 4.927120 6.163896 8.474300 2.580490 1.542939 3.139242 4.057474 3.915788 0.000000 3.725542 6.532238 4.207227 5.161859 7.340172 2.589878 3.108927 1.417654 2.436426 3.241794 3.598336 0.000000 2.448657 6.232304 4.877406 5.899157 7.743016 3.867522 4.984082 2.470571 1.414987 4.588976 5.103083 2.817334 0.000000 4.234487 7.258874 5.271009 6.133439 8.145490 3.889215 4.481421 2.468684 2.823611 4.479287 4.746489 1.412781 2.444568 0.000000 3.738079 7.122819 5.551703 6.456344 8.327863 4.389438 5.263878 2.854905 2.449158 5.034706 5.396349 2.445946 1.411562 1.414483 0.000000 1.485372 3.823780 3.489972 4.455267 5.905445 3.759725 5.224068 3.480688 2.461456 4.030487 5.662321 4.701344 3.171802 5.115033 4.484241 0.000000 5.334034 1.258553 2.412552 1.415909 1.396636 4.855564 6.030017 5.443301 5.588677 3.598248 7.327834 6.275322 6.505010 7.103940 7.204391 4.546105 0.000000 2.323220 4.803514 2.535562 3.912230 6.104262 1.104478 2.182093 2.135878 2.585255 2.130466 2.808613 3.442687 3.996215 4.599954 4.819476 3.189453 4.818470 0.000000 4.900949 6.871158 4.069575 4.998084 7.286328 2.196958 1.109848 2.870500 4.248205 2.789900 2.182596 2.869946 5.260173 4.222741 5.252880 5.919355 6.350830 3.103434 0.000000 4.774731 6.329055 3.670245 4.667043 6.869134 2.168841 1.108232 3.522542 4.637331 2.707121 2.180679 4.138182 5.917878 5.534096 6.294087 5.668384 5.896296 2.514789 1.772872 0.000000 4.655747 4.750332 2.130928 2.598734 4.804516 2.256876 2.752990 3.014849 4.141367 1.112300 4.254911 3.318724 5.187864 4.555143 5.358885 5.042329 4.002525 3.101857 2.574545 2.897429 0.000000 4.178961 7.844537 5.303100 6.560598 8.890721 2.854539 2.197136 2.826769 3.638924 4.273520 1.104653 3.045295 4.445432 3.975055 4.592033 5.587647 7.707162 3.181787 2.552257 3.106300 4.596981 0.000000 4.041005 7.374724 5.003075 6.310635 8.549945 2.836580 2.194978 3.497133 4.098997 4.220051 1.105640 4.271880 5.221347 5.359954 5.768346 5.329361 7.336107 2.614268 3.106947 2.542494 4.784336 1.783574 0.000000 5.456654 8.442071 5.790836 6.947393 9.238298 3.540518 2.197495 4.150630 5.136344 4.721281 1.105393 4.398619 6.122166 5.517119 6.290077 6.756962 8.164878 3.818049 2.521833 2.523331 4.888101 1.789097 1.788582 0.000000 4.615335 6.973395 4.443446 5.282738 7.483507 2.802373 2.846620 2.177153 3.433894 3.284415 3.488666 1.097044 3.914310 2.170376 3.435189 5.583212 6.534696 3.823874 2.236559 3.811750 3.033564 3.079610 4.367469 4.074456 0.000000 2.665935 6.457901 5.516537 6.505354 8.170671 4.727065 5.904184 3.453762 2.169516 5.423731 5.930132 3.912670 1.095783 3.444093 2.186416 3.099950 6.916289 4.658472 6.276262 6.787194 6.114933 5.282375 5.894935 6.965778 5.009609 0.000000 5.329844 8.140521 6.126458 6.875628 8.831600 4.766556 5.149986 3.456944 3.919282 5.259659 5.395302 2.178599 3.439064 1.095695 2.181496 6.186893 7.889575 5.571409 4.688995 6.196423 5.139795 4.585726 6.130504 6.018412 2.496078 4.354153 0.000000 4.621365 7.925192 6.553762 7.384530 9.131283 5.485166 6.331169 3.950733 3.441542 6.089033 6.388987 3.441421 2.176508 2.182959 1.095843 5.244253 8.051716 5.891783 6.273259 7.374567 6.372689 5.514988 6.756163 7.241442 4.341822 2.520701 2.517820 0.000000 2.069378 4.139904 4.162193 5.107185 6.378416 4.448959 5.808269 4.358659 3.335957 4.795684 6.104586 5.649955 4.029746 6.091583 5.406125 1.100860 5.033858 3.662304 6.626313 6.139280 5.865770 6.108650 5.584013 7.171114 6.513398 3.783879 7.176263 6.121154 0.000000 2.135994 2.789947 2.560759 3.398399 4.814743 3.474490 4.986328 3.487771 2.853835 3.347388 5.705547 4.698403 3.743962 5.290872 4.892084 1.104797 3.446291 3.000143 5.628029 5.296361 4.341864 5.777959 5.461049 6.767614 5.441825 3.891873 6.325148 5.726005 1.807805 0.000000 2.145104 4.222161 4.181265 4.982020 6.248948 4.493743 5.983580 3.884724 2.689205 4.696134 6.408712 4.886582 2.885477 5.003680 4.149317 1.107405 4.972801 4.101019 6.558430 6.536574 5.601211 6.180542 6.167208 7.513666 5.856703 2.563157 6.022856 4.728925 1.805967 1.817858 0.000000 5.604998 3.263817 2.108689 1.030696 2.513356 4.073988 4.907828 4.760582 5.422482 2.555336 6.392589 5.247931 6.380949 6.231166 6.738763 5.336607 2.128361 4.485018 4.912389 4.776850 2.371219 6.792131 6.692606 7.076062 5.181172 7.086961 6.839650 7.650089 6.060398 4.318586 5.801124 0.000000 7.298267 3.255425 3.929207 2.561817 1.018098 6.237401 7.109336 6.933261 7.357475 4.764883 8.568186 7.500762 8.244270 8.370763 8.712021 6.638050 2.138534 6.422657 7.192261 6.818768 4.695295 9.033143 8.735276 9.241866 7.496413 8.773538 8.976049 9.538520 7.164937 5.538834 7.020503 2.338742 0.000000 7.273031 2.541116 4.451874 3.262382 1.016994 6.896805 8.005579 7.447960 7.544326 5.569000 9.348963 8.177529 8.331117 8.908478 8.976744 6.300710 2.061563 6.868646 8.250243 7.788111 5.785154 9.750589 9.360898 10.143696 8.390172 8.652373 9.612839 9.727284 6.674822 5.247784 6.568185 3.520191 1.752730 0.000000 0.6190746 0.2712020 0.2366304 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= 197 198 198 198 198 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8428 LenP2D= 27401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.17D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 198 198 198 198 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -780.757714229565 -780.695726437523 0.061987792042 -781.005355920338 -0.309629482815 -780.979098622032 0.026257298307 -781.081180393572 -0.102081771540 -781.119285436905 -0.038105043333 -781.119925655353 -0.000640218448 -781.120439189862 -0.000513534509 -781.120461249106 -0.000022059244 -781.120464435031 -0.000003185925 -781.120455898513 0.000008536518 -781.120456091323 -0.000000192810 -781.120456112819 -0.000000021495 -781.120456270820 -0.000000158002 -781.120456275696 -0.000000004876 -781.120456275901 -0.000000000205 -781.120456275998 -0.000000000097 -781.120456276011 -0.000000000013 -781.120456276 18 7.780634297867e+02 -4.242070145450e+03 1.473368369395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28963122e+00 -9.34728634e-01 -1.39362453e+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 34 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006420638 -0.005695524 0.007124887 0.026881497 0.042224827 0.038093447 -0.003200102 -0.002511996 0.001625774 -0.007473974 0.017532482 -0.001670667 0.006371621 -0.004510524 0.007047801 -0.006612068 -0.004496455 0.012629840 -0.002912757 -0.002643801 -0.001037565 0.001826396 0.000702982 0.004212862 0.002189372 -0.004363783 0.003071872 0.010137885 0.001798481 0.017125790 0.005513042 -0.001674705 0.001888228 0.000064109 -0.004850392 -0.005148150 -0.000605048 0.002482263 0.000615051 0.004414384 -0.003925692 -0.009228893 0.006265332 0.008846978 -0.004952493 -0.009666087 -0.005441447 0.008736617 -0.034399587 -0.041348706 -0.041728548 0.000277956 -0.002579810 -0.016753383 0.000227328 -0.000655791 -0.001533665 -0.000468248 0.000698541 -0.000073492 -0.005904387 -0.003216727 -0.009014326 0.003166317 0.002413439 -0.002108368 -0.002668633 0.001562919 0.004966941 0.002348266 -0.006668998 0.000211124 0.000065464 -0.004311873 -0.002704898 0.001313724 0.004277552 0.003322148 0.003065100 -0.001053904 -0.004671442 0.003281838 0.003038555 -0.001998156 -0.006066831 0.007232273 0.002430112 -0.002596857 0.002927218 0.000225310 0.001580982 0.010784088 -0.002369964 -0.002709408 -0.002024739 -0.002202009 -0.002659142 -0.012217047 -0.005891039 0.002531876 0.007669314 -0.000240744 0.042224827 0.010665728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -781.133227481456 -781.133363641392 -0.000136159936 -781.133362140824 0.000001500568 -781.133364530291 -0.000002389467 -781.133465121632 -0.000100591341 -781.133465250770 -0.000000129138 -781.133465357904 -0.000000107134 -781.133465481080 -0.000000123176 -781.133465500321 -0.000000019241 -781.133465501471 -0.000000001150 -781.133465501522 -0.000000000051 -781.133465501497 0.000000000025 -781.133465501517 -0.000000000019 -781.133465502 13 7.773416918883e+02 -4.201046468123e+03 1.453253739255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S|2S 1.13231 0.85946 0.93800 0.91158 1.15412 1.19828 1.07997 0.33437 0.36637 0.33755 1.13252 0.85920 0.97549 0.84458 1.26093 1.07260 1.04765 0.43947 0.32039 0.31100 1.15991 0.83011 0.90456 0.75890 0.84498 0.98119 1.04025 -0.01302 0.19531 0.21693 1.15917 0.83118 0.83178 0.70278 0.98746 1.08462 1.02542 0.22083 0.30541 0.25843 1.15909 0.83139 0.82098 0.72122 0.99595 1.03930 1.11504 0.26168 0.29125 0.40925 1.17426 0.81402 0.72139 0.64793 0.84480 0.87432 0.93059 0.02309 0.01616 0.17224 1.17431 0.81425 0.72277 0.64427 0.89031 0.85812 0.90216 0.12439 0.13091 0.15584 1.17440 0.81384 0.75246 0.43670 0.82621 0.88090 0.87317 0.03955 -0.06185 -0.07637 1.17446 0.81387 0.76909 0.35905 0.84414 0.91939 0.76271 0.11002 0.02817 0.05076 1.17443 0.81409 0.76817 0.47859 0.86551 0.82432 0.88095 0.06506 0.17596 0.22154 1.17424 0.81436 0.72401 0.69247 0.88353 0.91924 0.90318 0.16583 0.20977 0.20238 1.17437 0.81402 0.75006 0.54999 0.83451 0.90717 0.87455 0.16415 0.19230 0.12410 1.17437 0.81405 0.75141 0.53765 0.83041 0.90478 0.88591 0.15116 0.19075 0.10797 1.17440 0.81416 0.75208 0.53182 0.83680 0.88477 0.88834 0.17525 0.02768 0.17587 1.17442 0.81415 0.75471 0.53229 0.83738 0.89519 0.87078 0.19404 0.07899 0.07212 1.17439 0.81424 0.74616 0.71580 0.83481 0.81165 0.97543 0.13554 0.12537 0.21100 1.17452 0.81457 0.79922 0.10350 0.83365 0.82929 0.82134 0.11126 0.10977 0.09783 0.50670 0.22283 0.51592 0.29924 0.51341 0.27372 0.51150 0.29034 0.50986 0.25555 0.50999 0.26964 0.51125 0.27985 0.51724 0.25769 0.51283 0.24588 0.51628 0.26107 0.51589 0.25866 0.51430 0.26049 0.50577 0.19307 0.51420 0.28122 0.49458 0.23814 0.49353 0.20342 0.48727 0.16883 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.312011 -0.263820 0.080875 -0.407081 -0.645150 -0.218787 -0.417343 0.340973 0.168352 -0.268601 -0.689021 -0.385225 -0.348460 -0.261165 -0.224070 -0.544376 0.305052 0.270477 0.184842 0.212867 0.198153 0.234596 0.220367 0.208893 0.225075 0.241294 0.222655 0.225452 0.225211 0.301161 0.204579 0.267284 0.303052 0.343899 0.00000 -1.01646191e+00 -9.99030888e-01 -1.89767321e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5836 -2.5393 -4.8234 6.0323 -82.4377 -96.3550 -98.9577 8.1541 11.0080 1.8264 10.1458 -3.7715 -6.3742 8.1541 11.0080 1.8264 -163.7160 0.3262 -8.4730 14.5894 3.8871 -89.1888 -13.8296 -8.9732 0.8039 1.6914 -3117.2572 -1659.8197 -811.8832 200.1386 288.2963 267.7870 29.8201 -22.2202 44.2562 -922.4963 -733.5754 -407.9240 -41.3106 19.0100 87.3952 0 -781.1334655 4.672E-9 1.087E-4 7.5431191,-2.8040485,-4.7390706,6.0624072,8.1841717,1.3579177 C01 [X(C12H17N3O2)] -1.0164619 -0.9990309 -1.8976732 @ -0.000042588 0.000163794 0.000144396 0.000096512 0.000075650 -0.000267177 -0.000082516 0.000050933 -0.000057883 -0.000005701 0.000266660 -0.000085867 -0.000100656 0.000140453 -0.000157473 -0.000139549 0.000121974 -0.000189802 0.000043507 -0.000068878 0.000003648 -0.000037560 0.000038660 0.000045672 -0.000024368 -0.000101227 -0.000172406 0.000275021 0.000020902 0.000008445 0.000044818 -0.000033123 0.000050894 0.000021600 0.000051663 -0.000026854 0.000001606 -0.000016659 -0.000002450 -0.000030568 -0.000022072 0.000036582 -0.000020775 -0.000006072 0.000050866 0.000135306 -0.000093185 -0.000125071 -0.000117115 -0.000519819 0.000577453 0.000019989 0.000015215 0.000092947 -0.000006999 0.000014584 -0.000019300 0.000017615 0.000030172 -0.000006396 -0.000034682 -0.000051922 0.000011571 -0.000043103 -0.000023269 0.000013501 0.000000796 -0.000020103 -0.000042857 -0.000005854 0.000028521 -0.000002773 0.000000487 0.000020154 0.000020143 -0.000001092 -0.000023500 -0.000010880 -0.000017051 0.000012938 0.000024371 -0.000023543 -0.000007511 0.000015626 -0.000032335 -0.000037546 -0.000011350 -0.000016786 0.000005962 0.000021150 -0.000004810 -0.000033988 0.000062762 0.000024051 -0.000017377 0.000021512 0.000057977 0.000050069 0.000043883 0.000048367 -0.000032053 -0.000066885 218.14729999999992 AuxInfo=1/0/N:11,16,7,14,15,12,13,10,6,8,9,17,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,16.1/rA:34OO1N2NNCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s1s8;s3s6;s7;s8;s9;s12;s13s14;s1;s2s4s5;s6;s7;s7;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000267134 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H17N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:11,16,7,14,15,12,13,10,6,8,9,17,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,16.1/rA:34OO1N2NNCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s1s8;s3s6;s7;s8;s9;s12;s13s14;s1;s2s4s5;s6;s7;s7;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25708.inp" -scrdir="/scratch/" chk=000267134-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267134 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000635 0.000135 0.089150 0.029622 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.099918e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1189.3175652176 204 476 204 63 63 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:11,16,7,14,15,12,13,10,6,8,9,17,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,16.1/rA:34OO1N2NNCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s1s8;s3s6;s7;s8;s9;s12;s13s14;s1;s2s4s5;s6;s7;s7;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.869450 0.000000 3.618012 2.804569 0.000000 4.855876 2.366080 1.386209 0.000000 6.715905 2.335361 3.621048 2.339665 0.000000 2.872160 5.073229 2.449013 3.725289 6.043700 0.000000 4.170993 6.394429 3.656952 4.776590 7.088771 1.551703 0.000000 2.445052 5.536879 3.249901 4.427730 6.652775 1.536087 2.594593 0.000000 1.412913 5.370946 3.702666 4.880284 6.890102 2.558089 3.796465 1.424881 0.000000 3.671043 4.096950 1.307466 2.317780 4.657033 1.522494 2.529236 2.474914 3.390509 0.000000 4.355743 7.521002 4.927120 6.163897 8.474300 2.580490 1.542939 3.139242 4.057475 3.915788 0.000000 3.725542 6.532238 4.207226 5.161859 7.340172 2.589878 3.108927 1.417654 2.436426 3.241794 3.598336 0.000000 2.448658 6.232304 4.877406 5.899158 7.743016 3.867523 4.984082 2.470571 1.414987 4.588977 5.103084 2.817333 0.000000 4.234488 7.258874 5.271009 6.133439 8.145490 3.889215 4.481421 2.468685 2.823611 4.479288 4.746489 1.412781 2.444568 0.000000 3.738079 7.122819 5.551702 6.456344 8.327862 4.389439 5.263878 2.854906 2.449158 5.034706 5.396349 2.445946 1.411561 1.414483 0.000000 1.485372 3.823780 3.489973 4.455268 5.905445 3.759726 5.224069 3.480689 2.461456 4.030487 5.662321 4.701344 3.171803 5.115034 4.484240 0.000000 5.334034 1.258554 2.412553 1.415909 1.396635 4.855565 6.030018 5.443301 5.588678 3.598248 7.327835 6.275322 6.505011 7.103941 7.204392 4.546105 0.000000 2.323220 4.803513 2.535561 3.912230 6.104262 1.104478 2.182093 2.135877 2.585256 2.130465 2.808613 3.442687 3.996216 4.599954 4.819476 3.189454 4.818470 0.000000 4.900949 6.871158 4.069575 4.998084 7.286328 2.196958 1.109847 2.870500 4.248205 2.789900 2.182596 2.869946 5.260173 4.222741 5.252880 5.919355 6.350830 3.103434 0.000000 4.774730 6.329055 3.670244 4.667043 6.869133 2.168841 1.108232 3.522542 4.637332 2.707121 2.180679 4.138182 5.917878 5.534096 6.294087 5.668384 5.896296 2.514789 1.772872 0.000000 4.655748 4.750332 2.130928 2.598734 4.804515 2.256877 2.752991 3.014849 4.141368 1.112301 4.254911 3.318724 5.187864 4.555144 5.358885 5.042330 4.002526 3.101857 2.574545 2.897429 0.000000 4.178962 7.844537 5.303100 6.560599 8.890721 2.854539 2.197136 2.826770 3.638925 4.273520 1.104653 3.045295 4.445432 3.975055 4.592034 5.587648 7.707162 3.181787 2.552257 3.106300 4.596981 0.000000 4.041005 7.374724 5.003075 6.310635 8.549945 2.836580 2.194979 3.497133 4.098997 4.220051 1.105640 4.271880 5.221347 5.359954 5.768346 5.329362 7.336108 2.614268 3.106947 2.542494 4.784337 1.783574 0.000000 5.456654 8.442070 5.790836 6.947393 9.238298 3.540517 2.197495 4.150630 5.136344 4.721281 1.105393 4.398620 6.122166 5.517119 6.290077 6.756962 8.164878 3.818049 2.521832 2.523331 4.888101 1.789097 1.788582 0.000000 4.615335 6.973394 4.443445 5.282738 7.483506 2.802373 2.846619 2.177153 3.433895 3.284415 3.488665 1.097044 3.914310 2.170377 3.435190 5.583212 6.534696 3.823873 2.236559 3.811750 3.033564 3.079610 4.367468 4.074456 0.000000 2.665935 6.457901 5.516536 6.505354 8.170671 4.727064 5.904183 3.453761 2.169516 5.423731 5.930131 3.912669 1.095782 3.444093 2.186416 3.099950 6.916289 4.658472 6.276262 6.787194 6.114933 5.282375 5.894934 6.965778 5.009609 0.000000 5.329845 8.140521 6.126458 6.875628 8.831600 4.766556 5.149985 3.456944 3.919283 5.259659 5.395302 2.178599 3.439064 1.095695 2.181497 6.186894 7.889576 5.571409 4.688995 6.196423 5.139795 4.585726 6.130504 6.018412 2.496078 4.354153 0.000000 4.621365 7.925192 6.553762 7.384531 9.131282 5.485166 6.331169 3.950733 3.441541 6.089033 6.388987 3.441421 2.176507 2.182960 1.095843 5.244253 8.051717 5.891783 6.273259 7.374567 6.372690 5.514989 6.756163 7.241442 4.341823 2.520701 2.517821 0.000000 2.069378 4.139904 4.162193 5.107185 6.378415 4.448958 5.808269 4.358659 3.335957 4.795683 6.104586 5.649954 4.029746 6.091583 5.406126 1.100860 5.033858 3.662304 6.626312 6.139279 5.865771 6.108650 5.584013 7.171114 6.513398 3.783880 7.176263 6.121154 0.000000 2.135994 2.789947 2.560759 3.398399 4.814743 3.474491 4.986329 3.487772 2.853835 3.347387 5.705548 4.698403 3.743962 5.290872 4.892084 1.104797 3.446291 3.000143 5.628029 5.296361 4.341865 5.777959 5.461049 6.767614 5.441825 3.891873 6.325149 5.726005 1.807805 0.000000 2.145104 4.222160 4.181264 4.982019 6.248948 4.493742 5.983580 3.884723 2.689204 4.696133 6.408711 4.886581 2.885477 5.003680 4.149317 1.107405 4.972801 4.101019 6.558429 6.536574 5.601211 6.180542 6.167208 7.513666 5.856703 2.563157 6.022856 4.728924 1.805967 1.817857 0.000000 5.604997 3.263817 2.108688 1.030696 2.513356 4.073989 4.907828 4.760582 5.422482 2.555336 6.392589 5.247930 6.380950 6.231166 6.738763 5.336607 2.128361 4.485018 4.912389 4.776850 2.371219 6.792132 6.692606 7.076061 5.181172 7.086960 6.839650 7.650089 6.060397 4.318586 5.801123 0.000000 7.298266 3.255425 3.929207 2.561816 1.018098 6.237401 7.109336 6.933261 7.357475 4.764882 8.568185 7.500761 8.244270 8.370762 8.712020 6.638050 2.138533 6.422657 7.192261 6.818767 4.695295 9.033143 8.735276 9.241866 7.496412 8.773537 8.976049 9.538520 7.164936 5.538834 7.020502 2.338742 0.000000 7.273030 2.541116 4.451874 3.262381 1.016994 6.896805 8.005580 7.447960 7.544326 5.569000 9.348962 8.177528 8.331117 8.908478 8.976743 6.300710 2.061563 6.868645 8.250243 7.788111 5.785154 9.750589 9.360898 10.143695 8.390172 8.652373 9.612839 9.727284 6.674821 5.247784 6.568184 3.520191 1.752730 0.000000 C12H17N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:11,16,7,14,15,12,13,10,6,8,9,17,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2,16.1/rA:34OO1N2NNCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s1s8;s3s6;s7;s8;s9;s12;s13s14;s1;s2s4s5;s6;s7;s7;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6190745 0.2712020 0.2366304 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= 9316 NPrTT= 47379 LenC2= 8428 LenP2D= 27401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.17D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -780.779207319471 -780.639872614879 0.139334704592 -781.007197121623 -0.367324506744 -781.029233975839 -0.022036854216 -781.097976707445 -0.068742731607 -781.131294443766 -0.033317736321 -781.133277433446 -0.001982989680 -781.133477044205 -0.000199610759 -781.133513674847 -0.000036630642 -781.133520118838 -0.000006443991 -781.133404346549 0.000115772289 -781.133404411043 -0.000000064493 -781.133404574056 -0.000000163014 -781.133404655307 -0.000000081250 -781.133404684915 -0.000000029608 -781.133404685400 -0.000000000485 -781.133404685458 -0.000000000058 -781.133404685490 -0.000000000033 -781.133404685 18 7.773420019243e+02 -4.201047031561e+03 1.453254059733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941975. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.88D-15 1.00D-09 XBig12= 2.99D+02 1.14D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 8.51D+01 1.63D+00. 102 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 3.07D-01 4.60D-02. 102 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 1.44D-04 1.17D-03. 65 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 1.57D-08 1.22D-05. 6 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 9.17D-13 1.52D-07. 3 vectors produced by pass 6 Test12= 8.88D-15 1.00D-09 XBig12= 3.92D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 482 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.217 0.368 157.806 14.828 13.111 138.188 301.147 3.502 290.170 47.987 48.877 271.725 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2262.400S Fri Mar 2 22:41:01 2018 -18.75946 -18.73150 -14.06061 -14.04199 -14.02583 -10.03435 -9.94922 -9.94003 -9.91632 -9.90993 -9.90763 -9.90304 -9.90216 -9.90043 -9.89938 -9.89635 -9.87666 -0.97087 -0.93380 -0.91964 -0.83860 -0.78106 -0.76500 -0.72054 -0.67051 -0.66855 -0.63300 -0.60395 -0.57583 -0.55721 -0.55131 -0.52432 -0.51862 -0.50311 -0.48508 -0.46072 -0.45246 -0.42170 -0.41353 -0.39923 -0.39671 -0.39231 -0.38400 -0.37654 -0.36169 -0.35890 -0.35298 -0.33914 -0.33428 -0.32004 -0.31384 -0.30879 -0.30369 -0.28711 -0.28543 -0.27101 -0.23650 -0.23080 -0.22078 -0.21858 -0.21407 -0.20272 -0.19046 -0.05564 -0.03398 -0.02237 0.00972 0.02671 0.06287 0.06837 0.09092 0.09315 0.09741 0.10219 0.11353 0.12155 0.12626 0.13319 0.14118 0.15079 0.15288 0.15676 0.16135 0.17580 0.17783 0.17917 0.18408 0.19048 0.19847 0.20165 0.21002 0.21277 0.23018 0.23924 0.24183 0.25157 0.25675 0.27423 0.27529 0.28173 0.28521 0.29482 0.29696 0.30762 0.30895 0.31216 0.32479 0.33888 0.34439 0.35659 0.36121 0.36987 0.37180 0.38310 0.38714 0.39807 0.40255 0.41012 0.41823 0.42755 0.43576 0.43791 0.44406 0.45025 0.46739 0.47073 0.48207 0.48396 0.50704 0.51069 0.52017 0.54373 0.55130 0.56079 0.58662 0.58857 0.60855 0.60918 0.61900 0.62890 0.64183 0.65257 0.70003 0.71276 0.73659 0.76656 0.76768 0.78427 0.80080 0.80474 0.83748 0.84913 0.87805 0.90059 0.90750 0.92426 0.92550 0.93261 0.95205 0.95940 0.98050 0.98498 1.00588 1.03611 1.04948 1.06137 1.07133 1.09852 1.10432 1.11011 1.13154 1.15047 1.15258 1.16874 1.20031 1.21415 1.23954 1.28259 1.31025 1.32399 1.34665 1.37766 1.45026 1.48673 1.51871 1.65942 1.76244 22.30954 22.34538 22.51726 22.55452 22.56866 22.57610 22.59308 22.65119 22.67444 22.69001 22.70865 22.79146 31.41455 31.43755 31.51353 41.54372 41.57843 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.312065 -0.263843 0.080860 -0.407129 -0.645123 -0.218781 -0.417194 0.340661 0.168468 -0.268531 -0.688956 -0.385050 -0.348538 -0.261160 -0.224056 -0.544248 0.305112 0.270439 0.184806 0.212838 0.198149 0.234565 0.220342 0.208874 0.225067 0.241331 0.222644 0.225441 0.225184 0.301117 0.204552 0.267291 0.303043 0.343890 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C C C C C C C C -0.312065 -0.263843 0.080860 -0.139838 0.001810 0.051658 -0.019550 0.340661 0.168468 -0.070382 -0.025174 -0.159983 -0.107207 -0.038516 0.001385 0.186604 0.305112 0.00000 -8.35729646e-01 1.15596880e+00 1.89662402e+00 1.96216781e+02 3.67911937e-01 1.57805597e+02 1.48281231e+01 1.31112838e+01 1.38188332e+02 -11.9305 -5.8240 -0.7895 -0.0008 -0.0007 -0.0007 23.1799 34.4294 48.9841 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0300 34.1823 48.9700 65.0936 74.9185 99.8298 112.2524 132.1829 138.6091 170.5384 171.8703 184.1622 213.7979 239.5199 270.4873 298.0530 315.6447 349.6407 361.3149 397.2656 445.8494 484.2142 486.8442 498.7056 508.6217 556.2791 565.3833 582.3652 595.2503 653.6921 705.4801 713.4091 754.5482 764.2028 777.4970 824.3359 865.6158 897.3671 920.5205 938.1084 941.2125 949.2653 977.9532 1022.7166 1031.1857 1045.1809 1060.8871 1068.4720 1091.3122 1112.0554 1125.5331 1139.0654 1145.6829 1167.6148 1178.7945 1214.2504 1239.3160 1255.5635 1282.5105 1288.8618 1312.2890 1333.5356 1344.2824 1376.1190 1391.4394 1426.1223 1442.2611 1459.4155 1471.2662 1474.0903 1475.1327 1486.0512 1490.9797 1502.2701 1581.9500 1600.1028 1600.9259 1609.8762 1673.3335 2945.0902 2965.3892 2966.9305 2981.2512 3015.3411 3044.8163 3070.5543 3075.9479 3082.2034 3114.4909 3118.7699 3128.8422 3144.3558 3161.4186 3381.9097 3537.0659 3693.3541 6.2698 4.6314 4.8572 3.2868 3.2698 2.9693 3.7293 3.6020 3.5024 2.2962 1.6501 1.1083 3.1467 1.7478 4.1196 3.6442 4.4351 2.1435 2.1130 3.1510 3.9780 3.8330 3.9826 1.2360 3.3469 1.4841 2.5474 3.5841 3.8770 5.4423 6.3882 3.0814 2.4535 1.6810 2.6484 1.6540 1.4730 1.7611 2.0334 1.7849 2.4907 3.1160 1.3157 3.0119 2.2113 2.2515 1.8172 2.5049 3.0176 1.2694 2.5215 2.3473 1.3535 1.1404 1.7606 3.1534 1.4158 1.3391 1.3822 1.8542 1.4104 1.4757 1.6095 4.6583 1.2103 1.4995 1.5945 1.0801 1.4348 1.0420 1.4820 1.0700 1.0656 1.8159 6.5986 2.9272 1.7816 5.4749 4.9024 1.0861 1.0334 1.0599 1.0362 1.0966 1.0859 1.1036 1.0998 1.1001 1.0864 1.1026 1.0879 1.0936 1.1006 1.0753 1.0458 1.1036 0.0020 0.0032 0.0069 0.0082 0.0108 0.0174 0.0277 0.0371 0.0396 0.0393 0.0287 0.0221 0.0847 0.0591 0.1776 0.1907 0.2603 0.1544 0.1625 0.2930 0.4659 0.5295 0.5562 0.1811 0.5101 0.2706 0.4798 0.7162 0.8094 1.3702 1.8733 0.9240 0.8230 0.5784 0.9432 0.6622 0.6503 0.8355 1.0152 0.9255 1.3000 1.6543 0.7414 1.8561 1.3854 1.4491 1.2050 1.6848 2.1174 0.9249 1.8820 1.7944 1.0467 0.9160 1.4414 2.7393 1.2812 1.2438 1.3395 1.8148 1.4310 1.5462 1.7136 5.1975 1.3806 1.7969 1.9542 1.3555 1.8298 1.3340 1.9000 1.3922 1.3957 2.4146 9.7295 4.4157 2.6903 8.3601 8.0877 5.5501 5.3541 5.4968 5.4263 5.8745 5.9317 6.1304 6.1306 6.1574 6.2087 6.3188 6.2748 6.3707 6.4809 7.2464 7.7087 8.8696 2.7586 0.4448 17.4348 3.8801 2.9187 8.3035 3.9788 3.1225 6.3536 17.1799 0.3418 0.8215 4.6263 2.9539 0.8777 3.4366 3.1520 29.3395 38.7997 27.7077 4.5859 14.5434 52.0066 180.0528 9.2492 82.8783 22.2211 2.6433 4.2007 7.9435 10.4885 25.9913 18.5080 33.6762 28.4792 2.1534 1.4032 3.1195 40.3663 5.8644 24.3380 26.9196 0.1366 5.4730 14.3852 16.0165 12.5614 13.0871 66.1600 9.1487 90.3077 13.8003 0.1855 0.4351 18.2861 60.3160 8.2290 1.4271 10.1594 339.3302 2.9177 46.8962 40.0828 1.5449 15.1104 13.7571 8.1132 13.6048 28.0552 7.5002 29.3232 11.1163 12.5826 323.7031 4.1612 72.4623 58.1919 6.5647 289.4144 47.3889 72.3002 36.7373 32.2352 20.1013 11.2636 13.7068 40.9846 48.9934 8.2248 25.1047 7.3999 28.2110 26.9605 17.8169 52.4327 41.1200 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.18 0.07 0.03 0.22 -0.19 0.11 0.07 0.03 -0.04 0.06 0.01 -0.05 0.10 -0.13 -0.02 0.05 0.10 -0.04 0.08 0.08 0.01 -0.01 0.05 -0.03 -0.14 0.03 0.01 0.03 0.11 -0.07 0.12 0.07 0.06 0.03 0.03 -0.05 -0.24 -0.02 0.04 -0.06 -0.02 -0.02 -0.21 -0.05 0.02 -0.10 -0.04 -0.02 0.13 -0.10 0.02 0.07 0.12 -0.05 0.05 0.06 0.03 0.12 0.10 0.00 -0.01 0.17 -0.10 0.09 0.04 0.08 0.15 0.09 0.05 0.14 0.06 0.10 0.14 0.05 -0.09 -0.34 -0.05 0.08 -0.03 -0.04 -0.04 -0.29 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