Gaussian 09 GINC-KIMIK2024 CBGUSER 000145637 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.1311 0 1 AuxInfo=1/0/N:8,4,13,11,12,9,10,6,7,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:25NN2C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s3;s2;s3s5;s5;s4;s7;s7;s9;s10;s11s12;s4;s4;s6;s1;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32030.inp" -scrdir="/scratch/" chk=000145637.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145637 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 14 14 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 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 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 (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 1 1 1 2 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 2 3 17 5 4 6 8 14 15 6 7 16 9 10 18 19 20 11 21 12 22 13 23 13 24 25 1.344 1.364 1.0124 1.3376 1.4716 1.3737 1.535 1.0968 1.0968 1.4099 1.4362 1.081 1.3949 1.395 1.0952 1.0944 1.0951 1.395 1.0871 1.3948 1.0875 1.3948 1.0861 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 3 3 3 8 8 14 2 2 6 3 3 5 5 5 9 4 4 4 18 18 19 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 17 17 5 4 6 6 8 14 15 14 15 15 6 7 7 5 16 16 9 10 10 18 19 20 19 20 20 11 21 21 12 22 22 13 23 23 13 24 24 12 25 25 113.8323 118.1766 127.991 103.2513 122.2155 105.8634 131.921 112.9214 110.242 109.5662 108.8622 108.6696 106.3548 112.466 120.731 126.803 104.5869 126.2893 129.1228 120.0013 119.9988 119.9999 110.9825 110.1751 110.9791 108.3034 107.9973 108.3064 119.9917 121.7493 118.256 120.0 121.7225 118.2754 120.0069 120.0134 119.9796 120.0056 120.0205 119.9738 119.9959 119.9957 120.0084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 17 2 2 17 17 1 1 1 1 1 6 6 6 1 1 4 4 3 3 3 14 14 14 15 15 15 2 2 7 7 2 2 6 6 5 5 10 10 5 5 9 9 7 7 21 21 7 7 22 22 9 9 23 23 10 10 24 24 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 3 3 3 3 5 5 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 5 4 6 4 6 6 7 8 14 15 8 14 15 5 16 5 16 18 19 20 18 19 20 18 19 20 3 16 3 16 9 10 9 10 11 21 11 21 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 -0.002 179.9212 179.9663 0.0074 0.0522 -179.9067 -0.0041 179.9943 -89.995 32.0137 148.7303 89.9519 -148.0395 -31.3229 -0.009 -179.6806 -179.9623 0.3661 -59.7035 -179.6543 60.3934 177.5155 57.5647 -62.3876 62.0779 -57.8729 -177.8252 0.0086 179.6673 -179.9897 -0.331 149.9927 -29.9704 -30.0091 150.0278 -179.972 -0.6157 -0.0088 179.3474 179.9826 -0.5479 0.0194 179.4889 -0.0059 179.8608 -179.3844 0.4823 -0.0153 179.8766 -179.5029 0.389 0.01 -179.9995 -179.8567 0.1338 0.0006 -179.9899 -179.8914 0.1181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4844 LenP2D= 16725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.27D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00205 0.00300 0.01100 0.01831 0.01985 0.02051 0.02125 0.02149 0.02156 0.02157 0.02157 0.02159 0.02159 0.02161 0.02182 0.03897 0.04446 0.04769 0.05423 0.05487 0.05509 0.09688 0.13039 0.15317 0.15677 0.15785 0.15943 0.16000 0.16001 0.16017 0.16035 0.16092 0.16647 0.21052 0.21954 0.22001 0.22745 0.23661 0.24667 0.25154 0.26386 0.28860 0.32339 0.34047 0.34089 0.34238 0.34296 0.34405 0.35133 0.35220 0.35261 0.35269 0.35358 0.35755 0.36213 0.40858 0.42177 0.42361 0.42631 0.44334 0.45654 0.46229 0.46602 0.46650 0.49298 0.51089 0.55166 0.57128 RFO step: Lambda=-6.03918768D-08. 1 2 0.00094130 0.00000051 0.00000047 0.00000031 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 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 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 2.61983 2.62566 1.92310 2.60186 2.84816 2.65139 2.93331 2.09548 2.08667 2.71767 2.78885 2.05529 2.68549 2.68882 2.08641 2.08764 2.08968 2.66725 2.07089 2.66311 2.06843 2.67216 2.07114 2.67573 2.07124 2.07071 1.98509 2.06540 2.23270 1.81381 2.14566 1.83468 2.30283 1.98314 1.92242 1.88409 1.90684 1.90870 1.85409 1.93092 2.10042 2.25184 1.86028 2.19272 2.23018 2.11308 2.10036 2.06974 1.93353 1.92937 1.94983 1.89063 1.87994 1.87828 2.10693 2.09273 2.08353 2.10525 2.06840 2.10954 2.09925 2.08946 2.09447 2.10121 2.08898 2.09300 2.08399 2.09897 2.10022 -0.00063 3.14154 3.13738 0.00090 -0.00486 -3.14134 0.00011 3.13968 -1.06861 1.07721 3.09452 2.06634 -2.07102 -0.05372 -0.00076 -3.14029 -3.13658 0.00708 -1.01529 -3.11127 1.08077 3.11355 1.01757 -1.07358 1.09099 -1.00499 -3.09614 0.00043 3.13989 -3.13893 0.00053 3.13274 -0.01004 -0.01128 3.12913 3.13984 -0.00171 -0.00058 3.14105 -3.13996 0.00097 0.00047 3.14140 0.00022 -3.14157 -3.14141 -0.00002 0.00000 3.14110 -3.14091 0.00019 0.00027 -3.14128 -3.14113 0.00051 -0.00038 3.14117 -3.14147 0.00007 0.00007 -0.00010 0.00000 0.00003 0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00002 -0.00005 0.00005 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00016 -0.00002 0.00003 0.00004 0.00005 -0.00011 0.00000 0.00005 -0.00006 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00005 0.00013 0.00005 -0.00017 0.00025 -0.00019 0.00009 0.00003 -0.00015 -0.00005 0.00003 -0.00004 0.00001 -0.00004 0.00007 -0.00003 0.00004 -0.00003 -0.00001 0.00008 -0.00008 0.00021 -0.00008 0.00003 -0.00017 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00013 0.00002 0.00043 -0.00022 0.00056 -0.00009 0.00001 0.00005 -0.00163 -0.00155 -0.00166 -0.00078 -0.00069 -0.00081 0.00021 0.00031 -0.00053 -0.00044 -0.00056 -0.00045 -0.00032 -0.00052 -0.00041 -0.00028 -0.00039 -0.00028 -0.00015 -0.00014 -0.00024 -0.00018 -0.00028 -0.00040 -0.00040 -0.00035 -0.00035 0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00001 -0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00006 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00006 0.00005 0.00012 -0.00015 0.00003 0.00006 -0.00002 0.00006 -0.00006 0.00002 -0.00004 -0.00003 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00006 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00010 0.00006 -0.00006 0.00011 0.00002 -0.00013 0.00010 0.00000 -0.00015 0.00001 0.00003 0.00000 0.00002 -0.00004 0.00002 -0.00001 -0.00003 0.00004 -0.00005 0.00004 0.00001 0.00001 0.00006 -0.00004 -0.00002 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00006 -0.00042 0.00004 0.00017 0.00044 0.00057 -0.00007 0.00013 0.00029 0.00038 0.00030 0.00013 0.00022 0.00014 -0.00020 -0.00013 -0.00006 0.00001 0.00026 0.00025 0.00018 0.00018 0.00017 0.00010 0.00016 0.00014 0.00007 0.00018 0.00011 -0.00005 -0.00012 -0.00031 -0.00027 -0.00007 -0.00003 0.00005 -0.00003 0.00001 -0.00007 0.00000 -0.00004 0.00004 0.00000 -0.00004 -0.00002 0.00003 0.00006 -0.00005 0.00001 -0.00001 0.00005 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00005 -0.00001 0.00020 -0.00030 0.00000 0.00010 0.00002 0.00011 -0.00018 0.00002 0.00001 -0.00009 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00006 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00008 0.00004 -0.00011 0.00024 0.00007 -0.00031 0.00035 -0.00019 -0.00006 0.00005 -0.00013 -0.00005 0.00005 -0.00008 0.00003 -0.00005 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00008 -0.00002 0.00017 -0.00011 -0.00001 -0.00013 0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00008 -0.00040 0.00048 -0.00005 0.00101 0.00048 -0.00007 0.00018 -0.00133 -0.00117 -0.00135 -0.00064 -0.00048 -0.00066 0.00001 0.00017 -0.00059 -0.00043 -0.00030 -0.00020 -0.00014 -0.00033 -0.00024 -0.00018 -0.00023 -0.00014 -0.00008 0.00004 -0.00013 -0.00023 -0.00040 -0.00071 -0.00067 -0.00042 -0.00038 0.00006 -0.00001 0.00002 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00005 0.00001 0.00004 2.62003 2.62536 1.92310 2.60196 2.84818 2.65150 2.93314 2.09550 2.08668 2.71757 2.78889 2.05528 2.68546 2.68882 2.08641 2.08770 2.08970 2.66727 2.07089 2.66312 2.06842 2.67215 2.07114 2.67574 2.07124 2.07071 1.98513 2.06532 2.23274 1.81370 2.14590 1.83475 2.30252 1.98349 1.92223 1.88403 1.90688 1.90857 1.85404 1.93096 2.10034 2.25188 1.86024 2.19277 2.23018 2.11307 2.10037 2.06974 1.93361 1.92935 1.95000 1.89053 1.87992 1.87816 2.10694 2.09274 2.08350 2.10525 2.06843 2.10950 2.09925 2.08945 2.09448 2.10121 2.08900 2.09298 2.08399 2.09900 2.10020 -0.00056 3.14113 3.13785 0.00085 -0.00385 -3.14086 0.00004 3.13986 -1.06994 1.07605 3.09316 2.06570 -2.07150 -0.05438 -0.00076 -3.14011 -3.13718 0.00665 -1.01558 -3.11147 1.08063 3.11322 1.01733 -1.07376 1.09075 -1.00514 -3.09622 0.00046 3.13976 -3.13916 0.00013 3.13203 -0.01071 -0.01170 3.12875 3.13991 -0.00172 -0.00056 3.14100 -3.14001 0.00092 0.00046 3.14140 0.00020 3.14158 -3.14136 0.00002 -0.00001 3.14109 -3.14092 0.00018 0.00027 -3.14131 -3.14112 0.00049 -0.00036 3.14122 -3.14146 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000016 0.004038 0.000941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.759322e-08 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 1 1 1 2 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 2 3 17 5 4 6 8 14 15 6 7 16 9 10 18 19 20 11 21 12 22 13 23 13 24 25 1.3864 1.3894 1.0177 1.3768 1.5072 1.4031 1.5522 1.1089 1.1042 1.4381 1.4758 1.0876 1.4211 1.4229 1.1041 1.1047 1.1058 1.4114 1.0959 1.4093 1.0946 1.414 1.096 1.4159 1.0961 1.0958 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 3 1 1 1 4 3 3 3 8 8 14 2 2 6 3 3 5 5 5 9 4 4 4 18 18 19 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 17 17 5 4 6 6 8 14 15 14 15 15 6 7 7 5 16 16 9 10 10 18 19 20 19 20 20 11 21 21 12 22 22 13 23 23 13 24 24 12 25 25 113.7372 118.3387 127.9241 103.9237 122.9373 105.1194 131.9425 113.6256 110.1465 107.9504 109.2538 109.3604 106.2314 110.6334 120.3454 129.0211 106.5863 125.6339 127.7797 121.0708 120.342 118.5872 110.7832 110.5448 111.717 108.3252 107.7124 107.6177 120.7182 119.9043 119.3774 120.622 118.5104 120.8676 120.2784 119.7175 120.0041 120.3905 119.6895 119.9199 119.4036 120.2624 120.334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 17 2 2 17 17 1 1 1 1 1 6 6 6 1 1 4 4 3 3 3 14 14 14 15 15 15 2 2 7 7 2 2 6 6 5 5 10 10 5 5 9 9 7 7 21 21 7 7 22 22 9 9 23 23 10 10 24 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 3 3 3 3 5 5 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 5 4 6 4 6 6 7 8 14 15 8 14 15 5 16 5 16 18 19 20 18 19 20 18 19 20 3 16 3 16 9 10 9 10 11 21 11 21 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 -0.0363 179.9967 179.7584 0.0516 -0.2785 -179.9853 0.0061 179.8907 -61.2267 61.7197 177.3029 118.3928 -118.6609 -3.0777 -0.0438 -179.9252 -179.713 0.4057 -58.1716 -178.2624 61.9236 178.3934 58.3025 -61.5115 62.5089 -57.5819 -177.3959 0.0244 179.9023 -179.8474 0.0306 179.4928 -0.5752 -0.6463 179.2857 179.8997 -0.0982 -0.0334 179.9687 -179.9066 0.0555 0.027 179.9891 0.0125 180.0011 -179.9896 -0.001 0.0002 179.9719 -179.961 0.0107 0.0152 -179.9821 -179.9734 0.0293 -0.0215 179.9758 -179.9932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.1311 AuxInfo=1/0/N:8,4,13,11,12,9,10,6,7,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:25NN2C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s3;s2;s3s5;s5;s4;s7;s7;s9;s10;s11s12;s4;s4;s6;s1;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.343955 0.000000 1.363970 2.268922 0.000000 2.483184 3.656104 1.471615 0.000000 2.102259 1.337591 2.202358 3.661087 0.000000 2.184435 2.284355 1.373690 2.598823 1.409898 0.000000 3.482430 2.411426 3.604399 5.034723 1.436155 2.544871 0.000000 3.339353 4.465418 2.506307 1.535034 4.484529 3.459010 5.796479 0.000000 4.514311 3.622554 4.314854 5.610540 2.451847 3.040031 1.394875 6.182558 0.000000 4.154070 2.882891 4.600913 6.059425 2.451881 3.737185 1.394950 6.926015 2.416058 0.000000 5.810333 4.788214 5.693975 6.998338 3.729581 4.415611 2.415997 7.564443 1.394995 2.789670 0.000000 5.535020 4.256171 5.913554 7.362930 3.729525 4.921469 2.416018 8.183148 2.789799 1.394826 2.415854 0.000000 6.236094 5.042163 6.371605 7.768121 4.225978 5.194910 2.789823 8.461119 2.416151 2.415961 1.394839 1.394806 0.000000 2.650312 3.946762 2.117931 1.096838 4.245708 3.399302 5.660908 2.155928 6.413928 6.516647 7.787962 7.872618 8.430411 0.000000 3.320146 4.342310 2.109462 1.096839 4.076937 2.812029 5.330071 2.153442 5.754442 6.407266 7.103619 7.641842 7.943735 1.756028 0.000000 3.234465 3.328801 2.193968 3.005045 2.253858 1.081033 2.968734 3.740363 3.004039 4.257433 4.306706 5.258057 5.278156 3.937744 2.854321 0.000000 1.012419 2.028836 2.141357 2.807518 3.057202 3.173859 4.374240 3.529167 5.465773 4.877831 6.728670 6.260423 7.066425 2.611173 3.764471 4.198582 0.000000 3.764939 4.664688 2.781408 2.181716 4.416241 3.319896 5.572343 1.095231 5.717230 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15918 0.83102 0.83986 0.71487 0.95555 1.03309 1.12380 0.13053 0.22801 0.39472 1.15989 0.83010 0.89856 0.79041 0.83041 1.08759 0.96073 -0.01710 0.23970 0.28231 1.17431 0.81404 0.76375 0.26901 0.95786 0.82109 0.82641 -0.14247 -0.06066 0.14444 1.17417 0.81425 0.72229 0.64125 0.87910 0.92807 0.90683 0.12006 0.19808 0.15128 1.17425 0.81384 0.76914 0.35153 0.94842 0.85761 0.83619 -0.08308 0.07943 0.20081 1.17420 0.81408 0.73974 0.54774 0.89773 0.93219 0.85950 0.06994 0.25701 0.26235 1.17427 0.81377 0.76050 0.39601 0.92761 0.93700 0.78345 -0.11405 -0.25425 0.19591 1.17424 0.81435 0.72931 0.66437 0.91686 0.91523 0.88388 0.20702 0.20776 0.15074 1.17433 0.81397 0.75118 0.54055 0.93623 0.93106 0.77207 0.09680 0.14603 0.24179 1.17434 0.81397 0.75331 0.53793 0.92843 0.94590 0.76069 0.06248 0.18962 0.22839 1.17437 0.81409 0.75436 0.51027 0.92742 0.93847 0.76065 -0.00449 0.13332 0.24463 1.17438 0.81410 0.75501 0.51127 0.93566 0.93212 0.75780 0.04389 0.06939 0.24565 1.17438 0.81413 0.75567 0.50771 0.94303 0.91913 0.76402 0.15230 -0.02365 0.23952 0.51719 0.27029 0.51528 0.24651 0.51527 0.21608 0.49688 0.18043 0.51351 0.25672 0.51544 0.25983 0.51499 0.26743 0.52143 0.24079 0.51719 0.22154 0.52144 0.25054 0.52127 0.24949 0.52103 0.24872 3.1321 -0.7117 0.5160 3.2531 -58.5970 -70.6139 -81.3017 3.0228 -0.0689 0.1935 11.5738 -0.4430 -11.1308 3.0228 -0.0689 0.1935 -0.7784 5.2943 1.0417 -5.2491 17.3723 0.8117 3.0980 2.2940 1.8510 -8.0506 -3251.2872 -516.7796 -163.3993 62.7431 18.4725 50.4086 0.2480 8.1976 -6.5198 -614.1455 -663.2023 -124.7614 -8.7547 0.3425 6.3085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:8,4,13,11,12,9,10,6,7,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:25NN2C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s3;s2;s3s5;s5;s4;s7;s7;s9;s10;s11s12;s4;s4;s6;s1;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.386353 0.000000 1.389440 2.324504 0.000000 2.545466 3.751981 1.507182 0.000000 2.176306 1.376847 2.277885 3.768892 0.000000 2.217221 2.315044 1.403056 2.658378 1.438127 0.000000 3.590605 2.475241 3.723854 5.185943 1.475798 2.630347 0.000000 3.179218 4.438257 2.560510 1.552243 4.672688 3.732265 6.086276 0.000000 4.688941 3.771467 4.457079 5.770549 2.522356 3.116307 1.421099 6.746432 0.000000 4.241996 2.890470 4.754772 6.260113 2.514765 3.887187 1.422861 7.053146 2.445224 0.000000 5.991416 4.937030 5.856597 7.181982 3.817016 4.527030 2.461892 8.136638 1.411448 2.823153 0.000000 5.646274 4.299688 6.083691 7.578367 3.809505 5.085848 2.460347 8.390205 2.820906 1.409259 2.443439 0.000000 6.399112 5.156467 6.555799 7.985889 4.326115 5.353079 2.850335 8.876233 2.450375 2.451492 1.414046 1.415936 0.000000 2.878718 4.142314 2.156957 1.108879 4.328300 3.347585 5.751256 2.185005 6.403811 6.742649 7.801456 8.079424 8.551801 0.000000 3.418469 4.444177 2.125259 1.104219 4.132294 2.785851 5.415913 2.182930 5.732540 6.640744 7.123767 7.870404 8.087798 1.770148 0.000000 3.272268 3.364613 2.220260 3.053308 2.273227 1.087613 3.047141 4.164926 3.022551 4.440711 4.385858 5.458032 5.444444 3.785834 2.761970 0.000000 1.017660 2.072922 2.168936 2.871835 3.134556 3.212826 4.482926 3.186512 5.656900 4.945124 6.922548 6.352155 7.225871 2.974000 3.904373 4.242654 0.000000 3.484416 4.535296 2.821574 2.201064 4.612136 3.695446 5.910750 1.104083 6.472932 6.902255 7.818078 8.174575 8.585936 3.107465 2.548416 4.023509 3.656075 0.000000 4.201434 5.498767 3.507730 2.198518 5.698162 4.650764 7.109241 1.104731 7.691114 8.119975 9.087978 9.451144 9.891110 2.518684 2.513476 4.940805 4.131590 1.790645 0.000000 2.974324 4.259876 2.865012 2.214173 4.811466 4.157804 6.243346 1.105813 7.099013 7.023238 8.465304 8.399546 9.049098 2.557466 3.113861 4.806646 2.650600 1.784578 1.784023 0.000000 4.747923 4.116515 4.194409 5.322833 2.747120 2.791379 2.184783 6.346418 1.095867 3.442468 2.170407 3.916729 3.438263 6.000367 5.094853 2.334774 5.760197 6.052277 7.202400 6.856428 0.000000 3.901673 2.520887 4.713586 6.203333 2.708839 4.146312 2.170109 6.888139 3.431462 1.094566 3.917640 2.183321 3.448225 6.601402 6.753159 4.905765 4.417875 6.819436 7.970084 6.690162 4.340465 0.000000 6.863127 5.904455 6.563943 7.786058 4.694678 5.180686 3.451146 8.764627 2.174193 3.919143 1.095999 3.438772 2.179616 8.430250 7.586561 4.827000 7.828465 8.401375 9.657699 9.195687 2.492351 5.013607 0.000000 6.322873 4.940228 6.923262 8.429669 4.685190 6.034287 3.450130 9.181891 3.916953 2.171968 3.437953 1.096053 2.180456 8.885485 8.803371 6.487793 6.916626 8.986531 10.260901 9.089674 5.012782 2.513739 4.346770 0.000000 7.487233 6.227351 7.648132 9.070635 5.421887 6.429283 3.946109 9.957941 3.443844 3.444731 2.182200 2.184669 1.095774 9.636160 9.143667 6.464637 8.299660 9.641203 10.969953 10.134410 4.342228 4.356065 2.514342 2.516048 0.000000 2.6930543 0.3601022 0.3256644 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4814 LenP2D= 16522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.98D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.895093873291 -534.961794014731 -0.066700141440 -535.088733575305 -0.126939560574 -534.830466208617 0.258267366688 -535.101620987860 -0.271154779243 -535.129545845684 -0.027924857824 -535.129685917672 -0.000140071988 -535.129699205087 -0.000013287415 -535.129702860474 -0.000003655387 -535.129709216305 -0.000006355831 -535.129709154008 0.000000062297 -535.129709389417 -0.000000235410 -535.129709422146 -0.000000032728 -535.129709432028 -0.000000009882 -535.129709432419 -0.000000000392 -535.129709432452 -0.000000000033 -535.129709432447 0.000000000005 -535.129709432 17 5.333833800053e+02 -2.684100511212e+03 8.956482161145e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23225692e+00 -2.80021963e-01 2.02999652e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.028678232 0.019287663 -0.005597622 -0.016395668 0.027213570 -0.011193089 0.019112295 -0.001616446 0.006021100 0.012493991 -0.004979985 0.003361016 -0.019359714 -0.016172559 0.004240478 -0.002806268 -0.016549972 0.003559189 0.001954277 0.001542286 -0.000045767 0.002449172 -0.001419110 -0.001635743 -0.004595605 -0.014452357 -0.000293147 -0.010384636 0.014731138 0.001208740 -0.002734758 -0.009777797 -0.000536923 -0.004759026 0.007864054 0.000488721 -0.014831792 -0.002829119 -0.000449944 0.004087305 0.005716726 0.002677935 -0.000316650 -0.002482814 0.004607230 -0.002323842 -0.002746298 0.002358471 0.005016166 0.002489689 -0.000365183 -0.002838694 -0.004573124 -0.001698880 0.006952974 -0.002190455 0.000275639 0.000349054 0.002973118 -0.005732559 0.006626848 -0.002127157 -0.000870832 0.006950910 0.002393684 -0.000194842 -0.002387682 -0.006270395 -0.000899003 -0.004115172 0.005178905 0.000794399 -0.006821719 -0.001203247 -0.000079383 0.028678232 0.008483384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -535.142589326645 -535.142750694606 -0.000161367961 -535.142750290022 0.000000404584 -535.142895123751 -0.000144833728 -535.142894377573 0.000000746178 -535.142895411968 -0.000001034395 -535.142895411076 0.000000000892 -535.142895418403 -0.000000007327 -535.142895419152 -0.000000000749 -535.142895419206 -0.000000000054 -535.142895419211 -0.000000000005 -535.142895419 11 5.323859895961e+02 -2.653478046393e+03 8.809368060436e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 -14.064860 -14.014305 -9.945774 -9.924803 -9.920355 -9.911042 -9.900614 -9.899184 -9.898334 -9.897852 -9.897227 -9.895463 -9.892228 -0.954088 -0.776327 -0.754150 -0.726651 -0.681698 -0.669585 -0.664661 -0.585098 -0.567050 -0.548243 -0.528559 -0.503609 -0.458124 -0.449181 -0.413077 -0.408503 -0.399826 -0.387241 -0.382825 -0.373174 -0.363102 -0.362559 -0.340648 -0.327157 -0.320198 -0.314790 -0.298172 -0.291347 -0.254312 -0.232586 -0.218694 -0.212267 -0.189832 -0.051030 -0.029829 -0.009261 0.045488 0.047745 0.084999 0.093146 0.108733 0.125697 0.127341 0.134905 0.137113 0.141839 0.144987 0.153485 0.161424 0.173310 0.179574 0.183359 0.187146 0.209280 0.217318 0.223621 0.232571 0.239656 0.252510 0.262826 0.271689 0.281855 0.285275 0.290923 0.296987 0.322964 0.328707 0.334391 0.340702 0.343491 0.360353 0.370305 0.375092 0.379425 0.384506 0.392677 0.398581 0.416299 0.421376 0.426742 0.434530 0.441286 0.450239 0.452400 0.481922 0.493774 0.495298 0.531598 0.542346 0.556154 0.571605 0.590745 0.604909 0.615772 0.621499 0.627583 0.656570 0.677334 0.689611 0.713797 0.747997 0.802595 0.815544 0.847446 0.896152 0.909302 0.937647 0.945596 0.967692 0.992476 0.999789 1.025446 1.057895 1.065135 1.085035 1.088554 1.111743 1.137598 1.147317 1.191277 1.215995 1.267978 1.283439 1.338615 1.371642 1.387480 1.504055 1.544259 22.306250 22.463389 22.525533 22.566565 22.571779 22.620188 22.642589 22.691489 22.713105 22.751116 22.792606 31.443143 31.569899 22.044954 22.047861 15.955927 15.953573 15.957744 15.954097 15.957802 15.955535 15.954638 15.956200 15.955944 15.953577 15.954472 1.910415 1.613412 1.696692 1.647265 1.596866 1.651716 1.624372 1.458748 1.549790 1.462074 1.510057 1.510514 1.348745 1.188679 1.132578 1.225259 1.314681 1.344681 1.250784 1.388432 1.266414 1.290951 1.258125 1.211194 1.055728 1.118280 1.467124 1.382213 1.246943 1.927967 1.160640 1.336655 1.442678 1.627362 1.367108 1.719135 1.627173 1.337396 1.118308 1.071573 1.161765 1.224957 1.690014 1.438451 1.464349 1.282964 1.053919 1.352147 0.998892 1.215064 1.386725 1.459210 1.353674 1.322139 1.145778 1.216070 1.379069 1.262937 1.437639 1.437908 1.369292 1.294352 1.270391 1.520058 1.644629 1.400689 1.584290 1.447218 1.426864 1.928463 1.783477 2.146070 1.653907 1.717468 1.671712 1.420309 1.943971 2.166531 2.168709 1.835691 1.931171 1.917894 2.355600 2.026076 2.175793 1.921559 1.564292 1.650957 2.457326 1.900329 2.469478 2.356070 2.169809 2.815938 1.996918 2.253158 2.797756 2.292789 2.335544 2.472755 2.503350 2.683128 2.465448 2.858241 2.846913 2.891383 3.054727 2.845782 2.908961 2.935344 2.913621 2.865902 3.052180 2.509097 2.603553 2.552714 2.595953 2.608047 2.625478 2.808676 2.765526 2.812000 2.893322 2.686242 3.462128 3.006400 2.940985 4.050125 57.411928 57.410288 57.414543 57.406257 57.401875 57.399506 57.382154 57.396864 57.398291 57.388577 57.379810 80.090328 80.048519 5.323859895961D+02 PT2595.100S 2017-07-21T15:05:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N C C C C C C C C C C C H H H H H H H H H H H H -0.410625 -0.062598 0.432217 -0.535399 0.051867 -0.554482 0.379778 -0.663766 -0.404033 -0.395053 -0.253096 -0.239267 -0.246246 0.212516 0.238214 0.268654 0.322695 0.229773 0.224729 0.217575 0.237775 0.261274 0.228016 0.229237 0.230243 0.00000 -9.91104 -9.90061 -9.89918 -9.89833 -9.89785 -9.89723 -9.89546 -9.89223 -0.95409 -0.77633 -0.75415 -0.72665 -0.68170 -0.66959 -0.66466 -0.58510 -0.56705 -0.54824 -0.52856 -0.50361 -0.45812 -0.44918 -0.41308 -0.40850 -0.39983 -0.38724 -0.38282 -0.37317 -0.36310 -0.36256 -0.34065 -0.32716 -0.32020 -0.31479 -0.29817 -0.29135 -0.25431 -0.23259 -0.21869 -0.21227 -0.18983 -0.05103 -0.02983 -0.00926 0.04549 0.04774 0.08500 0.09315 0.10873 0.12570 0.12734 0.13490 0.13711 0.14184 0.14499 0.15349 0.16142 0.17331 0.17957 0.18336 0.18715 0.20928 0.21732 0.22362 0.23257 0.23966 0.25251 0.26283 0.27169 0.28185 0.28527 0.29092 0.29699 0.32296 0.32871 0.33439 0.34070 0.34349 0.36035 0.37031 0.37509 0.37942 0.38451 0.39268 0.39858 0.41630 0.42138 0.42674 0.43453 0.44129 0.45024 0.45240 0.48192 0.49377 0.49530 0.53160 0.54235 0.55615 0.57161 0.59074 0.60491 0.61577 0.62150 0.62758 0.65657 0.67733 0.68961 0.71380 0.74800 0.80259 0.81554 0.84745 0.89615 0.90930 0.93765 0.94560 0.96769 0.99248 0.99979 1.02545 1.05790 1.06514 1.08503 1.08855 1.11174 1.13760 1.14732 1.19128 1.21599 1.26798 1.28344 1.33862 1.37164 1.38748 1.50405 1.54426 22.30625 22.46339 22.52553 22.56657 22.57178 22.62019 22.64259 22.69149 22.71311 22.75112 22.79261 31.44314 31.56990 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 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15924 0.83102 0.83579 0.74918 0.93934 1.00999 1.12874 0.15812 0.20467 0.42159 1.16002 0.83000 0.90295 0.82205 0.79944 1.09111 0.93571 -0.01063 0.25615 0.30102 1.17440 0.81409 0.76270 0.31202 0.94309 0.79975 0.81739 -0.14832 -0.09599 0.17379 1.17423 0.81427 0.72101 0.65389 0.85794 0.93325 0.89240 0.10330 0.23525 0.13022 1.17436 0.81392 0.76595 0.40237 0.92590 0.84343 0.81847 -0.09373 0.05292 0.22455 1.17427 0.81410 0.73963 0.57360 0.88157 0.93283 0.84006 0.06843 0.23588 0.27825 1.17436 0.81383 0.75582 0.45665 0.90102 0.91772 0.78443 -0.10634 -0.22398 0.18089 1.17427 0.81439 0.72664 0.67869 0.90283 0.91957 0.87616 0.20196 0.22075 0.15017 1.17437 0.81401 0.75001 0.55854 0.92534 0.91388 0.77535 0.06642 0.15155 0.24652 1.17438 0.81403 0.75251 0.55585 0.92169 0.92942 0.76134 0.05372 0.17943 0.22742 1.17441 0.81411 0.75366 0.52661 0.91666 0.92177 0.76657 0.01334 0.12177 0.23875 1.17442 0.81413 0.75386 0.52873 0.92429 0.91633 0.76384 0.02896 0.08590 0.24251 1.17442 0.81417 0.75536 0.52518 0.93525 0.90005 0.76635 0.14958 -0.00963 0.23181 0.51077 0.26674 0.51240 0.25241 0.51348 0.23718 0.49348 0.18544 0.50927 0.25775 0.51074 0.26271 0.51180 0.28526 0.51843 0.26221 0.51311 0.21871 0.51664 0.26112 0.51648 0.26005 0.51622 0.25789 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.437697 -0.087807 0.447095 -0.515769 0.071859 -0.538615 0.345592 -0.665422 -0.376002 -0.369796 -0.247654 -0.232974 -0.242535 0.222493 0.235193 0.249343 0.321081 0.232984 0.226557 0.202941 0.219355 0.268182 0.222240 0.223470 0.225887 0.00000 1.25752273e+00 -3.52704185e-01 1.24261591e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1963 -0.8965 0.3158 3.3346 -57.0151 -71.0821 -81.7269 2.2655 0.8097 -2.7572 12.9263 -1.1408 -11.7855 2.2655 0.8097 -2.7572 8.1149 10.2502 -5.6923 -3.1167 14.8400 -2.1752 3.3402 5.1032 1.0312 3.4107 -3471.7023 -488.3926 -177.9423 45.7413 50.1110 40.8726 26.5034 26.3071 51.3788 -653.9167 -717.2390 -118.9409 -12.6819 6.0188 3.5233 0 -535.1428954 7.778E-9 3.206E-5 9.6103784,-0.8481346,-8.7622437,1.68433,0.6019713,-2.0498995 C01 [X(C11H12N2)] 1.2575227 -0.3527042 0.1242616 @ 0.000080109 -0.000120254 0.000067207 -0.000061204 0.000058744 -0.000019523 0.000008563 0.000157511 -0.000059787 0.000012489 -0.000011838 -0.000038872 0.000024128 -0.000055526 0.000032443 -0.000039416 -0.000024364 0.000002540 -0.000014608 -0.000003784 -0.000005564 -0.000043307 -0.000012182 0.000050373 0.000014795 0.000016418 -0.000000246 0.000007082 -0.000001872 -0.000002843 -0.000009555 -0.000000704 0.000000640 0.000000479 0.000005965 -0.000004069 -0.000000259 -0.000004326 0.000002318 -0.000007339 0.000005909 0.000006518 0.000001324 -0.000000144 0.000002551 -0.000000231 0.000003193 0.000000917 -0.000003145 -0.000001416 -0.000024105 0.000008775 -0.000005338 0.000000496 0.000014383 -0.000004455 -0.000000843 0.000013098 -0.000003326 -0.000008064 -0.000002427 -0.000001340 0.000004064 -0.000004109 -0.000000379 -0.000004362 0.000000877 0.000002475 0.000003913 -0.000000770 -0.000002007 -0.000003782 0.000000271 0.000003042 -0.000001922 160.1311 AuxInfo=1/0/N:8,4,13,11,12,9,10,6,7,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:25NN2C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s3;s2;s3s5;s5;s4;s7;s7;s9;s10;s11s12;s4;s4;s6;s1;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000145637 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:8,4,13,11,12,9,10,6,7,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:25NN2C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s3;s2;s3s5;s5;s4;s7;s7;s9;s10;s11s12;s4;s4;s6;s1;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29958.inp" -scrdir="/scratch/" chk=000145637-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 000145637 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 14 14 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 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 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 (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| 0.000168 0.000042 0.041140 0.013982 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.147820e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 705.0123688649 154 360 154 46 46 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 25 25 25 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 0 160.1311 AuxInfo=1/0/N:8,4,13,11,12,9,10,6,7,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:25NN2C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s3;s2;s3s5;s5;s4;s7;s7;s9;s10;s11s12;s4;s4;s6;s1;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.386353 0.000000 1.389441 2.324505 0.000000 2.545467 3.751981 1.507181 0.000000 2.176307 1.376847 2.277886 3.768892 0.000000 2.217221 2.315043 1.403056 2.658378 1.438127 0.000000 3.590605 2.475241 3.723854 5.185943 1.475798 2.630347 0.000000 3.179218 4.438257 2.560509 1.552243 4.672688 3.732265 6.086276 0.000000 4.688941 3.771467 4.457080 5.770549 2.522355 3.116307 1.421099 6.746431 0.000000 4.241995 2.890470 4.754773 6.260113 2.514765 3.887187 1.422862 7.053146 2.445223 0.000000 5.991416 4.937030 5.856598 7.181983 3.817015 4.527030 2.461892 8.136638 1.411449 2.823152 0.000000 5.646273 4.299687 6.083691 7.578367 3.809504 5.085847 2.460347 8.390204 2.820906 1.409258 2.443439 0.000000 6.399111 5.156466 6.555799 7.985889 4.326114 5.353079 2.850335 8.876232 2.450375 2.451492 1.414045 1.415936 0.000000 2.878718 4.142314 2.156957 1.108879 4.328300 3.347585 5.751256 2.185005 6.403811 6.742649 7.801456 8.079423 8.551801 0.000000 3.418470 4.444177 2.125258 1.104220 4.132294 2.785851 5.415912 2.182930 5.732539 6.640744 7.123767 7.870403 8.087797 1.770148 0.000000 3.272268 3.364613 2.220260 3.053307 2.273227 1.087614 3.047141 4.164926 3.022551 4.440711 4.385858 5.458032 5.444444 3.785834 2.761969 0.000000 1.017660 2.072922 2.168937 2.871836 3.134556 3.212826 4.482926 3.186512 5.656900 4.945124 6.922548 6.352154 7.225871 2.974000 3.904373 4.242655 0.000000 3.484416 4.535296 2.821573 2.201064 4.612137 3.695445 5.910749 1.104082 6.472932 6.902254 7.818079 8.174575 8.585935 3.107465 2.548417 4.023509 3.656075 0.000000 4.201435 5.498767 3.507730 2.198518 5.698163 4.650765 7.109241 1.104732 7.691114 8.119975 9.087979 9.451144 9.891110 2.518684 2.513477 4.940805 4.131590 1.790645 0.000000 2.974324 4.259876 2.865012 2.214173 4.811466 4.157804 6.243346 1.105814 7.099012 7.023238 8.465304 8.399545 9.049098 2.557465 3.113862 4.806646 2.650599 1.784577 1.784023 0.000000 4.747923 4.116515 4.194409 5.322833 2.747119 2.791379 2.184783 6.346418 1.095867 3.442467 2.170407 3.916729 3.438262 6.000368 5.094853 2.334774 5.760197 6.052277 7.202401 6.856428 0.000000 3.901672 2.520887 4.713586 6.203333 2.708839 4.146311 2.170109 6.888138 3.431461 1.094566 3.917640 2.183321 3.448225 6.601402 6.753158 4.905765 4.417874 6.819435 7.970083 6.690162 4.340464 0.000000 6.863127 5.904455 6.563943 7.786058 4.694678 5.180686 3.451147 8.764627 2.174193 3.919143 1.095999 3.438772 2.179616 8.430250 7.586560 4.827000 7.828465 8.401375 9.657700 9.195687 2.492351 5.013607 0.000000 6.322873 4.940229 6.923263 8.429670 4.685191 6.034288 3.450131 9.181891 3.916954 2.171969 3.437954 1.096054 2.180457 8.885486 8.803371 6.487794 6.916626 8.986531 10.260902 9.089675 5.012782 2.513740 4.346770 0.000000 7.487233 6.227351 7.648132 9.070635 5.421887 6.429283 3.946109 9.957941 3.443844 3.444731 2.182199 2.184669 1.095774 9.636160 9.143667 6.464637 8.299660 9.641203 10.969953 10.134410 4.342227 4.356065 2.514342 2.516049 0.000000 C11H12N2 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 0 160.1311 AuxInfo=1/0/N:8,4,13,11,12,9,10,6,7,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:25NN2C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s3;s2;s3s5;s5;s4;s7;s7;s9;s10;s11s12;s4;s4;s6;s1;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.6930545 0.3601023 0.3256644 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4814 LenP2D= 16522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.98D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.930614097557 -534.983156426158 -0.052542328600 -535.094888604410 -0.111732178253 -534.765010408722 0.329878195689 -535.105633896339 -0.340623487617 -535.142161464694 -0.036527568355 -535.142703296664 -0.000541831970 -535.142831217679 -0.000127921015 -535.142840139072 -0.000008921393 -535.142841975700 -0.000001836628 -535.142874615633 -0.000032639934 -535.142874750780 -0.000000135147 -535.142874758306 -0.000000007526 -535.142874894846 -0.000000136540 -535.142874904586 -0.000000009740 -535.142874904862 -0.000000000277 -535.142874904900 -0.000000000038 -535.142874904903 -0.000000000003 -535.142874905 18 5.323860795871e+02 -2.653478082399e+03 8.809367590416e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097413. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.37D-15 1.28D-09 XBig12= 4.15D+02 1.40D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.37D-15 1.28D-09 XBig12= 8.73D+01 1.78D+00. 75 vectors produced by pass 2 Test12= 6.37D-15 1.28D-09 XBig12= 5.08D-01 1.05D-01. 75 vectors produced by pass 3 Test12= 6.37D-15 1.28D-09 XBig12= 2.35D-04 1.51D-03. 46 vectors produced by pass 4 Test12= 6.37D-15 1.28D-09 XBig12= 3.39D-08 2.12D-05. 7 vectors produced by pass 5 Test12= 6.37D-15 1.28D-09 XBig12= 3.27D-12 2.36D-07. 2 vectors produced by pass 6 Test12= 6.37D-15 1.28D-09 XBig12= 6.63D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 355 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.143 -3.262 125.444 5.631 1.594 64.581 353.989 -15.473 277.256 16.389 3.864 97.291 (Enter /mnt/data/applications/G09/g09/l716.exe) PT929.400S 2017-07-21T15:10:05.000+02:00 -14.06486 -14.01431 -9.94578 -9.92481 -9.92035 -9.91104 -9.90061 -9.89918 -9.89833 -9.89785 -9.89723 -9.89547 -9.89223 -0.95409 -0.77633 -0.75415 -0.72665 -0.68170 -0.66959 -0.66466 -0.58510 -0.56705 -0.54824 -0.52856 -0.50361 -0.45812 -0.44918 -0.41308 -0.40850 -0.39983 -0.38724 -0.38282 -0.37318 -0.36310 -0.36256 -0.34065 -0.32716 -0.32019 -0.31479 -0.29817 -0.29135 -0.25432 -0.23259 -0.21870 -0.21227 -0.18983 -0.05103 -0.02983 -0.00926 0.04549 0.04774 0.08500 0.09314 0.10873 0.12570 0.12734 0.13491 0.13712 0.14184 0.14500 0.15349 0.16142 0.17331 0.17958 0.18335 0.18715 0.20928 0.21731 0.22364 0.23256 0.23965 0.25250 0.26282 0.27169 0.28187 0.28530 0.29092 0.29699 0.32295 0.32872 0.33439 0.34069 0.34349 0.36036 0.37030 0.37512 0.37942 0.38450 0.39268 0.39859 0.41631 0.42138 0.42676 0.43456 0.44127 0.45023 0.45241 0.48193 0.49377 0.49526 0.53159 0.54234 0.55616 0.57159 0.59075 0.60491 0.61576 0.62149 0.62758 0.65656 0.67731 0.68961 0.71380 0.74798 0.80260 0.81556 0.84744 0.89615 0.90930 0.93765 0.94559 0.96769 0.99248 0.99978 1.02545 1.05787 1.06513 1.08503 1.08853 1.11175 1.13760 1.14730 1.19129 1.21600 1.26796 1.28343 1.33861 1.37165 1.38747 1.50405 1.54425 22.30625 22.46339 22.52553 22.56657 22.57178 22.62019 22.64259 22.69149 22.71310 22.75111 22.79261 31.44314 31.56990 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.437714 -0.087806 0.447144 -0.515719 0.071894 -0.538636 0.345737 -0.665440 -0.376023 -0.369849 -0.247638 -0.232981 -0.242561 0.222456 0.235172 0.249349 0.321083 0.232982 0.226547 0.202925 0.219314 0.268181 0.222227 0.223462 0.225892 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.116631 -0.087806 0.447144 -0.058091 0.071894 -0.289287 0.345737 -0.002986 -0.156709 -0.101668 -0.025410 -0.009519 -0.016669 0.00000 -1.25832990e+00 -3.66167665e-01 -6.02056051e-02 2.11143074e+02 -3.26178730e+00 1.25444162e+02 5.63143713e+00 1.59447532e+00 6.45806445e+01 -8.7329 -3.9746 0.0004 0.0005 0.0006 2.5501 23.2741 31.1030 85.2161 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7422 31.0642 85.2133 116.6170 152.1191 202.4989 263.1133 293.3371 334.3055 399.9725 402.2784 467.5022 505.4748 596.9594 615.8811 626.0146 672.7889 690.8332 698.4499 700.8054 775.6062 780.9314 829.0648 853.4843 927.6379 932.1212 955.0178 979.2971 988.8453 999.1975 1019.1117 1023.3185 1040.1410 1056.2256 1071.1249 1077.7985 1134.4618 1171.2859 1188.0077 1199.9433 1234.1644 1284.1570 1314.0321 1317.2293 1367.5325 1382.6758 1396.1450 1411.2023 1431.6168 1448.8934 1472.0760 1477.2489 1483.3357 1516.3898 1567.4289 1589.0846 1619.9684 2979.2242 2984.4896 3050.5568 3080.6240 3092.6848 3121.1031 3129.8068 3143.1574 3155.4551 3166.6975 3229.3069 3611.2548 2.5647 3.8636 3.8535 3.1536 3.2393 1.3167 3.6691 3.3842 3.6204 4.8204 2.8841 3.8441 3.7096 1.8736 5.5469 2.2932 3.0721 2.3683 3.2271 2.6071 1.1968 1.7824 1.5874 1.2551 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