Gaussian 09 GINC-KIMIK2032 CBGUSER 000242018 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.18729999999988 0 1 AuxInfo=1/0/N:12,13,9,10,7,11,16,17,18,19,14,5,15,8,6,4,3,1,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:31N2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s1;s5;s6;s7s8;s9;s10s12;s3s8;s2;s15;s15;s4s16;s4s17;s7;s9;s10;s11;s12;s13;s14;s2;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19847.inp" -scrdir="/scratch/" chk=000242018.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 000242018 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 19 6 8 3 15 27 14 18 19 6 7 9 10 11 20 11 14 12 21 13 22 23 13 24 25 26 16 17 18 28 19 29 30 31 1.3898 1.3348 1.3553 1.4235 1.0248 1.3091 1.3579 1.3628 1.424 1.43 1.4281 1.4347 1.3697 1.0905 1.4446 1.4806 1.3727 1.089 1.371 1.0916 1.0867 1.4276 1.0892 1.0901 1.0996 1.4105 1.4083 1.4021 1.0841 1.3981 1.0924 1.0969 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 15 2 18 6 6 7 1 1 5 5 5 11 1 1 11 5 5 12 6 6 13 7 7 8 9 9 13 10 10 12 3 3 8 2 2 16 15 15 18 15 15 19 4 4 16 4 4 17 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 15 27 27 14 19 7 9 9 5 10 10 11 20 20 11 14 14 12 21 21 13 22 22 8 23 23 13 24 24 12 25 25 8 26 26 16 17 17 18 28 28 19 29 29 16 30 30 17 31 31 118.7235 118.3646 123.1196 118.5158 119.1404 117.7888 117.732 119.0685 123.1994 122.0659 118.217 119.7171 119.8946 118.9469 121.1585 122.3732 120.6735 116.9534 120.175 118.7574 121.0676 119.6092 118.1536 122.2372 119.2108 121.2721 119.517 120.6456 120.8292 118.5251 120.7845 120.6798 118.5356 120.2233 125.5874 114.1892 117.6115 122.7988 119.5897 117.9229 121.9583 120.1188 118.125 120.6692 121.2058 123.3287 115.9745 120.6968 123.245 115.8104 120.9446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 15 27 3 3 27 27 2 2 19 19 18 18 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 5 5 20 20 1 1 14 14 1 1 11 11 5 5 21 21 6 6 22 22 9 9 24 24 2 2 17 17 2 2 16 16 15 15 28 28 15 15 29 29 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 6 6 8 8 3 3 15 15 15 15 14 14 18 18 19 19 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 10 11 14 14 14 16 17 16 17 8 26 16 30 17 31 1 10 1 10 11 20 11 20 12 21 12 21 13 22 13 22 8 23 8 23 7 23 7 23 3 26 3 26 13 24 13 24 12 25 12 25 10 25 10 25 18 28 18 28 19 29 19 29 4 30 4 30 4 31 4 31 0.0005 180.0 -0.0005 179.999 -179.9885 -0.0232 179.9881 -0.0174 0.0212 -179.9844 179.9982 0.0081 0.0005 179.9996 -0.0009 -179.9992 -0.0002 -179.9997 179.9997 0.0002 0.0 -179.9998 -179.9999 0.0003 -0.0002 179.9998 179.9997 -0.0002 -179.9997 0.0003 -0.0002 179.9998 -0.0001 179.9999 179.9998 -0.0002 0.0003 -179.9996 -179.9993 0.0008 0.0028 179.994 -179.9976 -0.0065 0.0003 -179.9998 -179.9998 0.0001 0.0002 -180.0 -179.9998 0.0 -0.0003 179.9999 179.9998 0.0 179.9927 -0.006 -0.0019 179.9994 -179.9929 0.0061 0.0014 -179.9996 0.0009 -179.9982 179.9997 0.0006 0.0 179.9981 -179.999 -0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 7981 LenP2D= 26050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.34D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01022 0.01381 0.01556 0.01558 0.01685 0.01696 0.01703 0.01738 0.01789 0.01876 0.01886 0.01931 0.01941 0.01980 0.01980 0.02006 0.02048 0.02079 0.02080 0.02093 0.02116 0.02131 0.02136 0.02169 0.02182 0.02236 0.02280 0.02894 0.13154 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16038 0.16089 0.19945 0.22000 0.22040 0.22121 0.22392 0.22695 0.22830 0.23156 0.24260 0.24661 0.24809 0.25027 0.25080 0.30011 0.33166 0.33832 0.33992 0.34026 0.34552 0.34635 0.34770 0.34812 0.34917 0.34956 0.35232 0.35532 0.35658 0.38579 0.38891 0.39327 0.40417 0.41276 0.41359 0.42315 0.42374 0.43612 0.44488 0.44909 0.46212 0.48598 0.49944 0.50691 0.50871 0.52450 0.54764 0.57021 0.68841 RFO step: Lambda=-3.06138045D-06. 1 2 0.00069164 0.00000074 0.00000020 0.00000001 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 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 2.61573 2.56388 2.58350 2.65339 1.95095 2.49221 2.58449 2.59062 2.74516 2.70925 2.70302 2.70936 2.62987 2.07158 2.73051 2.77612 2.64180 2.07306 2.64010 2.06775 2.07087 2.70757 2.07027 2.07040 2.09694 2.68430 2.68486 2.66427 2.07255 2.66183 2.06321 2.07133 2.07110 2.06009 2.10492 2.11233 2.06593 2.06048 2.02729 2.04619 2.08523 2.15176 2.14653 2.06149 2.07517 2.08584 2.08785 2.10950 2.13929 2.09453 2.04937 2.10019 2.07964 2.10336 2.10120 2.05063 2.13135 2.08842 2.10993 2.08483 2.09970 2.09766 2.08583 2.10488 2.09451 2.08380 2.13911 2.12516 2.01892 2.08887 2.12461 2.06970 2.06867 2.11801 2.09651 2.06072 2.09369 2.12878 2.16607 2.02195 2.09517 2.17392 2.01705 2.09221 0.00000 3.14159 0.00000 -3.14159 3.14158 0.00000 -3.14158 0.00002 0.00000 -3.14159 -3.14156 -0.00001 0.00000 3.14159 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00004 -3.14159 3.14156 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00013 0.00018 0.00000 0.00002 -0.00017 -0.00028 -0.00023 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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 0.00000 0.00000 2.61542 2.56435 2.58380 2.65339 1.95054 2.49203 2.58406 2.59066 2.74520 2.70897 2.70329 2.70986 2.62956 2.07146 2.73006 2.77634 2.64124 2.07285 2.63954 2.06767 2.07066 2.70765 2.07013 2.07027 2.09668 2.68433 2.68429 2.66425 2.07217 2.66142 2.06340 2.07139 2.07108 2.06065 2.10327 2.11325 2.06667 2.05823 2.02754 2.04575 2.08512 2.15231 2.14646 2.06177 2.07495 2.08630 2.08793 2.10895 2.13852 2.09437 2.05030 2.10042 2.07982 2.10295 2.10126 2.05106 2.13086 2.08869 2.10954 2.08495 2.09957 2.09738 2.08624 2.10505 2.09413 2.08401 2.13849 2.12616 2.01854 2.08860 2.12501 2.06958 2.06879 2.11814 2.09625 2.06096 2.09381 2.12842 2.16579 2.02167 2.09572 2.17372 2.01670 2.09277 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14157 0.00001 0.00000 -3.14159 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14156 -3.14159 -0.00003 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000688 0.000107 0.002437 0.000692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.747070e-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 1 1 2 2 2 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 19 6 8 3 15 27 14 18 19 6 7 9 10 11 20 11 14 12 21 13 22 23 13 24 25 26 16 17 18 28 19 29 30 31 1.3842 1.3567 1.3671 1.4041 1.0324 1.3188 1.3677 1.3709 1.4527 1.4337 1.4304 1.4337 1.3917 1.0962 1.4449 1.4691 1.398 1.097 1.3971 1.0942 1.0959 1.4328 1.0955 1.0956 1.1097 1.4205 1.4208 1.4099 1.0967 1.4086 1.0918 1.0961 1.096 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 6 3 3 15 2 18 6 6 7 1 1 5 5 5 11 1 1 11 5 5 12 6 6 13 7 7 8 9 9 13 10 10 12 3 3 8 2 2 16 15 15 18 15 15 19 4 4 16 4 4 17 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 15 27 27 14 19 7 9 9 5 10 10 11 20 20 11 14 14 12 21 21 13 22 22 8 23 23 13 24 24 12 25 25 8 26 26 16 17 17 18 28 28 19 29 29 16 30 30 17 31 31 118.0347 120.6033 121.0278 118.3689 118.0566 116.1553 117.2382 119.475 123.2868 122.987 118.1145 118.8985 119.5099 119.6249 120.8652 122.5724 120.0076 117.42 120.3322 119.1543 120.5135 120.3901 117.4925 122.1174 119.6578 120.89 119.4522 120.3037 120.1871 119.5092 120.6006 120.0067 119.3928 122.5617 121.7624 115.6759 119.6836 121.7313 118.5851 118.5259 121.3532 120.1209 118.0705 119.9594 121.97 124.1065 115.8492 120.0442 124.5566 115.5686 119.8748 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 8 6 6 15 27 3 3 27 27 2 2 19 19 18 18 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 5 5 20 20 1 1 14 14 1 1 11 11 5 5 21 21 6 6 22 22 9 9 24 24 2 2 17 17 2 2 16 16 15 15 28 28 15 15 29 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 6 6 8 8 3 3 15 15 15 15 14 14 18 18 19 19 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 10 11 14 14 14 16 17 16 17 8 26 16 30 17 31 1 10 1 10 11 20 11 20 12 21 12 21 13 22 13 22 8 23 8 23 7 23 7 23 3 26 3 26 13 24 13 24 12 25 12 25 10 25 10 25 18 28 18 28 19 29 19 29 4 30 4 30 4 31 4 -0.0001 -180.0001 0.0001 180.0002 -180.0006 0.0001 -179.9992 0.001 0.0001 180.0003 180.0017 -0.0008 0.0 -180.0001 0.0001 -180.0 0.0001 -180.0 180.0 0.0 0.0 -180.0 -180.0 0.0 0.0 -180.0 180.0 0.0 -180.0 0.0 0.0 -180.0 0.0001 180.0 180.0001 0.0 -0.0001 -180.0 -180.0002 -0.0001 -0.0021 180.0003 -180.002 0.0004 0.0 -180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 -180.0 0.0 -179.9997 0.0003 0.0001 -179.9999 179.9999 -0.0002 0.0 179.9999 -0.0002 180.0 179.9999 0.0 -0.0002 180.0 -180.0001 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18729999999988 AuxInfo=1/0/N:12,13,9,10,7,11,16,17,18,19,14,5,15,8,6,4,3,1,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:31N2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s1;s5;s6;s7s8;s9;s10s12;s3s8;s2;s15;s15;s4s16;s4s17;s7;s9;s10;s11;s12;s13;s14;s2;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.175821 0.000000 2.820604 1.355294 0.000000 7.304007 4.233452 5.050840 0.000000 2.461824 6.399688 5.083226 9.764762 0.000000 1.389824 5.564626 4.209682 8.561845 1.423953 0.000000 2.828588 6.036412 4.842089 9.811700 1.429972 2.442849 0.000000 1.334828 3.665359 2.420218 7.394569 2.787521 2.344462 2.427828 0.000000 3.747075 7.801472 6.471092 11.014776 1.428146 2.458318 2.514132 4.213655 0.000000 2.423911 6.405857 5.076809 8.806137 2.472097 1.434656 3.761875 3.642818 2.829011 0.000000 2.435885 4.790135 3.695867 8.740044 2.423518 2.776233 1.369738 1.444592 3.749046 4.210855 0.000000 4.199927 8.375195 7.020233 11.173476 2.427925 2.810571 3.754537 5.001709 1.372733 2.433339 4.850846 0.000000 3.675372 7.753439 6.414056 10.135717 2.818273 2.425179 4.247034 4.768603 2.433161 1.370996 5.036969 1.427599 0.000000 2.447541 2.297523 1.309134 6.327368 4.267070 3.717312 3.752133 1.480617 5.693932 4.871029 2.493599 6.454590 6.103771 0.000000 5.020223 1.423461 2.386655 2.810955 7.405141 6.386827 7.228740 4.805531 8.756534 6.985384 6.059077 9.160799 8.356331 3.586722 0.000000 6.389867 2.424223 3.656458 2.429423 8.733793 7.767332 8.452376 6.057816 10.106846 8.395256 7.214307 10.553864 9.766126 4.721644 1.410497 0.000000 4.875968 2.486230 2.830209 2.429208 7.337415 6.136777 7.434515 5.041858 8.587231 6.451884 6.433539 8.781718 7.803502 4.139295 1.408295 2.436083 0.000000 7.372177 3.699574 4.796189 1.357893 9.789758 8.711978 9.637996 7.215458 11.119016 9.166862 8.453290 11.440238 10.529433 5.966467 2.409930 1.402141 2.762528 0.000000 6.164775 3.736240 4.225447 1.362798 8.621325 7.360545 8.796050 6.421779 9.818830 7.510259 7.824140 9.902510 8.823440 5.534461 2.407145 2.763852 1.398117 2.329502 0.000000 3.919002 6.936569 5.808975 10.824634 2.177917 3.430863 1.090452 3.431875 2.750300 4.643631 2.147301 4.114006 4.896776 4.639238 8.187594 9.360786 8.470083 10.589156 9.842626 0.000000 4.627922 8.525271 7.230059 11.931502 2.173045 3.439081 2.745742 4.868199 1.089037 3.918033 4.105763 2.147869 3.429074 6.322046 9.570503 10.886082 9.502822 11.960139 10.770751 2.531324 0.000000 2.619975 6.108651 4.853921 8.036602 3.447900 2.174284 4.615756 3.951107 3.920284 1.091550 4.818235 3.438715 2.160478 4.936652 6.478502 7.881840 5.765302 8.521452 6.705702 5.576250 5.009243 0.000000 3.399825 4.845699 3.983466 8.992021 3.421507 3.861942 2.145333 2.194223 4.652970 5.296332 1.086697 5.839535 6.108398 2.677369 6.217189 7.225851 6.810043 8.543688 8.207246 2.498057 4.836305 5.876222 0.000000 5.288301 9.463886 8.108812 12.198520 3.424071 3.899324 4.654163 6.074600 2.145482 3.402436 5.837121 1.089155 2.170102 7.534536 10.236456 11.632770 9.822161 12.500118 10.910946 4.837766 2.492902 4.320679 6.782847 0.000000 4.564142 8.499361 7.189133 10.515729 3.907903 3.423774 5.337000 5.742183 3.403854 2.143146 6.104441 2.170988 1.090099 7.011642 8.968396 10.375897 8.272473 11.030358 9.171772 5.967277 4.309763 2.509509 7.181434 2.468465 0.000000 3.383885 2.625026 2.144403 6.851313 4.795595 4.520558 3.969109 2.176149 6.208851 5.786359 2.601584 7.127303 6.944038 1.099617 4.041388 4.939747 4.867565 6.286547 6.229358 4.664507 6.685001 5.955880 2.315230 8.182412 7.906076 0.000000 4.806388 1.024794 2.098756 4.783731 6.832613 6.169031 6.263867 4.045203 8.257686 7.146033 4.934453 8.959923 8.462501 2.568589 2.114064 2.590100 3.391567 3.984573 4.520971 7.058900 8.885568 6.952487 4.760011 10.046954 9.272069 2.444821 0.000000 6.832621 2.666040 4.015362 3.397463 9.056686 8.222440 8.607463 6.297403 10.464010 8.992672 7.300949 11.032101 10.355278 4.862399 2.187163 1.084148 3.432152 2.160315 3.847257 9.436797 11.165601 8.580770 7.149717 12.119812 11.039793 4.835141 2.391383 0.000000 4.004121 2.748608 2.534585 3.413566 6.453531 5.185795 6.699057 4.392224 7.644112 5.398921 5.828904 7.760109 6.739912 3.773017 2.178529 3.431944 1.092377 3.854679 2.174999 7.765555 8.597644 4.680577 6.353958 8.786157 7.185300 4.678639 3.762831 4.349109 0.000000 8.423237 4.596829 5.780907 2.086111 10.821338 9.774922 10.607882 8.198309 12.166585 10.257621 9.385632 12.517786 11.621708 6.892048 3.416454 2.177060 3.858723 1.096930 3.304974 11.530687 12.986898 9.618304 9.399065 13.581450 12.127263 7.104220 4.707393 2.506144 4.950540 0.000000 6.461000 4.652655 4.923160 2.088856 8.869414 7.531716 9.209939 6.920544 9.968737 7.471135 8.356346 9.900584 8.719244 6.217293 3.415084 3.860248 2.176327 3.303154 1.097258 10.283089 10.970646 6.562175 8.850323 10.859975 8.939560 7.017286 5.509860 4.943021 2.528322 4.169660 0.000000 1.0443809 0.1413636 0.1245104 -9.95303 -9.94375 -9.94272 -9.93383 -9.93128 -9.92549 -9.92496 -9.91962 -9.91583 -9.91369 -9.91273 -9.91184 -9.90718 -9.90652 -0.96190 -0.87516 -0.86193 -0.80291 -0.78225 -0.74362 -0.71865 -0.69637 -0.69046 -0.68099 -0.62679 -0.59049 -0.58242 -0.56654 -0.55347 -0.54990 -0.50700 -0.49888 -0.47563 -0.47024 -0.44158 -0.42886 -0.42772 -0.41367 -0.40085 -0.40070 -0.39416 -0.38524 -0.38482 -0.37732 -0.37578 -0.36234 -0.34865 -0.32368 -0.32070 -0.31959 -0.31401 -0.28339 -0.27579 -0.24418 -0.24183 -0.23961 -0.21907 -0.20033 -0.19226 -0.19171 -0.09955 -0.06684 -0.04682 -0.03928 -0.02849 -0.00788 0.03704 0.05170 0.08393 0.09462 0.09973 0.10120 0.10603 0.11515 0.12829 0.13215 0.13547 0.14362 0.14726 0.14931 0.15461 0.17131 0.18059 0.18405 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8.734248 7.089302 12.252551 11.201130 4.749819 2.433978 0.000000 4.157187 2.715851 2.532348 3.444580 6.646025 5.365937 6.851155 4.494490 7.855398 5.621135 5.924066 8.001850 6.990166 3.795646 2.181725 3.436532 1.091806 3.865199 2.191960 7.913345 8.809662 4.909383 6.418500 9.043814 7.431589 4.650346 3.739811 4.363642 0.000000 8.545630 4.613019 5.820553 2.092634 10.942638 9.907351 10.672476 8.254021 12.305961 10.451620 9.400854 12.711121 11.845081 6.915709 3.432195 2.176372 3.869314 1.096098 3.304035 11.569677 13.113871 9.839978 9.364411 13.790400 12.366796 7.024781 4.739175 2.509030 4.960757 0.000000 6.626408 4.632029 4.933230 2.092232 9.089672 7.742452 9.374331 7.026827 10.221947 7.750190 8.453389 10.200268 9.037691 6.243288 3.426063 3.858782 2.173289 3.301291 1.095978 10.442028 11.220515 6.859749 8.907154 11.186281 9.271486 6.976413 5.504281 4.954185 2.532692 4.175853 0.000000 1.0791679 0.1361075 0.1208639 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 7937 LenP2D= 25837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.61D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -796.472199437397 -796.509344309058 -0.037144871661 -796.615623218210 -0.106278909152 -796.338588890443 0.277034327767 -796.680132067454 -0.341543177010 -796.700859408506 -0.020727341052 -796.702310450500 -0.001451041994 -796.702551920079 -0.000241469578 -796.702559288040 -0.000007367961 -796.702560888670 -0.000001600631 -796.702516004241 0.000044884430 -796.702515990884 0.000000013356 -796.702516159624 -0.000000168740 -796.702516254102 -0.000000094478 -796.702516265950 -0.000000011848 -796.702516266450 -0.000000000499 -796.702516266498 -0.000000000048 -796.702516266524 -0.000000000026 -796.702516267 18 7.933378404270e+02 -4.243800067345e+03 1.458277559855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42785974e+00 1.89019555e+00 3.23660723e-04 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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002555468 -0.018576308 -0.000001945 -0.012089013 -0.019021672 0.000017196 -0.000183971 0.000998447 -0.000010287 -0.009823699 -0.009742273 -0.000000085 0.010824794 0.005645397 0.000000528 -0.018447159 -0.006333230 -0.000000104 0.015721667 -0.002328268 0.000000825 -0.006584368 0.016755861 -0.000002796 -0.003330195 0.017041313 0.000000689 -0.018396155 0.007442616 -0.000001064 -0.014199509 0.000917421 -0.000000651 0.006491496 -0.016213642 -0.000000759 0.016496911 -0.009032472 0.000001003 0.018068384 -0.006730401 0.000012459 0.009451332 0.021046341 -0.000008950 -0.003030178 -0.003821286 -0.000000078 0.012617031 -0.004790794 -0.000002242 -0.004489647 0.000751697 0.000001687 -0.004606772 -0.002415516 -0.000000350 0.002775222 0.002950485 0.000000498 0.004370397 0.003151649 0.000000551 -0.001959123 0.000028135 -0.000000197 -0.001564813 0.005903056 -0.000000073 0.004499864 -0.000511810 0.000000214 -0.000012600 -0.003894055 -0.000000204 -0.005859105 0.004493900 -0.000004020 0.000036672 0.005031550 -0.000004017 -0.000829168 0.008140852 0.000000139 0.000435449 0.001775887 0.000000010 0.000527604 0.000120950 0.000000691 0.000533183 0.001216173 0.000001334 0.021046341 0.007439297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -796.707268665670 -796.707326317236 -0.000057651565 -796.707300589966 0.000025727269 -796.707334067404 -0.000033477438 -796.707316386545 0.000017680859 -796.707316339886 0.000000046659 -796.707316593884 -0.000000253998 -796.707316677786 -0.000000083901 -796.707316717833 -0.000000040047 -796.707316718090 -0.000000000257 -796.707316718290 -0.000000000200 -796.707316718312 -0.000000000022 -796.707316718308 0.000000000003 -796.707316718 13 7.928294248248e+02 -4.224379760819e+03 1.448816131103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.078424 -14.055152 -13.998816 -13.988538 -9.970214 -9.958000 -9.947851 -9.947776 -9.934794 -9.931504 -9.930759 -9.930343 -9.925434 -9.919009 -9.918685 -9.918502 -9.917515 -9.910612 -9.908325 -0.960477 -0.872753 -0.857237 -0.804747 -0.778120 -0.742755 -0.716887 -0.692368 -0.689535 -0.678007 -0.627703 -0.589663 -0.582836 -0.566499 -0.551207 -0.548059 -0.506680 -0.497641 -0.478165 -0.469111 -0.440634 -0.428737 -0.424574 -0.412828 -0.401543 -0.400899 -0.394259 -0.384271 -0.382108 -0.376575 -0.375917 -0.365583 -0.345764 -0.322886 -0.321182 -0.318462 -0.315821 -0.283513 -0.277011 -0.246059 -0.241754 -0.237547 -0.217822 -0.205205 -0.196272 -0.191969 -0.105296 -0.072037 -0.047177 -0.041457 -0.030786 -0.012248 0.034869 0.045430 0.077594 0.091298 0.097808 0.100344 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1.329388 1.386933 1.428155 1.459799 1.473581 1.490158 1.553333 22.267735 22.294299 22.439026 22.503148 22.521547 22.548257 22.561160 22.564904 22.628811 22.657535 22.666591 22.676522 22.705243 22.742396 22.764007 31.445419 31.512186 31.535443 31.563718 22.045080 22.046372 22.045452 22.046889 15.956859 15.955082 15.953679 15.953568 15.956051 15.955767 15.954198 15.953642 15.954321 15.954528 15.954430 15.956033 15.955949 15.954200 15.954140 2.033712 1.802303 1.812655 1.907264 1.604912 1.650271 1.762537 1.670369 1.750521 1.667110 1.667745 1.514698 1.579595 1.724799 1.501360 1.574026 1.384543 1.354481 1.571571 1.165081 1.301710 1.389835 1.501366 1.374096 1.391870 1.275305 1.359547 1.485592 1.206164 1.411424 1.036217 1.387996 1.138878 1.466820 1.419755 1.121917 1.459348 1.161557 1.346947 1.858686 1.255929 1.169490 1.261700 1.914508 1.885486 1.626774 1.660394 1.527321 1.423329 1.662027 1.626376 1.650339 1.346210 1.704991 1.650197 1.875931 1.267073 1.229746 1.322098 1.411386 1.859054 1.164760 1.283685 1.459845 1.637620 1.272709 1.323015 1.427397 1.852602 1.663965 1.452108 1.188674 1.210347 1.099697 1.238088 1.253481 1.393622 1.329151 1.287063 1.335884 2.156438 1.353590 1.351383 0.852253 1.402627 1.980499 1.653920 1.387453 1.926657 1.319627 1.957491 1.432012 1.873927 1.959314 1.912515 1.777311 1.374972 1.917735 1.471630 1.648832 1.685266 1.865495 1.495924 1.554920 2.203171 2.222978 1.506419 2.230753 2.217868 1.491649 2.450326 1.515872 2.248336 2.359670 1.518315 2.372025 2.117649 2.772014 2.401013 1.530064 2.431624 2.599796 2.219136 1.978253 2.519429 2.305356 1.929095 2.776288 2.893152 2.245371 3.149808 2.303316 2.071629 2.373356 2.833021 2.099317 2.087878 2.541775 2.237599 2.088440 2.156516 2.705030 2.466387 2.472653 2.605313 2.705501 2.658916 2.945072 2.870988 2.826163 2.849745 2.887280 2.696558 2.882887 2.838542 2.927808 2.745765 2.835912 2.760546 2.700015 2.700054 2.667931 2.738349 2.919213 2.699900 2.613802 2.755514 2.991030 2.745387 2.707678 3.009552 3.505212 3.703175 3.274783 3.844216 3.938517 57.412714 57.409965 57.413013 57.409123 57.405838 57.400321 57.405176 57.404538 57.397542 57.397479 57.396432 57.398539 57.384656 57.391332 57.378694 80.093564 80.059638 80.057219 80.065296 7.928294248248D+02 PT946.900S 2018-01-18T19:07:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.000585 -0.426324 0.097884 -0.018791 0.410670 -0.089397 -0.308847 0.140132 -0.388800 -0.318864 -0.326563 -0.249511 -0.218227 -0.439142 0.490050 -0.362359 -0.293276 -0.309287 -0.323212 0.246313 0.237385 0.269476 0.227306 0.233778 0.236189 0.217060 0.273328 0.227157 0.286798 0.238114 0.241545 0.00000 -9.95800 -9.94785 -9.94778 -9.93479 -9.93150 -9.93076 -9.93034 -9.92543 -9.91901 -9.91868 -9.91850 -9.91752 -9.91061 -9.90832 -0.96048 -0.87275 -0.85724 -0.80475 -0.77812 -0.74276 -0.71689 -0.69237 -0.68954 -0.67801 -0.62770 -0.58966 -0.58284 -0.56650 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15976 0.83025 0.88827 0.77169 1.03890 1.04399 0.83410 0.08916 0.08156 0.27314 1.15914 0.83109 0.82709 0.74951 0.92017 0.97822 1.19967 0.10101 0.19011 0.45930 1.15988 0.83011 0.90358 0.76755 0.84707 1.17441 0.84706 -0.08610 0.22098 0.25274 1.15981 0.83031 0.89388 0.74646 1.07206 1.00462 0.83315 0.15267 0.04087 0.29337 1.17435 0.81390 0.75843 0.40805 0.92167 0.91657 0.77277 -0.21629 -0.17739 0.21135 1.17439 0.81383 0.76540 0.40991 0.86570 0.93727 0.77475 0.13725 -0.01030 0.21989 1.17440 0.81400 0.75587 0.54684 0.94286 0.92755 0.73644 0.10480 0.07438 0.23417 1.17440 0.81400 0.77181 0.35623 0.91879 0.88102 0.77409 -0.03584 -0.03139 0.20634 1.17438 0.81405 0.75302 0.55067 0.91810 0.93519 0.76072 0.10286 0.12874 0.24971 1.17441 0.81401 0.75724 0.54291 0.94243 0.92024 0.74392 0.05494 0.13551 0.22845 1.17437 0.81407 0.75352 0.52249 0.92359 0.92991 0.76446 0.03030 0.15380 0.25836 1.17442 0.81414 0.75525 0.53812 0.93652 0.91662 0.74882 0.13403 -0.01490 0.24435 1.17443 0.81415 0.75679 0.53685 0.91567 0.93898 0.74615 -0.03584 0.12726 0.24654 1.17431 0.81413 0.76135 0.52335 0.89666 0.90343 0.81641 0.06173 0.22335 0.25079 1.17442 0.81417 0.77527 0.24868 0.87231 0.91117 0.78592 -0.10921 -0.14580 0.19172 1.17432 0.81416 0.74623 0.53359 0.90191 0.93189 0.80468 -0.00410 0.17739 0.27240 1.17433 0.81413 0.75143 0.53762 0.96115 0.89217 0.78117 0.12432 0.02100 0.23981 1.17445 0.81419 0.77012 0.48156 0.95805 0.87067 0.74791 0.15139 0.11272 0.22355 1.17445 0.81415 0.76840 0.50266 0.87117 0.96127 0.74213 0.11118 0.14356 0.22968 0.51480 0.24070 0.51499 0.25089 0.51174 0.22083 0.51430 0.26184 0.51551 0.25341 0.51517 0.25160 0.51441 0.27942 0.49381 0.23427 0.51262 0.26711 0.50725 0.20782 0.51655 0.24581 0.51625 0.24422 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.010827 -0.415309 0.082705 -0.027211 0.416587 -0.088074 -0.311317 0.170550 -0.387442 -0.314040 -0.324870 -0.247366 -0.220983 -0.425529 0.481358 -0.352460 -0.297141 -0.304617 -0.318666 0.244497 0.234125 0.267427 0.223861 0.231078 0.233229 0.206161 0.271921 0.220266 0.284923 0.237634 0.239531 0.00000 1.58836961e+00 1.91457423e+00 8.15562376e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0372 4.8664 0.0002 6.3230 -111.4110 -90.5552 -117.2075 -17.1924 -0.0008 0.0012 -5.0198 15.8360 -10.8162 -17.1924 -0.0008 0.0012 266.8456 11.6868 -0.0260 23.3894 102.4086 -0.0029 -3.5222 0.1671 -0.0058 0.0009 -10269.3974 -1205.5565 -126.6447 -719.2828 -0.0605 -48.1494 -0.0186 -0.0378 -0.0332 -1779.9243 -1846.4161 -281.8871 -0.0021 -0.0148 16.1361 0 -796.7073167 3.943E-9 2.022E-4 -3.7320897,11.7737047,-8.041615,-12.782138,-0.0006072,0.0009104 C01 [X(C15H12N4)] 1.5883696 1.9145742 0.0000816 @ 0.000294435 -0.000105174 0.000000320 0.000027051 0.000926058 0.000000050 0.000306543 -0.000661072 0.000000301 0.000037343 0.000269235 -0.000000012 -0.000026760 0.000189369 0.000000089 -0.000188440 0.000196791 -0.000000255 -0.000223261 -0.000108426 -0.000000151 -0.000050896 0.000338744 0.000001014 0.000165903 -0.000338518 0.000000048 0.000278154 -0.000261413 -0.000000061 0.000138566 -0.000158030 0.000000229 0.000088000 0.000278057 -0.000000012 -0.000325668 0.000042483 0.000000050 -0.000754446 0.000237706 -0.000002721 0.000225659 -0.000570321 0.000000425 0.000074586 0.000120942 0.000000139 -0.000305610 0.000330660 -0.000000243 -0.000040885 -0.000128091 -0.000000293 0.000258122 -0.000041066 0.000000222 -0.000058016 0.000002387 -0.000000034 -0.000025823 -0.000067630 -0.000000002 0.000063045 -0.000030942 0.000000003 0.000052841 -0.000055173 0.000000008 -0.000031161 0.000055444 0.000000005 -0.000039748 0.000035275 0.000000015 0.000139922 -0.000064569 0.000000784 -0.000007256 -0.000178996 -0.000000029 -0.000009977 -0.000135623 0.000000047 0.000044433 -0.000065489 0.000000025 -0.000038404 -0.000051307 0.000000078 -0.000068249 -0.000001310 -0.000000042 236.18729999999988 AuxInfo=1/0/N:12,13,9,10,7,11,16,17,18,19,14,5,15,8,6,4,3,1,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:31N2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s1;s5;s6;s7s8;s9;s10s12;s3s8;s2;s15;s15;s4s16;s4s17;s7;s9;s10;s11;s12;s13;s14;s2;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000242018 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H12N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.18729999999988 0 1 AuxInfo=1/0/N:12,13,9,10,7,11,16,17,18,19,14,5,15,8,6,4,3,1,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:31N2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s1;s5;s6;s7s8;s9;s10s12;s3s8;s2;s15;s15;s4s16;s4s17;s7;s9;s10;s11;s12;s13;s14;s2;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18283.inp" -scrdir="/scratch/" chk=000242018-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 000242018 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000929 0.000200 0.014483 0.004653 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.570973e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1186.0269094344 214 504 214 65 65 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 31 31 31 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 0 236.18729999999988 AuxInfo=1/0/N:12,13,9,10,7,11,16,17,18,19,14,5,15,8,6,4,3,1,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:31N2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s1;s5;s6;s7s8;s9;s10s12;s3s8;s2;s15;s15;s4s16;s4s17;s7;s9;s10;s11;s12;s13;s14;s2;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.223743 0.000000 2.858088 1.367128 0.000000 7.476933 4.261372 5.108407 0.000000 2.493141 6.450454 5.138447 9.962387 0.000000 1.384182 5.605003 4.240776 8.759041 1.452678 0.000000 2.864731 6.067587 4.891727 9.955191 1.433676 2.464172 0.000000 1.356745 3.681351 2.445993 7.505962 2.812847 2.349903 2.452461 0.000000 3.776099 7.857068 6.528630 11.236215 1.430379 2.490194 2.520392 4.240985 0.000000 2.417007 6.467800 5.116144 9.064334 2.485735 1.433732 3.774922 3.652181 2.849368 0.000000 2.457512 4.788456 3.717734 8.825923 2.440848 2.785216 1.391670 1.444922 3.771905 4.218948 0.000000 4.235147 8.456523 7.092515 11.442737 2.453570 2.851746 3.785441 5.045399 1.397978 2.458181 4.893260 0.000000 3.699319 7.840282 6.480957 10.427291 2.843297 2.456429 4.275663 4.805695 2.455315 1.397082 5.071047 1.432783 0.000000 2.447956 2.303123 1.318818 6.383744 4.281058 3.706514 3.770078 1.469058 5.709852 4.864816 2.490172 6.484661 6.125964 0.000000 5.122047 1.404113 2.407296 2.857452 7.511090 6.492698 7.294255 4.852928 8.874836 7.133192 6.078574 9.317453 8.529913 3.595872 0.000000 6.496941 2.442265 3.697516 2.453698 8.835921 7.875891 8.508949 6.106653 10.221253 8.551196 7.226810 10.712591 9.947518 4.745080 1.420470 0.000000 5.018932 2.467492 2.847515 2.460503 7.507687 6.299835 7.561958 5.131566 8.775718 6.661153 6.506787 9.006232 8.041599 4.165833 1.420767 2.442856 0.000000 7.504382 3.718011 4.840005 1.367652 9.927726 8.855795 9.723793 7.285348 11.274844 9.367422 8.488800 11.644844 10.759254 5.998953 2.432746 1.409871 2.773562 0.000000 6.330443 3.728749 4.253442 1.370896 8.823275 7.557628 8.945118 6.526978 10.046692 7.768132 7.911873 10.175060 9.115292 5.570559 2.426128 2.763234 1.408579 2.324385 0.000000 3.960965 6.957206 5.855860 10.952669 2.193388 3.465524 1.096235 3.456713 2.771255 4.671201 2.168825 4.160225 4.939439 4.657354 8.237236 9.395484 8.588130 10.653770 9.981378 0.000000 4.670930 8.584664 7.298095 12.146056 2.185931 3.481459 2.762133 4.907943 1.097017 3.946382 4.142968 2.171436 3.454405 6.352134 9.684895 10.992672 9.689499 12.106826 10.994044 2.559931 0.000000 2.603183 6.175033 4.886122 8.315778 3.464490 2.168247 4.630439 3.955676 3.943264 1.094207 4.822710 3.464079 2.185088 4.924612 6.641658 8.058605 5.986874 8.745426 6.982259 5.604000 5.040239 0.000000 3.430248 4.825775 4.001240 9.033301 3.444686 3.879971 2.168771 2.201327 4.681729 5.313585 1.095859 5.889866 6.151188 2.683165 6.200719 7.196273 6.848726 8.533626 8.253713 2.516664 4.877988 5.889472 0.000000 5.330261 9.552033 8.187873 12.488089 3.448835 3.947158 4.682030 6.122104 2.166735 3.442344 5.880388 1.095538 2.190751 7.569202 10.404380 11.802562 10.062543 12.720283 11.204815 4.878540 2.505843 4.363789 6.832733 0.000000 4.579213 8.582634 7.246390 10.819484 3.938796 3.450642 5.371273 5.775103 3.439868 2.164063 6.139323 2.189543 1.095610 7.027065 9.145578 10.565336 8.512142 11.272256 9.473396 6.019007 4.350227 2.526835 7.225639 2.510123 0.000000 3.411579 2.559507 2.123984 6.819267 4.841307 4.540874 4.019996 2.191365 6.258193 5.806908 2.630463 7.191061 6.995666 1.109654 3.962069 4.863650 4.824100 6.221644 6.188492 4.713623 6.750095 5.965647 2.346539 8.249835 7.950914 0.000000 4.807555 1.032397 2.095215 4.827038 6.816041 6.154357 6.222357 4.003587 8.244570 7.158710 4.863088 8.979781 8.496263 2.534997 2.101172 2.618413 3.385328 4.018669 4.526723 7.000814 8.871832 6.979347 4.664838 10.070953 9.307889 2.319903 0.000000 6.922960 2.701344 4.064877 3.430466 9.126076 8.305394 8.630494 6.327706 10.541962 9.121922 7.285839 11.157113 10.506861 4.884205 2.200404 1.096748 3.450275 2.177731 3.859126 9.432066 11.232717 8.734249 7.089302 12.252552 11.201130 4.749819 2.433979 0.000000 4.157186 2.715851 2.532348 3.444580 6.646025 5.365936 6.851155 4.494489 7.855397 5.621134 5.924066 8.001849 6.990166 3.795645 2.181724 3.436532 1.091806 3.865199 2.191961 7.913345 8.809662 4.909383 6.418499 9.043813 7.431589 4.650346 3.739811 4.363643 0.000000 8.545630 4.613018 5.820553 2.092634 10.942638 9.907350 10.672477 8.254021 12.305961 10.451620 9.400853 12.711121 11.845081 6.915708 3.432195 2.176371 3.869314 1.096099 3.304035 11.569677 13.113871 9.839978 9.364410 13.790400 12.366796 7.024780 4.739175 2.509030 4.960758 0.000000 6.626409 4.632030 4.933231 2.092231 9.089672 7.742452 9.374332 7.026827 10.221947 7.750190 8.453389 10.200269 9.037691 6.243288 3.426063 3.858782 2.173290 3.301290 1.095978 10.442029 11.220515 6.859749 8.907154 11.186280 9.271486 6.976414 5.504282 4.954186 2.532693 4.175853 0.000000 C15H12N4 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 0 236.18729999999988 AuxInfo=1/0/N:12,13,9,10,7,11,16,17,18,19,14,5,15,8,6,4,3,1,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:31N2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s1s5;s5;s1;s5;s6;s7s8;s9;s10s12;s3s8;s2;s15;s15;s4s16;s4s17;s7;s9;s10;s11;s12;s13;s14;s2;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0791680 0.1361075 0.1208639 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= 9591 NPrTT= 49890 LenC2= 7937 LenP2D= 25837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.61D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -796.488141410646 -796.515302654936 -0.027161244289 -796.617888865497 -0.102586210561 -796.371628609806 0.246260255691 -796.688170553042 -0.316541943236 -796.705234285841 -0.017063732799 -796.706977060946 -0.001742775105 -796.707328271157 -0.000351210211 -796.707339201752 -0.000010930595 -796.707340679431 -0.000001477679 -796.707320124678 0.000020554753 -796.707320017478 0.000000107200 -796.707320331242 -0.000000313764 -796.707320429872 -0.000000098630 -796.707320453039 -0.000000023168 -796.707320453960 -0.000000000921 -796.707320454098 -0.000000000138 -796.707320454140 -0.000000000041 -796.707320454110 0.000000000030 -796.707320454 19 7.928294000648e+02 -4.224379754156e+03 1.448816124203e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604976. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.01D-14 1.04D-09 XBig12= 1.60D+03 3.06D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.01D-14 1.04D-09 XBig12= 2.75D+02 2.78D+00. 93 vectors produced by pass 2 Test12= 1.01D-14 1.04D-09 XBig12= 1.60D+00 1.19D-01. 93 vectors produced by pass 3 Test12= 1.01D-14 1.04D-09 XBig12= 1.83D-03 5.86D-03. 79 vectors produced by pass 4 Test12= 1.01D-14 1.04D-09 XBig12= 4.01D-07 8.17D-05. 17 vectors produced by pass 5 Test12= 1.01D-14 1.04D-09 XBig12= 2.27D-11 5.67D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.04D-09 XBig12= 3.55D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 470 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 438.948 12.905 216.105 -0.002 0.006 72.159 824.421 27.685 489.196 -0.003 0.016 108.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1823.400S 2018-01-18T19:15:23.000+01:00 -14.07842 -14.05515 -13.99881 -13.98854 -9.97021 -9.95800 -9.94785 -9.94778 -9.93479 -9.93150 -9.93076 -9.93034 -9.92543 -9.91901 -9.91868 -9.91850 -9.91752 -9.91061 -9.90832 -0.96048 -0.87275 -0.85724 -0.80475 -0.77812 -0.74276 -0.71689 -0.69237 -0.68954 -0.67801 -0.62770 -0.58966 -0.58284 -0.56650 -0.55121 -0.54806 -0.50668 -0.49764 -0.47817 -0.46911 -0.44063 -0.42874 -0.42457 -0.41283 -0.40154 -0.40090 -0.39426 -0.38427 -0.38211 -0.37658 -0.37592 -0.36558 -0.34576 -0.32289 -0.32118 -0.31846 -0.31582 -0.28351 -0.27701 -0.24606 -0.24175 -0.23755 -0.21782 -0.20520 -0.19627 -0.19197 -0.10530 -0.07204 -0.04718 -0.04146 -0.03079 -0.01225 0.03487 0.04543 0.07759 0.09130 0.09780 0.10034 0.10348 0.11119 0.12041 0.12768 0.13350 0.14109 0.14272 0.15093 0.15500 0.16566 0.17677 0.17922 0.19050 0.20634 0.21111 0.21677 0.22609 0.23390 0.23515 0.24348 0.24920 0.26467 0.26668 0.27460 0.27658 0.27988 0.29935 0.30601 0.31515 0.31909 0.32396 0.32428 0.32755 0.33525 0.33866 0.34285 0.34506 0.35074 0.35373 0.35526 0.36413 0.36881 0.37106 0.37525 0.38316 0.38517 0.39587 0.39868 0.40126 0.41665 0.42235 0.42530 0.43161 0.43372 0.43686 0.44103 0.44551 0.44941 0.46458 0.48150 0.50893 0.51502 0.52601 0.54874 0.56076 0.57605 0.58353 0.59354 0.59374 0.59924 0.61310 0.61910 0.62541 0.63630 0.63714 0.65720 0.66664 0.67722 0.68738 0.68846 0.72843 0.73927 0.76446 0.77694 0.81346 0.84047 0.85682 0.90096 0.91439 0.91546 0.92347 0.92970 0.94128 0.94512 0.96500 0.96998 0.98004 1.00504 1.02987 1.03979 1.08554 1.10043 1.12306 1.13979 1.16337 1.18727 1.19646 1.20009 1.21985 1.28267 1.29205 1.32939 1.38693 1.42816 1.45980 1.47358 1.49016 1.55333 22.26773 22.29430 22.43903 22.50315 22.52155 22.54826 22.56116 22.56490 22.62881 22.65753 22.66659 22.67652 22.70524 22.74240 22.76401 31.44542 31.51219 31.53544 31.56372 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.010819 -0.415313 0.082704 -0.027198 0.416590 -0.088093 -0.311311 0.170559 -0.387450 -0.314039 -0.324874 -0.247369 -0.220982 -0.425529 0.481361 -0.352455 -0.297135 -0.304635 -0.318678 0.244494 0.234129 0.267429 0.223861 0.231082 0.233229 0.206160 0.271922 0.220265 0.284926 0.237635 0.239531 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 18 19 N N N N C C C C C C C C C C C C C C C -0.010819 -0.143391 0.082704 -0.027198 0.416590 -0.088093 -0.066817 0.170559 -0.153320 -0.046610 -0.101013 -0.016287 0.012248 -0.219369 0.481361 -0.132190 -0.012209 -0.066999 -0.079147 0.00000 1.57238290e+00 -1.92771519e+00 -8.19297518e-05 4.38947871e+02 1.29052534e+01 2.16104592e+02 -1.81151520e-03 6.06907454e-03 7.21588184e+01 -0.0010 0.0004 0.0010 5.0625 6.9488 12.6100 30.3400 38.6390 41.0738 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0068 38.5105 41.0013 85.8589 144.8756 169.5432 178.5840 224.1841 226.9624 250.2074 320.8813 343.8391 376.6573 405.4840 419.3531 469.0328 476.9358 516.6532 530.3127 543.1600 566.8511 614.6997 623.0727 636.8984 659.3769 686.6686 736.1591 738.3510 765.1543 768.6738 798.2647 818.6832 837.6714 857.0807 867.7504 884.7263 914.1202 914.8244 949.9444 952.7093 963.8061 977.0757 978.1606 983.9497 997.4303 1016.7285 1046.0068 1073.9547 1103.5786 1114.4100 1150.7046 1167.0545 1210.5659 1213.3253 1243.1920 1252.8687 1283.6752 1297.8389 1308.5302 1331.0770 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