Gaussian 09 GINC-KIMIK2032 CBGUSER 000276760 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 170.11109999999996 0 1 AuxInfo=1/0/N:13,12,10,8,11,9,6,7,5,4,2,1,3/E:(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.2,13.2/rA:22N2N2N2N2NNNC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s1s2;s1s3s5;s4s8;s3s6s7;s2;s4s12;s10;s12;s13;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32386.inp" -scrdir="/scratch/" chk=000276760.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 000276760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 2 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 10 12 12 13 8 9 8 12 9 11 10 13 9 17 18 11 19 20 11 21 22 10 14 13 15 16 1.3884 1.3502 1.3734 1.362 1.4118 1.3358 1.3388 1.3675 1.3803 1.0081 1.0177 1.4196 1.0197 1.0128 1.3983 1.0101 1.0286 1.444 1.0937 1.4027 1.0946 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 9 9 17 11 11 19 11 11 21 1 1 2 1 1 3 4 4 8 3 3 6 2 2 13 4 4 12 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 12 11 13 17 18 18 19 20 20 21 22 22 2 10 10 3 5 5 8 14 14 6 7 7 13 15 15 12 16 16 126.5407 117.7121 125.9466 117.8561 120.9347 120.8626 117.9673 114.947 117.0387 112.1584 119.6211 116.9225 113.9277 123.5227 116.786 119.6913 120.6923 127.5724 111.7351 121.7339 118.0119 120.2542 115.6253 128.7902 115.5407 121.6763 116.2574 122.0663 121.3303 116.3692 122.3005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 12 12 8 8 11 11 9 9 13 13 10 10 17 17 18 18 19 19 20 20 21 21 22 22 1 1 2 2 2 2 15 15 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 8 8 9 9 8 8 12 12 9 9 11 11 10 10 13 13 9 9 9 9 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 2 10 3 5 1 10 13 15 1 5 6 7 8 14 12 16 1 3 1 3 3 7 3 7 3 6 3 6 4 14 4 14 4 16 4 16 0.1385 -179.7572 177.3634 -2.7959 -179.8896 0.0033 -0.047 179.9754 2.4754 -177.3887 -166.7016 15.8349 -0.0367 179.9138 -0.0074 179.9937 177.8233 -2.3242 3.5112 -176.6363 -6.7404 171.0685 -141.5252 36.2838 -159.8422 22.6925 -15.5505 166.9842 179.9399 -0.0096 0.0399 -179.9095 0.0513 -179.9498 -179.9724 0.0265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4258 LenP2D= 14660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.99D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00358 0.01417 0.01542 0.01617 0.01691 0.01809 0.01853 0.01863 0.01888 0.02008 0.02032 0.02072 0.02094 0.02111 0.02150 0.02252 0.04963 0.10988 0.12280 0.13530 0.14522 0.15877 0.16000 0.16001 0.16025 0.16053 0.16173 0.16942 0.21454 0.22393 0.23075 0.24661 0.24871 0.25067 0.25089 0.29453 0.34287 0.34378 0.34618 0.36112 0.37891 0.41602 0.42466 0.43381 0.44038 0.44266 0.45550 0.45857 0.46087 0.46267 0.47854 0.48440 0.50065 0.50445 0.51221 0.53282 0.56187 0.59144 1.09264 1.36177 RFO step: Lambda=-2.85543379D-07. 1 2 3 0.00117750 0.00000102 0.00000000 0.00000065 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.60955 2.59389 2.62748 2.58115 2.61129 2.55169 2.55091 2.60271 2.58732 1.92381 1.96593 2.61044 1.92157 1.91914 2.58289 1.92358 2.01105 2.72451 2.06978 2.65934 2.07028 2.06636 2.15826 2.05297 2.12386 2.03996 2.06077 2.02722 2.19520 2.03843 2.14447 2.10029 2.14846 1.94313 2.19160 2.15067 2.06221 2.07030 2.13962 2.13557 2.00800 2.15277 2.05019 2.08022 2.02233 2.16997 2.09089 2.13644 2.03324 2.11350 2.11392 2.04165 2.12762 0.00021 3.14123 3.14149 0.00020 3.14056 -0.00045 0.00010 3.14158 0.00089 -3.14098 -3.13969 0.00109 -0.00016 -3.14141 -0.00021 3.14154 3.14157 0.00026 -0.00083 3.14104 -0.00099 3.14137 -3.13997 0.00239 -3.14054 0.00021 -0.00150 3.13926 -3.14053 0.00072 0.00051 -3.14143 0.00026 -3.14151 -3.14122 0.00020 -0.00003 -0.00015 0.00002 0.00002 -0.00007 -0.00009 0.00006 0.00002 0.00003 0.00000 -0.00002 -0.00005 -0.00003 0.00002 -0.00001 -0.00001 -0.00018 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00026 -0.00002 -0.00014 -0.00001 -0.00004 -0.00002 0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00010 0.00006 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00008 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00008 -0.00001 -0.00003 -0.00001 -0.00008 -0.00001 0.00009 0.00004 -0.00003 -0.00001 -0.00003 0.00006 -0.00003 -0.00005 0.00004 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00005 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00017 0.00002 -0.00013 0.00025 -0.00011 0.00004 -0.00001 -0.00003 -0.00014 -0.00050 -0.00003 0.00003 0.00002 0.00005 0.00001 0.00002 -0.00024 0.00012 -0.00024 0.00012 0.00036 0.00031 0.00066 0.00061 0.00030 0.00036 0.00012 0.00018 0.00009 0.00007 -0.00005 -0.00008 -0.00002 -0.00003 0.00000 -0.00001 0.00009 -0.00020 0.00006 0.00005 0.00000 -0.00014 0.00012 0.00005 0.00004 0.00001 -0.00005 -0.00010 -0.00005 0.00005 -0.00001 0.00000 -0.00050 -0.00007 -0.00002 -0.00001 0.00000 0.00001 -0.00029 -0.00006 -0.00012 -0.00007 -0.00032 -0.00013 0.00045 0.00012 -0.00008 -0.00004 0.00000 0.00016 -0.00016 -0.00005 0.00003 0.00003 0.00013 0.00009 -0.00022 0.00004 -0.00005 0.00000 0.00013 0.00002 -0.00015 0.00004 0.00005 -0.00009 0.00002 -0.00002 0.00000 0.00034 0.00112 0.00111 -0.00037 0.00058 -0.00020 0.00005 0.00023 -0.00043 0.00094 -0.00167 0.00003 -0.00009 -0.00025 -0.00006 -0.00013 0.00060 -0.00077 0.00064 -0.00073 0.00138 -0.00023 -0.00051 -0.00213 -0.00212 -0.00036 -0.00028 0.00148 -0.00051 -0.00036 0.00023 0.00038 0.00008 0.00016 -0.00011 -0.00003 0.00009 -0.00022 0.00007 0.00006 -0.00003 -0.00015 0.00015 0.00006 0.00007 0.00000 -0.00004 -0.00012 -0.00006 0.00007 -0.00002 -0.00001 -0.00058 -0.00008 -0.00002 -0.00002 0.00000 0.00002 -0.00036 -0.00007 -0.00015 -0.00008 -0.00040 -0.00014 0.00054 0.00016 -0.00011 -0.00005 -0.00003 0.00022 -0.00019 -0.00010 0.00007 0.00003 0.00010 0.00013 -0.00023 0.00004 -0.00005 0.00000 0.00018 0.00003 -0.00020 0.00005 0.00006 -0.00012 0.00002 -0.00002 0.00000 0.00051 0.00113 0.00098 -0.00011 0.00047 -0.00016 0.00005 0.00021 -0.00057 0.00045 -0.00170 0.00006 -0.00007 -0.00020 -0.00005 -0.00011 0.00036 -0.00065 0.00040 -0.00061 0.00174 0.00008 0.00015 -0.00152 -0.00182 0.00000 -0.00016 0.00166 -0.00042 -0.00029 0.00018 0.00030 0.00006 0.00012 -0.00011 -0.00004 2.60964 2.59367 2.62755 2.58121 2.61126 2.55154 2.55105 2.60277 2.58738 1.92381 1.96590 2.61032 1.92151 1.91921 2.58286 1.92356 2.01047 2.72443 2.06976 2.65932 2.07028 2.06637 2.15790 2.05291 2.12371 2.03988 2.06037 2.02708 2.19574 2.03858 2.14436 2.10024 2.14843 1.94334 2.19141 2.15057 2.06227 2.07034 2.13972 2.13569 2.00777 2.15281 2.05015 2.08023 2.02251 2.16999 2.09068 2.13649 2.03330 2.11339 2.11394 2.04163 2.12762 0.00072 -3.14083 -3.14072 0.00009 3.14103 -0.00061 0.00014 -3.14140 0.00033 -3.14054 -3.14139 0.00115 -0.00023 3.14158 -0.00026 3.14143 -3.14126 -0.00040 -0.00043 3.14043 0.00075 3.14145 -3.13982 0.00087 3.14082 0.00021 -0.00165 3.14092 -3.14095 0.00043 0.00069 -3.14113 0.00032 -3.14138 -3.14133 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000048 0.003505 0.001177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.355608e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 10 12 12 13 8 9 8 12 9 11 10 13 9 17 18 11 19 20 11 21 22 10 14 13 15 16 1.3809 1.3726 1.3904 1.3659 1.3818 1.3503 1.3499 1.3773 1.3691 1.018 1.0403 1.3814 1.0169 1.0156 1.3668 1.0179 1.0642 1.4418 1.0953 1.4073 1.0955 1.0935 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-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 8 8 9 10 9 9 17 11 11 19 11 11 21 1 1 2 1 1 3 4 4 8 3 3 6 2 2 13 4 4 12 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 12 11 13 17 18 18 19 20 20 21 22 22 2 10 10 3 5 5 8 14 14 6 7 7 13 15 15 12 16 16 123.6591 117.6268 121.6881 116.8812 118.0733 116.1511 125.7756 116.7932 122.8691 120.3375 123.0976 111.333 125.5692 123.2245 118.1558 118.6196 122.5911 122.359 115.0499 123.3445 117.4675 119.1881 115.8711 124.3299 119.799 122.409 116.4961 121.0949 121.1188 116.9777 121.9035 -DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 8 8 12 12 8 8 11 11 9 9 13 13 10 10 17 17 18 18 19 19 20 20 21 21 22 22 1 1 2 2 2 2 15 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 8 8 9 9 8 8 12 12 9 9 11 11 10 10 13 13 9 9 9 9 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 2 10 3 5 1 10 13 15 1 5 6 7 8 14 12 16 1 3 1 3 3 7 3 7 3 6 3 6 4 14 4 14 4 16 4 0.0122 -180.0211 -180.0057 0.0117 179.9406 -0.026 0.0056 -180.0007 0.0512 -179.965 -179.8911 0.0626 -0.0094 180.0103 -0.0123 179.997 -180.0016 0.0146 -0.0477 179.9685 -0.0567 179.9874 -179.9072 0.1369 180.0603 0.0122 -0.0857 179.8663 -179.939 0.041 0.0293 -179.9907 0.0147 -179.9951 -179.9787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.11109999999996 AuxInfo=1/0/N:13,12,10,8,11,9,6,7,5,4,2,1,3/E:(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.2,13.2/rA:22N2N2N2N2NNNC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s1s2;s1s3s5;s4s8;s3s6s7;s2;s4s12;s10;s12;s13;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.433140 0.000000 2.400524 4.359435 0.000000 3.653744 2.828992 6.053753 0.000000 2.449725 2.869268 2.311231 5.385862 0.000000 4.272541 6.535306 2.332368 7.740960 4.611596 0.000000 2.859885 5.284457 2.465766 5.804701 4.390845 2.383803 0.000000 1.388436 1.373395 3.717512 2.431300 3.019104 5.655493 4.103520 0.000000 1.350235 2.951452 1.411844 4.862464 1.380283 3.675965 3.056565 2.446074 0.000000 2.412474 2.436407 4.797125 1.338789 4.447605 6.409745 4.476746 1.444020 3.703873 0.000000 2.886693 5.205780 1.335780 6.363771 3.593335 1.419638 1.398340 4.272319 2.447814 5.033866 0.000000 3.643853 1.362008 5.709958 2.415048 4.172894 7.845346 6.437616 2.341158 4.306549 2.722464 6.495997 0.000000 4.121772 2.414348 6.433761 1.367513 5.266431 8.375341 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2.415969 4.285369 0.000000 3.679548 2.851247 6.089320 0.000000 2.402167 2.649970 2.320810 5.231653 0.000000 4.207347 6.443081 2.315025 7.751546 4.628452 0.000000 2.591581 5.029376 2.402734 5.658070 4.208425 2.377600 0.000000 1.380913 1.390401 3.696037 2.457715 2.870809 5.588119 3.852434 0.000000 1.372629 2.903597 1.381834 4.877347 1.369149 3.609309 2.847377 2.427380 0.000000 2.421672 2.435621 4.834499 1.349882 4.308360 6.409699 4.312674 1.441751 3.713419 0.000000 2.830501 5.117591 1.350297 6.379752 3.583639 1.381384 1.366806 4.211296 2.386011 5.042650 0.000000 3.650404 1.365884 5.645156 2.425022 3.949279 7.768534 6.201202 2.357995 4.264381 2.714930 6.422877 0.000000 4.143038 2.430314 6.421221 1.377296 5.070281 8.348864 6.475206 2.765210 5.085273 2.323868 6.969350 1.407263 0.000000 2.640470 3.423114 4.899720 2.094212 4.882859 6.111202 3.831237 2.195107 4.013095 1.095281 4.806990 3.810168 3.313729 0.000000 4.529275 2.097866 6.283131 3.419238 4.310529 8.503412 7.116689 3.337880 4.913116 3.810474 7.198676 1.095545 2.184735 4.905710 0.000000 5.235999 3.422801 7.507764 2.111640 6.071925 9.440949 7.538857 3.858660 6.163595 3.303717 8.060948 2.191470 1.093469 4.195639 2.550970 0.000000 3.302371 3.601766 2.458875 6.245496 1.018037 4.602179 4.699810 3.886602 2.054960 5.321548 3.808819 4.843864 6.032025 5.860028 5.068073 7.004661 0.000000 2.572240 1.822538 3.255544 4.609248 1.040327 5.568637 4.831046 2.493274 2.052412 3.901595 4.424518 3.013346 4.239145 4.669499 3.283411 5.184013 1.832210 0.000000 4.698619 6.732875 2.448312 8.347901 4.596754 1.016852 3.275544 6.054451 3.829884 7.030574 2.051481 8.090561 8.812640 6.854098 8.724095 9.904793 4.347005 5.606833 0.000000 4.882366 7.223355 3.261234 8.258508 5.581732 1.015563 2.632955 6.250989 4.478588 6.908721 2.112425 8.513793 8.977993 6.463486 9.308997 10.061140 5.606133 6.488074 1.763109 0.000000 3.520057 5.939911 3.328226 6.240023 5.225397 2.631986 1.017913 4.690348 3.865280 4.928495 2.103279 7.047900 7.187234 4.259072 8.005971 8.219776 5.691915 5.841055 3.636395 2.479873 0.000000 1.699958 4.093491 2.518503 4.598515 3.740061 3.279011 1.064204 2.842860 2.395688 3.251185 2.014693 5.200781 5.417255 2.834064 6.154359 6.477100 4.425406 4.171665 4.063086 3.668651 1.851735 0.000000 2.1238892 0.4095657 0.3433542 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= 144 144 144 144 144 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4276 LenP2D= 14784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.91D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -616.321304811692 -616.357036847626 -0.035732035934 -616.512481139928 -0.155444292302 -616.514662009591 -0.002180869663 -616.524096530266 -0.009434520675 -616.525183111872 -0.001086581606 -616.525255328310 -0.000072216438 -616.525258939290 -0.000003610980 -616.525191606466 0.000067332823 -616.525191633741 -0.000000027274 -616.525191752792 -0.000000119051 -616.525191803752 -0.000000050961 -616.525191811622 -0.000000007870 -616.525191811720 -0.000000000097 -616.525191811794 -0.000000000074 -616.525191811790 0.000000000004 -616.525191812 16 6.137391005853e+02 -2.921806320962e+03 9.499090187772e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64688480e+00 -3.58253569e-01 -1.64908723e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.000366671 0.000197625 0.001683869 0.003333008 -0.009604740 -0.003734031 -0.006189043 0.000415394 -0.002870309 -0.007562851 0.009261614 0.003782521 -0.009718700 0.006147567 0.000702372 -0.012482878 -0.004407702 0.009079397 -0.005245305 -0.007313284 -0.011144110 0.011612688 0.005012277 0.002333519 0.013131782 0.003579299 0.003245319 0.005892609 -0.006728105 -0.002690852 0.003810644 -0.000955057 0.000445170 0.000223705 -0.002200909 -0.000982617 -0.006810351 -0.000691315 -0.000427477 0.001195968 -0.000078307 -0.000131107 -0.001488027 0.000153799 0.000054482 -0.001687606 -0.000905254 -0.000404246 0.012640323 -0.000682121 -0.000448910 -0.008602916 0.007386564 0.003884998 -0.005970026 -0.002048271 -0.005414926 0.004766979 0.010091387 0.005621349 0.011310685 0.005827504 0.000387131 -0.002527358 -0.012457966 -0.002971542 0.013131782 0.005911350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.539945134740 -616.539959502751 -0.000014368011 -616.539958811180 0.000000691570 -616.539959650858 -0.000000839677 -616.539959662873 -0.000000012016 -616.539959666765 -0.000000003892 -616.539959667064 -0.000000000299 -616.539959667072 -0.000000000008 -616.539959667074 -0.000000000002 -616.539959667 9 6.138083789777e+02 -2.939394910990e+03 9.586843824076e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 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 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 -14.027217 -14.007090 -14.005176 -14.004556 -13.996587 -13.979134 -13.973700 -10.022801 -10.001463 -9.971363 -9.940326 -9.931562 -9.927607 -0.921110 -0.898296 -0.871314 -0.824653 -0.810089 -0.787646 -0.781044 -0.686919 -0.613587 -0.593038 -0.574609 -0.537180 -0.515201 -0.497878 -0.480137 -0.467301 -0.452088 -0.443953 -0.428502 -0.410924 -0.395742 -0.392127 -0.372828 -0.348207 -0.332764 -0.285989 -0.263905 -0.245343 -0.233304 -0.229958 -0.218625 -0.202470 -0.190485 -0.183709 -0.073747 -0.056241 -0.010328 0.040469 0.055714 0.082535 0.094940 0.095256 0.104370 0.120465 0.128336 0.131241 0.150063 0.163191 0.172502 0.176371 0.194725 0.215929 0.243553 0.251118 0.253745 0.256503 0.278828 0.281461 0.291379 0.297839 0.307172 0.325740 0.327395 0.327461 0.345880 0.349335 0.369376 0.369499 0.375191 0.401466 0.402422 0.423765 0.428091 0.432110 0.445139 0.450720 0.457699 0.464286 0.471163 0.497705 0.501301 0.508056 0.533493 0.535359 0.558743 0.582679 0.611880 0.643352 0.643850 0.670722 0.672598 0.684067 0.709210 0.716326 0.770331 0.784988 0.813603 0.827634 0.837514 0.863917 0.892837 0.903178 0.910355 0.925375 0.946868 0.953601 1.037831 1.054173 1.093443 1.104937 1.142045 1.206239 1.210069 1.225786 1.299606 1.313689 1.349103 1.384726 1.409347 1.458010 1.483601 1.559231 22.341653 22.390649 22.418631 22.456006 22.620879 22.625960 31.426917 31.465379 31.487850 31.493213 31.537570 31.552952 31.584888 22.046233 22.045299 22.046060 22.046838 22.044730 22.045772 22.046019 15.960987 15.959667 15.957053 15.955762 15.954499 15.955790 1.842846 1.816278 1.895065 2.087939 1.998621 2.045954 2.057973 1.800010 1.828758 1.659303 1.772516 1.555201 1.451396 1.650766 1.425830 1.599605 1.589895 1.328760 1.572233 1.610547 1.408724 1.165472 1.189624 1.467418 1.319436 1.505776 1.306573 1.948121 1.704240 2.010346 1.946956 1.746391 1.896411 1.634495 1.856962 1.627057 1.945682 1.295076 2.154168 1.436955 2.141740 1.306570 1.469724 1.294501 1.538972 1.296411 1.389679 1.667407 1.847297 1.889742 1.800756 1.960944 1.543095 1.410900 1.184696 1.454472 1.261283 1.323929 1.095864 1.345867 1.597271 1.377837 1.341473 1.522118 1.906609 2.088663 1.426885 1.964456 2.444877 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6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15948 0.83067 0.84808 0.75477 0.94463 1.05597 1.00882 0.06357 0.28691 0.37179 1.15968 0.83044 0.87481 0.75759 0.97573 1.05961 0.90890 0.02512 0.26037 0.31955 1.15953 0.83062 0.86578 0.69420 0.95047 1.04343 1.00388 0.06343 0.23876 0.33664 1.15983 0.83030 0.89654 0.74164 0.98631 1.07032 0.84671 -0.03441 0.22036 0.27140 1.15914 0.83121 0.82946 0.74508 1.04108 0.98366 1.11410 0.23064 0.22931 0.45975 1.15906 0.83138 0.82160 0.71929 0.94818 1.03188 1.17816 0.17477 0.26531 0.49299 1.15913 0.83125 0.82724 0.73477 1.04363 0.97510 1.12319 0.28024 0.19826 0.46056 1.17443 0.81423 0.78007 0.28537 0.87698 0.87522 0.79752 -0.04687 0.04068 0.17517 1.17448 0.81434 0.78497 0.22720 0.88215 0.84675 0.78628 0.02565 0.09957 0.16495 1.17440 0.81417 0.76944 0.49146 0.87931 0.91606 0.79485 0.11954 0.21178 0.21890 1.17449 0.81449 0.78712 0.17831 0.85719 0.86446 0.78966 -0.00182 0.13027 0.15803 1.17443 0.81423 0.77429 0.44472 0.87169 0.92674 0.78597 0.08589 0.16903 0.21322 1.17438 0.81433 0.76680 0.45671 0.94663 0.85193 0.80095 0.13825 0.11261 0.21727 0.51491 0.24561 0.51560 0.25015 0.51470 0.24555 0.49030 0.19451 0.45531 0.13813 0.48559 0.17177 0.49389 0.19532 0.49510 0.21173 0.43837 0.13049 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 N N N N N N N C C C C C C H H H H H H H H H -0.324695 -0.171805 -0.186754 0.011011 -0.623423 -0.622613 -0.633367 0.227186 0.193671 -0.389919 0.247812 -0.260217 -0.279852 0.239485 0.234251 0.239752 0.315182 0.406561 0.342640 0.310791 0.293164 0.431140 0.00000 1.84770189e+00 -6.96347031e-02 -3.16350636e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6964 -0.1770 -0.0804 4.7004 -50.7650 -70.5117 -79.0838 15.3873 5.6114 4.7148 16.0218 -3.7249 -12.2969 15.3873 5.6114 4.7148 113.6504 -42.4196 40.6201 30.8564 -6.3358 9.2261 -6.2059 -15.4560 8.5803 14.9821 -2236.2977 -538.7783 -201.6469 268.7919 91.6275 101.9251 -63.0919 20.3173 -107.4842 -607.6894 -608.5978 -118.9841 0.8749 33.2668 13.9318 0 -616.5399597 5.209E-9 5.077E-5 11.9118472,-2.7693794,-9.1424678,11.4400742,4.1719086,3.5053338 C01 [X(C6H9N7)] 1.8477019 -0.0696347 -0.0316351 @ 0.000127029 -0.000029752 -0.000009538 0.000055708 -0.000056388 -0.000009733 -0.000000070 0.000007365 0.000037928 -0.000051167 0.000022366 0.000011259 -0.000090694 -0.000085798 -0.000020689 -0.000064057 -0.000044968 0.000042144 -0.000171125 -0.000063407 -0.000028778 -0.000015925 0.000015829 0.000039623 -0.000055110 0.000137040 0.000022542 0.000070764 -0.000016683 -0.000014849 -0.000005131 -0.000026166 -0.000108847 -0.000001014 0.000008314 -0.000003215 -0.000007482 -0.000022045 -0.000015079 -0.000005953 -0.000002091 -0.000005582 -0.000008086 0.000000223 0.000008835 -0.000004727 0.000000005 0.000004722 0.000036088 0.000026481 0.000015893 0.000020975 0.000039069 0.000004472 0.000000129 0.000030076 0.000000671 0.000013056 0.000019094 -0.000000484 -0.000020792 -0.000003391 0.000004719 0.000177587 0.000044827 0.000023983 170.11109999999996 AuxInfo=1/0/N:13,12,10,8,11,9,6,7,5,4,2,1,3/E:(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.2,13.2/rA:22N2N2N2N2NNNC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s1s2;s1s3s5;s4s8;s3s6s7;s2;s4s12;s10;s12;s13;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000276760 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H9N7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.11109999999996 0 1 AuxInfo=1/0/N:13,12,10,8,11,9,6,7,5,4,2,1,3/E:(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.2,13.2/rA:22N2N2N2N2NNNC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s1s2;s1s3s5;s4s8;s3s6s7;s2;s4s12;s10;s12;s13;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-687.inp" -scrdir="/scratch/" chk=000276760-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 000276760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 2 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 (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| 0.000206 0.000054 0.004292 0.001412 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.827298e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 750.3622292503 148 348 148 47 47 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 22 22 22 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 0 170.11109999999996 AuxInfo=1/0/N:13,12,10,8,11,9,6,7,5,4,2,1,3/E:(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.2,13.2/rA:22N2N2N2N2NNNC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s1s2;s1s3s5;s4s8;s3s6s7;s2;s4s12;s10;s12;s13;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.438069 0.000000 2.415968 4.285368 0.000000 3.679547 2.851246 6.089319 0.000000 2.402167 2.649970 2.320810 5.231653 0.000000 4.207346 6.443081 2.315025 7.751545 4.628452 0.000000 2.591581 5.029376 2.402733 5.658070 4.208425 2.377599 0.000000 1.380913 1.390400 3.696037 2.457714 2.870809 5.588119 3.852434 0.000000 1.372629 2.903596 1.381835 4.877346 1.369150 3.609309 2.847377 2.427380 0.000000 2.421672 2.435621 4.834499 1.349881 4.308360 6.409700 4.312675 1.441751 3.713419 0.000000 2.830502 5.117591 1.350297 6.379752 3.583639 1.381383 1.366806 4.211296 2.386012 5.042651 0.000000 3.650404 1.365884 5.645156 2.425022 3.949279 7.768534 6.201202 2.357995 4.264381 2.714929 6.422877 0.000000 4.143038 2.430314 6.421221 1.377296 5.070281 8.348863 6.475206 2.765210 5.085273 2.323867 6.969350 1.407263 0.000000 2.640470 3.423114 4.899720 2.094212 4.882860 6.111202 3.831237 2.195107 4.013095 1.095282 4.806991 3.810168 3.313729 0.000000 4.529275 2.097866 6.283131 3.419237 4.310529 8.503412 7.116689 3.337880 4.913116 3.810473 7.198677 1.095544 2.184735 4.905710 0.000000 5.235999 3.422801 7.507764 2.111639 6.071925 9.440948 7.538856 3.858659 6.163594 3.303716 8.060947 2.191470 1.093469 4.195638 2.550970 0.000000 3.302370 3.601765 2.458875 6.245495 1.018036 4.602178 4.699809 3.886601 2.054959 5.321547 3.808819 4.843863 6.032024 5.860028 5.068073 7.004661 0.000000 2.572240 1.822538 3.255544 4.609247 1.040327 5.568637 4.831045 2.493274 2.052411 3.901595 4.424518 3.013345 4.239145 4.669498 3.283412 5.184013 1.832210 0.000000 4.698619 6.732875 2.448312 8.347900 4.596754 1.016852 3.275544 6.054451 3.829885 7.030574 2.051481 8.090561 8.812640 6.854099 8.724095 9.904792 4.347006 5.606833 0.000000 4.882367 7.223355 3.261235 8.258508 5.581732 1.015564 2.632955 6.250990 4.478589 6.908721 2.112425 8.513793 8.977993 6.463486 9.308997 10.061139 5.606133 6.488073 1.763109 0.000000 3.520057 5.939911 3.328226 6.240023 5.225398 2.631986 1.017914 4.690349 3.865281 4.928496 2.103279 7.047900 7.187235 4.259072 8.005971 8.219776 5.691915 5.841055 3.636395 2.479873 0.000000 1.699958 4.093491 2.518503 4.598515 3.740062 3.279011 1.064204 2.842860 2.395688 3.251185 2.014694 5.200781 5.417255 2.834064 6.154359 6.477099 4.425406 4.171665 4.063086 3.668651 1.851735 0.000000 C6H9N7 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 0 170.11109999999996 AuxInfo=1/0/N:13,12,10,8,11,9,6,7,5,4,2,1,3/E:(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.2,13.2/rA:22N2N2N2N2NNNC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s1s2;s1s3s5;s4s8;s3s6s7;s2;s4s12;s10;s12;s13;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.1238894 0.4095657 0.3433542 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= 4656 NPrTT= 24171 LenC2= 4276 LenP2D= 14784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.91D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -616.346267062646 -616.418380887318 -0.072113824672 -616.528258750579 -0.109877863261 -616.527897741217 0.000361009362 -616.538951828592 -0.011054087376 -616.539887085382 -0.000935256789 -616.539966143138 -0.000079057756 -616.539970275650 -0.000004132512 -616.539943549022 0.000026726628 -616.539943614529 -0.000000065507 -616.539943645655 -0.000000031126 -616.539943691248 -0.000000045593 -616.539943697403 -0.000000006155 -616.539943697611 -0.000000000209 -616.539943697668 -0.000000000057 -616.539943697670 -0.000000000002 -616.539943698 16 6.138084807168e+02 -2.939395168434e+03 9.586845147688e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452416. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.88D-15 1.45D-09 XBig12= 6.28D+02 1.64D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.88D-15 1.45D-09 XBig12= 9.95D+01 2.35D+00. 66 vectors produced by pass 2 Test12= 6.88D-15 1.45D-09 XBig12= 7.14D-01 9.94D-02. 66 vectors produced by pass 3 Test12= 6.88D-15 1.45D-09 XBig12= 3.46D-04 1.92D-03. 56 vectors produced by pass 4 Test12= 6.88D-15 1.45D-09 XBig12= 6.64D-08 3.09D-05. 10 vectors produced by pass 5 Test12= 6.88D-15 1.45D-09 XBig12= 6.04D-12 2.37D-07. 2 vectors produced by pass 6 Test12= 6.88D-15 1.45D-09 XBig12= 6.49D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 332 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.332 4.044 125.138 0.031 0.001 47.583 420.969 6.021 278.940 0.094 0.004 69.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT758.200S 2018-03-21T07:21:16.000+01:00 -14.02721 -14.00709 -14.00517 -14.00456 -13.99659 -13.97913 -13.97370 -10.02280 -10.00146 -9.97136 -9.94032 -9.93156 -9.92761 -0.92111 -0.89829 -0.87131 -0.82465 -0.81009 -0.78764 -0.78104 -0.68692 -0.61359 -0.59304 -0.57461 -0.53718 -0.51520 -0.49788 -0.48014 -0.46730 -0.45209 -0.44395 -0.42850 -0.41092 -0.39574 -0.39213 -0.37283 -0.34821 -0.33276 -0.28599 -0.26390 -0.24534 -0.23330 -0.22995 -0.21863 -0.20247 -0.19048 -0.18371 -0.07374 -0.05624 -0.01033 0.04047 0.05571 0.08254 0.09494 0.09526 0.10437 0.12046 0.12834 0.13124 0.15007 0.16319 0.17251 0.17637 0.19472 0.21593 0.24357 0.25112 0.25372 0.25650 0.27880 0.28146 0.29137 0.29784 0.30716 0.32576 0.32741 0.32747 0.34588 0.34935 0.36937 0.36948 0.37519 0.40147 0.40241 0.42375 0.42809 0.43213 0.44514 0.45073 0.45771 0.46428 0.47116 0.49768 0.50132 0.50806 0.53347 0.53536 0.55874 0.58269 0.61188 0.64338 0.64385 0.67072 0.67265 0.68408 0.70922 0.71634 0.77035 0.78499 0.81360 0.82765 0.83751 0.86391 0.89284 0.90318 0.91036 0.92538 0.94688 0.95360 1.03783 1.05418 1.09345 1.10494 1.14206 1.20625 1.21007 1.22577 1.29960 1.31370 1.34911 1.38473 1.40931 1.45799 1.48360 1.55919 22.34165 22.39065 22.41863 22.45601 22.62088 22.62596 31.42692 31.46538 31.48785 31.49321 31.53757 31.55295 31.58489 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 N N N N N N N C C C C C C H H H H H H H H H -0.324746 -0.171799 -0.186714 0.011038 -0.623452 -0.622623 -0.633312 0.227382 0.193612 -0.389951 0.247748 -0.260275 -0.279874 0.239485 0.234281 0.239759 0.315187 0.406557 0.342632 0.310787 0.293159 0.431120 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N N N N C C C C C C -0.324746 -0.171799 -0.186714 0.011038 0.098291 0.030796 0.090967 0.227382 0.193612 -0.150465 0.247748 -0.025995 -0.040115 0.00000 -1.84859224e+00 4.85269478e-02 1.36242965e-03 2.26332221e+02 4.04362821e+00 1.25137502e+02 3.12501521e-02 1.26095504e-03 4.75831639e+01 -7.1449 -4.9694 -0.0009 -0.0004 0.0002 4.5737 59.8377 70.0805 117.6414 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.8319 70.0683 117.6367 118.9249 168.1522 240.7824 251.8589 287.9259 324.5617 354.0815 420.6203 434.6490 471.3961 504.4644 530.8868 537.9963 589.5956 592.6826 621.9254 691.2201 722.2323 727.5500 747.4665 830.1882 838.7421 886.6531 886.7440 904.1022 936.9509 965.8539 995.4585 998.9734 1030.3631 1053.9027 1103.9331 1153.2582 1199.3428 1250.4455 1276.5326 1308.0606 1372.6662 1428.0441 1440.3904 1464.1839 1471.5989 1483.7930 1524.1016 1538.8406 1577.1672 1606.7688 1648.1819 2857.7632 3128.4484 3137.5547 3166.8190 3185.4685 3559.2321 3600.5452 3622.4199 3714.7295 4.6967 4.7151 4.9918 5.5046 4.8302 5.1750 3.6159 1.1983 4.3539 3.4978 4.2192 3.4488 1.1999 3.3903 3.1566 1.1741 1.2852 6.0198 7.7279 8.7974 8.2860 6.4934 2.3736 1.5294 6.8648 1.2448 3.4889 1.5459 1.3909 5.2185 2.9047 1.0807 2.2068 2.2049 1.6659 2.1108 1.9283 4.7568 1.7254 1.9910 1.8897 1.8886 3.1108 2.4477 2.4576 5.4657 2.9312 5.1341 1.8136 1.6760 2.0894 1.0771 1.0889 1.0913 1.0973 1.0680 1.0451 1.0830 1.0878 1.1053 0.0099 0.0136 0.0407 0.0459 0.0805 0.1768 0.1351 0.0585 0.2702 0.2584 0.4398 0.3839 0.1571 0.5083 0.5242 0.2002 0.2632 1.2459 1.7611 2.4765 2.5465 2.0251 0.7814 0.6210 2.8453 0.5766 1.6163 0.7445 0.7194 2.8683 1.6959 0.6354 1.3804 1.4429 1.1961 1.6541 1.6342 4.3822 1.6565 2.0071 2.0978 2.2692 3.8026 3.0917 3.1358 7.0900 4.0117 7.1631 2.6580 2.5494 3.3441 5.1825 6.2792 6.3295 6.4835 6.3850 7.8008 8.2724 8.4097 8.9860 6.2391 0.0208 2.4586 1.1077 14.3141 17.6279 1.4982 31.9493 4.9835 5.8320 11.4349 3.4256 395.1058 0.6154 35.0567 1.8253 182.6820 0.3206 2.4989 0.1786 8.3457 4.8879 24.4778 42.7812 6.1347 71.4631 26.7079 5.1933 0.0024 22.0624 14.3917 135.5325 1.1044 7.2472 15.8899 22.3786 9.2162 22.8375 8.3801 60.2802 20.4629 17.6914 665.6893 8.5109 3.7477 1087.2312 163.5115 137.0642 471.7790 275.4380 1000.2118 644.4689 27.0730 12.1458 69.1404 212.2512 101.1361 34.5693 70.4755 38.6481 7 7 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