Gaussian 09 GINC-KIMIK2079 CBGUSER 000201493 EM64L-G09RevD.01 3-Nov-2017 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 184.10789999999997 0 1 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,14,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s2s4s7;s8;s9;s11s12;s3s4s5;s7;s7;s8;s9;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9090.inp" -scrdir="/scratch/" chk=000201493.chk nprocshared=4 mem=3GB #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 000201493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 6 7 10 14 10 14 22 14 23 24 8 9 10 15 16 11 17 12 18 13 19 13 20 21 1.3936 1.4375 1.2071 1.2087 1.4138 1.4459 1.0315 1.4069 1.0134 1.0065 1.3966 1.4064 1.5327 1.1115 1.1066 1.4004 1.0865 1.3932 1.087 1.3968 1.0909 1.4023 1.0903 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 10 14 14 14 23 1 1 8 1 1 1 10 10 15 6 6 11 6 6 12 2 2 4 8 8 13 9 9 13 11 11 12 3 3 4 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 14 22 22 23 24 24 8 9 9 10 15 16 15 16 16 11 17 17 12 18 18 4 7 7 13 19 19 13 20 20 12 21 21 4 5 5 118.2891 123.9701 117.4766 118.0353 116.8195 122.0042 114.9438 125.1761 112.1991 122.6004 112.9255 102.0263 111.5836 110.3521 110.5857 109.013 117.9264 122.1341 119.9349 118.12 120.0033 121.8759 124.0745 121.5964 114.2274 120.7168 119.2664 120.0163 120.5079 119.6639 119.828 120.1284 120.0413 119.8303 124.2509 122.4755 113.122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 14 14 22 22 10 10 22 22 23 23 24 24 1 1 9 9 1 1 8 8 1 1 15 15 16 16 6 6 17 17 6 6 18 18 8 8 19 19 9 9 20 20 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 6 6 7 7 7 10 10 10 10 14 14 14 14 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 9 10 15 16 2 7 2 7 3 5 3 5 3 4 3 4 11 17 11 17 12 18 12 18 2 4 2 4 2 4 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 21 -14.1176 167.6469 83.3387 -158.2243 -41.9617 14.7111 -168.9151 -173.7248 2.649 29.0594 -155.3305 -142.4609 33.1491 -10.3749 173.9262 -161.2102 23.0909 -178.119 1.0986 -0.0583 179.1593 178.2473 -2.0603 -0.0407 179.6517 -169.9829 13.5433 76.5526 -99.9212 -44.1445 139.3818 0.0707 179.8342 -179.1648 0.5987 0.1288 179.9787 -179.5575 0.2924 0.0153 179.9635 -179.7464 0.2017 -0.1182 179.9335 -179.9678 0.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5048 LenP2D= 17193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.23D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00272 0.00777 0.01056 0.01296 0.01642 0.01716 0.02027 0.02061 0.02088 0.02092 0.02100 0.02109 0.02118 0.02139 0.02401 0.02707 0.03927 0.05135 0.06057 0.07667 0.11774 0.12258 0.15221 0.15593 0.15950 0.15996 0.16004 0.16028 0.16146 0.16309 0.21985 0.22074 0.22413 0.22789 0.24060 0.24156 0.25015 0.25980 0.26804 0.28205 0.31066 0.32400 0.33295 0.34551 0.34753 0.34800 0.35092 0.35244 0.35374 0.37448 0.40580 0.41233 0.41716 0.42573 0.43177 0.44380 0.45543 0.45701 0.45768 0.46552 0.46984 0.48534 0.73363 0.73777 1.00193 RFO step: Lambda=-5.11169871D-07. 1 2 3 0.00334898 0.00000499 0.00000000 0.00000303 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.68652 2.77912 2.36871 2.36812 2.64432 2.70948 1.94160 2.63362 1.92351 1.92483 2.67429 2.67344 2.92712 2.08545 2.08625 2.67452 2.06808 2.66438 2.06817 2.66849 2.07013 2.67676 2.07016 2.06885 2.05653 2.21865 1.99175 2.07259 2.03651 2.15743 2.07547 2.16737 2.00433 2.11142 1.98764 1.82918 1.95419 1.89133 1.89795 1.90007 2.07391 2.12420 2.08503 2.08400 2.07672 2.12239 2.21693 2.10695 1.95900 2.10958 2.07755 2.09605 2.10219 2.08440 2.09656 2.08526 2.09871 2.09921 2.17669 2.15606 1.95012 -0.20361 2.95018 1.46042 -2.75879 -0.70182 -0.06410 3.05075 3.09927 -0.06907 -0.30537 2.86189 2.81355 -0.30237 -0.03149 3.08479 2.93022 -0.23669 -3.13265 -0.00126 -0.00397 3.12743 3.12972 -0.02498 -0.00011 3.12838 -2.83031 0.33613 1.42488 -1.69187 -0.63799 2.52845 0.00489 -3.14151 -3.12674 0.01004 0.00336 3.13630 -3.12477 0.00817 -0.00172 -3.14092 -3.13846 0.00554 -0.00246 3.13673 -3.13534 0.00385 -0.00001 -0.00001 0.00008 -0.00036 -0.00020 0.00011 0.00003 -0.00008 0.00004 0.00003 0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00006 0.00005 0.00000 0.00005 -0.00006 0.00000 0.00004 -0.00002 -0.00003 0.00003 -0.00002 0.00002 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00005 -0.00007 0.00012 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00006 0.00002 -0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00001 -0.00006 0.00001 -0.00002 0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00012 0.00018 0.00000 -0.00022 0.00028 -0.00003 0.00000 -0.00002 -0.00002 0.00007 -0.00004 -0.00011 -0.00004 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00006 0.00000 0.00009 -0.00011 0.00019 -0.00029 0.00002 0.00001 0.00004 -0.00005 -0.00015 0.00016 0.00005 0.00002 -0.00002 -0.00005 0.00003 -0.00002 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00014 0.00014 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00011 0.00014 -0.00003 -0.00186 -0.00221 0.00135 0.00139 0.00145 -0.00049 -0.00067 0.00052 0.00034 -0.00188 -0.00157 -0.00292 -0.00261 0.00047 0.00016 -0.00007 -0.00038 -0.00025 -0.00025 0.00013 0.00013 0.00026 0.00023 -0.00008 -0.00011 -0.00075 -0.00058 -0.00087 -0.00071 -0.00081 -0.00064 0.00012 -0.00006 0.00012 -0.00006 -0.00022 0.00007 -0.00018 0.00011 -0.00042 -0.00010 -0.00023 0.00009 0.00047 0.00015 0.00017 -0.00015 -0.00004 0.00000 0.00009 -0.00047 -0.00050 0.00048 0.00006 -0.00022 0.00005 0.00004 0.00007 -0.00007 -0.00003 0.00003 -0.00001 -0.00006 0.00002 0.00000 0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00017 0.00026 -0.00009 0.00044 -0.00026 0.00005 0.00006 0.00001 -0.00009 0.00031 -0.00014 0.00014 -0.00008 0.00006 -0.00033 0.00005 0.00004 -0.00009 0.00007 -0.00006 -0.00001 -0.00009 -0.00041 0.00046 0.00000 -0.00002 0.00002 0.00000 -0.00007 0.00006 -0.00004 0.00000 0.00004 0.00007 0.00016 -0.00024 -0.00225 -0.00067 0.00184 0.00182 0.00140 0.00050 -0.00088 0.00043 -0.00095 0.00386 0.00393 0.00394 0.00401 0.00147 0.00140 0.00297 0.00290 0.00112 0.00061 -0.00055 -0.00106 -0.00100 -0.00098 0.00052 0.00054 -0.00344 -0.00216 -0.00339 -0.00212 -0.00299 -0.00171 -0.00025 0.00004 0.00025 0.00053 0.00031 -0.00026 0.00028 -0.00029 0.00106 0.00025 0.00077 -0.00004 -0.00109 -0.00028 -0.00051 0.00030 -0.00002 0.00013 0.00027 -0.00047 -0.00072 0.00076 0.00003 -0.00022 0.00003 0.00002 0.00014 -0.00012 -0.00015 -0.00001 -0.00002 -0.00009 0.00004 0.00001 0.00004 0.00008 0.00001 -0.00003 -0.00001 -0.00001 0.00004 -0.00017 0.00035 -0.00020 0.00062 -0.00055 0.00007 0.00008 0.00005 -0.00014 0.00015 0.00002 0.00019 -0.00006 0.00004 -0.00039 0.00008 0.00002 -0.00010 0.00010 -0.00007 -0.00003 -0.00010 -0.00054 0.00061 0.00000 -0.00002 0.00002 0.00001 -0.00009 0.00007 -0.00006 0.00001 0.00005 -0.00004 0.00030 -0.00027 -0.00411 -0.00288 0.00319 0.00321 0.00286 0.00002 -0.00155 0.00095 -0.00062 0.00198 0.00236 0.00101 0.00140 0.00194 0.00155 0.00290 0.00252 0.00087 0.00036 -0.00042 -0.00093 -0.00074 -0.00075 0.00044 0.00043 -0.00419 -0.00275 -0.00427 -0.00282 -0.00379 -0.00235 -0.00013 -0.00002 0.00037 0.00047 0.00009 -0.00019 0.00010 -0.00018 0.00065 0.00016 0.00054 0.00005 -0.00062 -0.00013 -0.00034 0.00015 2.68649 2.77925 2.36898 2.36764 2.64360 2.71024 1.94163 2.63340 1.92354 1.92485 2.67443 2.67333 2.92697 2.08543 2.08623 2.67443 2.06812 2.66439 2.06820 2.66856 2.07014 2.67672 2.07014 2.06885 2.05657 2.21848 1.99210 2.07239 2.03713 2.15688 2.07555 2.16744 2.00438 2.11129 1.98779 1.82920 1.95438 1.89127 1.89800 1.89969 2.07399 2.12422 2.08493 2.08410 2.07665 2.12236 2.21682 2.10641 1.95961 2.10958 2.07753 2.09606 2.10220 2.08432 2.09664 2.08520 2.09872 2.09926 2.17665 2.15636 1.94986 -0.20772 2.94730 1.46361 -2.75558 -0.69896 -0.06408 3.04920 3.10022 -0.06968 -0.30340 2.86425 2.81457 -0.30097 -0.02955 3.08634 2.93312 -0.23417 -3.13178 -0.00089 -0.00439 3.12650 3.12898 -0.02574 0.00033 3.12880 -2.83450 0.33338 1.42062 -1.69469 -0.64178 2.52610 0.00476 -3.14154 -3.12637 0.01052 0.00345 3.13611 -3.12467 0.00799 -0.00108 -3.14076 -3.13792 0.00559 -0.00308 3.13660 -3.13568 0.00400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000364 0.000050 0.009162 0.003350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.306650e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 6 7 10 14 10 14 22 14 23 24 8 9 10 15 16 11 17 12 18 13 19 13 20 21 1.4216 1.4706 1.2535 1.2532 1.3993 1.4338 1.0275 1.3937 1.0179 1.0186 1.4152 1.4147 1.549 1.1036 1.104 1.4153 1.0944 1.4099 1.0944 1.4121 1.0955 1.4165 1.0955 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-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 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 6 10 10 14 14 14 23 1 1 8 1 1 1 10 10 15 6 6 11 6 6 12 2 2 4 8 8 13 9 9 13 11 11 12 3 3 4 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 14 22 22 23 24 24 8 9 9 10 15 16 15 16 16 11 17 17 12 18 18 4 7 7 13 19 19 13 20 20 12 21 21 4 5 5 117.8304 127.1191 114.119 118.7506 116.6833 123.6119 118.9159 124.1809 114.8398 120.9756 113.8832 104.8041 111.9668 108.365 108.7448 108.8663 118.8263 121.7079 119.4632 119.4042 118.9874 121.604 127.0205 120.7193 112.2425 120.8701 119.0347 120.0946 120.4464 119.4276 120.1242 119.4767 120.2472 120.276 124.7154 123.5334 111.7339 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 6 6 6 14 14 22 22 10 10 22 22 23 23 24 24 1 1 9 9 1 1 8 8 1 1 15 15 16 16 6 6 17 17 6 6 18 18 8 8 19 19 9 9 20 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 6 6 7 7 7 10 10 10 10 14 14 14 14 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 9 10 15 16 2 7 2 7 3 5 3 5 3 4 3 4 11 17 11 17 12 18 12 18 2 4 2 4 2 4 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 -11.6661 169.0326 83.6759 -158.0669 -40.2112 -3.6724 174.7951 177.5751 -3.9574 -17.4966 163.9741 161.2046 -17.3247 -1.8044 176.7453 167.8891 -13.5612 -179.4878 -0.0721 -0.2274 179.1883 179.3195 -1.4315 -0.0063 179.2428 -162.1647 19.2586 81.6398 -96.9369 -36.554 144.8693 0.28 -179.9955 -179.1491 0.5754 0.1926 179.6969 -179.0361 0.4682 -0.0988 -179.9613 -179.8204 0.3171 -0.141 179.7215 -179.6418 -DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,14,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s2s4s7;s8;s9;s11s12;s3s4s5;s7;s7;s8;s9;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.593936 0.000000 4.850240 2.952573 0.000000 2.690703 2.316946 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2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 O 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13226 0.85940 0.93786 0.90726 1.13989 1.18656 1.13091 0.32370 0.37817 0.29325 1.13246 0.85920 0.97701 0.83061 1.15305 1.05176 1.20253 0.33540 0.26427 0.35384 1.13246 0.85922 0.97645 0.82623 1.16318 1.06407 1.18378 0.38363 0.19685 0.39754 1.15919 0.83113 0.82629 0.72165 1.07195 1.05244 0.98684 0.34472 0.29737 0.18091 1.15915 0.83129 0.82861 0.72729 1.09253 0.97771 1.06838 0.41495 0.17304 0.35227 1.17444 0.81401 0.77927 0.27537 0.79734 0.93906 0.81228 0.04930 -0.09696 0.07772 1.17436 0.81405 0.74725 0.66149 0.86933 0.90967 0.83877 0.12420 0.18755 0.13221 1.17428 0.81414 0.74975 0.50236 0.88804 0.91076 0.85925 0.14275 0.08821 0.20981 1.17432 0.81410 0.75081 0.53434 0.86018 0.94013 0.84176 0.12782 0.19659 0.16281 1.17451 0.81410 0.79559 0.23129 0.85047 0.81665 0.83584 0.09489 0.09086 0.07643 1.17440 0.81411 0.75644 0.52689 0.84707 0.94962 0.81928 0.07926 0.13067 0.12651 1.17440 0.81415 0.75796 0.50356 0.85856 0.93167 0.82667 0.13912 0.01358 0.17090 1.17436 0.81418 0.75354 0.51832 0.87128 0.91453 0.84275 0.18129 -0.01204 0.19956 1.17449 0.81445 0.79571 0.13430 0.80848 0.87030 0.81594 0.13302 0.05495 0.13132 0.50640 0.22895 0.50706 0.24449 0.51673 0.22017 0.51470 0.22257 0.51734 0.24774 0.51847 0.24803 0.51867 0.24616 0.48090 0.16723 0.49187 0.16999 0.49975 0.19315 -1.0967 4.5439 -2.0336 5.0975 -75.5197 -87.5197 -79.6111 16.3534 -6.9945 1.8737 5.3638 -6.6362 1.2724 16.3534 -6.9945 1.8737 31.0013 139.5162 -37.0494 -39.2480 78.5547 -77.1678 1.1573 51.8713 -22.2242 9.1261 -2527.0803 -705.1073 -821.5175 264.6811 -200.0139 264.8298 15.0595 -176.5350 52.8594 -615.8881 -530.7729 -271.2022 29.3500 -40.3527 88.4762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,14,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s2s4s7;s8;s9;s11s12;s3s4s5;s7;s7;s8;s9;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.671901 0.000000 5.071772 2.992886 0.000000 2.710729 2.375167 2.381738 0.000000 4.601755 4.337193 2.332861 2.340490 0.000000 1.421644 4.314335 5.656526 3.370226 4.911649 0.000000 1.470649 2.440107 4.495412 2.449139 4.741082 2.477101 0.000000 2.506864 4.082454 5.623764 3.651700 5.135140 1.415175 2.916985 0.000000 2.390041 5.682792 6.710711 4.420462 5.553797 1.414726 3.731182 2.462724 0.000000 2.531146 1.253468 3.010855 1.399312 3.675019 3.289393 1.548966 3.366570 4.589021 0.000000 3.771640 5.344782 6.669983 4.856195 5.951188 2.436637 4.327447 1.415297 2.825822 4.711453 0.000000 3.695231 6.636533 7.597974 5.450254 6.309040 2.438849 4.907933 2.835348 1.409930 5.641090 2.443140 0.000000 4.240612 6.502142 7.587387 5.640738 6.494729 2.822316 5.155038 2.459264 2.453230 5.699398 1.412103 1.416479 0.000000 4.111279 3.023421 1.253154 1.433793 1.393653 4.630066 3.841220 4.749883 5.572577 2.536803 5.781751 6.465601 6.564355 0.000000 2.051843 2.892443 4.860139 2.998220 5.252860 3.323572 1.103570 3.961864 4.392924 2.166638 5.355681 5.678054 6.085320 4.310978 0.000000 2.143895 2.629910 5.168203 3.302540 5.573960 2.674268 1.103997 2.714786 3.982784 2.171904 4.044006 4.978228 5.010368 4.626112 1.795717 0.000000 2.799805 3.233950 5.084598 3.370218 5.045600 2.197359 2.627835 1.094378 3.462179 2.791575 2.173569 3.929540 3.443672 4.408971 3.710895 2.247844 0.000000 2.564152 6.145472 7.025405 4.703442 5.772146 2.167925 4.017651 3.443690 1.094427 4.969985 3.919930 2.191562 3.454401 5.856382 4.438209 4.442180 4.355292 0.000000 4.667978 5.598806 6.963534 5.421116 6.436358 3.426765 4.983809 2.169805 3.921272 5.184151 1.095464 3.438534 2.178395 6.211123 6.046745 4.560384 2.485279 5.015321 0.000000 4.558716 7.675586 8.493073 6.350750 7.022940 3.430070 5.863705 3.930810 2.169268 6.635459 3.438048 1.095480 2.182667 7.318105 6.549341 5.982116 5.025019 2.521801 4.347605 0.000000 5.335084 7.466194 8.473093 6.637243 7.314310 3.917101 6.227924 3.450037 3.444949 6.721336 2.179470 2.183721 1.094789 7.469663 7.168966 6.028747 4.343908 4.362544 2.512886 2.518232 0.000000 2.145569 3.221976 3.256948 1.027452 2.496861 2.813272 2.457390 3.437204 3.642870 2.046640 4.594655 4.746231 5.150945 2.128048 2.976684 3.411425 3.468840 3.797328 5.329119 5.564519 6.168809 0.000000 5.618101 5.050623 2.546784 3.269874 1.017878 5.906581 5.706281 6.062951 6.509645 4.544410 6.798805 7.192477 7.331625 2.062132 6.183288 6.523002 5.935370 6.718938 7.207400 7.864704 8.086349 3.502828 0.000000 4.252187 4.759280 3.250348 2.547378 1.018575 4.381577 4.697354 4.710091 4.819194 3.902784 5.405844 5.496576 5.769832 2.133396 5.280070 5.524522 4.832805 5.019040 5.983265 6.135252 6.562840 2.318524 1.753908 0.000000 1.1686672 0.3735393 0.3405024 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5036 LenP2D= 17085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.73D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -682.955431889530 -682.719411105145 0.236020784385 -683.181647563977 -0.462236458831 -683.266026670935 -0.084379106959 -683.284621129237 -0.018594458302 -683.288639142008 -0.004018012771 -683.289160052670 -0.000520910662 -683.289175067763 -0.000015015093 -683.289182392989 -0.000007325226 -683.289201749829 -0.000019356841 -683.289201697661 0.000000052168 -683.289201969231 -0.000000271570 -683.289202002125 -0.000000032894 -683.289202028509 -0.000000026384 -683.289202029561 -0.000000001052 -683.289202029619 -0.000000000058 -683.289202029630 -0.000000000011 -683.289202030 17 6.807677797757e+02 -3.315229934530e+03 1.092282802678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.31466148e-01 1.78769441e+00 -8.00064968e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002329501 0.011132923 0.000296227 0.033714785 -0.050753162 0.039280458 0.010053496 -0.064946055 0.005635151 -0.002106986 0.007677009 -0.004530573 -0.002165876 -0.001801861 0.009407625 -0.000783844 0.013416646 -0.002761156 0.001675692 0.009633589 0.009033837 0.002808270 -0.004660963 0.003675798 -0.001884109 -0.001937148 -0.001584223 -0.022421980 0.041620586 -0.037413252 -0.002360896 -0.010754996 -0.000959987 -0.007300958 0.007391142 -0.006346256 -0.008049467 -0.004182288 -0.006750684 -0.008214803 0.058084984 -0.009706259 0.003193204 -0.008767832 0.001069439 0.003430843 -0.001707999 0.000385942 0.003319118 -0.003209162 0.002228992 0.001786410 0.003873974 0.001555658 -0.000270091 -0.002998916 -0.000353396 -0.002315820 0.002262934 -0.001806848 -0.003432634 -0.001931833 -0.002930708 0.001713908 -0.003290559 0.003918765 0.000181619 -0.007268724 -0.004632869 -0.002899383 0.013117712 0.003288320 0.064946055 0.015983868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -683.301460510794 -683.301663630959 -0.000203120165 -683.301662934482 0.000000696476 -683.301664274293 -0.000001339811 -683.301691721915 -0.000027447621 -683.301691780570 -0.000000058655 -683.301691830828 -0.000000050258 -683.301691929750 -0.000000098922 -683.301691944786 -0.000000015036 -683.301691945652 -0.000000000866 -683.301691945682 -0.000000000030 -683.301691945675 0.000000000007 -683.301691946 12 6.801144988928e+02 -3.289255663835e+03 1.079567281453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 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 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 -18.818628 -18.758060 -18.744799 -14.053804 -14.035244 -10.048451 -10.026162 -9.983511 -9.979683 -9.924347 -9.924171 -9.924039 -9.921301 -9.917582 -0.994607 -0.979557 -0.960076 -0.871352 -0.832815 -0.791056 -0.712825 -0.693805 -0.667745 -0.615070 -0.568446 -0.555944 -0.532822 -0.528678 -0.506695 -0.483107 -0.456980 -0.449477 -0.431403 -0.422270 -0.404439 -0.394199 -0.389395 -0.376153 -0.362843 -0.360011 -0.344130 -0.339120 -0.325285 -0.306222 -0.302800 -0.253645 -0.244944 -0.243629 -0.234773 -0.219397 -0.205920 -0.066175 -0.054067 -0.045046 0.002689 0.024142 0.038809 0.077599 0.083622 0.086855 0.090552 0.107179 0.117428 0.128677 0.128766 0.139931 0.146268 0.151065 0.161925 0.176849 0.199691 0.204127 0.218263 0.222470 0.246889 0.249853 0.259737 0.268234 0.273315 0.281841 0.288318 0.300485 0.315834 0.323116 0.334496 0.342792 0.350353 0.359019 0.362622 0.366991 0.383339 0.386139 0.397994 0.406228 0.412397 0.426111 0.438200 0.448009 0.456656 0.464768 0.471752 0.494906 0.500257 0.516275 0.559938 0.578199 0.584922 0.597895 0.607985 0.620118 0.629430 0.642202 0.686162 0.713968 0.718625 0.757985 0.775102 0.787704 0.793692 0.835457 0.853349 0.863309 0.880831 0.898771 0.912632 0.922989 0.927216 0.952690 0.963168 0.986547 1.029514 1.047590 1.070011 1.095983 1.117792 1.129159 1.169319 1.225808 1.269626 1.283812 1.308799 1.377719 1.481550 1.648467 1.683605 1.777460 22.255407 22.349742 22.401319 22.511863 22.538911 22.552774 22.613682 22.655235 22.753996 31.415010 31.453911 41.528359 41.535329 41.542490 29.116494 29.117048 29.117407 22.044416 22.046436 15.961165 15.957717 15.957343 15.956757 15.955669 15.956298 15.955246 15.954790 15.956204 2.431533 2.444148 2.641471 2.254478 2.086934 1.545036 1.681991 1.622685 1.784066 1.747806 1.465975 1.674312 1.679569 1.476476 1.369097 1.494874 1.440017 1.246508 1.575378 1.333038 1.384661 1.328510 1.310604 2.374140 2.012573 1.734046 1.751518 1.444154 1.533147 1.681074 1.823475 2.042981 2.012488 1.165847 2.133232 1.960929 2.315487 2.079891 1.478174 1.570457 2.355441 1.749573 1.827337 1.533475 1.439885 1.630488 1.609913 1.493696 1.219424 1.459659 1.374136 1.682220 1.479723 1.982348 1.854886 1.695702 1.774373 1.024059 1.419621 1.262566 1.350863 1.456160 1.299394 1.671793 1.562799 1.566995 1.562795 1.801792 1.534107 1.752442 1.790216 1.823569 1.702402 1.638151 1.716304 1.736936 1.839065 1.963940 1.600155 1.776551 2.295920 2.171559 2.140695 2.210886 2.051804 1.993475 2.870169 2.118996 1.908028 3.554068 2.038817 2.330381 2.061842 2.393213 2.645767 2.313498 2.118163 2.039261 2.850514 2.540341 2.743528 2.502202 2.669724 2.566917 2.787744 2.706106 2.856754 2.874731 3.049180 2.936862 2.916153 2.920416 2.907108 2.972659 2.858589 3.010789 3.060700 2.822827 2.570936 2.581497 2.685691 3.096132 2.556581 2.808086 3.328841 2.803988 2.770425 3.647092 2.938473 5.087636 5.105666 5.412278 57.408750 57.396670 57.405974 57.405187 57.405419 57.387025 57.392853 57.396013 57.381513 80.073896 80.076517 105.846619 105.844353 105.841662 6.801144988928D+02 PT4209.500S Fri Nov 3 22:04:39 2017 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 O O O N N C C C C C C C C C H H H H H H H H H H -0.289270 -0.160130 -0.183420 -0.472495 -0.625210 0.378172 -0.458879 -0.339354 -0.402869 0.219367 -0.224231 -0.190569 -0.257759 0.267028 0.264650 0.248456 0.263102 0.262723 0.234917 0.233496 0.235174 0.351864 0.338136 0.307100 0.00000 -10.04845 -10.02616 -9.98351 -9.97968 -9.92435 -9.92417 -9.92404 -9.92130 -9.91758 -0.99461 -0.97956 -0.96008 -0.87135 -0.83281 -0.79106 -0.71282 -0.69380 -0.66775 -0.61507 -0.56845 -0.55594 -0.53282 -0.52868 -0.50670 -0.48311 -0.45698 -0.44948 -0.43140 -0.42227 -0.40444 -0.39420 -0.38939 -0.37615 -0.36284 -0.36001 -0.34413 -0.33912 -0.32528 -0.30622 -0.30280 -0.25364 -0.24494 -0.24363 -0.23477 -0.21940 -0.20592 -0.06618 -0.05407 -0.04505 0.00269 0.02414 0.03881 0.07760 0.08362 0.08685 0.09055 0.10718 0.11743 0.12868 0.12877 0.13993 0.14627 0.15107 0.16192 0.17685 0.19969 0.20413 0.21826 0.22247 0.24689 0.24985 0.25974 0.26823 0.27331 0.28184 0.28832 0.30048 0.31583 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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 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 O 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13233 0.85936 0.94078 0.92056 1.13294 1.17313 1.12075 0.34353 0.37956 0.30440 1.13256 0.85912 0.98146 0.85291 1.17472 1.02791 1.16376 0.37521 0.25737 0.36313 1.13254 0.85915 0.97960 0.84617 1.07519 1.03779 1.26230 0.29464 0.31860 0.41182 1.15917 0.83113 0.82904 0.70972 1.03832 1.05704 1.02511 0.26881 0.29078 0.22250 1.15911 0.83136 0.82313 0.72479 1.02465 1.15064 0.97101 0.27249 0.47102 0.21539 1.17449 0.81405 0.77706 0.30101 0.78554 0.93400 0.80394 0.06299 -0.09623 0.07711 1.17439 0.81405 0.74655 0.66946 0.87913 0.88585 0.83693 0.12499 0.17802 0.13799 1.17433 0.81416 0.74951 0.52025 0.87695 0.90430 0.85387 0.14497 0.08709 0.20956 1.17435 0.81413 0.75013 0.54684 0.85324 0.93579 0.83774 0.12836 0.18616 0.16170 1.17456 0.81416 0.79416 0.24437 0.83516 0.82650 0.81483 0.09648 0.08454 0.09715 1.17443 0.81413 0.75625 0.53741 0.83961 0.94395 0.81557 0.08781 0.12709 0.12699 1.17443 0.81417 0.75774 0.51632 0.84938 0.92609 0.82391 0.13539 0.02245 0.17307 1.17440 0.81420 0.75367 0.53102 0.86468 0.90660 0.83812 0.18559 -0.01199 0.19734 1.17453 0.81449 0.79634 0.12319 0.83126 0.80659 0.84030 0.11228 0.11319 0.09719 0.50827 0.22032 0.50782 0.24123 0.51356 0.22649 0.51145 0.23115 0.51506 0.25199 0.51543 0.25149 0.51508 0.25083 0.48442 0.16770 0.48665 0.16451 0.49158 0.19069 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 O O O N N C C C C C C C C C H H H H H H H H H H -0.307354 -0.188143 -0.217802 -0.431611 -0.643591 0.366049 -0.447359 -0.334988 -0.388430 0.218099 -0.223231 -0.192951 -0.253627 0.290649 0.271412 0.250956 0.259946 0.257403 0.232954 0.233083 0.234082 0.347881 0.348840 0.317733 0.00000 -1.55970262e+00 1.40291659e+00 -1.52436360e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9644 3.5659 -3.8745 6.5912 -94.0907 -86.7623 -75.0069 15.2404 -9.1134 5.0582 -8.8041 -1.4757 10.2797 15.2404 -9.1134 5.0582 -91.6362 122.9071 -59.4884 -47.3477 81.4481 -82.4166 4.0676 51.1773 -33.8403 20.8094 -3226.6017 -623.0137 -807.8039 362.1385 -235.2122 255.3307 93.2839 -254.1840 107.0974 -664.2121 -555.8118 -282.9393 78.9445 -75.3180 92.9776 0 -683.3016919 8.292E-9 9.066E-5 -6.5456061,-1.0971226,7.6427287,11.3308651,-6.7755791,3.7606132 C01 [X(C9H10N2O3)] -1.5597026 1.4029166 -1.5243636 @ 0.000035806 0.000017161 -0.000020950 0.000075155 -0.000018349 0.000082503 -0.000252917 0.000237156 -0.000111479 -0.000119574 -0.000038064 0.000249168 0.000068083 -0.000015021 0.000109260 -0.000023720 0.000058244 0.000085638 0.000020301 -0.000003446 0.000005093 -0.000052055 -0.000007208 -0.000025142 0.000002886 -0.000047869 -0.000011823 -0.000096656 0.000056945 -0.000352474 0.000044413 -0.000005895 -0.000007514 0.000032448 0.000008904 -0.000027727 -0.000042241 0.000010438 0.000020006 0.000312918 -0.000282630 0.000008254 -0.000025620 -0.000007171 0.000039469 0.000026273 0.000006876 0.000024639 0.000008881 -0.000018616 -0.000021685 0.000010074 0.000015226 0.000012987 0.000003277 -0.000000969 -0.000002283 0.000006308 0.000011723 0.000010090 -0.000001234 0.000008543 -0.000000560 -0.000007981 0.000010818 -0.000034792 0.000007906 -0.000012953 -0.000049667 -0.000032731 0.000016160 0.000018990 184.10789999999997 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,14,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s2s4s7;s8;s9;s11s12;s3s4s5;s7;s7;s8;s9;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000201493 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,14,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s2s4s7;s8;s9;s11s12;s3s4s5;s7;s7;s8;s9;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10319.inp" -scrdir="/scratch/" chk=000201493-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 000201493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000441 0.000098 0.013698 0.003726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.266203e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 846.2721938114 160 376 160 51 51 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 24 24 24 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 0 184.10789999999997 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,14,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s2s4s7;s8;s9;s11s12;s3s4s5;s7;s7;s8;s9;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.671901 0.000000 5.071772 2.992885 0.000000 2.710728 2.375166 2.381738 0.000000 4.601755 4.337193 2.332860 2.340490 0.000000 1.421644 4.314335 5.656526 3.370226 4.911649 0.000000 1.470649 2.440107 4.495412 2.449139 4.741082 2.477101 0.000000 2.506865 4.082454 5.623765 3.651700 5.135140 1.415175 2.916985 0.000000 2.390041 5.682792 6.710711 4.420462 5.553797 1.414727 3.731183 2.462724 0.000000 2.531145 1.253467 3.010856 1.399312 3.675019 3.289392 1.548966 3.366570 4.589021 0.000000 3.771640 5.344781 6.669984 4.856194 5.951188 2.436636 4.327447 1.415297 2.825822 4.711453 0.000000 3.695231 6.636533 7.597974 5.450254 6.309041 2.438850 4.907933 2.835349 1.409930 5.641090 2.443140 0.000000 4.240612 6.502142 7.587387 5.640738 6.494729 2.822315 5.155038 2.459264 2.453230 5.699397 1.412102 1.416479 0.000000 4.111279 3.023421 1.253154 1.433794 1.393653 4.630066 3.841220 4.749883 5.572577 2.536803 5.781751 6.465601 6.564355 0.000000 2.051844 2.892443 4.860140 2.998220 5.252860 3.323573 1.103571 3.961864 4.392924 2.166638 5.355681 5.678055 6.085320 4.310978 0.000000 2.143895 2.629910 5.168203 3.302540 5.573959 2.674268 1.103996 2.714785 3.982784 2.171904 4.044005 4.978228 5.010368 4.626112 1.795717 0.000000 2.799805 3.233950 5.084599 3.370218 5.045600 2.197358 2.627835 1.094378 3.462179 2.791575 2.173568 3.929540 3.443672 4.408971 3.710895 2.247844 0.000000 2.564152 6.145471 7.025405 4.703441 5.772145 2.167925 4.017651 3.443690 1.094427 4.969984 3.919930 2.191562 3.454401 5.856382 4.438210 4.442180 4.355292 0.000000 4.667979 5.598806 6.963534 5.421116 6.436358 3.426765 4.983809 2.169805 3.921272 5.184150 1.095465 3.438534 2.178395 6.211123 6.046744 4.560383 2.485279 5.015321 0.000000 4.558716 7.675586 8.493073 6.350750 7.022940 3.430070 5.863705 3.930810 2.169268 6.635458 3.438047 1.095479 2.182666 7.318106 6.549341 5.982116 5.025018 2.521801 4.347605 0.000000 5.335084 7.466194 8.473094 6.637243 7.314310 3.917101 6.227924 3.450037 3.444949 6.721335 2.179470 2.183721 1.094789 7.469663 7.168967 6.028746 4.343908 4.362544 2.512887 2.518232 0.000000 2.145568 3.221976 3.256949 1.027452 2.496861 2.813272 2.457390 3.437204 3.642869 2.046640 4.594654 4.746231 5.150944 2.128048 2.976685 3.411425 3.468839 3.797327 5.329119 5.564519 6.168808 0.000000 5.618101 5.050622 2.546784 3.269874 1.017879 5.906581 5.706281 6.062951 6.509645 4.544411 6.798804 7.192477 7.331624 2.062132 6.183288 6.523002 5.935370 6.718938 7.207400 7.864703 8.086349 3.502829 0.000000 4.252187 4.759280 3.250349 2.547379 1.018575 4.381577 4.697354 4.710092 4.819194 3.902785 5.405844 5.496576 5.769832 2.133396 5.280071 5.524522 4.832805 5.019040 5.983265 6.135252 6.562840 2.318524 1.753909 0.000000 C9H10N2O3 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 0 184.10789999999997 AuxInfo=1/0/N:13,11,12,8,9,7,6,10,14,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s2s4s7;s8;s9;s11s12;s3s4s5;s7;s7;s8;s9;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1686673 0.3735393 0.3405024 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= 5460 NPrTT= 28290 LenC2= 5036 LenP2D= 17085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.73D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -682.964989057159 -682.585890970409 0.379098086750 -683.077343105818 -0.491452135410 -683.290981185020 -0.213638079202 -683.297006969307 -0.006025784287 -683.300918855011 -0.003911885704 -683.301582004604 -0.000663149593 -683.301638632276 -0.000056627671 -683.301666967678 -0.000028335403 -683.301668314073 -0.000001346394 -683.301675569414 -0.000007255342 -683.301675500666 0.000000068748 -683.301675753634 -0.000000252968 -683.301675768665 -0.000000015031 -683.301675781527 -0.000000012862 -683.301675782910 -0.000000001382 -683.301675782975 -0.000000000065 -683.301675782967 0.000000000007 -683.301675783 18 6.801146318046e+02 -3.289255885099e+03 1.079567383700e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047422. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.41D-15 1.33D-09 XBig12= 2.08D+02 6.69D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 6.39D+01 1.38D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 2.71D-01 6.79D-02. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 1.82D-04 1.09D-03. 56 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 3.67D-08 2.27D-05. 5 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 5.36D-12 2.15D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 1.09D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 351 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.153 22.251 105.733 -3.600 -6.684 104.733 231.766 69.153 186.787 -18.693 -28.811 224.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT982S Fri Nov 3 22:09:01 2017 -18.81862 -18.75806 -18.74481 -14.05381 -14.03525 -10.04846 -10.02616 -9.98350 -9.97968 -9.92434 -9.92416 -9.92403 -9.92129 -9.91757 -0.99461 -0.97956 -0.96008 -0.87136 -0.83282 -0.79105 -0.71282 -0.69380 -0.66774 -0.61507 -0.56844 -0.55594 -0.53283 -0.52868 -0.50669 -0.48311 -0.45698 -0.44947 -0.43141 -0.42227 -0.40444 -0.39420 -0.38939 -0.37615 -0.36284 -0.36001 -0.34413 -0.33912 -0.32528 -0.30621 -0.30280 -0.25365 -0.24495 -0.24363 -0.23478 -0.21940 -0.20592 -0.06617 -0.05406 -0.04504 0.00269 0.02415 0.03880 0.07760 0.08363 0.08686 0.09056 0.10718 0.11743 0.12868 0.12877 0.13993 0.14627 0.15106 0.16193 0.17685 0.19971 0.20413 0.21821 0.22246 0.24691 0.24985 0.25975 0.26823 0.27336 0.28182 0.28831 0.30049 0.31585 0.32312 0.33449 0.34280 0.35037 0.35901 0.36262 0.36701 0.38335 0.38614 0.39805 0.40625 0.41241 0.42612 0.43823 0.44799 0.45662 0.46477 0.47174 0.49494 0.50030 0.51627 0.55996 0.57819 0.58491 0.59790 0.60799 0.62012 0.62944 0.64218 0.68616 0.71397 0.71864 0.75801 0.77511 0.78777 0.79368 0.83549 0.85335 0.86332 0.88083 0.89877 0.91264 0.92301 0.92723 0.95270 0.96321 0.98654 1.02951 1.04761 1.07001 1.09599 1.11780 1.12914 1.16933 1.22580 1.26965 1.28382 1.30881 1.37770 1.48154 1.64844 1.68360 1.77747 22.25541 22.34973 22.40132 22.51187 22.53892 22.55278 22.61369 22.65524 22.75400 31.41500 31.45390 41.52835 41.53533 41.54250 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 O O O N N C C C C C C C C C H H H H H H H H H H -0.307443 -0.188151 -0.217724 -0.431676 -0.643537 0.366138 -0.447207 -0.334873 -0.388558 0.218112 -0.223226 -0.192894 -0.253692 0.290486 0.271366 0.250929 0.259899 0.257431 0.232944 0.233080 0.234110 0.347906 0.348838 0.317740 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 O O O N N C C C C C C C C C -0.307443 -0.188151 -0.217724 -0.083770 0.023041 0.366138 0.075088 -0.074973 -0.131127 0.218112 0.009719 0.040186 -0.019582 0.290486 0.00000 1.96639526e+00 1.38025706e+00 -9.75942648e-01 1.38153082e+02 2.22511571e+01 1.05732879e+02 -3.60024837e+00 -6.68365838e+00 1.04732798e+02 -8.7823 -5.6001 -0.0007 -0.0006 0.0006 6.3575 29.6221 36.0266 42.1146 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 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 29.5667 35.9714 42.1017 56.5639 123.5941 142.1026 193.9433 246.3594 271.9273 336.5078 393.4640 411.2939 427.0222 475.5349 500.4862 511.4067 549.8201 556.6226 578.3025 612.6176 659.7019 693.6338 712.2389 730.3350 758.0943 760.9339 829.5100 886.2257 899.1425 963.9874 966.6666 980.2729 988.3653 990.0723 1004.6479 1023.4835 1059.0099 1084.9528 1166.3185 1176.2248 1185.1342 1194.6972 1232.2144 1300.5258 1314.6484 1325.6059 1385.7785 1440.2469 1447.7467 1456.0122 1479.8274 1594.4743 1608.0220 1610.9978 1648.7639 1701.5210 3024.7327 3095.3956 3133.8944 3141.9083 3156.7862 3164.4448 3175.0673 3462.8133 3531.2071 3686.0768 6.4560 4.9316 5.1228 5.8437 5.1718 6.0382 5.6712 3.9411 5.7333 4.1696 2.0310 2.9320 1.6935 4.5618 3.2816 3.5203 1.6234 2.7412 3.7042 6.4384 4.0282 2.1817 1.8032 2.3092 5.4658 1.5542 1.2449 4.7128 1.4092 5.5975 1.3690 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