Gaussian 09 GINC-KIMIK2155 CBGUSER 000152768 EM64L-G09RevD.01 2-Sep-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 146.0831 0 1 AuxInfo=1/0/N:10,9,6,7,11,8,4,3,5,1,2/CRV:5.3,6.3,9.2,11.1/rA:22OO1NNN2CCC3CCC3HHHHHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s9;s1s2s10;s6;s6;s7;s7;s9;s9;s3;s4;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12631.inp" -scrdir="/scratch/" chk=000152768.chk nprocshared=12 mem=21GB #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 000152768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 9 10 10 10 11 22 11 6 8 18 8 9 19 7 8 7 12 13 14 15 10 16 17 11 20 21 1.3589 0.9811 1.2231 1.4311 1.3627 1.0124 1.3631 1.4341 1.0161 1.4944 1.3117 1.534 1.0939 1.0938 1.0951 1.0952 1.5243 1.0966 1.0967 1.5138 1.0963 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 11 6 6 8 8 8 9 7 3 3 3 7 7 12 5 5 5 6 6 14 3 3 4 4 4 4 10 10 16 9 9 9 11 11 20 1 1 2 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 22 8 18 18 9 19 19 8 7 12 13 12 13 13 6 14 15 14 15 15 4 5 5 10 16 17 16 17 17 11 20 21 20 21 21 2 10 10 111.8592 110.5454 123.7039 125.7503 122.5261 119.1167 118.3568 104.3331 101.1985 111.5191 111.4873 111.5605 111.5407 109.3673 107.8227 109.4364 109.4075 110.9794 110.9707 108.2069 117.1186 116.0998 126.7816 110.4515 109.9841 109.973 109.6583 109.4934 107.221 113.0254 109.8202 109.6028 108.016 107.8942 108.3564 123.0536 111.3603 125.5849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 22 22 8 8 8 18 18 18 6 6 18 18 9 9 19 19 8 8 8 19 19 19 8 8 8 7 7 3 3 3 12 12 12 13 13 13 4 4 4 16 16 16 17 17 17 9 9 20 20 21 21 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 2 10 7 12 13 7 12 13 4 5 4 5 3 5 3 5 10 16 17 10 16 17 6 14 15 3 4 5 14 15 5 14 15 5 14 15 11 20 21 11 20 21 11 20 21 1 2 1 2 1 2 -0.1425 -179.7701 -0.1853 -118.9194 118.5119 -179.9804 61.2855 -61.2833 -179.8577 0.0855 -0.0677 179.8755 -179.0492 1.0145 0.7036 -179.2327 177.3511 -61.4735 56.389 -2.4035 118.7718 -123.3656 -0.1805 -120.9947 120.6063 0.0658 -179.9974 0.2196 120.0629 -119.5833 118.9239 -121.2327 -0.879 -118.439 1.4043 121.7581 -178.3663 60.9435 -57.9847 60.265 -60.4252 -179.3534 -57.1191 -177.8093 63.2626 177.2074 -2.4088 -61.0814 119.3024 55.8554 -123.7608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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= 3916 NPrTT= 19965 LenC2= 3580 LenP2D= 12448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.02D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00421 0.00549 0.00575 0.01192 0.01521 0.01631 0.01803 0.02172 0.02230 0.02363 0.03775 0.04385 0.04542 0.04620 0.04689 0.05249 0.05578 0.05685 0.06123 0.08220 0.08887 0.09037 0.09454 0.11232 0.11659 0.12604 0.13166 0.14352 0.16006 0.16039 0.20393 0.21852 0.21988 0.22114 0.23490 0.24644 0.25477 0.27955 0.28878 0.29505 0.30559 0.31577 0.34044 0.34046 0.34107 0.34175 0.34225 0.34283 0.34371 0.34541 0.39924 0.41197 0.44645 0.45275 0.45805 0.48893 0.51230 0.53183 0.62246 0.89306 RFO step: Lambda=-9.68935961D-07. 1 2 3 0.00202519 0.00000376 0.00000000 0.00000297 0.00000183 0.00000183 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 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.65548 1.88190 2.35973 2.78993 2.65703 1.92073 2.61533 2.77736 1.92202 2.83107 2.49791 2.99159 2.09282 2.09299 2.08985 2.09008 2.90451 2.09018 2.08913 2.86354 2.09476 2.09331 1.90326 1.90983 2.16460 2.20875 2.09818 2.09387 2.09091 1.85390 1.76296 1.94973 1.94961 1.95541 1.95550 1.88988 1.87445 1.91611 1.91642 1.94036 1.94004 1.87676 2.09585 2.02362 2.16372 1.90698 1.92621 1.91816 1.93076 1.93227 1.84904 1.96270 1.93941 1.94092 1.87810 1.88252 1.85546 2.12960 1.92931 2.22428 -0.00139 3.13892 -0.00549 -2.08712 2.07618 3.13817 1.05655 -1.06334 -3.14036 0.00265 -0.00091 -3.14108 3.13790 -0.00523 0.01933 -3.12379 3.10377 -1.05272 0.98034 -0.06081 2.06589 -2.18425 -0.00535 -2.11713 2.10624 0.00190 -3.13822 0.00651 2.10295 -2.09014 2.08404 -2.10270 -0.01260 -2.07093 0.02552 2.11561 3.13399 1.02742 -1.03585 1.01005 -1.09653 3.12339 -1.03430 -3.14087 1.07905 3.11681 -0.02615 -1.02490 2.11532 0.97034 -2.17262 0.00023 -0.00006 -0.00042 -0.00002 -0.00002 0.00005 0.00002 -0.00001 0.00005 -0.00001 0.00015 0.00017 0.00002 0.00003 0.00003 0.00004 0.00009 0.00007 0.00004 0.00001 0.00002 0.00003 0.00007 0.00004 -0.00003 -0.00001 0.00016 -0.00010 -0.00007 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00006 0.00006 -0.00006 0.00006 -0.00001 -0.00005 -0.00006 0.00006 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00016 -0.00020 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00006 0.00006 -0.00001 -0.00002 0.00002 -0.00008 -0.00009 -0.00006 0.00000 -0.00005 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00008 -0.00011 -0.00024 -0.00023 -0.00030 -0.00003 -0.00010 -0.00012 -0.00002 -0.00009 -0.00003 -0.00022 -0.00011 -0.00011 -0.00008 -0.00008 -0.00012 -0.00005 -0.00006 -0.00008 -0.00008 -0.00007 0.00016 0.00013 -0.00003 -0.00010 0.00025 -0.00012 -0.00014 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00007 -0.00003 -0.00003 -0.00004 0.00009 0.00008 -0.00007 -0.00010 -0.00010 0.00020 0.00012 0.00004 -0.00001 -0.00010 -0.00016 0.00009 0.00013 -0.00011 -0.00017 0.00003 -0.00004 0.00016 0.00009 -0.00002 -0.00004 0.00016 -0.00006 0.00000 0.00004 -0.00005 -0.00004 0.00000 -0.00009 -0.00002 -0.00001 0.00002 0.00004 -0.00009 -0.00011 0.00029 0.00027 -0.00008 -0.00009 0.00004 -0.00046 -0.00047 -0.00034 -0.00001 -0.00008 0.00005 0.00001 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00004 0.00003 0.00005 -0.00011 -0.00017 -0.00019 -0.00018 -0.00024 -0.00026 -0.00014 -0.00020 -0.00022 0.00026 0.00002 0.00023 -0.00001 0.00042 0.00017 0.00078 -0.00006 -0.00045 0.00000 -0.00003 0.00010 0.00000 0.00002 0.00011 -0.00020 0.00017 0.00053 0.00005 0.00006 0.00011 0.00014 0.00023 0.00019 0.00009 -0.00010 0.00008 0.00010 0.00002 0.00008 -0.00012 0.00004 0.00044 -0.00031 -0.00023 0.00002 -0.00012 0.00011 0.00012 -0.00002 0.00002 -0.00010 0.00000 -0.00007 -0.00002 0.00033 0.00032 -0.00057 0.00022 0.00001 -0.00023 -0.00030 0.00048 -0.00025 0.00014 -0.00010 0.00004 0.00008 0.00016 -0.00019 0.00001 -0.00006 0.00000 0.00042 -0.00082 0.00040 0.00023 0.00033 -0.00010 -0.00006 -0.00010 -0.00084 -0.00080 -0.00083 -0.00036 -0.00006 0.00040 0.00070 -0.00123 -0.00155 0.00386 0.00354 -0.00120 -0.00091 -0.00072 -0.00628 -0.00599 -0.00580 -0.00026 -0.00062 0.00012 0.00021 0.00052 0.00022 0.00033 0.00005 0.00027 0.00038 0.00010 0.00014 0.00025 -0.00003 -0.00117 -0.00135 -0.00132 -0.00166 -0.00184 -0.00182 -0.00174 -0.00192 -0.00189 0.00214 0.00226 0.00240 0.00251 0.00237 0.00248 0.00070 -0.00017 -0.00069 -0.00024 -0.00032 0.00007 -0.00010 -0.00010 0.00009 -0.00030 0.00014 0.00030 -0.00006 -0.00005 0.00003 0.00006 0.00011 0.00014 0.00004 -0.00018 0.00000 0.00003 0.00018 0.00021 -0.00015 -0.00006 0.00069 -0.00043 -0.00037 0.00004 -0.00014 0.00011 0.00012 -0.00004 -0.00001 -0.00003 -0.00003 -0.00010 -0.00006 0.00042 0.00041 -0.00063 0.00011 -0.00009 -0.00003 -0.00018 0.00053 -0.00026 0.00005 -0.00026 0.00014 0.00022 0.00005 -0.00035 0.00004 -0.00011 0.00016 0.00050 -0.00085 0.00035 0.00039 0.00027 -0.00011 -0.00002 -0.00014 -0.00089 -0.00080 -0.00092 -0.00038 -0.00007 0.00042 0.00074 -0.00132 -0.00166 0.00415 0.00381 -0.00128 -0.00100 -0.00068 -0.00674 -0.00646 -0.00614 -0.00027 -0.00070 0.00017 0.00022 0.00055 0.00023 0.00033 0.00008 0.00025 0.00036 0.00011 0.00017 0.00028 0.00003 -0.00128 -0.00151 -0.00151 -0.00184 -0.00208 -0.00208 -0.00188 -0.00211 -0.00212 0.00241 0.00228 0.00263 0.00250 0.00279 0.00266 2.65617 1.88172 2.35905 2.78969 2.65671 1.92079 2.61524 2.77726 1.92211 2.83078 2.49805 2.99189 2.09275 2.09294 2.08988 2.09013 2.90462 2.09031 2.08916 2.86337 2.09476 2.09334 1.90344 1.91004 2.16445 2.20869 2.09886 2.09344 2.09054 1.85394 1.76282 1.94984 1.94973 1.95537 1.95549 1.88985 1.87442 1.91600 1.91636 1.94077 1.94045 1.87613 2.09596 2.02353 2.16369 1.90680 1.92673 1.91791 1.93081 1.93201 1.84917 1.96291 1.93946 1.94057 1.87814 1.88241 1.85562 2.13010 1.92846 2.22463 -0.00100 3.13919 -0.00560 -2.08714 2.07604 3.13729 1.05574 -1.06426 -3.14074 0.00258 -0.00049 -3.14035 3.13658 -0.00689 0.02349 -3.11998 3.10249 -1.05372 0.97966 -0.06755 2.05943 -2.19038 -0.00562 -2.11783 2.10641 0.00212 -3.13767 0.00673 2.10328 -2.09006 2.08430 -2.10234 -0.01250 -2.07075 0.02579 2.11564 3.13272 1.02591 -1.03736 1.00821 -1.09861 3.12131 -1.03618 3.14020 1.07693 3.11922 -0.02388 -1.02226 2.11783 0.97313 -2.16996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000419 0.000067 0.007768 0.002024 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.781480e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 9 10 10 10 11 22 11 6 8 18 8 9 19 7 8 7 12 13 14 15 10 16 17 11 20 21 1.4052 0.9959 1.2487 1.4764 1.406 1.0164 1.384 1.4697 1.0171 1.4981 1.3218 1.5831 1.1075 1.1076 1.1059 1.106 1.537 1.1061 1.1055 1.5153 1.1085 1.1077 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-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 = 0.0002|-DE/DX = 0.0002|-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 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 11 6 6 8 8 8 9 7 3 3 3 7 7 12 5 5 5 6 6 14 3 3 4 4 4 4 10 10 16 9 9 9 11 11 20 1 1 2 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 22 8 18 18 9 19 19 8 7 12 13 12 13 13 6 14 15 14 15 15 4 5 5 10 16 17 16 17 17 11 20 21 20 21 21 2 10 10 109.0489 109.425 124.0226 126.5522 120.2166 119.9699 119.8004 106.2205 101.0104 111.7113 111.7046 112.037 112.0422 108.2822 107.3979 109.7848 109.803 111.1742 111.1562 107.5304 120.0832 115.9447 123.9721 109.2616 110.3635 109.9028 110.6246 110.7109 105.9421 112.4544 111.1203 111.2068 107.607 107.8603 106.31 122.017 110.5413 127.4416 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 22 22 8 8 8 18 18 18 6 6 18 18 9 9 19 19 8 8 8 19 19 19 8 8 8 7 7 3 3 3 12 12 12 13 13 13 4 4 4 16 16 16 17 17 17 9 9 20 20 21 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 11 11 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 2 10 7 12 13 7 12 13 4 5 4 5 3 5 3 5 10 16 17 10 16 17 6 14 15 3 4 5 14 15 5 14 15 5 14 15 11 20 21 11 20 21 11 20 21 1 2 1 2 1 -0.0796 179.8467 -0.3148 -119.5832 118.9566 179.804 60.5356 -60.9246 -179.9294 0.1517 -0.0519 -179.9709 179.7884 -0.2995 1.1078 -178.9801 177.833 -60.3162 56.1691 -3.4841 118.3667 -125.148 -0.3063 -121.3027 120.6788 0.1087 -179.8067 0.373 120.4903 -119.7561 119.407 -120.4757 -0.7221 -118.6554 1.4619 121.2155 179.5647 58.8668 -59.3496 57.8715 -62.8264 178.9572 -59.261 180.0412 61.8248 178.5802 -1.4985 -58.7222 121.1992 55.5966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.0831 AuxInfo=1/0/N:10,9,6,7,11,8,4,3,5,1,2/CRV:5.3,6.3,9.2,11.1/rA:22OO1NNN2CCC3CCC3HHHHHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s9;s1s2s10;s6;s6;s7;s7;s9;s9;s3;s4;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270650 0.000000 7.106012 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|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 1.13229 0.85944 0.95146 0.86785 1.00073 1.21075 1.26725 0.18459 0.41484 0.50844 1.13249 0.85919 0.97661 0.84039 1.31387 1.06994 1.01194 0.44374 0.19566 0.36633 1.15900 0.83129 0.81773 0.67076 0.94816 0.96786 1.25187 0.10782 0.18281 0.51604 1.15897 0.83135 0.81347 0.67532 0.95734 0.96450 1.24687 0.09838 0.12587 0.50406 1.15975 0.83041 0.87804 0.74555 0.91421 1.01578 0.99158 0.05581 0.21113 0.32367 1.17426 0.81424 0.73595 0.58714 0.83942 0.86768 0.95898 0.08179 0.09760 0.22938 1.17431 0.81420 0.73757 0.62194 0.80787 0.88385 0.96015 0.09686 0.12198 0.25211 1.17436 0.81444 0.78678 0.11154 0.85286 0.89847 0.82660 -0.02021 0.11337 0.17863 1.17423 0.81433 0.73339 0.60198 0.79472 0.88792 0.98560 0.02394 0.05866 0.23878 1.17418 0.81417 0.72626 0.63590 0.86488 0.90473 0.94391 0.09358 0.17461 0.20754 1.17460 0.81399 0.80988 0.20029 0.86681 0.86914 0.72181 0.10202 0.08937 0.17524 0.52303 0.25531 0.52310 0.25537 0.52065 0.25738 0.52066 0.25760 0.51541 0.24002 0.51458 0.23991 0.49842 0.21944 0.50146 0.20740 0.51075 0.23800 0.51043 0.23908 0.47725 0.14100 -0.0764 5.3187 0.0340 5.3194 -48.7030 -68.4389 -65.2642 1.9417 -0.2535 -0.4297 12.0991 -7.6369 -4.4622 1.9417 -0.2535 -0.4297 -56.1220 22.3505 -0.0116 19.4784 6.4410 3.0813 -7.7319 -2.7964 -0.3886 0.8101 -2561.8857 -346.9271 -88.2420 31.9808 -17.5217 27.4289 -0.7673 0.4662 0.2217 -676.3630 -551.3751 -73.8760 -3.6191 0.0209 -0.4520 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:10,9,6,7,11,8,4,3,5,1,2/CRV:5.3,6.3,9.2,11.1/rA:22OO1NNN2CCC3CCC3HHHHHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s9;s1s2s10;s6;s6;s7;s7;s9;s9;s3;s4;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322614 0.000000 7.258669 6.648504 0.000000 4.853118 4.342887 2.417264 0.000000 6.626829 5.331209 2.313105 2.388959 0.000000 8.492541 7.594210 1.476367 3.663273 2.483720 0.000000 8.104200 6.817645 2.361899 3.606550 1.498140 1.583082 0.000000 6.147025 5.308445 1.406042 1.383976 1.321837 2.353157 2.257877 0.000000 3.771304 2.893683 3.766101 1.469717 2.867546 4.817956 4.335189 2.474431 0.000000 2.401072 2.481177 4.860802 2.452103 4.372222 6.098529 5.807257 3.761632 1.536998 0.000000 1.405218 1.248717 6.222058 3.812521 5.330049 7.349146 6.823087 4.998265 2.537264 1.515321 0.000000 9.138237 8.296591 2.148453 4.354667 3.244141 1.107471 2.246836 3.115091 5.529443 6.760785 8.027943 0.000000 9.156924 8.282062 2.148441 4.350472 3.239070 1.107563 2.246971 3.110917 5.522162 6.769199 8.030597 1.795201 0.000000 8.628802 7.205785 3.131798 4.295425 2.142208 2.234707 1.105902 3.015214 4.897623 6.389818 7.314373 2.990289 2.398343 0.000000 8.598613 7.212754 3.126433 4.290294 2.142529 2.234566 1.106021 3.011395 4.895953 6.370699 7.301282 2.397827 2.994236 1.784140 0.000000 4.093352 2.825050 4.113850 2.124810 2.868915 4.990325 4.316548 2.790245 1.106075 2.187103 2.787075 5.842020 5.549634 4.635652 4.970840 0.000000 4.087576 2.860830 4.089230 2.118604 2.805503 4.951159 4.256080 2.755221 1.105519 2.187778 2.798910 5.527226 5.792553 4.900453 4.576100 1.765584 0.000000 7.370640 7.074630 1.016405 2.731803 3.275193 2.211777 3.354529 2.170774 4.192470 5.026059 6.483443 2.634660 2.636558 4.080538 4.073992 4.649086 4.639308 0.000000 4.844974 4.817032 2.618512 1.017090 3.290886 4.048257 4.333042 2.087153 2.163410 2.547388 4.048620 4.660787 4.651483 5.042457 5.041823 2.879903 2.906123 2.534294 0.000000 2.626233 3.161578 4.981040 2.715359 4.816117 6.295825 6.176871 4.048896 2.195212 1.108499 2.131000 7.034703 6.820318 6.675434 6.882942 2.563894 3.113492 5.002794 2.530314 0.000000 2.605585 3.179997 4.972266 2.720161 4.782854 6.274545 6.140544 4.033241 2.195722 1.107730 2.133750 6.784915 7.030410 6.867623 6.607295 3.113236 2.559309 5.007730 2.574811 1.773561 0.000000 0.995856 2.395157 8.117189 5.700540 7.296738 9.294681 8.790965 6.941732 4.498926 3.269156 1.969727 9.951680 9.965724 9.268912 9.243539 4.692691 4.693305 8.287272 5.776687 3.537067 3.524630 0.000000 3.9123998 0.3751132 0.3453564 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= 130 130 130 130 130 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 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= 3916 NPrTT= 19965 LenC2= 3574 LenP2D= 12370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.27D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -548.964620475301 -549.044495934324 -0.079875459023 -549.114019564759 -0.069523630435 -548.681336754420 0.432682810339 -549.196159741194 -0.514822986773 -549.223675857563 -0.027516116369 -549.234501030131 -0.010825172569 -549.234883236742 -0.000382206611 -549.234888356477 -0.000005119735 -549.234970175544 -0.000081819067 -549.234970319315 -0.000000143770 -549.234970278950 0.000000040365 -549.234970362035 -0.000000083085 -549.234970366664 -0.000000004629 -549.234970366814 -0.000000000150 -549.234970366846 -0.000000000031 -549.234970366848 -0.000000000002 -549.234970367 17 5.475308992271e+02 -2.488215321031e+03 7.896248443942e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780525. IVT= 73242 IEndB= 73242 NGot= 2818572288 MDV= 2779968016 LenX= 2779968016 LenY= 2779950151 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.00437194e-02 2.09253758e+00 1.33821916e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.014918078 0.027684882 0.001277527 -0.003569806 -0.042363814 -0.001161267 0.005282876 0.036259585 -0.000204556 -0.007467603 0.017506911 0.000265161 -0.004170019 -0.011472217 0.000058595 0.019065261 0.004452212 0.000279819 -0.002821609 -0.019680096 0.000394371 -0.014924133 -0.008110247 -0.000697825 -0.010859490 -0.013997030 -0.000484654 0.000030795 0.000054988 0.000636882 0.025594545 0.016956727 -0.000331065 0.007639092 0.002777516 0.005633027 0.007985534 0.002679710 -0.005409059 0.002586862 -0.005473648 -0.004112275 0.002466032 -0.005348688 0.004338268 -0.000773366 -0.006787432 -0.003426310 0.000009034 -0.006398251 0.003173062 0.000035171 0.003487705 0.000046378 0.001273040 0.001602034 -0.000097321 -0.001850058 0.006897297 -0.004265155 -0.001730270 0.006823119 0.003912053 -0.008883810 -0.007551263 0.000174344 0.042363814 0.010786737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -549.245288296239 -549.245362947401 -0.000074651162 -549.245343732055 0.000019215346 -549.245367955883 -0.000024223828 -549.245368871797 -0.000000915914 -549.245336176041 0.000032695757 -549.245336154892 0.000000021149 -549.245336347446 -0.000000192554 -549.245336396696 -0.000000049250 -549.245336405987 -0.000000009291 -549.245336406830 -0.000000000843 -549.245336406852 -0.000000000022 -549.245336406874 -0.000000000023 -549.245336407 13 5.467453348270e+02 -2.470390162420e+03 7.812820620373e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780525. IVT= 73242 IEndB= 73242 NGot= 2818572288 MDV= 2779968016 LenX= 2779968016 LenY= 2779950151 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= 8778 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 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 -18.816266 -18.774516 -14.013120 -14.004084 -13.942583 -10.046758 -9.978261 -9.931679 -9.930016 -9.928422 -9.907612 -1.022907 -0.943357 -0.900576 -0.831015 -0.763881 -0.724446 -0.659229 -0.611753 -0.560305 -0.540517 -0.520599 -0.502948 -0.455411 -0.444862 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|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 1.13238 0.85936 0.95474 0.89059 0.98813 1.18683 1.26732 0.20466 0.41535 0.51798 1.13255 0.85914 0.97947 0.85382 1.30889 1.05260 1.00985 0.45008 0.20444 0.37222 1.15908 0.83130 0.81385 0.70465 0.92180 0.95568 1.24779 0.12864 0.18741 0.52973 1.15903 0.83134 0.81221 0.69772 0.94067 0.95844 1.24199 0.11456 0.12936 0.51106 1.15977 0.83041 0.87858 0.75312 0.92804 1.00004 0.98584 0.07869 0.19139 0.33064 1.17437 0.81427 0.73407 0.61613 0.82857 0.83693 0.94847 0.09032 0.10265 0.21780 1.17437 0.81422 0.73646 0.64294 0.79431 0.87404 0.95219 0.09411 0.12958 0.24410 1.17444 0.81448 0.78664 0.14087 0.83680 0.88398 0.81836 -0.02528 0.10291 0.18530 1.17430 0.81433 0.73349 0.61812 0.78203 0.87251 0.98180 0.03103 0.06030 0.23143 1.17421 0.81419 0.72470 0.65035 0.86049 0.89820 0.93909 0.08730 0.17036 0.21066 1.17471 0.81397 0.81128 0.23510 0.84965 0.85859 0.70495 0.09639 0.07948 0.18368 0.51676 0.26538 0.51678 0.26538 0.51593 0.26513 0.51593 0.26551 0.51035 0.24311 0.50994 0.24138 0.49551 0.22374 0.49945 0.20830 0.50514 0.24312 0.50510 0.23867 0.47269 0.14835 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 O O N N N C C C C C C H H H H H H H H H H H -0.417346 -0.223073 -0.479929 -0.396392 -0.136531 -0.363583 -0.456343 0.281510 -0.299311 -0.529546 0.192197 0.217862 0.217844 0.218939 0.218564 0.246539 0.248671 0.280753 0.292251 0.251742 0.256225 0.378957 0.00000 1.28929657e-01 1.94847530e+00 -1.73978194e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3277 4.9525 -0.0442 4.9636 -49.7350 -67.2237 -65.8142 1.7359 -0.1922 -0.4928 11.1893 -6.2994 -4.8899 1.7359 -0.1922 -0.4928 -40.5729 21.5710 0.1142 22.2522 0.8429 1.0504 -7.4717 -4.0363 -0.4640 0.9391 -2655.5767 -354.5054 -89.0959 44.6007 -7.4210 5.8422 -1.1829 -2.7739 0.4969 -681.3224 -565.6218 -76.8523 -4.3819 -2.4664 -7.2793 0 -549.2453364 5.459E-9 1.375E-4 8.3190024,-4.6834747,-3.6355277,1.290632,-0.1428618,-0.3663762 C01 [X(C6H11N3O2)] 0.1289297 1.9484753 -0.0173978 @ -0.000159331 0.000159998 -0.000024359 0.000065147 0.000418112 0.000014054 0.000008026 -0.000135270 -0.000017913 -0.000060285 -0.000210334 0.000336255 0.000023597 -0.000170877 -0.000023858 -0.000034036 0.000206542 0.000006697 -0.000041653 0.000019775 0.000007287 0.000037532 0.000328442 -0.000044879 0.000102532 0.000063062 -0.000090286 -0.000119913 0.000108117 -0.000006374 0.000102117 -0.000708371 0.000002149 0.000035474 -0.000002042 0.000002230 0.000034024 -0.000003610 -0.000008096 -0.000004303 -0.000086444 0.000010287 0.000000934 -0.000091731 -0.000005198 -0.000062226 -0.000040287 -0.000060527 0.000011579 -0.000035564 0.000023332 0.000008968 0.000046843 0.000034463 0.000010926 0.000047559 -0.000209225 -0.000002174 0.000029880 -0.000008154 0.000012603 -0.000012753 0.000054316 0.000030460 0.000068953 0.000007799 146.0831 AuxInfo=1/0/N:10,9,6,7,11,8,4,3,5,1,2/CRV:5.3,6.3,9.2,11.1/rA:22OO1NNN2CCC3CCC3HHHHHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s9;s1s2s10;s6;s6;s7;s7;s9;s9;s3;s4;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000152768 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.0831 0 1 AuxInfo=1/0/N:10,9,6,7,11,8,4,3,5,1,2/CRV:5.3,6.3,9.2,11.1/rA:22OO1NNN2CCC3CCC3HHHHHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s9;s1s2s10;s6;s6;s7;s7;s9;s9;s3;s4;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22758.inp" -scrdir="/scratch/" chk=000152768-Freq.chk nprocshared=12 mem=21GB #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 000152768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000708 0.000139 0.128740 0.036628 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.719841e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 593.1174410581 132 308 132 42 42 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 0 146.0831 AuxInfo=1/0/N:10,9,6,7,11,8,4,3,5,1,2/CRV:5.3,6.3,9.2,11.1/rA:22OO1NNN2CCC3CCC3HHHHHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s9;s1s2s10;s6;s6;s7;s7;s9;s9;s3;s4;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322614 0.000000 7.258669 6.648503 0.000000 4.853118 4.342887 2.417264 0.000000 6.626829 5.331209 2.313105 2.388959 0.000000 8.492541 7.594209 1.476367 3.663273 2.483720 0.000000 8.104200 6.817644 2.361899 3.606550 1.498140 1.583082 0.000000 6.147024 5.308445 1.406042 1.383976 1.321836 2.353157 2.257877 0.000000 3.771304 2.893683 3.766102 1.469717 2.867547 4.817956 4.335189 2.474432 0.000000 2.401071 2.481176 4.860802 2.452102 4.372222 6.098528 5.807257 3.761632 1.536999 0.000000 1.405217 1.248717 6.222058 3.812521 5.330049 7.349146 6.823087 4.998265 2.537264 1.515322 0.000000 9.138237 8.296591 2.148454 4.354668 3.244141 1.107472 2.246837 3.115092 5.529444 6.760785 8.027944 0.000000 9.156924 8.282062 2.148441 4.350472 3.239070 1.107564 2.246972 3.110917 5.522163 6.769199 8.030598 1.795202 0.000000 8.628802 7.205784 3.131798 4.295425 2.142208 2.234707 1.105902 3.015214 4.897623 6.389818 7.314374 2.990289 2.398343 0.000000 8.598613 7.212753 3.126433 4.290295 2.142529 2.234567 1.106021 3.011395 4.895953 6.370699 7.301283 2.397827 2.994237 1.784141 0.000000 4.093352 2.825050 4.113850 2.124810 2.868915 4.990325 4.316547 2.790245 1.106075 2.187104 2.787076 5.842021 5.549634 4.635651 4.970840 0.000000 4.087575 2.860830 4.089230 2.118604 2.805504 4.951159 4.256080 2.755221 1.105518 2.187778 2.798909 5.527226 5.792553 4.900453 4.576100 1.765584 0.000000 7.370640 7.074629 1.016405 2.731803 3.275192 2.211777 3.354529 2.170774 4.192470 5.026059 6.483443 2.634660 2.636558 4.080538 4.073992 4.649086 4.639308 0.000000 4.844973 4.817031 2.618512 1.017090 3.290886 4.048257 4.333042 2.087153 2.163411 2.547388 4.048620 4.660788 4.651483 5.042457 5.041823 2.879903 2.906123 2.534295 0.000000 2.626233 3.161578 4.981040 2.715359 4.816118 6.295825 6.176871 4.048897 2.195213 1.108499 2.131000 7.034703 6.820318 6.675435 6.882942 2.563895 3.113492 5.002794 2.530314 0.000000 2.605585 3.179996 4.972266 2.720160 4.782854 6.274545 6.140543 4.033241 2.195722 1.107730 2.133750 6.784916 7.030411 6.867622 6.607294 3.113236 2.559309 5.007730 2.574811 1.773561 0.000000 0.995856 2.395156 8.117188 5.700539 7.296737 9.294680 8.790964 6.941731 4.498925 3.269156 1.969726 9.951681 9.965724 9.268912 9.243538 4.692690 4.693304 8.287272 5.776686 3.537067 3.524630 0.000000 C6H11N3O2 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 0 146.0831 AuxInfo=1/0/N:10,9,6,7,11,8,4,3,5,1,2/CRV:5.3,6.3,9.2,11.1/rA:22OO1NNN2CCC3CCC3HHHHHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s9;s1s2s10;s6;s6;s7;s7;s9;s9;s3;s4;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.9124000 0.3751132 0.3453564 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= 3916 NPrTT= 19965 LenC2= 3574 LenP2D= 12370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.27D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -548.985149051831 -549.057748680195 -0.072599628364 -549.115758921821 -0.058010241626 -548.682823204239 0.432935717582 -549.209823142204 -0.526999937965 -549.231440033081 -0.021616890878 -549.245045408510 -0.013605375429 -549.245378788829 -0.000333380319 -549.245385423403 -0.000006634574 -549.245338075437 0.000047347967 -549.245338060976 0.000000014461 -549.245338161110 -0.000000100134 -549.245338306495 -0.000000145385 -549.245338323716 -0.000000017222 -549.245338323844 -0.000000000127 -549.245338323882 -0.000000000038 -549.245338323891 -0.000000000009 -549.245338324 17 5.467453229029e+02 -2.470390151543e+03 7.812820492581e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780745. IVT= 73462 IEndB= 73462 NGot= 2818572288 MDV= 2779967796 LenX= 2779967796 LenY= 2779949931 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= 8778 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= 2818571932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713853. 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= 8778 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= 5.48D-15 1.45D-09 XBig12= 1.49D+02 6.49D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.48D-15 1.45D-09 XBig12= 9.37D+01 2.12D+00. 66 vectors produced by pass 2 Test12= 5.48D-15 1.45D-09 XBig12= 4.19D-01 6.70D-02. 66 vectors produced by pass 3 Test12= 5.48D-15 1.45D-09 XBig12= 2.59D-04 2.29D-03. 38 vectors produced by pass 4 Test12= 5.48D-15 1.45D-09 XBig12= 3.21D-08 2.06D-05. 6 vectors produced by pass 5 Test12= 5.48D-15 1.45D-09 XBig12= 3.56D-12 2.39D-07. 1 vectors produced by pass 6 Test12= 5.48D-15 1.45D-09 XBig12= 6.41D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 309 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.595 -3.803 92.054 -0.060 -0.027 56.769 162.582 -11.190 193.331 0.074 -0.538 89.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT480.600S Sat Sep 2 07:19:09 2017 -18.81627 -18.77452 -14.01312 -14.00408 -13.94258 -10.04676 -9.97826 -9.93168 -9.93002 -9.92842 -9.90761 -1.02291 -0.94336 -0.90058 -0.83102 -0.76388 -0.72445 -0.65923 -0.61175 -0.56031 -0.54052 -0.52060 -0.50295 -0.45541 -0.44486 -0.41996 -0.41795 -0.41605 -0.38448 -0.38077 -0.35381 -0.34291 -0.33967 -0.33840 -0.32566 -0.32469 -0.30056 -0.28255 -0.24035 -0.19412 -0.19069 -0.15408 -0.05765 0.03313 0.03923 0.03997 0.07618 0.09070 0.09909 0.11085 0.11446 0.12637 0.13259 0.15175 0.15838 0.16325 0.17153 0.18316 0.20505 0.21967 0.23023 0.23264 0.24826 0.25388 0.26094 0.26744 0.27415 0.28948 0.30013 0.30734 0.31786 0.35196 0.36240 0.37052 0.37440 0.38056 0.39251 0.41164 0.42232 0.42483 0.45307 0.45984 0.48838 0.52249 0.56034 0.59524 0.60410 0.60655 0.62022 0.63405 0.64604 0.68547 0.68879 0.70592 0.75392 0.79523 0.80714 0.81547 0.85839 0.87388 0.88759 0.90962 0.94886 0.95285 0.97366 0.99944 1.02639 1.05422 1.05878 1.06675 1.07814 1.12074 1.17696 1.19203 1.28911 1.31124 1.41417 1.47515 1.54945 1.57249 1.68089 22.37766 22.41840 22.52639 22.55615 22.62133 22.63469 31.47491 31.52942 31.57782 41.44534 41.51748 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 O O N N N C C C C C C H H H H H H H H H H H -0.417346 -0.223072 -0.479925 -0.396389 -0.136529 -0.363567 -0.456337 0.281493 -0.299317 -0.529546 0.192197 0.217859 0.217839 0.218937 0.218563 0.246539 0.248671 0.280754 0.292251 0.251743 0.256227 0.378958 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N C C C C C C -0.038389 -0.223072 -0.199172 -0.104137 -0.136529 0.072131 -0.018838 0.281493 0.195892 -0.021577 0.192197 0.00000 -1.47963749e-01 -1.94714909e+00 -1.33839293e-02 1.24594866e+02 -3.80343720e+00 9.20535655e+01 -6.00378008e-02 -2.70630144e-02 5.67690725e+01 -295.3922 -111.0280 -1.9282 0.0007 0.0008 0.0008 5.7495 11.9199 19.3580 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 -295.3918 -111.0172 15.6018 36.9011 64.0440 75.5300 130.1933 195.2630 241.4148 249.2688 257.6266 409.3913 498.8680 509.0288 592.4765 636.9426 652.8475 718.3087 739.3314 783.1281 830.5753 872.0724 899.2544 935.3634 1012.5615 1038.4667 1060.2443 1069.9771 1085.9442 1102.7683 1133.0024 1173.0751 1192.2238 1204.9247 1229.2213 1255.3283 1262.2691 1272.0372 1300.4779 1328.2880 1383.2216 1418.4796 1445.4306 1480.9659 1501.0791 1501.7838 1533.5139 1635.6101 1674.0252 2964.4658 2985.7285 2991.7820 3003.1010 3005.6184 3030.2300 3041.0615 3058.8549 3516.1171 3603.7483 3612.2970 1.1769 1.7993 6.9549 3.4628 2.3769 5.5669 3.4205 5.8605 1.1902 6.6561 3.1582 4.8975 4.0586 1.7817 4.7642 1.3423 7.0723 6.1507 6.5088 1.3124 1.1719 5.1229 4.2293 4.4001 3.9867 2.6283 3.7297 1.8300 1.5944 3.0722 3.1068 1.1221 1.1671 1.0819 1.3625 1.5523 1.0880 1.6260 1.3073 1.6236 1.7582 1.7065 1.0990 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