Gaussian 09 GINC-KIMIK2072 CBGUSER 000035177 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 315.74089999999984 0 1 AuxInfo=1/0/N:14,15,11,12,19,20,16,10,17,18,13,1,8,9,4,7,5,6,2,3/E:(1,2)(3,4)(5,6)(9,10)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.2,17.2,18.2,19.1,20.1/rA:25ClS1S1NN2N2N2N2N2C3C3C3C3C3C3C3C3C3C2C2HHHHH/rB:;;;;;;;;s4;s10;s10;s4s5s6;s11;s12;s1s14s15;s5s7s8;s6s7s9;s2s8;s3s9;s4;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25786.inp" -scrdir="/scratch/" chk=000035177.chk nprocshared=4 mem=3GB #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 000035177 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 35 32 32 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 31.9720718 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 19 20 10 13 21 13 17 13 18 17 18 17 19 18 20 11 12 14 22 15 23 16 24 16 25 1.7209 1.5941 1.5942 1.4103 1.4085 1.0156 1.3442 1.3428 1.3442 1.3428 1.3429 1.3427 1.3958 1.1814 1.396 1.1814 1.3948 1.3949 1.3949 1.0871 1.3948 1.0849 1.3949 1.087 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 13 13 17 17 18 4 4 11 10 10 14 10 10 15 4 4 5 11 11 16 12 12 16 1 1 14 5 5 7 6 6 7 4 4 4 5 6 7 8 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 13 21 21 17 18 18 19 20 11 12 12 14 22 22 15 23 23 5 6 6 16 24 24 16 25 25 14 15 15 7 8 8 7 9 9 132.6351 114.3343 112.5803 113.4883 113.4892 113.3666 113.401 113.3916 120.0011 119.9958 120.0031 119.9956 120.7143 119.2901 119.9964 122.4744 117.4761 116.7973 116.812 126.3906 120.0054 119.1962 120.7984 120.007 119.2169 120.7734 120.0008 120.0067 119.9925 126.6311 116.6813 116.6875 126.6341 116.6726 116.6932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 2 3 2 3 19 20 19 20 8 9 8 9 3 1 3 1 -1 -1 -2 -2 180.7819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2522 180.4653 180.9121 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 13 13 21 21 10 10 21 21 17 17 13 13 18 18 13 13 18 18 17 17 19 19 20 20 4 4 12 12 4 4 11 11 10 10 22 22 10 10 23 23 11 11 24 24 12 12 25 25 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 13 13 13 13 13 13 17 17 13 13 18 18 17 17 18 18 17 17 18 18 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 11 12 11 12 5 6 5 6 4 6 7 8 4 5 7 9 5 8 6 9 5 7 6 7 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 1 15 1 15 1 14 1 14 -150.0413 29.9595 21.5272 -158.472 -179.9482 0.077 8.3713 -171.6036 -179.9506 0.0215 -0.0043 -179.9911 179.9396 -0.0325 0.0288 -179.9998 0.0012 179.988 -0.0147 -179.9861 89.983 -90.0051 -89.9762 89.9981 -179.9989 0.0585 0.0002 -179.9423 -179.998 2.7184 0.0028 -177.2808 0.0 179.9942 179.9433 -0.0624 -0.0061 -179.4173 177.4109 -2.0002 179.9524 -0.0033 -0.0417 -179.9974 -179.9493 0.0064 -0.5475 179.4082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 150 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= 10153 NPrTT= 51153 LenC2= 8180 LenP2D= 25967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.18D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01202 0.01569 0.01674 0.01717 0.01749 0.01978 0.02070 0.02152 0.02157 0.02157 0.02157 0.02157 0.02158 0.02162 0.02232 0.02286 0.02416 0.02431 0.02441 0.02466 0.03292 0.04909 0.07619 0.10323 0.12142 0.15714 0.15985 0.16000 0.16002 0.16014 0.18855 0.21959 0.22888 0.23305 0.24802 0.25000 0.25000 0.25007 0.25051 0.25128 0.25325 0.25485 0.27796 0.28874 0.35155 0.35159 0.35168 0.35493 0.42266 0.42432 0.43737 0.44706 0.45083 0.46091 0.46306 0.46460 0.46521 0.46864 0.49693 0.51108 0.51749 0.52373 0.52493 0.54563 0.56200 0.56533 0.59353 1.14765 1.15790 RFO step: Lambda=-8.84738094D-06. 1 2 0.00087239 0.00000018 0.00231565 0.00231560 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 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 3.43908 3.05677 3.05653 2.68674 2.59342 1.93701 2.61792 2.56798 2.59399 2.58634 2.60510 2.58690 2.58321 2.28357 2.58377 2.28391 2.68702 2.68392 2.66090 2.07304 2.66596 2.06073 2.66268 2.06640 2.66048 2.06688 2.29501 2.03463 1.95351 2.00147 1.99496 1.98028 3.13824 3.14107 2.03376 2.16172 2.08770 2.10597 2.09822 2.07900 2.08878 2.08828 2.10612 1.98527 2.11922 2.17870 2.07517 2.10277 2.10524 2.09132 2.09233 2.09953 2.08077 2.08498 2.11744 2.20139 2.04916 2.03264 2.20957 2.03632 2.03729 3.14711 3.13426 3.14180 3.13664 3.10952 -0.03642 -0.02154 3.11569 -3.13002 0.01272 0.00143 -3.13902 3.14085 -0.00193 -0.00143 3.13923 -3.13934 0.00352 -0.00211 3.13518 0.00264 -3.13803 -0.00072 -3.13801 1.67984 -1.46260 -1.66815 1.46958 3.13579 -0.00827 -0.00165 3.13749 -3.13595 0.01031 0.00116 -3.13576 0.00034 3.14089 -3.13882 0.00173 0.00061 3.14063 3.13748 -0.00568 -3.14047 0.00147 0.00217 -3.13908 3.13999 -0.00195 -0.00003 3.14122 0.00045 0.00000 -0.00001 -0.00001 -0.00016 -0.00006 0.00046 0.00017 0.00056 -0.00016 0.00025 0.00055 -0.00030 0.00010 -0.00030 0.00006 0.00008 -0.00006 -0.00013 -0.00002 -0.00010 0.00001 -0.00004 -0.00005 -0.00022 -0.00003 -0.00002 -0.00006 0.00008 -0.00009 -0.00003 0.00004 0.00009 0.00001 -0.00009 0.00003 0.00006 -0.00002 -0.00002 0.00003 -0.00009 -0.00011 0.00020 0.00012 -0.00015 0.00003 -0.00012 0.00009 0.00003 0.00001 0.00002 -0.00002 -0.00005 -0.00011 0.00016 0.00003 -0.00010 0.00007 0.00002 -0.00003 0.00002 -0.00072 0.00091 0.00006 0.00045 0.00012 0.00014 0.00007 0.00009 -0.00009 -0.00009 -0.00004 -0.00004 0.00005 0.00005 -0.00005 0.00003 0.00001 0.00001 -0.00009 0.00020 -0.00002 -0.00010 0.00009 -0.00019 -0.00004 0.00004 -0.00013 0.00013 0.00004 0.00007 0.00002 0.00005 -0.00004 -0.00009 -0.00001 -0.00006 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00004 0.00007 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00015 -0.00007 -0.00007 0.00010 0.00013 0.00002 -0.00024 -0.00010 -0.00044 0.00008 -0.00001 -0.00023 0.00045 0.00002 0.00045 0.00003 -0.00009 0.00002 0.00009 0.00001 0.00009 -0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00024 -0.00006 -0.00018 -0.00001 0.00004 -0.00014 -0.00168 -0.00150 0.00006 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00012 0.00016 -0.00028 -0.00023 0.00019 0.00004 0.00000 -0.00002 0.00002 -0.00017 0.00006 0.00010 -0.00008 -0.00002 0.00009 0.00006 0.00003 -0.00009 0.00002 -0.00012 0.00010 -0.00150 0.00445 -0.00067 0.00001 -0.00202 -0.00208 -0.00153 -0.00159 0.00045 0.00087 -0.00002 0.00039 0.00041 -0.00002 -0.00050 0.00043 0.00027 0.00074 -0.00108 0.00104 0.00023 -0.00070 0.00063 -0.00149 -0.00049 0.00035 -0.00084 0.00106 -0.00013 -0.00064 -0.00007 -0.00058 0.00022 0.00077 0.00015 0.00071 -0.00023 -0.00006 0.00028 0.00045 0.00005 -0.00040 -0.00050 -0.00096 0.00040 0.00044 0.00023 0.00028 -0.00031 -0.00036 0.00015 0.00010 0.00015 0.00020 0.00019 -0.00024 -0.00062 -0.00015 0.00122 0.00048 0.00210 -0.00053 0.00017 0.00131 -0.00156 0.00022 -0.00152 0.00017 0.00041 -0.00011 -0.00045 -0.00005 -0.00042 0.00008 0.00009 -0.00008 -0.00029 -0.00001 -0.00065 -0.00009 0.00076 -0.00009 -0.00017 0.00046 0.00429 0.00348 -0.00051 0.00029 0.00023 0.00006 -0.00002 -0.00003 -0.00059 -0.00094 0.00154 0.00096 -0.00086 -0.00010 -0.00025 0.00029 -0.00004 0.00058 -0.00014 -0.00044 0.00020 -0.00017 -0.00003 -0.00009 -0.00040 0.00049 -0.00001 0.00022 -0.00020 -0.00542 0.00286 0.00277 0.00523 0.01269 0.01375 0.00893 0.00999 -0.00563 -0.00667 -0.00201 -0.00305 0.00050 0.00158 -0.00023 -0.00006 -0.00040 -0.00156 0.00017 0.00289 -0.00095 -0.00111 0.00098 -0.00174 -0.00011 0.00004 -0.00143 0.00101 0.00170 0.00417 0.00069 0.00316 -0.00195 -0.00524 -0.00086 -0.00415 0.00064 0.00041 -0.00180 -0.00203 -0.00031 0.00165 0.00301 0.00496 -0.00157 -0.00184 -0.00134 -0.00161 0.00141 0.00168 -0.00055 -0.00028 0.00003 0.00001 0.00001 -0.00001 -0.00004 -0.00001 0.00010 0.00004 0.00017 -0.00004 0.00002 0.00011 -0.00011 0.00002 -0.00011 0.00002 0.00003 -0.00001 -0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00003 -0.00002 0.00005 -0.00001 -0.00001 0.00003 0.00026 0.00020 -0.00005 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00005 -0.00008 0.00013 0.00006 -0.00006 -0.00001 -0.00003 0.00003 0.00000 0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00069 0.00073 0.00021 0.00052 0.00107 0.00117 0.00074 0.00084 -0.00052 -0.00058 -0.00020 -0.00027 0.00009 0.00016 -0.00007 0.00004 -0.00001 -0.00008 -0.00009 0.00039 -0.00007 -0.00018 0.00016 -0.00032 -0.00005 0.00005 -0.00035 0.00009 0.00016 0.00035 0.00006 0.00026 -0.00017 -0.00045 -0.00007 -0.00034 0.00004 0.00004 -0.00015 -0.00016 -0.00003 0.00012 0.00025 0.00040 -0.00012 -0.00014 -0.00011 -0.00013 0.00011 0.00013 -0.00004 -0.00002 3.43911 3.05679 3.05655 2.68673 2.59338 1.93700 2.61802 2.56801 2.59416 2.58630 2.60512 2.58700 2.58310 2.28359 2.58367 2.28393 2.68705 2.68392 2.66087 2.07303 2.66593 2.06073 2.66268 2.06639 2.66046 2.06688 2.29498 2.03461 1.95356 2.00146 1.99494 1.98031 3.13851 3.14126 2.03371 2.16175 2.08772 2.10598 2.09821 2.07900 2.08873 2.08820 2.10624 1.98533 2.11916 2.17869 2.07514 2.10280 2.10524 2.09136 2.09233 2.09950 2.08078 2.08496 2.11744 2.20138 2.04912 2.03268 2.20957 2.03633 2.03728 3.14641 3.13499 3.14201 3.13717 3.11059 -0.03526 -0.02080 3.11653 -3.13054 0.01214 0.00122 -3.13929 3.14095 -0.00177 -0.00150 3.13927 -3.13936 0.00344 -0.00220 3.13558 0.00257 -3.13821 -0.00055 -3.13833 1.67979 -1.46254 -1.66850 1.46967 3.13594 -0.00792 -0.00158 3.13774 -3.13612 0.00987 0.00109 -3.13611 0.00038 3.14092 -3.13897 0.00157 0.00058 3.14075 3.13773 -0.00528 -3.14059 0.00133 0.00206 -3.13921 3.14010 -0.00182 -0.00007 3.14120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000905 0.000176 0.004378 0.000873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.686983e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 19 20 10 13 21 13 17 13 18 17 18 17 19 18 20 11 12 14 22 15 23 16 24 16 25 1.8199 1.6176 1.6174 1.4218 1.3724 1.025 1.3853 1.3589 1.3727 1.3686 1.3786 1.3689 1.367 1.2084 1.3673 1.2086 1.4219 1.4203 1.4081 1.097 1.4108 1.0905 1.409 1.0935 1.4079 1.0937 -DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 10 10 13 13 13 17 17 18 4 4 11 10 10 14 10 10 15 4 4 5 11 11 16 12 12 16 1 1 14 5 5 7 6 6 7 4 4 4 5 6 7 8 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 13 21 21 17 18 18 19 20 11 12 12 14 22 22 15 23 23 5 6 6 16 24 24 16 25 25 14 15 15 7 8 8 7 9 9 131.4943 116.5758 111.9277 114.6757 114.3026 113.4618 179.8082 179.9698 116.5259 123.8572 119.6164 120.6631 120.2189 119.1178 119.6782 119.6495 120.6717 113.7476 121.4221 124.8303 118.8983 120.4801 120.6215 119.8236 119.8819 120.2944 119.2195 119.4603 121.3202 126.1301 117.408 116.4619 126.599 116.6724 116.7282 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 2 3 2 19 20 19 8 9 8 3 1 3 -1 -1 -2 180.3159 -DE/DX = -0.0007|-DE/DX = 0.0009|-DE/DX = 0.0001 179.58 180.0121 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 13 13 21 21 10 10 21 21 17 17 13 13 18 18 13 13 18 18 17 17 19 19 20 20 4 4 12 12 4 4 11 11 10 10 22 22 10 10 23 23 11 11 24 24 12 12 25 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 10 10 10 10 13 13 13 13 13 13 17 17 13 13 18 18 17 17 18 18 17 17 18 18 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 11 12 11 12 5 6 5 6 4 6 7 8 4 5 7 9 5 8 6 9 5 7 6 7 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 1 15 1 15 1 14 1 178.1626 -2.087 -1.2343 178.5161 -179.3369 0.7285 0.0817 -179.8529 179.9577 -0.1103 -0.0817 179.8645 -179.8712 0.2018 -0.121 179.6328 0.1511 -179.7956 -0.041 -179.7948 96.2479 -83.8006 -95.5781 84.2007 179.6673 -0.4738 -0.0943 179.7647 -179.6765 0.5909 0.0666 -179.666 0.0195 179.9597 -179.841 0.0992 0.0347 179.9447 179.7644 -0.3256 -179.9356 0.0843 0.1243 -179.8558 179.908 -0.1119 -0.0016 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 315.74089999999984 AuxInfo=1/0/N:14,15,11,12,19,20,16,10,17,18,13,1,8,9,4,7,5,6,2,3/E:(1,2)(3,4)(5,6)(9,10)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.2,17.2,18.2,19.1,20.1/rA:25ClS1S1NN2N2N2N2N2C3C3C3C3C3C3C3C3C3C2C2HHHHH/rB:;;;;;;;;s4;s10;s10;s4s5s6;s11;s12;s1s14s15;s5s7s8;s6s7s9;s2s8;s3s9;s4;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.811693 0.000000 9.052608 6.611023 0.000000 5.921000 6.218019 6.218778 0.000000 8.195568 4.199116 5.787794 2.344722 0.000000 6.802021 5.787579 4.199427 2.344929 2.399542 0.000000 9.199995 4.199985 4.199588 4.092695 2.399596 2.399479 0.000000 10.475430 2.775402 6.206509 4.675376 2.331195 4.076859 2.331380 0.000000 8.314268 6.207149 2.775438 4.675640 4.077085 2.331252 2.331476 4.662179 0.000000 4.510654 7.505060 6.528423 1.410347 3.718245 2.974484 5.153535 6.035620 5.172766 0.000000 4.000069 8.571860 7.896491 2.429331 4.719589 4.270094 6.374752 7.035557 6.453489 1.394772 0.000000 3.999991 7.905665 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0.000000 8.724335 7.246560 2.826013 4.718694 4.096681 2.328649 2.329597 4.661858 0.000000 4.634067 8.630239 7.535476 1.421763 3.700327 3.031895 5.214961 6.019648 5.259162 0.000000 4.101974 9.420681 8.930358 2.418460 4.678643 4.428865 6.495988 6.994578 6.678977 1.421908 0.000000 4.112769 9.429838 6.675958 2.507703 4.478819 2.956873 5.388000 6.679425 4.799407 1.420271 2.456628 0.000000 7.082767 6.304783 6.286040 1.372379 1.385344 1.372680 2.753939 3.563659 3.550158 2.547616 3.753253 3.126225 0.000000 2.793001 10.820178 9.515090 3.723881 6.024217 5.434228 7.673649 8.351109 7.542326 2.459005 1.408089 2.842000 4.986824 0.000000 2.795406 10.827941 7.438482 3.776747 5.867814 4.315589 6.759923 8.087937 5.940236 2.447770 2.821494 1.410765 4.529780 2.455567 0.000000 1.819882 11.444323 8.835446 4.233724 6.507176 5.370273 7.769575 8.814678 7.209801 2.814187 2.426040 2.438836 5.281631 1.409028 1.407867 0.000000 9.389579 4.192944 6.292302 3.532958 1.358914 2.738804 1.378560 1.366976 3.548766 4.842211 5.946394 5.375919 2.310346 7.248456 6.786615 7.591601 0.000000 8.372248 6.284225 4.193274 3.588739 2.729415 1.368634 1.368927 3.544372 1.367274 4.388539 5.769459 4.278117 2.302996 6.802276 5.591003 6.709812 2.297190 0.000000 11.745469 1.617574 8.196920 5.711202 3.420867 5.314141 3.419945 1.208413 5.737773 7.117320 8.001909 7.849839 4.724489 9.384156 9.254199 9.927347 2.575386 4.702563 0.000000 9.195055 8.193603 1.617447 5.803197 5.305266 3.416640 3.417709 5.740370 1.208591 6.180377 7.598055 5.507344 4.708455 8.329718 6.477652 7.826051 4.708954 2.575865 6.751915 0.000000 6.531584 6.885024 8.214346 1.025022 2.334693 3.257103 4.566387 4.557597 5.532006 2.091902 2.540471 3.395678 1.996180 3.946375 4.539556 4.743464 3.687417 4.298020 5.498088 6.666244 0.000000 4.958505 9.060841 9.677037 2.629076 4.623956 4.935579 6.725471 6.849314 7.253937 2.189837 1.097003 3.453184 3.992563 2.165510 3.918476 3.418154 5.965479 6.201204 7.748628 8.261593 2.298738 0.000000 4.974618 9.069759 5.587642 2.761693 4.248400 2.241054 4.669007 6.257934 3.782360 2.176853 3.443494 1.090489 2.867275 3.932459 2.179217 3.431737 4.903101 3.437609 7.459367 4.429459 3.769892 4.353440 0.000000 2.926879 11.502574 10.607693 4.595049 6.847390 6.469446 8.643883 9.153035 8.615799 3.451684 2.177260 3.935480 5.917056 1.093490 3.445851 2.179609 8.123436 7.833422 10.130102 9.419222 4.633561 2.496612 5.025943 0.000000 2.925556 11.519992 7.089124 4.674003 6.606676 4.752705 7.171985 8.729131 6.004097 3.439794 3.915221 2.173489 5.230088 3.444035 1.093748 2.175295 7.387935 5.902783 9.920696 6.342669 5.514760 5.012187 2.511992 4.345896 0.000000 0.2788682 0.1058136 0.0767096 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= 214 214 214 214 214 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 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= 10153 NPrTT= 51153 LenC2= 7906 LenP2D= 24966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.39D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 205 205 206 206 209 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2005.27102462871 -2005.18482785013 0.086196778572 -2005.41833906528 -0.233511215146 -2005.40316056062 0.015178504664 -2005.55689342317 -0.153732862550 -2005.56969983721 -0.012806414049 -2005.57125064100 -0.001550803785 -2005.57159041519 -0.000339774188 -2005.57160505343 -0.000014638247 -2005.57160782468 -0.000002771246 -2005.57161702165 -0.000009196966 -2005.57161589634 0.000001125308 -2005.57161738758 -0.000001491240 -2005.57161759100 -0.000000203421 -2005.57161770747 -0.000000116469 -2005.57161770958 -0.000000002111 -2005.57161771015 -0.000000000566 -2005.57161771018 -0.000000000040 -2005.57161771026 -0.000000000073 -2005.57161771028 -0.000000000020 -2005.57161771 20 2.000485123782e+03 -8.047505130537e+03 2.382607214444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675756. IVT= 185676 IEndB= 185676 NGot= 402653184 MDV= 24466249 LenX= 24466249 LenY= 24411052 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.76866745e-01 -8.27917573e-01 -2.88300975e-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 17 16 16 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.042914073 0.015052385 -0.002419439 0.007069282 -0.001651069 -0.010383719 0.001412094 0.008873633 -0.009531563 0.028421202 -0.011355038 0.006231697 0.010221596 -0.017157804 0.001061979 0.000631319 0.021047872 0.004518457 0.014302271 0.007737568 0.005618244 -0.042735404 0.004257707 0.084057131 -0.011380906 -0.052464267 0.076883965 0.020760992 0.012267824 0.002383025 -0.002358771 -0.011126219 0.002527552 -0.003449354 0.016440284 -0.009320453 -0.064002878 -0.015838285 -0.014289733 -0.006050688 -0.009811486 0.002018052 0.001259023 0.008109181 -0.002639448 0.025110036 -0.008936939 0.002581206 -0.020601259 -0.004973572 0.022329247 -0.011459976 -0.019639987 0.020582679 0.076110802 -0.020699006 -0.099917672 0.014554816 0.091696453 -0.085594786 0.005150006 -0.008232907 -0.001122007 0.001380152 -0.005636756 0.002434237 0.005641950 -0.000376044 0.002637496 -0.004758842 -0.001923132 0.000843187 -0.002313390 0.004339603 -0.001489339 0.099917672 0.029002030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2005.65226715885 -2005.65279922707 -0.000532068219 -2005.65279067794 0.000008549130 -2005.65280337545 -0.000012697507 -2005.65280786492 -0.000004489468 -2005.65281077927 -0.000002914352 -2005.65281107041 -0.000000291142 -2005.65281047813 0.000000592284 -2005.65281115418 -0.000000676048 -2005.65281118633 -0.000000032157 -2005.65281118722 -0.000000000887 -2005.65281118731 -0.000000000085 -2005.65281118734 -0.000000000032 -2005.65281118735 -0.000000000011 -2005.65281119 14 1.998990301021e+03 -7.874265715339e+03 2.297047318619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675756. IVT= 185676 IEndB= 185676 NGot= 402653184 MDV= 24466249 LenX= 24466249 LenY= 24411052 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.712964 -88.114067 -88.112772 -14.080849 -14.076129 -14.075025 -14.046021 -14.045084 -14.043431 -10.068851 -10.067906 -10.054575 -10.035079 -10.033888 -9.985901 -9.980145 -9.941461 -9.939901 -9.936195 -9.929497 -9.191983 -7.715657 -7.714372 -7.017778 -7.004004 -7.003631 -5.739167 -5.737891 -5.729862 -5.728555 -5.728395 -5.727122 -1.002027 -0.940552 -0.938777 -0.902371 -0.863331 -0.854205 -0.821521 -0.774996 -0.760511 -0.755351 -0.711863 -0.711212 -0.703948 -0.683098 -0.624596 -0.594281 -0.570650 -0.550512 -0.536463 -0.507957 -0.492975 -0.469725 -0.451689 -0.432488 -0.425617 -0.418449 -0.417659 -0.415962 -0.414566 -0.406523 -0.390055 -0.382602 -0.375905 -0.364923 -0.353363 -0.350434 -0.336590 -0.330020 -0.315285 -0.278854 -0.272692 -0.258159 -0.256841 -0.255276 -0.251271 -0.250242 -0.249943 -0.247397 -0.216344 -0.133566 -0.113444 -0.067226 -0.061468 -0.060886 -0.051909 -0.028067 -0.023826 -0.004170 0.015260 0.019712 0.039716 0.051861 0.077497 0.078416 0.108669 0.118004 0.125715 0.133541 0.135867 0.144793 0.145195 0.153591 0.165967 0.187341 0.192172 0.198069 0.200480 0.209888 0.226783 0.230833 0.232030 0.241731 0.243245 0.255340 0.267804 0.270991 0.280967 0.287475 0.295940 0.304799 0.307700 0.312498 0.326889 0.329621 0.346732 0.352933 0.354721 0.359094 0.366239 0.367436 0.379116 0.382285 0.390667 0.391454 0.403552 0.405838 0.410776 0.417829 0.434948 0.440866 0.457643 0.462046 0.497327 0.509330 0.519134 0.531395 0.537147 0.544877 0.546503 0.561836 0.562234 0.568694 0.582532 0.592516 0.595495 0.602229 0.611933 0.614671 0.639881 0.652039 0.656392 0.657525 0.676226 0.680216 0.694908 0.703153 0.720141 0.741956 0.761178 0.771010 0.794771 0.811462 0.817211 0.824984 0.852186 0.857022 0.859341 0.896189 0.908235 0.922283 0.930581 0.956521 0.976568 0.990258 1.019838 1.042870 1.093203 1.129442 1.167693 1.176728 1.205996 1.231677 1.263081 1.279847 1.318158 1.344872 1.385667 1.414762 1.445781 1.475516 5.073222 5.074526 5.076507 5.077899 5.155400 5.156693 5.865195 5.897005 5.899834 7.377425 7.487427 8.800592 22.255573 22.347949 22.366870 22.394831 22.396331 22.413074 22.506041 22.545422 22.598097 22.665957 22.747204 31.412262 31.421511 31.441740 31.479972 31.490596 31.510621 191.612638 191.743239 217.702598 137.016885 121.095872 121.095879 22.044320 22.041306 22.041337 22.044907 22.044640 22.045023 15.957878 15.958057 15.956582 15.954069 15.954111 15.957035 15.956551 15.954661 15.955043 15.954699 15.954182 21.398085 18.391774 18.391745 20.479021 20.497553 20.497622 17.449557 17.449524 17.466761 17.466762 17.468578 17.468544 1.833539 2.100187 2.040922 2.109871 2.172181 2.078486 1.946517 2.283525 2.189756 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9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22402 0.97462 1.01032 1.08872 0.92796 1.78320 1.80184 1.80248 0.22878 0.22731 0.22787 0.67511 0.91253 0.91404 0.58756 0.93856 0.97917 0.74109 1.22727 0.97865 1.00685 1.10862 0.81105 1.79369 1.79922 1.80184 0.21233 0.21109 0.21051 0.63145 0.70504 0.73806 0.43268 0.62819 0.76208 0.74109 1.22727 0.97868 1.00680 1.10903 0.81122 1.80431 1.78866 1.80176 0.20994 0.21346 0.21052 0.77298 0.56432 0.73709 0.80335 0.25806 0.75935 1.15909 0.83117 0.82353 0.74055 0.96915 1.00147 1.16343 0.08038 0.18990 0.45000 1.15973 0.83032 0.88764 0.74440 0.90560 1.12823 0.90280 -0.08034 0.30651 0.30527 1.15971 0.83031 0.88679 0.74007 1.05879 0.97698 0.90938 0.18121 0.04151 0.31170 1.15980 0.83024 0.89668 0.74852 1.08893 0.93631 0.89387 0.20986 -0.02306 0.29506 1.15900 0.83126 0.84087 0.46466 1.03507 1.06430 1.04643 -0.23702 0.04933 0.31739 1.15901 0.83126 0.84110 0.46535 1.08881 1.01044 1.04608 0.29676 -0.48156 0.31648 1.17437 0.81412 0.76435 0.30979 0.81157 0.94569 0.81887 -0.09985 -0.21659 0.20250 1.17434 0.81410 0.74873 0.55649 0.91062 0.92522 0.78990 0.09655 0.16633 0.25787 1.17435 0.81406 0.75412 0.54826 0.94467 0.91841 0.76297 0.05243 0.10635 0.23231 1.17437 0.81426 0.78395 0.21356 0.87244 0.87871 0.79756 0.02583 0.14209 0.18229 1.17438 0.81411 0.75467 0.51515 0.93081 0.91619 0.76914 0.07047 0.01264 0.22485 1.17438 0.81406 0.75337 0.53829 0.90694 0.94494 0.76295 -0.04814 0.12426 0.22975 1.17449 0.81401 0.74964 0.64759 0.76714 0.93767 0.83231 -0.03975 -0.01270 0.25232 1.17431 0.81442 0.77853 0.21019 0.86538 0.88200 0.81981 0.07496 0.13887 0.19275 1.17432 0.81440 0.78062 0.19850 0.90122 0.84940 0.81595 0.19860 -0.01422 0.19197 1.17454 0.81429 0.80426 0.75571 0.92853 0.84526 0.77435 0.22120 0.21110 0.20456 1.17454 0.81429 0.80426 0.75671 0.77315 1.00069 0.77440 0.20515 0.22658 0.20446 0.48729 0.16833 0.51401 0.25158 0.50501 0.17536 0.51095 0.22967 0.51071 0.23109 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 Cl S S N N N N N N C C C C C C C C C C C H H H H H -0.047922 0.200265 0.202102 -0.408677 -0.090168 -0.096445 -0.036209 0.428702 0.426267 0.475169 -0.440167 -0.307944 0.114923 -0.182398 -0.200812 -0.122725 0.048783 0.089254 -0.733794 -0.734204 0.344381 0.234414 0.319637 0.259377 0.258195 0.00000 -6.37160856e-01 -8.84948749e-01 3.59496915e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6195 -2.2493 0.0914 2.7732 -156.8696 -132.9955 -136.2913 6.6487 0.0710 0.1827 -14.8175 9.0567 5.7608 6.6487 0.0710 0.1827 -11.0772 -81.0367 17.3134 -66.5627 -33.9848 6.9166 4.9298 -14.9795 7.1004 1.3333 -12596.5229 -4770.2508 -154.0801 502.0376 29.5407 399.4647 81.2082 26.7845 80.0404 -2699.4706 -2019.3988 -826.5536 27.8198 9.4853 106.7585 0 -2005.6528112 4.757E-9 2.514E-4 -11.01645,6.7334252,4.2830248,4.9431714,0.0527524,0.1358084 C01[X(C11H5Cl1N6S2)] -0.6371609 -0.8849487 0.0359497 @ -0.000429451 0.000138976 -0.000019842 0.000132699 0.000196939 0.000022677 0.000294540 -0.000026270 0.000159905 0.000165702 0.000038648 -0.000314274 0.000251247 -0.000436239 -0.000023380 0.000079307 0.000653898 0.000005367 0.000466718 -0.000043664 0.000111831 -0.000419173 0.000095749 -0.000152302 -0.000363373 -0.000309974 0.000372063 0.000021140 0.000194806 0.000287583 -0.000150431 -0.000034301 -0.000007930 -0.000161220 0.000164274 -0.000280317 -0.000411565 -0.000403643 0.000290942 -0.000049898 -0.000143262 -0.000021985 -0.000137244 -0.000187031 0.000090495 0.000794371 -0.000054444 0.000012299 0.000507274 -0.000048566 0.000273553 -0.000228447 0.000460446 -0.000544358 -0.000106869 -0.000335655 0.000007975 -0.000308414 0.000077639 -0.000343587 -0.000077533 0.000048053 -0.000145105 0.000016428 0.000030376 0.000099331 0.000109530 -0.000101507 0.000146180 0.000018673 0.000055240 0.000021593 -0.000014011 -0.000030488 -0.000048716 315.74089999999984 AuxInfo=1/0/N:14,15,11,12,19,20,16,10,17,18,13,1,8,9,4,7,5,6,2,3/E:(1,2)(3,4)(5,6)(9,10)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.2,17.2,18.2,19.1,20.1/rA:25ClS1S1NN2N2N2N2N2C3C3C3C3C3C3C3C3C3C2C2HHHHH/rB:;;;;;;;;s4;s10;s10;s4s5s6;s11;s12;s1s14s15;s5s7s8;s6s7s9;s2s8;s3s9;s4;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000035177 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H5ClN6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.74089999999984 0 1 AuxInfo=1/0/N:14,15,11,12,19,20,16,10,17,18,13,1,8,9,4,7,5,6,2,3/E:(1,2)(3,4)(5,6)(9,10)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.2,17.2,18.2,19.1,20.1/rA:25ClS1S1NN2N2N2N2N2C3C3C3C3C3C3C3C3C3C2C2HHHHH/rB:;;;;;;;;s4;s10;s10;s4s5s6;s11;s12;s1s14s15;s5s7s8;s6s7s9;s2s8;s3s9;s4;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32388.inp" -scrdir="/scratch/" chk=000035177-Freq.chk nprocshared=4 mem=3GB #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 000035177 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 35 32 32 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 31.9720718 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000811 0.000255 0.207909 0.034256 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.095596e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1572.5752781644 234 536 234 81 81 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 0 315.74089999999984 AuxInfo=1/0/N:14,15,11,12,19,20,16,10,17,18,13,1,8,9,4,7,5,6,2,3/E:(1,2)(3,4)(5,6)(9,10)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.2,17.2,18.2,19.1,20.1/rA:25ClS1S1NN2N2N2N2N2C3C3C3C3C3C3C3C3C3C2C2HHHHH/rB:;;;;;;;;s4;s10;s10;s4s5s6;s11;s12;s1s14s15;s5s7s8;s6s7s9;s2s8;s3s9;s4;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.264183 0.000000 10.010640 9.559660 0.000000 6.053318 7.211551 7.311909 0.000000 8.324805 4.965288 6.922654 2.309517 0.000000 7.068522 6.931715 4.957875 2.394142 2.444517 0.000000 9.499081 4.965083 4.964817 4.124136 2.440532 2.445648 0.000000 10.627288 2.825977 7.251984 4.638612 2.329263 4.105745 2.334200 0.000000 8.724335 7.246561 2.826012 4.718694 4.096681 2.328648 2.329598 4.661859 0.000000 4.634066 8.630239 7.535476 1.421764 3.700327 3.031895 5.214961 6.019648 5.259162 0.000000 4.101975 9.420681 8.930358 2.418460 4.678642 4.428864 6.495987 6.994578 6.678976 1.421907 0.000000 4.112770 9.429838 6.675958 2.507703 4.478819 2.956873 5.388000 6.679425 4.799407 1.420270 2.456628 0.000000 7.082767 6.304783 6.286040 1.372379 1.385344 1.372681 2.753940 3.563659 3.550159 2.547616 3.753252 3.126225 0.000000 2.793001 10.820178 9.515089 3.723881 6.024216 5.434228 7.673649 8.351109 7.542326 2.459005 1.408089 2.842000 4.986823 0.000000 2.795406 10.827942 7.438483 3.776747 5.867814 4.315589 6.759923 8.087938 5.940237 2.447769 2.821494 1.410766 4.529780 2.455566 0.000000 1.819882 11.444323 8.835446 4.233724 6.507175 5.370273 7.769575 8.814678 7.209800 2.814186 2.426040 2.438836 5.281630 1.409027 1.407867 0.000000 9.389579 4.192944 6.292302 3.532958 1.358914 2.738804 1.378560 1.366976 3.548766 4.842212 5.946394 5.375919 2.310346 7.248456 6.786615 7.591601 0.000000 8.372248 6.284225 4.193274 3.588739 2.729416 1.368634 1.368928 3.544373 1.367274 4.388539 5.769459 4.278117 2.302997 6.802275 5.591004 6.709812 2.297190 0.000000 11.745469 1.617574 8.196920 5.711202 3.420867 5.314142 3.419945 1.208413 5.737773 7.117320 8.001909 7.849839 4.724489 9.384156 9.254200 9.927346 2.575386 4.702564 0.000000 9.195055 8.193604 1.617447 5.803198 5.305267 3.416640 3.417709 5.740370 1.208591 6.180377 7.598055 5.507344 4.708456 8.329718 6.477653 7.826052 4.708955 2.575865 6.751916 0.000000 6.531584 6.885024 8.214346 1.025022 2.334693 3.257104 4.566387 4.557597 5.532006 2.091903 2.540471 3.395678 1.996179 3.946375 4.539556 4.743463 3.687417 4.298021 5.498088 6.666245 0.000000 4.958505 9.060841 9.677037 2.629076 4.623956 4.935580 6.725471 6.849314 7.253937 2.189837 1.097004 3.453184 3.992562 2.165510 3.918476 3.418153 5.965479 6.201204 7.748628 8.261593 2.298738 0.000000 4.974618 9.069759 5.587642 2.761694 4.248400 2.241053 4.669007 6.257934 3.782360 2.176853 3.443494 1.090490 2.867275 3.932459 2.179217 3.431737 4.903101 3.437609 7.459367 4.429459 3.769893 4.353440 0.000000 2.926879 11.502574 10.607693 4.595049 6.847389 6.469446 8.643883 9.153035 8.615799 3.451684 2.177260 3.935480 5.917056 1.093491 3.445851 2.179609 8.123436 7.833422 10.130102 9.419223 4.633561 2.496612 5.025943 0.000000 2.925557 11.519992 7.089124 4.674003 6.606675 4.752704 7.171985 8.729131 6.004097 3.439794 3.915221 2.173489 5.230088 3.444035 1.093748 2.175296 7.387936 5.902783 9.920696 6.342670 5.514760 5.012188 2.511992 4.345896 0.000000 C11H5ClN6S2 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 0 315.74089999999984 AuxInfo=1/0/N:14,15,11,12,19,20,16,10,17,18,13,1,8,9,4,7,5,6,2,3/E:(1,2)(3,4)(5,6)(9,10)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.2,17.2,18.2,19.1,20.1/rA:25ClS1S1NN2N2N2N2N2C3C3C3C3C3C3C3C3C3C2C2HHHHH/rB:;;;;;;;;s4;s10;s10;s4s5s6;s11;s12;s1s14s15;s5s7s8;s6s7s9;s2s8;s3s9;s4;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.2788682 0.1058136 0.0767096 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= 10153 NPrTT= 51153 LenC2= 7906 LenP2D= 24966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.39D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 205 206 206 209 209 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2005.40862195232 -2005.38271359016 0.025908362156 -2005.50092886049 -0.118215270326 -2005.17316479367 0.327764066818 -2005.62128545067 -0.448120657003 -2005.64842025664 -0.027134805965 -2005.65232036064 -0.003900103997 -2005.65278315341 -0.000462792776 -2005.65280326715 -0.000020113735 -2005.65281031001 -0.000007042863 -2005.65274576837 0.000064541638 -2005.65274572031 0.000000048065 -2005.65274575508 -0.000000034769 -2005.65274608543 -0.000000330354 -2005.65274614600 -0.000000060574 -2005.65274614846 -0.000000002458 -2005.65274614863 -0.000000000166 -2005.65274614871 -0.000000000079 -2005.65274614870 0.000000000011 -2005.65274615 19 1.998990492269e+03 -7.874265755094e+03 2.297047238513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676132. IVT= 186052 IEndB= 186052 NGot= 402653184 MDV= 24465873 LenX= 24465873 LenY= 24410676 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= 27495 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384497993. 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= 27495 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= 1.59D-14 1.28D-09 XBig12= 1.26D+03 2.22D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.59D-14 1.28D-09 XBig12= 4.61D+02 5.36D+00. 75 vectors produced by pass 2 Test12= 1.59D-14 1.28D-09 XBig12= 5.31D+00 2.95D-01. 75 vectors produced by pass 3 Test12= 1.59D-14 1.28D-09 XBig12= 1.07D-02 1.51D-02. 75 vectors produced by pass 4 Test12= 1.59D-14 1.28D-09 XBig12= 1.02D-05 3.70D-04. 28 vectors produced by pass 5 Test12= 1.59D-14 1.28D-09 XBig12= 2.78D-09 4.98D-06. 3 vectors produced by pass 6 Test12= 1.59D-14 1.28D-09 XBig12= 6.78D-13 1.20D-07. 2 vectors produced by pass 7 Test12= 1.59D-14 1.28D-09 XBig12= 6.04D-16 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 408 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 424.162 37.278 318.888 0.000 -0.499 71.973 771.449 104.494 702.876 -0.274 -1.197 104.646 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1632.400S Mon May 8 11:50:47 2017 -100.71298 -88.11406 -88.11277 -14.08085 -14.07612 -14.07503 -14.04602 -14.04509 -14.04344 -10.06885 -10.06791 -10.05458 -10.03507 -10.03389 -9.98589 -9.98014 -9.94145 -9.93989 -9.93618 -9.92949 -9.19200 -7.71565 -7.71437 -7.01779 -7.00402 -7.00365 -5.73916 -5.73789 -5.72986 -5.72855 -5.72839 -5.72712 -1.00203 -0.94055 -0.93878 -0.90237 -0.86333 -0.85421 -0.82152 -0.77499 -0.76051 -0.75535 -0.71186 -0.71121 -0.70395 -0.68310 -0.62460 -0.59428 -0.57065 -0.55051 -0.53646 -0.50795 -0.49297 -0.46973 -0.45169 -0.43249 -0.42562 -0.41845 -0.41766 -0.41596 -0.41457 -0.40652 -0.39006 -0.38260 -0.37590 -0.36492 -0.35336 -0.35043 -0.33659 -0.33002 -0.31529 -0.27885 -0.27269 -0.25816 -0.25684 -0.25528 -0.25127 -0.25025 -0.24994 -0.24740 -0.21635 -0.13357 -0.11345 -0.06722 -0.06147 -0.06088 -0.05191 -0.02807 -0.02382 -0.00417 0.01526 0.01971 0.03971 0.05186 0.07750 0.07843 0.10863 0.11800 0.12571 0.13352 0.13587 0.14481 0.14519 0.15358 0.16598 0.18739 0.19219 0.19808 0.20048 0.20989 0.22680 0.23080 0.23203 0.24173 0.24331 0.25535 0.26785 0.27098 0.28097 0.28748 0.29594 0.30480 0.30771 0.31250 0.32689 0.32963 0.34681 0.35292 0.35472 0.35910 0.36623 0.36744 0.37923 0.38228 0.39072 0.39152 0.40355 0.40583 0.41080 0.41784 0.43495 0.44087 0.45764 0.46204 0.49732 0.50932 0.51915 0.53138 0.53713 0.54488 0.54650 0.56184 0.56223 0.56869 0.58253 0.59252 0.59545 0.60223 0.61191 0.61466 0.63989 0.65204 0.65639 0.65751 0.67621 0.68017 0.69491 0.70314 0.72012 0.74193 0.76113 0.77099 0.79475 0.81146 0.81721 0.82499 0.85218 0.85701 0.85934 0.89621 0.90823 0.92228 0.93059 0.95656 0.97657 0.99024 1.01982 1.04289 1.09315 1.12945 1.16770 1.17674 1.20598 1.23168 1.26310 1.27984 1.31820 1.34489 1.38567 1.41479 1.44578 1.47551 5.07323 5.07448 5.07651 5.07786 5.15541 5.15674 5.86517 5.89699 5.89985 7.37744 7.48744 8.80057 22.25558 22.34795 22.36687 22.39483 22.39633 22.41308 22.50605 22.54543 22.59811 22.66597 22.74721 31.41226 31.42151 31.44174 31.47997 31.49059 31.51062 191.61264 191.74324 217.70258 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 Cl S S N N N N N N C C C C C C C C C C C H H H H H -0.047988 0.200327 0.202059 -0.408715 -0.090157 -0.096329 -0.036193 0.428650 0.426369 0.475254 -0.440200 -0.307950 0.115131 -0.182434 -0.200819 -0.122673 0.048760 0.088910 -0.733816 -0.734190 0.344391 0.234413 0.319648 0.259372 0.258181 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S S N N N N N N C C C C C C C C C C C -0.047988 0.200327 0.202059 -0.064323 -0.090157 -0.096329 -0.036193 0.428650 0.426369 0.475254 -0.205787 0.011697 0.115131 0.076937 0.057362 -0.122673 0.048760 0.088910 -0.733816 -0.734190 0.00000 5.47267207e-01 -9.44044904e-01 -1.12463763e-03 4.24161849e+02 3.72780612e+01 3.18888092e+02 -4.36699753e-04 -4.98511695e-01 7.19725136e+01 -6.1773 -2.8900 -0.0014 0.0016 0.0025 2.2224 8.6727 13.6225 25.1148 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 8.6658 13.4783 25.1133 39.5095 56.1870 78.7920 82.3929 121.1829 193.7095 197.3361 212.1707 216.7110 244.4676 308.6715 312.4588 340.5374 370.6258 390.9013 402.4008 413.8399 431.0206 443.4337 448.3741 450.8199 507.6250 559.5600 618.2701 650.1062 668.7875 702.2893 706.5602 709.4516 734.2679 737.4107 797.0653 819.8428 823.0322 848.1208 867.9956 902.2746 943.4926 989.4247 995.0110 1036.9938 1073.3479 1076.7520 1119.3421 1187.9449 1208.9862 1245.8733 1278.9672 1306.3970 1350.4717 1375.1552 1398.2833 1413.2851 1442.2363 1481.2196 1494.1472 1556.2997 1598.7779 1605.8035 2179.3764 2202.3292 3126.6706 3167.1279 3173.8202 3197.3782 3512.5198 22.7994 19.7203 13.7660 4.6168 9.6346 11.8621 12.3932 10.2142 11.1572 9.0692 13.0775 13.1078 10.9487 16.5218 5.4846 5.6560 14.4106 11.3865 13.4088 3.0331 12.3868 12.7436 11.3093 12.6398 2.7812 10.2267 7.3693 7.9654 2.2795 7.4572 9.2291 4.4332 2.0933 12.8582 8.9893 1.4327 6.0018 1.3962 10.4296 10.9907 1.3592 1.3120 4.2700 8.8956 4.9484 3.3670 1.3986 1.1208 6.1329 3.5939 2.5707 1.6651 8.8651 7.1989 7.4617 3.9944 8.2475 2.7954 2.5282 5.2952 4.4333 6.2274 12.9050 12.9030 1.0904 1.0914 1.0954 1.0953 1.0753 0.0010 0.0021 0.0051 0.0042 0.0179 0.0434 0.0496 0.0884 0.2467 0.2081 0.3469 0.3627 0.3855 0.9275 0.3155 0.3864 1.1663 1.0251 1.2793 0.3061 1.3558 1.4764 1.3396 1.5135 0.4223 1.8866 1.6597 1.9835 0.6007 2.1670 2.7146 1.3147 0.6650 4.1195 3.3648 0.5674 2.3953 0.5917 4.6297 5.2717 0.7129 0.7568 2.4908 5.6361 3.3589 2.3000 1.0324 0.9319 5.2815 3.2867 2.4775 1.6744 9.5259 8.0208 8.5957 4.7007 10.1075 3.6135 3.3254 7.5565 6.6765 9.4612 36.1137 36.8728 6.2804 6.4503 6.5011 6.5972 7.8163 0.0029 0.0189 0.3568 0.1074 0.3066 0.6766 0.0568 0.0312 0.6863 0.6006 0.0619 0.1687 0.0302 0.1825 2.7267 0.0409 11.5255 1.9131 0.5609 0.0003 9.3253 0.0024 12.7910 0.0786 33.6315 8.8690 1.6073 2.0249 24.0168 0.7182 31.4518 1.1242 21.8923 177.2239 23.2232 58.1395 28.3019 61.7026 6.5315 45.0551 1.6483 2.5706 49.2882 16.9771 36.4298 83.2151 4.6750 2.6401 4.4154 20.3821 61.1725 12.5811 274.3461 162.1653 731.7045 254.2637 1848.8193 33.8509 506.0866 782.8607 177.7656 0.8865 3361.8951 1268.3139 10.2337 1.5948 2.4484 16.0427 58.6776 17 16 16 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.10 0.18 0.00 -0.01 -0.21 0.00 0.70 -0.05 0.00 -0.08 0.03 0.00 -0.08 -0.03 0.00 -0.13 0.00 0.00 -0.13 -0.06 0.00 -0.08 -0.09 0.00 -0.18 -0.03 0.00 -0.08 0.06 0.00 -0.06 0.09 0.00 -0.12 0.07 0.00 -0.10 0.00 0.00 -0.06 0.12 0.00 -0.12 0.11 0.00 -0.10 0.13 0.00 -0.10 -0.06 0.00 -0.15 -0.03 0.00 -0.05 -0.14 0.00 0.24 -0.04 0.00 -0.05 0.02 0.00 -0.03 0.08 0.00 -0.14 0.06 0.00 -0.04 0.14 0.00 -0.15 0.12 0.00 0.04 0.21 0.00 -0.33 0.48 0.00 0.04 -0.17 0.00 0.09 -0.07 0.00 0.09 -0.18 0.00 0.00 -0.12 0.00 0.00 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