Gaussian 09 GINC-KIMIK2029 CBGUSER 000243515 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 255.59959999999984 0 1 AuxInfo=1/0/N:16,18,13,12,15,9,11,14,10,17,1,6,8,3,5,4,7,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.1/rA:27ClO1NN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2;;s3;s3s4;s7s10;s9;s9;s5s6s11;s1s12;s13;s4s5s8;s15s16;s3;s12;s13;s16;s18;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4224.inp" -scrdir="/scratch/" chk=000243515.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 000243515 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 35 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 8 9 9 10 11 12 12 13 13 15 16 16 18 15 7 9 10 19 10 17 14 17 14 24 25 11 17 26 27 12 13 11 14 15 20 16 21 18 18 22 23 1.7289 1.2071 1.4326 1.387 1.0338 1.3631 1.3945 1.3785 1.3812 1.3638 1.01 1.0228 1.3943 1.3712 1.0086 1.0088 1.4029 1.4153 1.4537 1.4499 1.3954 1.0952 1.3935 1.0888 1.3943 1.4003 1.0912 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 14 14 14 24 2 17 17 26 3 3 12 3 3 4 7 7 10 9 9 15 9 9 16 5 5 6 1 1 12 13 13 18 4 4 5 15 15 16 3 3 3 4 5 6 6 6 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 10 19 19 17 17 24 25 25 11 26 27 27 12 13 13 4 11 11 10 14 14 15 20 20 16 21 21 6 11 11 12 18 18 18 22 22 5 8 8 16 23 23 128.4272 115.3273 116.1879 117.563 116.3707 120.8099 120.5065 118.6824 119.8886 120.4388 120.5541 118.9287 123.8855 115.8498 120.2386 119.602 118.8242 121.5726 118.0005 125.7621 116.2371 118.0549 121.5799 120.3647 119.8035 120.6503 119.545 116.405 122.4245 121.1704 118.3526 118.707 122.9401 120.8083 119.647 119.5445 125.8293 116.56 117.6097 118.1528 120.9798 120.8674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 19 19 9 9 19 19 17 17 10 10 17 17 14 14 24 24 25 25 2 2 26 26 27 27 3 3 13 13 3 3 12 12 3 3 4 4 7 7 10 10 9 9 20 20 9 9 21 21 1 1 12 12 13 13 22 22 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 9 9 9 9 10 10 10 10 10 10 17 17 14 14 17 17 14 14 14 14 11 11 17 17 17 17 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 12 13 12 13 4 11 4 11 3 11 5 8 6 11 4 8 5 11 5 11 10 14 4 5 4 5 15 20 15 20 16 21 16 21 7 14 7 14 5 6 5 6 1 18 1 18 18 22 18 22 16 23 16 23 15 23 15 23 -19.0398 162.8197 163.8535 -14.2869 0.5187 -179.0984 177.6043 -2.0129 -179.5004 0.1059 -0.3245 -179.9474 -179.7091 0.4181 0.0623 179.6817 -0.0918 179.7828 -179.6801 0.1945 -179.7718 0.4123 -178.7908 1.5542 -2.0451 178.2999 -178.5714 1.6758 -0.5084 179.7387 178.5365 -1.8574 0.3233 179.9293 0.0995 179.9331 -179.5098 0.3237 179.2168 -0.6501 -0.6021 179.531 -179.8242 0.3743 -0.0683 -179.8697 0.0189 179.8835 -179.5915 0.2731 -179.8431 0.1546 -0.0423 179.9554 -0.1585 179.8438 179.9767 -0.021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 162 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 27 27 27 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= 8515 NPrTT= 43769 LenC2= 7399 LenP2D= 24200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.84D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00499 0.01439 0.01517 0.01544 0.01729 0.01766 0.01791 0.01880 0.01897 0.01946 0.01992 0.02049 0.02057 0.02063 0.02072 0.02105 0.02117 0.02126 0.02136 0.02149 0.02158 0.02170 0.03312 0.08888 0.13416 0.14697 0.15999 0.16001 0.16001 0.16003 0.16013 0.16029 0.16079 0.20580 0.21980 0.22824 0.23476 0.24064 0.24826 0.24996 0.25001 0.25009 0.25080 0.26021 0.26783 0.28335 0.33602 0.34237 0.34691 0.34973 0.35212 0.35879 0.37423 0.40282 0.40870 0.41716 0.42278 0.43752 0.44516 0.45111 0.45678 0.45788 0.46031 0.46180 0.46280 0.46318 0.47354 0.48462 0.49490 0.50927 0.52047 0.52508 0.58094 0.66405 0.77660 RFO step: Lambda=-1.09390258D-07. 1 2 0.00048586 0.00000028 0.00000020 0.00000012 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 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 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 3.45521 2.50107 2.67203 2.59535 1.95417 2.56286 2.61210 2.58023 2.59057 2.56688 1.92782 1.96316 2.61487 2.58397 1.92245 1.92235 2.68600 2.69059 2.76328 2.75243 2.65293 2.05935 2.66021 2.07190 2.65985 2.67461 2.06891 2.06535 2.29383 2.04988 1.93947 2.02659 2.02307 2.07974 2.02126 2.18218 2.06365 2.07817 2.08365 2.12136 2.15013 2.04250 2.09055 2.13669 2.02172 2.12478 2.02776 2.22659 2.02884 2.06228 2.08581 2.13510 2.09671 2.09152 2.09496 2.08425 2.12734 2.07159 2.05847 2.07084 2.15387 2.11122 2.08832 2.08364 2.23575 2.01728 2.03016 2.05174 2.11276 2.11869 0.00502 -3.13716 -3.13517 0.00582 0.00337 -3.13883 -3.13955 0.00143 3.14004 -0.00090 0.00191 -3.14091 3.14152 -0.00035 -0.00127 3.14155 0.00006 -3.14126 3.14076 -0.00056 3.14155 0.00066 -3.14100 -0.00048 0.00162 -3.14104 3.14056 -0.00112 -0.00043 3.14108 -3.14058 0.00109 0.00044 -3.14108 0.00077 -3.14145 -3.14144 -0.00047 -3.14116 0.00015 0.00114 -3.14073 -3.14152 0.00012 0.00016 -3.14139 -0.00013 -3.14153 3.14138 -0.00001 -3.14136 0.00022 0.00018 -3.14143 -0.00017 3.14143 3.14122 -0.00036 0.00003 0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00003 -0.00006 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00002 -0.00005 0.00003 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00005 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00004 0.00004 -0.00001 -0.00005 -0.00004 0.00001 0.00001 0.00000 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00001 0.00009 0.00007 0.00005 -0.00001 0.00004 0.00002 0.00004 0.00004 0.00001 0.00001 -0.00004 0.00001 0.00003 0.00000 0.00001 0.00005 -0.00007 0.00002 0.00015 0.00004 0.00001 -0.00005 0.00000 0.00000 0.00001 -0.00008 0.00002 0.00006 0.00006 0.00002 -0.00009 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00077 -0.00082 0.00000 -0.00005 0.00022 0.00027 -0.00052 -0.00046 0.00028 0.00022 -0.00040 0.00035 0.00001 0.00005 0.00026 -0.00049 -0.00005 -0.00009 0.00001 -0.00003 -0.00021 -0.00040 -0.00038 0.00028 -0.00028 0.00038 -0.00004 0.00000 0.00001 0.00004 0.00001 -0.00007 -0.00003 -0.00012 -0.00018 -0.00001 -0.00013 0.00004 0.00001 0.00005 -0.00018 -0.00014 -0.00002 0.00003 -0.00005 0.00000 0.00001 -0.00003 0.00010 0.00006 0.00000 0.00002 -0.00005 -0.00002 0.00003 0.00000 0.00007 0.00004 0.00009 -0.00004 -0.00006 -0.00004 0.00011 0.00008 -0.00004 0.00001 0.00002 0.00011 -0.00007 -0.00001 0.00001 0.00004 -0.00005 -0.00004 0.00005 -0.00001 -0.00019 -0.00013 -0.00012 0.00002 -0.00007 -0.00004 -0.00009 -0.00006 -0.00002 -0.00004 -0.00002 0.00010 -0.00007 0.00001 0.00000 -0.00017 0.00020 -0.00003 -0.00029 -0.00010 -0.00005 0.00015 -0.00005 0.00008 -0.00003 0.00005 0.00003 -0.00008 -0.00016 0.00001 0.00015 -0.00004 0.00000 0.00004 -0.00001 -0.00002 0.00003 -0.00011 -0.00007 0.00018 -0.00005 -0.00003 0.00008 0.00004 0.00002 -0.00006 -0.00001 0.00002 0.00000 -0.00005 0.00004 0.00001 0.00163 0.00136 0.00053 0.00026 -0.00099 -0.00063 0.00006 0.00042 0.00025 -0.00013 -0.00016 0.00103 -0.00033 -0.00029 0.00036 -0.00083 0.00020 0.00016 0.00010 0.00006 0.00006 0.00002 -0.00061 0.00044 -0.00040 0.00064 -0.00015 -0.00022 0.00013 0.00005 0.00011 0.00030 -0.00014 0.00005 -0.00021 -0.00018 0.00015 0.00018 0.00008 0.00012 0.00004 0.00009 -0.00004 -0.00006 0.00004 0.00002 0.00009 0.00009 -0.00010 -0.00010 -0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00005 -0.00002 -0.00006 0.00009 0.00000 -0.00002 -0.00004 0.00006 0.00004 -0.00003 0.00002 0.00002 0.00006 -0.00004 -0.00001 0.00001 0.00003 -0.00003 -0.00003 0.00004 0.00000 -0.00010 -0.00006 -0.00007 0.00001 -0.00003 -0.00003 -0.00005 -0.00003 -0.00001 -0.00002 -0.00006 0.00011 -0.00005 0.00000 0.00001 -0.00012 0.00013 -0.00001 -0.00014 -0.00006 -0.00004 0.00010 -0.00005 0.00007 -0.00002 -0.00003 0.00005 -0.00002 -0.00010 0.00003 0.00007 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00009 -0.00004 0.00013 -0.00004 -0.00004 0.00008 0.00002 0.00001 -0.00004 -0.00002 0.00002 0.00000 -0.00005 0.00004 0.00001 0.00086 0.00054 0.00052 0.00021 -0.00077 -0.00036 -0.00046 -0.00005 0.00053 0.00009 -0.00056 0.00138 -0.00032 -0.00024 0.00063 -0.00132 0.00015 0.00006 0.00012 0.00004 -0.00016 -0.00038 -0.00099 0.00071 -0.00069 0.00102 -0.00018 -0.00023 0.00014 0.00010 0.00013 0.00023 -0.00017 -0.00007 -0.00039 -0.00019 0.00002 0.00022 0.00008 0.00017 -0.00014 -0.00006 -0.00005 -0.00003 -0.00001 0.00002 0.00009 0.00006 -0.00001 -0.00004 -0.00003 0.00004 -0.00005 0.00001 0.00002 -0.00005 0.00005 -0.00001 3.45530 2.50107 2.67202 2.59531 1.95423 2.56291 2.61208 2.58025 2.59059 2.56694 1.92778 1.96315 2.61488 2.58400 1.92242 1.92233 2.68605 2.69059 2.76319 2.75236 2.65286 2.05936 2.66017 2.07187 2.65980 2.67458 2.06890 2.06532 2.29377 2.04999 1.93942 2.02659 2.02308 2.07963 2.02139 2.18217 2.06351 2.07811 2.08361 2.12146 2.15008 2.04258 2.09053 2.13666 2.02177 2.12475 2.02766 2.22662 2.02891 2.06224 2.08581 2.13514 2.09671 2.09150 2.09498 2.08415 2.12730 2.07173 2.05843 2.07081 2.15395 2.11124 2.08834 2.08360 2.23573 2.01730 2.03016 2.05169 2.11279 2.11870 0.00588 -3.13662 -3.13465 0.00603 0.00260 -3.13920 -3.14000 0.00138 3.14057 -0.00080 0.00135 -3.13952 3.14120 -0.00059 -0.00065 3.14022 0.00021 -3.14119 3.14088 -0.00052 3.14139 0.00028 3.14119 0.00023 0.00094 -3.14003 3.14037 -0.00135 -0.00029 3.14118 -3.14045 0.00132 0.00026 -3.14115 0.00037 3.14154 -3.14142 -0.00026 -3.14108 0.00032 0.00100 -3.14079 -3.14157 0.00009 0.00015 -3.14137 -0.00003 -3.14147 3.14137 -0.00006 -3.14139 0.00026 0.00013 -3.14141 -0.00016 3.14138 3.14127 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000018 0.002168 0.000486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.051621e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 8 9 9 10 11 12 12 13 13 15 16 16 18 15 7 9 10 19 10 17 14 17 14 24 25 11 17 26 27 12 13 11 14 15 20 16 21 18 18 22 23 1.8284 1.3235 1.414 1.3734 1.0341 1.3562 1.3823 1.3654 1.3709 1.3583 1.0202 1.0389 1.3837 1.3674 1.0173 1.0173 1.4214 1.4238 1.4623 1.4565 1.4039 1.0898 1.4077 1.0964 1.4075 1.4153 1.0948 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 14 14 14 24 2 17 17 26 3 3 12 3 3 4 7 7 10 9 9 15 9 9 16 5 5 6 1 1 12 13 13 18 4 4 5 15 15 16 3 3 3 4 5 6 6 6 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 10 19 19 17 17 24 25 25 11 26 27 27 12 13 13 4 11 11 10 14 14 15 20 20 16 21 21 6 11 11 12 18 18 18 22 22 5 8 8 16 23 23 131.427 117.4496 111.1233 116.1149 115.9134 119.1606 115.8098 125.0296 118.2382 119.0706 119.3841 121.5452 123.1933 117.0269 119.7799 122.4233 115.8359 121.7407 116.1818 127.5742 116.2439 118.1597 119.5079 122.3325 120.1324 119.8351 120.0325 119.4186 121.8879 118.6935 117.9415 118.6506 123.4079 120.964 119.652 119.384 128.099 115.5815 116.3195 117.5561 121.052 121.3919 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 10 10 19 19 9 9 19 19 17 17 10 10 17 17 14 14 24 24 25 25 2 2 26 26 27 27 3 3 13 13 3 3 12 12 3 3 4 4 7 7 10 10 9 9 20 20 9 9 21 21 1 1 12 12 13 13 22 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 9 9 9 9 10 10 10 10 10 10 17 17 14 14 17 17 14 14 14 14 11 11 17 17 17 17 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 12 13 12 13 4 11 4 11 3 11 5 8 6 11 4 8 5 11 5 11 10 14 4 5 4 5 15 20 15 20 16 21 16 21 7 14 7 14 5 6 5 6 1 18 1 18 18 22 18 22 16 23 16 23 15 23 15 0.2879 -179.7462 -179.6321 0.3337 0.1933 -179.842 -179.8827 0.0819 179.9113 -0.0513 0.1094 -179.9607 179.9958 -0.0203 -0.073 179.9975 0.0036 -179.9807 179.9524 -0.032 179.9974 0.038 180.0338 -0.0277 0.093 -179.9686 179.9406 -0.0643 -0.0244 179.9708 -179.9421 0.0625 0.025 -179.9704 0.0438 180.0079 -179.9912 -0.0271 -179.9752 0.0087 0.0654 -179.9506 -179.996 0.0068 0.009 -179.9882 -0.0074 -179.9962 179.988 -0.0007 -179.9868 0.0124 0.0104 -179.9904 -0.01 179.9908 179.9788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.59959999999984 AuxInfo=1/0/N:16,18,13,12,15,9,11,14,10,17,1,6,8,3,5,4,7,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.1/rA:27ClO1NN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2;;s3;s3s4;s7s10;s9;s9;s5s6s11;s1s12;s13;s4s5s8;s15s16;s3;s12;s13;s16;s18;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.059034 0.000000 5.190523 3.983790 0.000000 4.993228 4.705697 2.376877 0.000000 7.323725 4.219611 4.222102 2.471305 0.000000 9.126422 2.692259 4.891167 4.174939 2.330744 0.000000 7.871087 1.207110 2.776999 3.699597 3.780225 2.970857 0.000000 5.856206 6.269452 4.729409 2.352591 2.354446 4.685009 5.532353 0.000000 3.985963 5.398987 1.432636 2.951411 5.236853 6.235328 4.195356 5.146656 0.000000 5.632977 3.549989 1.386980 1.363097 2.835145 3.733057 2.441387 3.590178 2.538921 0.000000 7.074721 2.253591 2.445591 2.458872 2.479048 2.451312 1.394321 4.140523 3.822265 1.453652 0.000000 2.688386 6.411843 2.502360 2.878729 5.338488 6.778888 5.212878 4.639647 1.402926 3.100253 4.534986 0.000000 4.500855 5.997103 2.413231 4.318039 6.516594 7.268530 4.853056 6.521826 1.415309 3.731709 4.822138 2.443599 0.000000 7.769863 2.846152 3.736879 2.811762 1.378506 1.363803 2.531627 3.593689 5.002544 2.465500 1.449863 5.451814 6.129973 0.000000 1.728868 7.716427 3.745251 4.207844 6.672581 8.171069 6.510911 5.713129 2.399318 4.481288 5.911352 1.395389 2.771990 6.840662 0.000000 3.986625 7.388824 3.702441 5.289962 7.637928 8.580172 6.240382 7.305473 2.430088 4.942247 6.139041 2.814427 1.393472 7.389766 2.397298 0.000000 5.991317 4.913978 3.635783 1.394485 1.381227 3.577571 4.161902 1.371190 4.344304 2.358332 2.769462 4.187754 5.700706 2.345105 5.456432 6.675780 0.000000 2.692340 8.170433 4.243704 5.264543 7.724065 8.998316 6.977262 6.973324 2.814197 5.266348 6.620194 2.450912 2.429231 7.716305 1.394279 1.400251 6.590746 0.000000 6.037046 3.482319 1.033764 3.285584 4.766884 4.956657 2.337488 5.614464 2.094810 2.063471 2.567728 3.373430 2.529547 4.002421 4.483592 3.914545 4.420770 4.732782 0.000000 2.829395 6.360546 2.787175 2.235802 4.620446 6.305263 5.208571 3.672173 2.185589 2.875616 4.288816 1.095162 3.446576 4.954252 2.165984 3.909391 3.378833 3.435429 3.779792 0.000000 5.589624 5.570405 2.619124 4.827014 6.781927 7.191506 4.522979 7.122743 2.181715 3.973861 4.792667 3.432635 1.088832 6.187962 3.860770 2.150269 6.154701 3.410503 2.296447 4.353642 0.000000 4.850213 8.003724 4.565873 6.314723 8.611395 9.412023 6.909914 8.365087 3.418893 5.866917 6.969362 3.905584 2.153285 8.276631 3.389149 1.091158 7.700635 2.158272 4.593639 5.000540 2.470134 0.000000 2.845358 9.250557 5.331961 6.266036 8.735514 10.072877 8.060260 7.831743 3.902540 6.339914 7.704637 3.433576 3.418011 8.780680 2.165833 2.170042 7.557388 1.088385 5.799673 4.326507 4.310915 2.496744 0.000000 9.710764 3.643768 5.776067 4.752908 2.521049 1.010008 3.980718 4.780584 7.070951 4.536205 3.371758 7.495406 8.165356 2.071499 8.880186 9.447567 3.892662 9.785319 5.918122 6.920262 8.140327 10.311169 10.846440 0.000000 9.653283 1.994460 5.046890 4.794983 3.272249 1.022850 2.655752 5.608838 6.457869 4.088438 2.657864 7.176997 7.345686 2.079050 8.561220 8.706309 4.416698 9.266863 4.899260 6.831004 7.122102 9.458046 10.353443 1.748715 0.000000 6.748646 6.724311 5.641093 3.280157 2.547222 4.785535 6.127755 1.008625 6.137074 4.421368 4.740573 5.646032 7.510191 3.914091 6.700034 8.310957 2.073357 7.971300 6.477249 4.665409 8.078111 9.367540 8.813602 4.665772 5.776356 0.000000 5.037506 6.939132 4.815349 2.536245 3.278699 5.591554 6.084676 1.008843 4.944028 3.891501 4.725290 4.199416 6.290383 4.413981 5.100106 6.903068 2.074692 6.405783 5.785699 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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 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|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 -100.70523 -18.78243 -14.08013 -14.05159 -14.03774 -14.03214 -14.00427 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0.16590 0.49162 0.17171 0.49125 0.17116 1.0856 2.1722 -0.4159 2.4637 -95.9481 -104.9897 -113.8114 16.4498 4.4270 2.0715 8.9683 -0.0733 -8.8950 16.4498 4.4270 2.0715 143.2477 28.7019 14.9364 19.5413 -40.5206 -7.3571 28.1627 -28.0823 0.7748 -6.7321 -5033.0242 -1829.2122 -204.8312 472.9639 30.8831 671.1068 -84.8526 -119.5306 -111.0979 -1378.8570 -1062.7885 -375.8922 -18.0845 -11.1502 124.7708 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 0 255.59959999999984 AuxInfo=1/0/N:16,18,13,12,15,9,11,14,10,17,1,6,8,3,5,4,7,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.1/rA:27ClO1NN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2;;s3;s3s4;s7s10;s9;s9;s5s6s11;s1s12;s13;s4s5s8;s15s16;s3;s12;s13;s16;s18;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.205664 0.000000 5.271607 3.994328 0.000000 5.124287 4.780128 2.392257 0.000000 7.504220 4.259316 4.200190 2.475550 0.000000 9.273456 2.654554 4.823104 4.182224 2.351888 0.000000 7.891254 1.323509 2.671324 3.674221 3.770897 2.953995 0.000000 6.076537 6.291597 4.717266 2.326505 2.326204 4.677316 5.479737 0.000000 4.101326 5.365890 1.413979 3.037322 5.278155 6.188909 4.050606 5.247646 0.000000 5.714496 3.631977 1.373400 1.356209 2.828508 3.722500 2.416286 3.551197 2.540752 0.000000 7.176724 2.323654 2.403091 2.462537 2.467165 2.422051 1.383727 4.101255 3.785115 1.462266 0.000000 2.778397 6.453967 2.494035 2.953784 5.421087 6.807236 5.133328 4.763521 1.421371 3.104975 4.543061 0.000000 4.619468 5.895462 2.419956 4.436937 6.570281 7.191048 4.664424 6.670468 1.423799 3.755032 4.774681 2.461253 0.000000 7.923240 2.898123 3.712217 2.823948 1.365401 1.358336 2.548357 3.556048 5.008005 2.478560 1.456521 5.506613 6.128654 0.000000 1.828421 7.739861 3.745563 4.312203 6.787644 8.209348 6.416708 5.905616 2.423748 4.499471 5.923367 1.403872 2.791059 6.910439 0.000000 4.100399 7.302670 3.718241 5.431903 7.731100 8.535806 6.070000 7.511869 2.453814 4.978071 6.113767 2.836471 1.407720 7.418736 2.414029 0.000000 6.175818 4.943089 3.613543 1.382265 1.370872 3.572660 4.113236 1.367377 4.410552 2.323853 2.733910 4.281707 5.796191 2.319396 5.594049 6.814147 0.000000 2.791441 8.148075 4.262967 5.406191 7.849506 9.011463 6.853197 7.204040 2.850714 5.306145 6.626241 2.475470 2.456634 7.782191 1.407532 1.415342 6.752501 0.000000 6.164678 3.362422 1.034103 3.250607 4.637504 4.746459 2.103813 5.532211 2.101610 1.994802 2.409094 3.400371 2.561771 3.856812 4.525344 3.966350 4.316506 4.794492 0.000000 2.927032 6.426553 2.742305 2.230731 4.680799 6.347590 5.146026 3.738318 2.175715 2.835153 4.288341 1.089763 3.445922 5.000037 2.189727 3.926191 3.429475 3.466873 3.763426 0.000000 5.715871 5.399788 2.629943 4.938862 6.805429 7.059647 4.290293 7.249640 2.186909 3.995268 4.716944 3.453972 1.096403 6.151458 3.887460 2.174562 6.227559 3.447499 2.316614 4.350349 0.000000 4.964231 7.880466 4.588041 6.466780 8.705098 9.346959 6.720811 8.587508 3.444168 5.908670 6.936705 3.931288 2.169162 8.297815 3.409865 1.094820 7.846546 2.173113 4.650346 5.020997 2.498103 0.000000 2.925297 9.228084 5.355883 6.413911 8.875933 10.096154 7.938503 8.087937 3.943573 6.384132 7.716490 3.460569 3.452254 8.856167 2.182349 2.192988 7.735382 1.092934 5.869146 4.365431 4.356971 2.521911 0.000000 9.893243 3.603648 5.724335 4.769386 2.543657 1.020158 3.973935 4.784165 7.053366 4.534407 3.350988 7.553776 8.121632 2.058205 8.956603 9.442196 3.900303 9.839774 5.724051 6.990374 8.040564 10.286426 10.914360 0.000000 9.678482 1.826552 4.855735 4.721534 3.266598 1.038860 2.530567 5.561622 6.265996 3.980736 2.533203 7.075609 7.098952 2.037908 8.456163 8.487037 4.357086 9.116694 4.557109 6.764095 6.810905 9.207230 10.209501 1.826637 0.000000 6.999492 6.717904 5.621444 3.256766 2.492731 4.755947 6.064590 1.017315 6.236440 4.378133 4.685151 5.780799 7.656211 3.849022 6.911416 8.523925 2.063114 8.218526 6.372925 4.751903 8.195541 9.596692 9.093130 4.642794 5.729505 0.000000 5.237721 6.961906 4.798589 2.489585 3.255174 5.583149 6.019033 1.017265 5.050275 3.837685 4.680636 4.310707 6.461099 4.379070 5.295932 7.136043 2.066291 6.655458 5.721522 3.228764 7.169947 8.228435 7.461078 5.762616 6.413383 1.775556 0.000000 0.6631271 0.2033865 0.1556492 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= 196 196 196 196 196 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8515 NPrTT= 43769 LenC2= 7378 LenP2D= 24122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.99D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 198 198 198 198 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1248.85337424813 -1248.95595082738 -0.102576579245 -1249.04782169690 -0.091870869519 -1246.38117292871 2.666648768185 -1248.86379807527 -2.482625146557 -1249.12029784164 -0.256499766376 -1249.14561132411 -0.025313482469 -1249.14937936023 -0.003768036123 -1249.14994813787 -0.000568777632 -1249.14997850041 -0.000030362544 -1249.14998255572 -0.000004055312 -1249.15003281496 -0.000050259237 -1249.15003283945 -0.000000024487 -1249.15003308217 -0.000000242729 -1249.15003324148 -0.000000159304 -1249.15003326861 -0.000000027127 -1249.15003327102 -0.000000002414 -1249.15003327142 -0.000000000398 -1249.15003327140 0.000000000016 -1249.15003327141 -0.000000000005 -1249.15003327 20 1.244821056644e+03 -5.592842474118e+03 1.769681759003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.27094042e-01 8.54617370e-01 -1.63638599e-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 26 27 17 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.013552401 0.041047138 0.012203597 0.116506539 -0.067581394 0.006007304 -0.002434891 0.004979082 -0.000254438 0.007239854 0.007519936 0.001658287 -0.006224910 0.002141619 -0.000023869 0.000734290 -0.008629230 -0.000367399 -0.122579977 0.054606962 -0.007118025 0.000669518 -0.007485035 -0.000923260 0.018593302 -0.012693239 -0.000528251 -0.002990236 0.000919164 0.000032182 0.002557634 0.010109827 0.000650802 0.005544856 0.009981589 0.004881543 0.003497442 -0.002665701 0.000155907 0.002101782 0.013361221 0.000353522 0.007603455 -0.023175247 -0.006821070 -0.007305532 -0.007105391 -0.003038232 -0.000513385 -0.019141409 -0.000435379 -0.009044608 -0.001223789 -0.002174937 0.007203700 0.006295750 0.000493390 -0.000671787 -0.005239844 -0.002837418 0.003036459 -0.004080370 -0.001102469 -0.001804519 -0.001662701 -0.000878022 -0.003282996 0.001447534 -0.000106168 0.002779274 0.011413374 0.000556958 -0.007785032 -0.003747181 -0.000639347 0.008815086 0.001048980 0.000848116 -0.008692916 -0.000441644 -0.000593325 0.122579977 0.022582332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1249.17326696102 -1249.17329500792 -0.000028046899 -1249.17329375705 0.000001250876 -1249.17329520912 -0.000001452076 -1249.17329524064 -0.000000031521 -1249.17329526225 -0.000000021609 -1249.17329526302 -0.000000000771 -1249.17329526307 -0.000000000048 -1249.17329526308 -0.000000000013 -1249.17329526308 0.000000000007 -1249.17329526 10 1.244307097077e+03 -5.573744993415e+03 1.760326275475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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 -100.702824 -18.776601 -14.078893 -14.057649 -14.043019 -14.035161 -14.013013 -14.009766 -10.033008 -10.015192 -10.015020 -9.973813 -9.972112 -9.952958 -9.925973 -9.923001 -9.922075 -9.917414 -9.181865 -7.007578 -6.993941 -6.993578 -0.997934 -0.949334 -0.909869 -0.884628 -0.840594 -0.814956 -0.807934 -0.771547 -0.753857 -0.696221 -0.679917 -0.651649 -0.618594 -0.589103 -0.574500 -0.567047 -0.536137 -0.524688 -0.499886 -0.490526 -0.462113 -0.453135 -0.442170 -0.437085 -0.431247 -0.416377 -0.415310 -0.398725 -0.390854 -0.382798 -0.374665 -0.348163 -0.345576 -0.332295 -0.328710 -0.322410 -0.297887 -0.280994 -0.269532 -0.268290 -0.236230 -0.230651 -0.224487 -0.223713 -0.204118 -0.174463 -0.123973 -0.065645 -0.052228 -0.031982 -0.023067 -0.016999 0.049611 0.068220 0.068881 0.080858 0.089993 0.094704 0.102107 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5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22402 0.97459 1.01033 1.08704 0.93049 1.80108 1.78420 1.80230 0.22746 0.22881 0.22796 0.90178 0.68652 0.91095 0.93092 0.61861 0.98192 1.13271 0.85897 0.98064 0.94922 1.03711 1.23737 1.01640 0.27239 0.43779 0.40582 1.15906 0.83115 0.81949 0.76192 0.96707 1.02299 1.14803 0.09285 0.20397 0.43997 1.15961 0.83044 0.87237 0.74455 1.06127 0.96289 0.94814 0.21021 0.03169 0.32662 1.15964 0.83046 0.87726 0.72109 1.04187 0.96644 0.95700 0.17188 0.04822 0.32588 1.15914 0.83119 0.82846 0.76427 0.96572 1.04016 1.12899 0.18321 0.22258 0.48539 1.16011 0.82989 0.92087 0.79615 1.04573 0.95407 0.78405 0.15923 0.12466 0.25736 1.15909 0.83131 0.82739 0.72635 1.01229 0.96452 1.17321 0.18456 0.18309 0.50514 1.17439 0.81410 0.76677 0.30790 0.81847 0.94498 0.80860 -0.07548 -0.21827 0.19329 1.17439 0.81404 0.77684 0.27339 0.89094 0.88971 0.77338 0.04013 -0.03478 0.17492 1.17416 0.81402 0.74920 0.39764 0.89672 0.85234 0.89478 0.05703 0.03983 0.26377 1.17431 0.81400 0.74994 0.54238 0.92539 0.92769 0.78765 -0.03795 0.16702 0.22529 1.17433 0.81412 0.74762 0.55658 0.91463 0.92041 0.79413 0.12538 0.16658 0.25473 1.17445 0.81406 0.78263 0.23853 0.88962 0.88984 0.75821 0.05161 0.01518 0.17404 1.17451 0.81390 0.74871 0.67510 0.93916 0.76674 0.82235 -0.05635 -0.05144 0.24926 1.17442 0.81415 0.75776 0.51254 0.92430 0.92338 0.75638 0.01717 0.05674 0.23848 1.17446 0.81426 0.78824 0.22597 0.88692 0.86657 0.76812 0.27437 0.00171 0.18219 1.17437 0.81412 0.75213 0.53112 0.94052 0.89534 0.78486 0.15107 0.00093 0.23084 0.47487 0.16796 0.50162 0.16691 0.51389 0.24581 0.51457 0.25095 0.51116 0.23009 0.48679 0.18605 0.45597 0.17618 0.48672 0.17232 0.48667 0.17300 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 Cl O N N N N N N C C C C C C C C C C H H H H H H H H H -0.072798 -0.328415 -0.446514 -0.147798 -0.099740 -0.609111 -0.032112 -0.566938 0.465252 0.227027 -0.139496 -0.275722 -0.468521 0.211829 -0.081937 -0.175340 0.017184 -0.275291 0.357164 0.331462 0.240291 0.234481 0.258744 0.327159 0.367851 0.340959 0.340329 0.00000 4.33807874e-01 9.35278633e-01 1.56579257e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1026 2.3772 0.3980 2.6506 -97.5514 -107.3216 -114.8360 20.6794 3.6891 2.2385 9.0183 -0.7519 -8.2664 20.6794 3.6891 2.2385 139.6480 19.4454 39.4279 20.9240 -47.3722 11.4912 33.0839 -26.9239 24.2804 -5.5312 -5179.7199 -1933.0445 -181.0545 549.8321 -93.4602 705.0181 -42.4160 -204.5445 -90.7509 -1418.2130 -1094.9786 -392.1413 -10.2319 -21.3854 124.9878 0 -1249.1732953 2.314E-9 3.464E-5 6.704885,-0.5590362,-6.1458488,15.3746627,2.7427416,1.6643004 C01 [X(C10H9Cl1N6O1)] 0.4338079 0.9352786 0.1565793 @ -0.000009681 0.000035137 0.000008205 0.000024332 -0.000012376 -0.000014071 -0.000001040 0.000045752 -0.000011632 -0.000003563 0.000008371 0.000036160 0.000017122 -0.000007338 0.000040841 0.000044953 -0.000007389 -0.000006161 -0.000030096 0.000027922 0.000024713 -0.000006728 0.000044904 0.000051724 -0.000005982 -0.000035839 0.000030860 0.000003163 -0.000070847 0.000034052 0.000005926 0.000035570 -0.000019143 -0.000041762 0.000069832 -0.000001595 -0.000024325 0.000006085 -0.000012134 -0.000057193 -0.000053076 0.000019149 0.000062523 -0.000118716 -0.000013688 0.000031734 0.000014106 0.000007037 -0.000011281 0.000024206 -0.000168835 -0.000025457 0.000045049 0.000008302 0.000015959 -0.000024930 -0.000023984 0.000005762 0.000003410 0.000003126 -0.000005977 0.000017025 -0.000000529 -0.000002626 0.000009284 -0.000000675 0.000015954 -0.000000665 0.000002475 -0.000024759 -0.000014221 -0.000002957 0.000011464 0.000005186 -0.000003817 -0.000005582 -0.000025343 0.000005049 0.000017157 -0.000021098 0.000007527 255.59959999999984 AuxInfo=1/0/N:16,18,13,12,15,9,11,14,10,17,1,6,8,3,5,4,7,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.1/rA:27ClO1NN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2;;s3;s3s4;s7s10;s9;s9;s5s6s11;s1s12;s13;s4s5s8;s15s16;s3;s12;s13;s16;s18;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000243515 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H9ClN6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.59959999999984 0 1 AuxInfo=1/0/N:16,18,13,12,15,9,11,14,10,17,1,6,8,3,5,4,7,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.1/rA:27ClO1NN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2;;s3;s3s4;s7s10;s9;s9;s5s6s11;s1s12;s13;s4s5s8;s15s16;s3;s12;s13;s16;s18;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4841.inp" -scrdir="/scratch/" chk=000243515-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 000243515 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 35 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000177 0.000047 0.032293 0.008044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.362473e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1319.9383333514 206 480 206 68 68 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 27 27 27 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 0 255.59959999999984 AuxInfo=1/0/N:16,18,13,12,15,9,11,14,10,17,1,6,8,3,5,4,7,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.1/rA:27ClO1NN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2;;s3;s3s4;s7s10;s9;s9;s5s6s11;s1s12;s13;s4s5s8;s15s16;s3;s12;s13;s16;s18;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.205664 0.000000 5.271607 3.994329 0.000000 5.124286 4.780128 2.392257 0.000000 7.504219 4.259316 4.200191 2.475551 0.000000 9.273455 2.654554 4.823103 4.182224 2.351888 0.000000 7.891253 1.323510 2.671324 3.674221 3.770897 2.953996 0.000000 6.076537 6.291597 4.717266 2.326505 2.326204 4.677315 5.479737 0.000000 4.101326 5.365890 1.413979 3.037321 5.278155 6.188908 4.050605 5.247646 0.000000 5.714495 3.631977 1.373400 1.356209 2.828508 3.722499 2.416286 3.551197 2.540752 0.000000 7.176724 2.323654 2.403091 2.462537 2.467165 2.422050 1.383728 4.101255 3.785115 1.462266 0.000000 2.778397 6.453967 2.494034 2.953783 5.421086 6.807235 5.133328 4.763520 1.421371 3.104975 4.543060 0.000000 4.619468 5.895463 2.419956 4.436936 6.570281 7.191048 4.664423 6.670467 1.423799 3.755032 4.774681 2.461253 0.000000 7.923239 2.898123 3.712217 2.823948 1.365401 1.358336 2.548357 3.556048 5.008005 2.478560 1.456520 5.506612 6.128653 0.000000 1.828421 7.739861 3.745563 4.312203 6.787644 8.209348 6.416707 5.905616 2.423747 4.499471 5.923367 1.403872 2.791058 6.910439 0.000000 4.100399 7.302670 3.718241 5.431903 7.731100 8.535805 6.069999 7.511869 2.453815 4.978072 6.113768 2.836472 1.407720 7.418736 2.414029 0.000000 6.175818 4.943088 3.613543 1.382265 1.370872 3.572660 4.113235 1.367377 4.410551 2.323853 2.733910 4.281707 5.796190 2.319396 5.594049 6.814148 0.000000 2.791441 8.148076 4.262967 5.406191 7.849506 9.011463 6.853197 7.204040 2.850715 5.306146 6.626242 2.475471 2.456634 7.782191 1.407532 1.415342 6.752501 0.000000 6.164678 3.362422 1.034103 3.250607 4.637504 4.746459 2.103813 5.532211 2.101610 1.994802 2.409095 3.400371 2.561771 3.856811 4.525343 3.966350 4.316506 4.794493 0.000000 2.927031 6.426553 2.742305 2.230731 4.680800 6.347591 5.146027 3.738319 2.175715 2.835153 4.288342 1.089762 3.445921 5.000038 2.189726 3.926191 3.429476 3.466873 3.763426 0.000000 5.715871 5.399789 2.629943 4.938861 6.805430 7.059646 4.290292 7.249640 2.186909 3.995268 4.716944 3.453972 1.096403 6.151457 3.887460 2.174562 6.227559 3.447500 2.316614 4.350349 0.000000 4.964230 7.880466 4.588041 6.466779 8.705098 9.346958 6.720810 8.587507 3.444167 5.908670 6.936705 3.931288 2.169162 8.297814 3.409865 1.094819 7.846545 2.173113 4.650346 5.020997 2.498102 0.000000 2.925297 9.228084 5.355883 6.413910 8.875933 10.096153 7.938503 8.087938 3.943573 6.384132 7.716490 3.460569 3.452254 8.856167 2.182349 2.192988 7.735382 1.092933 5.869146 4.365431 4.356971 2.521911 0.000000 9.893243 3.603647 5.724335 4.769387 2.543657 1.020158 3.973936 4.784165 7.053366 4.534406 3.350988 7.553776 8.121631 2.058205 8.956603 9.442196 3.900303 9.839774 5.724051 6.990374 8.040564 10.286425 10.914360 0.000000 9.678481 1.826553 4.855736 4.721534 3.266598 1.038860 2.530568 5.561622 6.265996 3.980737 2.533203 7.075609 7.098952 2.037908 8.456163 8.487037 4.357086 9.116695 4.557109 6.764096 6.810906 9.207230 10.209501 1.826636 0.000000 6.999491 6.717904 5.621444 3.256767 2.492731 4.755947 6.064590 1.017315 6.236440 4.378134 4.685151 5.780799 7.656210 3.849022 6.911416 8.523925 2.063115 8.218526 6.372925 4.751903 8.195542 9.596692 9.093131 4.642794 5.729505 0.000000 5.237720 6.961906 4.798589 2.489585 3.255174 5.583149 6.019033 1.017266 5.050274 3.837685 4.680636 4.310706 6.461099 4.379070 5.295931 7.136043 2.066291 6.655457 5.721522 3.228764 7.169946 8.228435 7.461078 5.762616 6.413383 1.775556 0.000000 C10H9ClN6O 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 0 255.59959999999984 AuxInfo=1/0/N:16,18,13,12,15,9,11,14,10,17,1,6,8,3,5,4,7,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.1/rA:27ClO1NN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2;;s3;s3s4;s7s10;s9;s9;s5s6s11;s1s12;s13;s4s5s8;s15s16;s3;s12;s13;s16;s18;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6631271 0.2033865 0.1556492 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= 8515 NPrTT= 43769 LenC2= 7378 LenP2D= 24122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.99D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1248.88039892903 -1248.96680546434 -0.086406535311 -1248.94984206078 0.016963403565 -1246.86344713702 2.086394923757 -1246.86340199949 0.000045137525 -1246.89870628918 -0.035304289685 -1246.95870934328 -0.060003054102 -1238.06539945599 8.893309887294 -1248.31988685819 -10.254487402202 -1248.81198555213 -0.492098693946 -1248.98649690928 -0.174511357143 -1249.15472840902 -0.168231499744 -1249.16886645671 -0.014138047692 -1249.17255305191 -0.003686595191 -1249.17318756829 -0.000634516386 -1249.17324360665 -0.000056038360 -1249.17325885699 -0.000015250340 -1249.17326583680 -0.000006979812 -1249.17326756514 -0.000001728336 -1249.17326805203 -0.000000486892 -1249.17326809653 -0.000000044500 -1249.17326809909 -0.000000002557 -1249.17326809942 -0.000000000337 -1249.17326809943 -0.000000000001 -1249.17326809944 -0.000000000012 -1249.17326810 25 1.244306940776e+03 -5.573744489702e+03 1.760325947475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 939524096 MDV= 712072196 LenX= 712072196 LenY= 712029319 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746192. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.12D-14 1.19D-09 XBig12= 9.25D+02 2.05D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.12D-14 1.19D-09 XBig12= 2.95D+02 3.15D+00. 81 vectors produced by pass 2 Test12= 1.12D-14 1.19D-09 XBig12= 1.29D+00 1.45D-01. 81 vectors produced by pass 3 Test12= 1.12D-14 1.19D-09 XBig12= 1.14D-03 3.61D-03. 75 vectors produced by pass 4 Test12= 1.12D-14 1.19D-09 XBig12= 3.31D-07 5.54D-05. 21 vectors produced by pass 5 Test12= 1.12D-14 1.19D-09 XBig12= 2.56D-11 5.56D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.19D-09 XBig12= 3.51D-15 6.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 422 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.494 -6.018 222.996 -0.188 -0.014 62.621 561.182 -87.870 573.327 -0.684 0.276 93.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1700.200S 2018-01-20T18:58:03.000+01:00 -100.70284 -18.77660 -14.07889 -14.05765 -14.04301 -14.03516 -14.01302 -14.00977 -10.03301 -10.01520 -10.01502 -9.97382 -9.97212 -9.95295 -9.92598 -9.92300 -9.92209 -9.91742 -9.18188 -7.00760 -6.99396 -6.99360 -0.99793 -0.94933 -0.90987 -0.88463 -0.84059 -0.81496 -0.80794 -0.77155 -0.75386 -0.69622 -0.67992 -0.65165 -0.61860 -0.58910 -0.57450 -0.56705 -0.53614 -0.52469 -0.49988 -0.49053 -0.46212 -0.45313 -0.44217 -0.43709 -0.43125 -0.41638 -0.41531 -0.39873 -0.39086 -0.38280 -0.37466 -0.34817 -0.34558 -0.33229 -0.32871 -0.32241 -0.29789 -0.28100 -0.26953 -0.26829 -0.23623 -0.23065 -0.22449 -0.22372 -0.20412 -0.17446 -0.12397 -0.06565 -0.05223 -0.03199 -0.02307 -0.01701 0.04961 0.06822 0.06888 0.08085 0.08999 0.09469 0.10211 0.11157 0.12214 0.13669 0.13990 0.15224 0.16482 0.16635 0.18086 0.19446 0.20279 0.20766 0.22648 0.22805 0.24158 0.24419 0.25481 0.26391 0.26966 0.27417 0.29395 0.29933 0.30480 0.30904 0.31698 0.32315 0.32842 0.33653 0.34407 0.35132 0.35730 0.36078 0.36719 0.37914 0.38062 0.38821 0.39263 0.39833 0.41235 0.41764 0.42224 0.42501 0.43006 0.45362 0.45878 0.46081 0.48194 0.49126 0.50117 0.51384 0.52799 0.53259 0.53419 0.55313 0.57802 0.59503 0.59902 0.61009 0.61873 0.62586 0.63000 0.64271 0.66461 0.67550 0.68591 0.70614 0.70802 0.72246 0.74381 0.76515 0.77156 0.77458 0.79970 0.83830 0.84869 0.85412 0.88082 0.89594 0.89941 0.91630 0.92777 0.95584 0.97667 0.99289 1.00933 1.03995 1.05354 1.08116 1.09881 1.11747 1.13749 1.16430 1.19041 1.22798 1.25247 1.28591 1.35693 1.37244 1.38223 1.41326 1.46176 1.49228 1.56343 1.67923 5.87461 5.90889 5.91256 8.81749 22.25644 22.34458 22.43401 22.52319 22.54295 22.56626 22.62717 22.67177 22.68043 22.76281 31.42696 31.45526 31.46049 31.49598 31.53705 31.55714 41.50550 217.72044 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 Cl O N N N N N N C C C C C C C C C C H H H H H H H H H -0.072857 -0.328406 -0.446627 -0.147683 -0.099637 -0.609091 -0.032133 -0.566967 0.465322 0.227198 -0.139254 -0.275814 -0.468479 0.211754 -0.081892 -0.175308 0.016737 -0.275297 0.357158 0.331463 0.240313 0.234474 0.258759 0.327151 0.367840 0.340954 0.340323 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 Cl O N N N N N N C C C C C C C C C C -0.072857 -0.328406 -0.089470 -0.147683 -0.099637 0.085900 -0.032133 0.114310 0.465322 0.227198 -0.139254 0.055649 -0.228167 0.211754 -0.081892 0.059165 0.016737 -0.016538 0.00000 2.45344710e-01 1.01324113e+00 9.52978716e-03 2.93493563e+02 -6.01753968e+00 2.22995831e+02 -1.88113829e-01 -1.35678664e-02 6.26207452e+01 -5.8921 -0.0011 -0.0011 0.0026 2.7990 4.5010 28.4991 53.6650 68.5679 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4919 53.6560 68.5679 87.9695 155.3282 177.4676 186.8822 206.6170 235.3178 239.4481 283.0857 316.7221 323.7187 337.4295 350.8066 386.3809 411.2335 441.8235 481.2421 536.1417 546.0621 566.0174 568.5756 584.7685 618.7327 641.7764 672.4376 679.8249 685.8437 722.1949 740.0067 772.3924 774.9820 783.3687 843.8505 856.9081 874.9812 890.7637 920.6802 959.5027 968.0300 980.6569 1007.7014 1070.3959 1086.5107 1140.0160 1157.4112 1180.0949 1226.0374 1251.7162 1269.2368 1284.9964 1330.9000 1372.2293 1391.9064 1433.4217 1445.0095 1474.9792 1478.0288 1492.4423 1548.5949 1570.8487 1588.9988 1598.5961 1611.5609 1625.6949 3130.7644 3155.4489 3180.8631 3198.7430 3224.8523 3355.6316 3548.5483 3600.9343 3707.1617 8.0626 5.4285 8.9501 6.8322 12.0336 6.1420 4.9265 7.9162 6.7816 7.6496 6.1364 5.6265 3.5221 4.1662 5.1064 11.5968 8.0123 3.1558 4.0596 1.2152 8.1384 3.6474 1.1614 7.5571 1.4004 6.5010 4.1846 6.7132 2.1321 10.3705 6.7423 1.8273 8.1686 2.9178 1.1978 1.2554 6.2190 1.3786 1.4079 2.5250 1.3364 6.0631 3.4307 1.9884 1.6680 3.0066 2.3717 1.0855 5.7213 2.7044 1.8368 2.8933 3.4230 5.6847 6.9256 2.9226 3.7768 2.9196 2.0378 2.3672 4.0534 2.9505 2.6916 2.9087 6.5194 2.1941 1.0887 1.0929 1.0975 1.0933 1.0635 1.0759 1.0446 1.0895 1.1059 0.0039 0.0092 0.0248 0.0312 0.1711 0.1140 0.1014 0.1991 0.2213 0.2584 0.2897 0.3325 0.2175 0.2795 0.3703 1.0200 0.7983 0.3630 0.5539 0.2058 1.4298 0.6885 0.2212 1.5226 0.3159 1.5776 1.1148 1.8280 0.5909 3.1868 2.1754 0.6423 2.8906 1.0550 0.5026 0.5431 2.8052 0.6445 0.7032 1.3696 0.7378 3.4354 2.0526 1.3423 1.1601 2.3022 1.8719 0.8906 5.0670 2.4965 1.7434 2.8148 3.5723 6.3068 7.9055 3.5380 4.6464 3.7423 2.6229 3.1065 5.7272 4.2895 4.0041 4.3795 9.9759 3.4166 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