Gaussian 09 GINC-KIMIK2021 CBGUSER 000083254 EM64L-G09RevD.01 15-Jun-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 186.14519999999993 0 1 AuxInfo=1/0/N:15,13,14,10,11,8,9,6,7,4,3,5,12,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:26O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6;s7s10;s1s2s5;s8;s9;s13s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21696.inp" -scrdir="/scratch/" chk=000083254.chk nprocshared=4 mem=7GB #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 000083254 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 13 13 14 14 15 12 12 25 26 4 5 6 8 9 7 12 10 16 11 17 13 18 14 19 11 20 21 15 22 15 23 24 1.2415 1.3899 1.015 1.0144 1.4468 1.3965 1.3964 1.3948 1.3948 1.3949 1.4585 1.3948 1.0877 1.3949 1.0871 1.3948 1.0876 1.395 1.0876 1.3949 1.0861 1.0861 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 12 12 25 4 4 5 3 3 8 3 3 7 3 3 10 5 5 11 4 4 13 4 4 14 6 6 11 7 7 10 1 1 2 8 8 15 9 9 15 13 13 14 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 26 26 5 6 6 8 9 9 7 12 12 10 16 16 11 17 17 13 18 18 14 19 19 11 20 20 10 21 21 2 5 5 15 22 22 15 23 23 14 24 24 122.072 120.9634 116.9643 121.3386 118.8972 119.7642 120.0225 119.9796 119.9978 120.1171 121.6565 118.2265 120.1272 120.9651 118.9077 119.9943 120.755 119.2507 120.0057 120.9364 119.0578 119.9965 120.9587 119.0448 119.9897 120.0201 119.9901 120.0075 120.0034 119.9891 121.1652 121.2489 117.5796 120.0057 120.0095 119.9848 120.0041 120.0013 119.9946 119.9903 120.0072 120.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 25 25 26 26 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 8 8 3 3 12 12 3 3 7 7 3 3 16 16 5 5 17 17 4 4 18 18 4 4 19 19 6 6 20 20 8 8 22 22 9 9 23 23 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 15 15 15 15 1 5 1 5 8 9 8 9 7 12 7 12 10 16 10 16 13 18 13 18 14 19 14 19 11 17 11 17 1 2 1 2 11 20 11 20 10 21 10 21 15 22 15 22 15 23 15 23 7 21 7 21 14 24 14 24 13 24 13 24 179.6462 0.5518 -0.544 -179.6384 -89.9861 89.9195 90.0008 -90.0936 179.9917 -0.0105 0.005 -179.9973 -179.987 0.0156 0.0 -179.9973 179.8956 -0.0298 -0.01 -179.9354 -179.9012 0.0571 0.0044 179.9627 -0.0097 -179.9872 179.9924 0.015 90.9002 -90.0062 -89.102 89.9916 -0.0002 179.9939 179.9972 -0.0087 0.0095 -179.9922 179.9873 -0.0144 0.0107 -179.9709 179.9375 -0.0441 0.0004 179.9778 -179.9587 0.0187 -0.0045 179.9972 -179.9987 0.003 -0.0059 -179.9877 179.9757 -0.0061 0.0003 179.9821 -179.977 0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5950 LenP2D= 20575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.21D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00364 0.00854 0.01441 0.01827 0.01889 0.01993 0.02112 0.02131 0.02148 0.02152 0.02154 0.02156 0.02157 0.02157 0.02160 0.02163 0.02166 0.02176 0.02232 0.02257 0.02478 0.02961 0.04365 0.14384 0.15782 0.15955 0.15980 0.15997 0.15998 0.16002 0.16009 0.16048 0.16074 0.16254 0.21813 0.21987 0.22009 0.22528 0.23331 0.23908 0.24640 0.24756 0.25793 0.27372 0.30973 0.35087 0.35096 0.35145 0.35200 0.35262 0.35267 0.35272 0.35275 0.35411 0.35664 0.40177 0.42143 0.42445 0.42552 0.43765 0.45195 0.45285 0.45720 0.46403 0.46462 0.46498 0.46614 0.46928 0.47432 0.48892 0.51237 0.86589 RFO step: Lambda=-2.45854742D-08. 1 2 3 0.00111720 0.00000153 0.00000000 0.00000109 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.40312 2.61384 1.92517 1.92697 2.83195 2.70478 2.68823 2.68852 2.68695 2.68298 2.86911 2.66402 2.07056 2.66125 2.06865 2.66633 2.07028 2.67092 2.07196 2.67170 2.07036 2.06958 2.67487 2.07042 2.67173 2.07059 2.07039 2.14065 2.05423 2.08488 2.16895 2.04926 2.06343 2.11217 2.10192 2.06760 2.08546 2.20203 1.99502 2.12465 2.06820 2.08950 2.11876 2.04931 2.11510 2.10701 2.08215 2.09393 2.10872 2.08186 2.09251 2.08927 2.09201 2.10165 2.08371 2.09661 2.10286 2.11284 2.11472 2.05311 2.09972 2.08800 2.09544 2.09704 2.08995 2.09620 2.08624 2.09833 2.09862 -3.09928 0.11753 -0.04724 -3.11362 -0.90001 2.30117 2.18078 -0.90122 3.03293 -0.15061 -0.04740 3.05224 -3.06460 0.03304 0.01998 3.11761 -3.08673 0.04023 -0.00358 3.12337 3.09241 -0.06439 0.00891 3.13529 0.03943 -3.10853 -3.06501 0.07021 2.66857 -0.54832 -0.51308 2.55321 0.01691 3.13433 -3.08020 0.03723 -0.00222 3.13458 -3.13720 -0.00040 -0.00254 3.13227 -3.12940 0.00542 -0.00814 3.13334 -3.13443 0.00705 -0.02591 3.12049 3.13998 0.00320 0.00343 -3.14145 -3.13135 0.00695 0.00186 -3.13643 -3.13962 0.00527 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00004 0.00004 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00008 0.00001 -0.00008 0.00010 -0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00027 0.00023 -0.00002 0.00002 0.00000 -0.00004 0.00010 -0.00006 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00005 0.00016 -0.00019 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00014 -0.00029 -0.00026 -0.00040 0.00044 0.00050 0.00049 0.00055 0.00005 0.00032 0.00000 0.00027 -0.00004 -0.00004 0.00000 0.00000 -0.00005 -0.00009 -0.00011 -0.00015 0.00004 -0.00002 0.00010 0.00004 0.00003 -0.00006 -0.00020 -0.00028 -0.00260 -0.00246 -0.00235 -0.00221 -0.00004 0.00002 -0.00003 0.00003 -0.00006 -0.00003 0.00003 0.00006 0.00004 0.00005 0.00008 0.00009 -0.00003 -0.00003 0.00004 0.00004 0.00006 0.00003 0.00000 -0.00003 0.00004 -0.00002 0.00003 -0.00003 -0.00005 0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00003 -0.00008 -0.00006 0.00003 -0.00001 0.00002 0.00005 -0.00007 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00004 0.00006 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00003 -0.00011 -0.00025 0.00030 0.00017 0.00014 0.00009 0.00010 0.00004 0.00005 -0.00014 0.00010 -0.00010 -0.00005 0.00000 -0.00009 -0.00004 0.00000 -0.00004 0.00005 0.00001 0.00003 0.00001 -0.00002 -0.00004 -0.00003 -0.00005 0.00015 0.00012 -0.00005 0.00008 -0.00024 -0.00010 0.00002 -0.00002 -0.00003 -0.00006 -0.00005 -0.00003 -0.00002 -0.00001 -0.00004 -0.00012 0.00000 -0.00008 -0.00003 -0.00005 -0.00001 -0.00003 0.00005 0.00004 0.00009 0.00007 -0.00001 -0.00002 0.00007 0.00006 0.00004 0.00005 0.00006 0.00007 -0.00002 -0.00002 -0.00001 -0.00001 -0.00008 -0.00006 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00009 0.00009 0.00002 -0.00012 0.00011 0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00029 0.00025 -0.00002 0.00002 0.00000 -0.00005 0.00010 -0.00006 -0.00001 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00004 0.00011 -0.00013 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00025 -0.00053 0.00004 -0.00023 0.00059 0.00059 0.00059 0.00059 0.00010 0.00018 0.00009 0.00017 -0.00009 -0.00004 -0.00009 -0.00004 -0.00005 -0.00013 -0.00006 -0.00014 0.00008 -0.00001 0.00008 0.00000 0.00000 -0.00011 -0.00005 -0.00016 -0.00265 -0.00238 -0.00259 -0.00231 -0.00002 0.00001 -0.00006 -0.00004 -0.00011 -0.00007 0.00001 0.00005 0.00001 -0.00007 0.00009 0.00001 -0.00005 -0.00007 0.00003 0.00001 0.00012 0.00007 0.00009 0.00005 0.00002 -0.00004 0.00010 0.00003 0.00000 0.00006 0.00002 0.00009 2.40310 2.61382 1.92516 1.92696 2.83187 2.70473 2.68825 2.68853 2.68696 2.68299 2.86908 2.66402 2.07055 2.66125 2.06864 2.66636 2.07028 2.67091 2.07194 2.67170 2.07035 2.06958 2.67484 2.07041 2.67174 2.07059 2.07038 2.14056 2.05432 2.08490 2.16883 2.04938 2.06344 2.11218 2.10190 2.06761 2.08550 2.20174 1.99527 2.12463 2.06823 2.08950 2.11871 2.04942 2.11504 2.10700 2.08220 2.09390 2.10871 2.08185 2.09252 2.08928 2.09202 2.10163 2.08373 2.09661 2.10284 2.11288 2.11484 2.05298 2.09972 2.08801 2.09544 2.09704 2.08997 2.09617 2.08625 2.09833 2.09859 -3.09953 0.11699 -0.04720 -3.11386 -0.89943 2.30176 2.18137 -0.90063 3.03303 -0.15043 -0.04731 3.05241 -3.06468 0.03299 0.01989 3.11757 -3.08678 0.04009 -0.00364 3.12323 3.09249 -0.06440 0.00900 3.13529 0.03943 -3.10864 -3.06506 0.07005 2.66592 -0.55070 -0.51567 2.55090 0.01689 3.13434 -3.08026 0.03719 -0.00233 3.13452 -3.13720 -0.00035 -0.00253 3.13221 -3.12931 0.00543 -0.00819 3.13327 -3.13440 0.00706 -0.02579 3.12056 3.14007 0.00324 0.00346 -3.14150 -3.13125 0.00698 0.00186 -3.13637 -3.13960 0.00536 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.006289 0.001117 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.677021e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 13 13 14 14 15 12 12 25 26 4 5 6 8 9 7 12 10 16 11 17 13 18 14 19 11 20 21 15 22 15 23 24 1.2717 1.3832 1.0188 1.0197 1.4986 1.4313 1.4225 1.4227 1.4219 1.4198 1.5183 1.4097 1.0957 1.4083 1.0947 1.411 1.0955 1.4134 1.0964 1.4138 1.0956 1.0952 1.4155 1.0956 1.4138 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 12 12 25 4 4 5 3 3 8 3 3 7 3 3 10 5 5 11 4 4 13 4 4 14 6 6 11 7 7 10 1 1 2 8 8 15 9 9 15 13 13 14 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 26 26 5 6 6 8 9 9 7 12 12 10 16 16 11 17 17 13 18 18 14 19 19 11 20 20 10 21 21 2 5 5 15 22 22 15 23 23 14 24 24 122.65 117.6985 119.4548 124.2718 117.4141 118.2259 121.0183 120.4311 118.465 119.4883 126.1668 114.3061 121.7336 118.4993 119.7195 121.3959 117.4169 121.1861 120.7226 119.2985 119.9736 120.821 119.2815 119.8917 119.7066 119.8633 120.4155 119.3878 120.1267 120.4849 121.0568 121.1646 117.6348 120.3052 119.6338 120.0599 120.1514 119.7452 120.1034 119.5327 120.2252 120.2419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 25 25 26 26 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 8 8 3 3 12 12 3 3 7 7 3 3 16 16 5 5 17 17 4 4 18 18 4 4 19 19 6 6 20 20 8 8 22 22 9 9 23 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 15 15 15 1 5 1 5 8 9 8 9 7 12 7 12 10 16 10 16 13 18 13 18 14 19 14 19 11 17 11 17 1 2 1 2 11 20 11 20 10 21 10 21 15 22 15 22 15 23 15 23 7 21 7 21 14 24 14 24 13 24 13 -177.5756 6.7338 -2.7069 -178.3974 -51.567 131.8475 124.9494 -51.6361 173.7741 -8.6292 -2.7161 174.8806 -175.5885 1.8929 1.1445 178.6259 -176.8564 2.3049 -0.2053 178.956 177.1822 -3.6895 0.5108 179.639 2.2592 -178.1058 -175.612 4.023 152.8978 -31.4166 -29.3976 146.2881 0.9688 179.5842 -176.4825 2.1329 -0.1272 179.5984 -179.7485 -0.0228 -0.1456 179.4661 -179.3012 0.3104 -0.4664 179.5271 -179.5894 0.4041 -1.4847 178.7907 179.9077 0.1831 0.1967 -179.9921 -179.4133 0.3979 0.1067 -179.7044 -179.8868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,13,14,10,11,8,9,6,7,4,3,5,12,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:26O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6;s7s10;s1s2s5;s8;s9;s13s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.293241 0.000000 3.258693 3.311779 0.000000 3.477638 3.521629 1.446774 0.000000 2.355234 2.436400 1.396527 2.478932 0.000000 4.513579 4.552085 1.396413 2.448610 2.415879 0.000000 3.197853 3.264187 2.418887 3.752488 1.394917 2.789682 0.000000 3.632674 4.361571 2.461301 1.394810 3.335120 3.301884 4.583145 0.000000 4.279178 3.613651 2.460753 1.394792 3.334015 3.302014 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-0.03782 0.19469 -0.34801 0.17030 0.28960 0.17131 -0.55753 0.06030 -0.23452 0.19881 -0.00168 0.23108 0.17750 -0.08494 0.13895 0.14814 -0.14913 -0.26484 -0.01759 -0.07351 0.02702 0.04537 0.25397 -0.02733 0.23144 0.57300 -0.00499 0.13862 -0.08187 -0.28057 -0.12789 0.01188 -0.23848 0.22290 0.20669 0.37698 0.54386 -0.28744 -0.27901 0.03329 0.20265 -0.21828 -0.38164 -0.05099 0.14061 -0.18746 -0.20647 -0.17918 -0.41618 0.36792 -0.05499 -0.16523 -1.81596 0.92846 -0.08162 0.86381 0.79753 -0.93859 -0.05131 -0.70592 -0.40742 0.91327 0.32632 0.11085 0.68693 -0.53971 0.29676 -0.21959 0.18728 -0.15844 -0.07895 0.19351 -0.17607 -0.12095 -0.12251 0.35947 0.55459 -0.71495 -0.32740 0.01651 -0.34739 -0.05550 -0.02399 0.01770 -0.00334 0.05357 -0.00326 -0.01432 -0.00849 -0.00446 -0.02087 -0.00004 -0.00459 0.03461 -0.00215 -0.02511 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S 1.13249 0.85920 0.97330 0.85259 1.04945 1.22428 1.11752 0.36990 0.38025 0.27088 1.15916 0.83125 0.83051 0.71626 1.15438 1.01365 0.96947 0.50693 0.25690 0.16788 1.17427 0.81373 0.75583 0.42025 0.93234 0.92894 0.78074 -0.12169 -0.09291 0.23235 1.17426 0.81377 0.75414 0.42857 0.92439 0.78805 0.93478 -0.15442 0.21951 -0.18840 1.17424 0.81377 0.75835 0.38349 0.93529 0.91678 0.80493 -0.08804 -0.09723 0.22860 1.17436 0.81396 0.75451 0.52338 0.93353 0.93674 0.76274 0.08441 0.15811 0.24465 1.17435 0.81398 0.75409 0.53249 0.92728 0.94487 0.76203 0.07786 0.14960 0.24438 1.17436 0.81395 0.75445 0.53473 0.92980 0.76133 0.93953 0.06492 0.22817 0.17552 1.17436 0.81396 0.75261 0.52937 0.92889 0.77099 0.93322 0.07776 0.24670 0.18384 1.17438 0.81412 0.75653 0.51248 0.92764 0.94323 0.75384 -0.00561 0.12037 0.23883 1.17437 0.81413 0.75534 0.51737 0.94714 0.92071 0.75951 0.14496 -0.03554 0.24000 1.17447 0.81388 0.79132 0.26992 0.76270 0.90541 0.84669 0.16804 0.16111 0.02416 1.17438 0.81411 0.75673 0.50610 0.92880 0.75539 0.94065 0.01694 0.23806 0.09274 1.17438 0.81411 0.75589 0.50440 0.92707 0.75939 0.93955 0.01708 0.24112 0.09451 1.17438 0.81413 0.75544 0.52067 0.94456 0.76089 0.91997 0.14658 0.24176 -0.03081 0.51846 0.21967 0.51886 0.22170 0.51780 0.22965 0.52056 0.23991 0.52028 0.24236 0.52008 0.24329 0.52040 0.24592 0.52104 0.24842 0.52063 0.24645 0.49488 0.18770 0.49087 0.17983 0.2355 1.1081 3.6014 3.7754 -75.5319 -85.6387 -83.2984 2.3899 2.5058 -10.6295 5.9578 -4.1490 -1.8088 2.3899 2.5058 -10.6295 2.7694 1.8560 7.2497 14.9287 3.0576 -3.7551 -17.5220 -3.4007 27.1763 -3.5268 -2207.3945 -950.5664 -400.9563 21.9428 -3.0200 44.8255 -71.7243 9.4419 -20.6226 -603.8389 -484.7975 -260.8651 4.4882 8.5342 -11.3304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,13,14,10,11,8,9,6,7,4,3,5,12,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:26O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6;s7s10;s1s2s5;s8;s9;s13s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311971 0.000000 3.726185 3.073612 0.000000 4.352785 3.048171 1.498601 0.000000 2.433230 2.483239 1.431310 2.590405 0.000000 4.866716 4.441538 1.422548 2.496501 2.449131 0.000000 2.833143 3.653013 2.462728 3.866401 1.419774 2.803656 0.000000 4.301688 3.158863 2.543077 1.422702 3.212566 3.630197 4.532368 0.000000 5.561221 3.885289 2.534968 1.421874 3.739821 3.071546 4.930735 2.444203 0.000000 5.081060 5.180473 2.473982 3.812254 2.841752 1.409738 2.436416 4.847878 4.446191 0.000000 4.234148 4.864773 2.858711 4.352240 2.466209 2.441636 1.408271 5.215200 5.226157 1.413802 0.000000 1.271676 1.383184 2.630333 3.176628 1.518267 3.890268 2.468893 3.341765 4.317749 4.351077 3.794163 0.000000 5.458876 4.046156 3.838400 2.462917 4.581611 4.810793 5.929710 1.410963 2.821480 6.115737 6.591184 4.539853 0.000000 6.497641 4.633859 3.836063 2.465506 4.967229 4.408973 6.241605 2.824389 1.413388 5.806686 6.603062 5.299505 2.444455 0.000000 6.459229 4.707322 4.349607 2.852057 5.313847 5.133097 6.667730 2.451528 2.450298 6.527220 7.193529 5.396939 1.415480 1.413819 0.000000 5.833614 5.153408 2.170627 2.661086 3.438319 1.095692 3.898653 3.802410 2.820935 2.172423 3.433282 4.789478 4.752966 4.016798 4.847437 0.000000 2.452311 3.859659 3.438742 4.738055 2.155316 3.897954 1.094681 5.237832 5.849487 3.438718 2.185888 2.583130 6.617594 7.113033 7.447660 4.992776 0.000000 3.697607 3.145110 2.751159 2.179397 3.013068 3.876361 4.209787 1.095547 3.437230 4.879991 5.013412 2.993438 2.176139 3.919877 3.443251 4.250336 4.774174 0.000000 5.969551 4.342728 2.738794 2.179197 3.944204 2.902852 4.939179 3.438129 1.096433 4.152355 5.035877 4.706602 3.917893 2.178174 3.442523 2.568900 5.898009 4.343585 0.000000 6.150753 6.252733 3.460395 4.669243 3.937290 2.173885 3.433666 5.730223 5.120587 1.095588 2.183463 5.445987 6.924673 6.434055 7.234360 2.498710 4.354007 5.811193 4.702613 0.000000 4.872594 5.781059 3.953816 5.446696 3.455254 3.437879 2.175049 6.279544 6.298970 2.183861 1.095175 4.642459 7.663785 7.682942 8.285446 4.342863 2.524824 6.010747 6.049164 2.524059 0.000000 5.800322 4.602673 4.713433 3.451359 5.288920 5.718431 6.604162 2.172538 3.917047 6.961526 7.343311 5.065734 1.095617 3.439058 2.181190 5.701093 7.194091 2.500039 5.013472 7.783583 8.386564 0.000000 7.461228 5.494519 4.709454 3.454173 5.873213 5.111517 7.095173 3.920082 2.175997 6.475086 7.362041 6.237144 3.439719 1.095710 2.180238 4.588359 7.988268 5.015575 2.503447 6.997275 8.417538 4.348190 0.000000 7.402356 5.606279 5.445086 3.947658 6.389944 6.196825 7.753647 3.444326 3.444066 7.596845 8.286895 6.384777 2.182951 2.181633 1.095602 5.841931 8.513283 4.348080 4.348478 8.269770 9.378004 2.515814 2.515192 0.000000 3.239122 1.018755 2.789794 2.448617 2.684644 4.109385 3.980510 2.789695 3.009507 5.043952 4.997449 2.114598 3.547124 3.720492 3.955531 4.654577 4.413987 3.129654 3.456832 6.061288 5.990744 4.274706 4.522646 4.866522 0.000000 2.520553 1.019709 4.079643 3.940806 3.407772 5.456946 4.466422 3.817442 4.709184 6.165108 5.753657 2.064995 4.492536 5.268653 5.177710 6.161250 4.483755 3.721643 5.215152 7.244137 6.611042 4.872809 6.093636 5.955708 1.760492 0.000000 0.9671893 0.4737767 0.3500623 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5925 LenP2D= 20396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.01D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.859212571631 -630.809118024465 0.050094547165 -631.002947326817 -0.193829302352 -631.037005840805 -0.034058513988 -631.122787605970 -0.085781765165 -631.128197157221 -0.005409551251 -631.128655234548 -0.000458077327 -631.128785373463 -0.000130138915 -631.128787533376 -0.000002159913 -631.128761621231 0.000025912145 -631.128761862830 -0.000000241598 -631.128761952285 -0.000000089455 -631.128762261262 -0.000000308976 -631.128762287102 -0.000000025841 -631.128762289877 -0.000000002775 -631.128762289936 -0.000000000059 -631.128762289987 -0.000000000051 -631.128762289997 -0.000000000009 -631.128762290 18 6.288695624171e+02 -3.290493632731e+03 1.120114468579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.26592151e-02 4.35963071e-01 1.41690804e+00 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.007330613 -0.019823261 -0.033222548 0.004377349 0.006231052 0.005528913 0.008338392 0.008212732 -0.000202469 -0.008382918 -0.003110440 0.000117157 0.011092475 0.008365343 0.010889698 0.003121208 0.011045695 -0.000655326 0.011835375 -0.003099148 0.000157289 -0.002422872 0.000809600 -0.013233216 -0.003276240 -0.000802174 0.011862532 0.005055271 0.010756344 0.000354447 0.012374030 0.000806578 -0.000810486 -0.010794039 -0.019078566 0.020620500 -0.005608428 0.000299990 -0.008958820 -0.005901566 -0.000500173 0.009605185 -0.013360826 -0.001241306 0.000178565 -0.005813481 0.001865727 -0.000039361 0.001810018 -0.005869067 -0.000264220 0.005114016 -0.000275757 -0.002950579 0.005061136 0.000776989 0.003852460 0.002709937 0.006052637 0.000260377 0.006526422 0.000506816 -0.000107420 -0.003131440 -0.000304967 -0.005779333 -0.003430186 -0.000383234 0.005852041 -0.006854047 -0.000686181 0.000040416 0.001149714 0.004128643 0.002017546 -0.002258689 -0.004683873 -0.005113349 0.033222548 0.007889018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -631.148652598262 -631.148710551116 -0.000057952854 -631.148709704300 0.000000846816 -631.148710949743 -0.000001245443 -631.148711028346 -0.000000078603 -631.148711056905 -0.000000028559 -631.148711059097 -0.000000002192 -631.148711059177 -0.000000000079 -631.148711059188 -0.000000000011 -631.148711059193 -0.000000000006 -631.148711059 10 6.279017269982e+02 -3.256482239276e+03 1.103485005602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.727845 -14.016976 -10.004254 -9.932366 -9.930225 -9.926333 -9.919147 -9.918731 -9.918483 -9.917710 -9.916951 -9.916910 -9.914954 -9.913473 -9.910874 -0.940520 -0.824061 -0.798775 -0.779098 -0.715115 -0.693677 -0.685365 -0.663626 -0.589176 -0.570807 -0.556040 -0.534065 -0.526059 -0.496233 -0.477479 -0.455004 -0.432131 -0.423535 -0.411300 -0.401198 -0.389135 -0.384189 -0.380900 -0.362316 -0.347566 -0.341371 -0.333218 -0.324840 -0.314428 -0.308693 -0.302345 -0.253186 -0.240591 -0.235447 -0.225121 -0.215927 -0.199628 -0.076647 -0.057819 -0.049586 -0.031484 0.006313 0.069220 0.079533 0.085938 0.097630 0.105568 0.115105 0.122446 0.129543 0.131057 0.135276 0.142015 0.148120 0.165313 0.184687 0.194031 0.196355 0.202785 0.205386 0.221289 0.236334 0.246633 0.252443 0.264851 0.270443 0.278641 0.283595 0.291466 0.300687 0.314066 0.322146 0.334834 0.343467 0.352965 0.356927 0.361835 0.363901 0.367026 0.368502 0.382070 0.384971 0.394082 0.397508 0.401114 0.410735 0.416719 0.428878 0.434709 0.445125 0.452719 0.467804 0.475421 0.481906 0.494237 0.497344 0.510359 0.539133 0.559798 0.569503 0.583812 0.604301 0.609120 0.614546 0.622403 0.629861 0.640623 0.658990 0.667257 0.708537 0.714062 0.738918 0.780816 0.800521 0.825675 0.846561 0.874217 0.891044 0.913493 0.917284 0.931482 0.955202 0.959271 0.986564 1.005035 1.013165 1.026462 1.046988 1.090456 1.120764 1.141194 1.152109 1.174610 1.206036 1.216067 1.260608 1.290540 1.316521 1.365441 1.469293 1.494275 1.700967 22.258262 22.425401 22.509371 22.543312 22.553771 22.570035 22.601841 22.649844 22.664923 22.675803 22.708445 22.765222 22.779591 31.459597 41.566398 29.117705 22.045520 15.957313 15.954059 15.954037 15.953635 15.955519 15.954828 15.956261 15.955739 15.954623 15.955588 15.954318 15.955562 15.954156 2.469028 2.101931 1.534453 1.499749 1.584225 1.628137 1.621473 1.668408 1.623294 1.486385 1.488950 1.461564 1.606284 1.245218 1.194783 1.216271 1.429512 1.350427 1.379807 1.395006 1.341258 1.213807 1.237999 1.384231 2.065569 1.096323 1.370138 1.189440 1.376194 1.440709 1.502669 1.177767 1.201284 1.243111 1.763324 1.450441 2.332832 1.568712 1.460430 1.394282 1.502378 1.940138 1.398881 1.645404 1.234649 1.546957 1.387911 1.331360 1.144458 1.131195 1.194091 1.187242 1.307978 1.291241 1.389302 1.928995 1.687059 1.030247 0.907012 1.056333 1.126152 1.276298 1.184672 1.199349 1.441147 1.894022 1.569380 1.398651 1.550218 1.317645 1.622135 1.671450 1.604724 1.693936 1.783131 1.741682 1.646431 1.693674 1.591145 1.638880 1.655204 1.823987 1.910732 1.600275 1.945180 1.777118 1.949290 2.136062 2.165745 1.929328 1.754303 2.162878 1.984836 2.792854 2.251081 1.925379 2.100134 2.220137 2.272121 1.869239 2.199747 2.824429 2.245040 2.175887 2.864747 2.316777 2.004066 2.227550 2.122343 2.484528 2.696285 2.552114 2.380269 2.525473 2.584933 2.806253 2.628525 2.906437 2.973271 2.822411 2.934526 2.919474 2.931325 2.889565 3.016296 2.929947 3.051700 2.929184 2.757929 2.662714 2.792502 2.557599 2.735943 2.613961 3.117967 2.730368 2.734732 3.327500 2.897181 2.885471 2.939230 5.147975 57.411437 57.405950 57.407694 57.406261 57.402489 57.404361 57.401727 57.400985 57.396563 57.396600 57.397621 57.381637 57.382065 80.074631 105.844411 6.279017269982D+02 PT3161.900S 2017-06-15T09:00:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N C C C C C C C C C C C C C H H H H H H H H H H H -0.229848 -0.606379 0.176151 0.305338 0.169814 -0.386404 -0.380920 -0.376759 -0.411702 -0.235816 -0.237999 0.082303 -0.223910 -0.227496 -0.247591 0.261867 0.259436 0.252546 0.239531 0.237361 0.236628 0.233676 0.230544 0.232921 0.317414 0.329294 0.00000 -9.92633 -9.91915 -9.91873 -9.91848 -9.91771 -9.91695 -9.91691 -9.91495 -9.91347 -9.91087 -0.94052 -0.82406 -0.79877 -0.77910 -0.71511 -0.69368 -0.68537 -0.66363 -0.58918 -0.57081 -0.55604 -0.53406 -0.52606 -0.49623 -0.47748 -0.45500 -0.43213 -0.42354 -0.41130 -0.40120 -0.38913 -0.38419 -0.38090 -0.36232 -0.34757 -0.34137 -0.33322 -0.32484 -0.31443 -0.30869 -0.30235 -0.25319 -0.24059 -0.23545 -0.22512 -0.21593 -0.19963 -0.07665 -0.05782 -0.04959 -0.03148 0.00631 0.06922 0.07953 0.08594 0.09763 0.10557 0.11511 0.12245 0.12954 0.13106 0.13528 0.14201 0.14812 0.16531 0.18469 0.19403 0.19635 0.20278 0.20539 0.22129 0.23633 0.24663 0.25244 0.26485 0.27044 0.27864 0.28360 0.29147 0.30069 0.31407 0.32215 0.33483 0.34347 0.35297 0.35693 0.36184 0.36390 0.36703 0.36850 0.38207 0.38497 0.39408 0.39751 0.40111 0.41074 0.41672 0.42888 0.43471 0.44512 0.45272 0.46780 0.47542 0.48191 0.49424 0.49734 0.51036 0.53913 0.55980 0.56950 0.58381 0.60430 0.60912 0.61455 0.62240 0.62986 0.64062 0.65899 0.66726 0.70854 0.71406 0.73892 0.78082 0.80052 0.82568 0.84656 0.87422 0.89104 0.91349 0.91728 0.93148 0.95520 0.95927 0.98656 1.00504 1.01317 1.02646 1.04699 1.09046 1.12076 1.14119 1.15211 1.17461 1.20604 1.21607 1.26061 1.29054 1.31652 1.36544 1.46929 1.49428 1.70097 22.25826 22.42540 22.50937 22.54331 22.55377 22.57003 22.60184 22.64984 22.66492 22.67580 22.70845 22.76522 22.77959 31.45960 41.56640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72785 -14.01698 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S 1.13252 0.85920 0.97171 0.86268 1.12540 1.19937 1.05174 0.36996 0.36072 0.33831 1.15914 0.83127 0.82668 0.72943 1.04808 0.99794 1.09404 0.29803 0.23818 0.38865 1.17436 0.81380 0.75079 0.45945 0.90236 0.91464 0.77889 -0.13585 -0.13412 0.20889 1.17436 0.81386 0.74902 0.47844 0.90191 0.80756 0.89016 -0.11765 0.19657 -0.12713 1.17436 0.81383 0.75054 0.49476 0.92140 0.88531 0.79322 -0.09302 -0.06181 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N C C C C C C C C C C C C C H H H H H H H H H H H -0.271615 -0.611437 0.266807 0.232902 0.105970 -0.388170 -0.364699 -0.358261 -0.411202 -0.235069 -0.236296 0.086025 -0.223977 -0.227907 -0.242045 0.251438 0.278690 0.256567 0.252570 0.231972 0.235154 0.232816 0.229815 0.232232 0.345781 0.331938 0.00000 -1.11427244e+00 8.37192656e-01 9.03585477e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8322 2.1279 2.2967 4.2219 -78.3871 -88.1906 -87.7423 11.7116 1.9633 -2.1388 6.3862 -3.4173 -2.9690 11.7116 1.9633 -2.1388 -29.5998 23.8172 -11.9120 -22.9341 26.3279 0.2025 -28.0254 7.9146 21.4151 -15.2066 -2393.8683 -1121.9630 -360.3232 85.1840 64.3452 158.6296 -168.7543 74.2003 -112.3828 -692.5795 -525.8538 -278.8156 -27.8644 54.4522 11.6909 0 -631.1487111 3.064E-9 1.262E-5 4.7480083,-2.5406494,-2.2073589,8.7072649,1.4596293,-1.5901108 C01 [X(C13H11N1O1)] -1.1142724 0.8371927 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186.14519999999993 AuxInfo=1/0/N:15,13,14,10,11,8,9,6,7,4,3,5,12,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:26O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6;s7s10;s1s2s5;s8;s9;s13s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000083254 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:15,13,14,10,11,8,9,6,7,4,3,5,12,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:26O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6;s7s10;s1s2s5;s8;s9;s13s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22607.inp" -scrdir="/scratch/" chk=000083254-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000083254 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 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 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| 0.000156 0.000042 0.079636 0.023510 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.904150e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 893.9467543551 172 404 172 52 52 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,13,14,10,11,8,9,6,7,4,3,5,12,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:26O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6;s7s10;s1s2s5;s8;s9;s13s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311971 0.000000 3.726185 3.073612 0.000000 4.352785 3.048172 1.498602 0.000000 2.433230 2.483240 1.431310 2.590405 0.000000 4.866717 4.441539 1.422549 2.496502 2.449132 0.000000 2.833143 3.653014 2.462728 3.866401 1.419775 2.803657 0.000000 4.301688 3.158864 2.543077 1.422701 3.212566 3.630197 4.532368 0.000000 5.561221 3.885289 2.534968 1.421874 3.739821 3.071545 4.930735 2.444203 0.000000 5.081061 5.180474 2.473983 3.812254 2.841753 1.409738 2.436416 4.847878 4.446191 0.000000 4.234149 4.864774 2.858710 4.352241 2.466209 2.441636 1.408271 5.215200 5.226157 1.413803 0.000000 1.271675 1.383185 2.630333 3.176628 1.518267 3.890269 2.468893 3.341765 4.317749 4.351078 3.794163 0.000000 5.458876 4.046155 3.838400 2.462916 4.581611 4.810793 5.929709 1.410962 2.821480 6.115737 6.591184 4.539853 0.000000 6.497641 4.633859 3.836063 2.465506 4.967229 4.408973 6.241605 2.824389 1.413388 5.806685 6.603062 5.299506 2.444455 0.000000 6.459229 4.707322 4.349608 2.852057 5.313847 5.133097 6.667731 2.451528 2.450299 6.527221 7.193529 5.396940 1.415480 1.413820 0.000000 5.833614 5.153409 2.170627 2.661087 3.438319 1.095691 3.898653 3.802411 2.820935 2.172422 3.433282 4.789479 4.752966 4.016798 4.847438 0.000000 2.452311 3.859659 3.438741 4.738054 2.155315 3.897954 1.094681 5.237832 5.849487 3.438718 2.185888 2.583130 6.617593 7.113032 7.447660 4.992776 0.000000 3.697606 3.145110 2.751159 2.179397 3.013067 3.876361 4.209787 1.095547 3.437230 4.879991 5.013412 2.993437 2.176139 3.919878 3.443251 4.250336 4.774173 0.000000 5.969552 4.342729 2.738794 2.179197 3.944204 2.902852 4.939180 3.438129 1.096433 4.152355 5.035878 4.706603 3.917893 2.178173 3.442523 2.568901 5.898009 4.343585 0.000000 6.150752 6.252733 3.460395 4.669243 3.937290 2.173884 3.433666 5.730223 5.120587 1.095587 2.183462 5.445987 6.924672 6.434055 7.234360 2.498710 4.354006 5.811193 4.702613 0.000000 4.872594 5.781060 3.953816 5.446696 3.455254 3.437879 2.175049 6.279544 6.298969 2.183861 1.095175 4.642459 7.663785 7.682942 8.285447 4.342863 2.524824 6.010747 6.049165 2.524059 0.000000 5.800322 4.602674 4.713434 3.451359 5.288920 5.718432 6.604162 2.172539 3.917047 6.961526 7.343312 5.065735 1.095618 3.439059 2.181190 5.701094 7.194091 2.500040 5.013472 7.783584 8.386565 0.000000 7.461228 5.494520 4.709454 3.454173 5.873213 5.111517 7.095174 3.920082 2.175998 6.475086 7.362041 6.237145 3.439719 1.095710 2.180239 4.588359 7.988267 5.015576 2.503447 6.997275 8.417538 4.348191 0.000000 7.402356 5.606279 5.445086 3.947658 6.389944 6.196825 7.753647 3.444326 3.444066 7.596845 8.286895 6.384777 2.182951 2.181633 1.095602 5.841931 8.513282 4.348080 4.348477 8.269770 9.378003 2.515815 2.515192 0.000000 3.239122 1.018755 2.789794 2.448618 2.684644 4.109385 3.980510 2.789695 3.009507 5.043952 4.997449 2.114598 3.547123 3.720492 3.955532 4.654577 4.413987 3.129654 3.456832 6.061287 5.990744 4.274707 4.522646 4.866522 0.000000 2.520553 1.019707 4.079642 3.940806 3.407772 5.456945 4.466421 3.817441 4.709184 6.165108 5.753657 2.064995 4.492535 5.268653 5.177710 6.161249 4.483754 3.721642 5.215152 7.244136 6.611041 4.872809 6.093636 5.955708 1.760492 0.000000 C13H11NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,13,14,10,11,8,9,6,7,4,3,5,12,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:26O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6;s7s10;s1s2s5;s8;s9;s13s14;s6;s7;s8;s9;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9671891 0.4737767 0.3500623 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= 6328 NPrTT= 32733 LenC2= 5925 LenP2D= 20396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.01D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.898121333766 -630.824245593939 0.073875739827 -631.027175751486 -0.202930157547 -631.062665382096 -0.035489630609 -631.142427313139 -0.079761931043 -631.148042119280 -0.005614806142 -631.148541421807 -0.000499302526 -631.148702997223 -0.000161575417 -631.148707131596 -0.000004134373 -631.148709256945 -0.000002125349 -631.148708681597 0.000000575349 -631.148709514566 -0.000000832970 -631.148709524917 -0.000000010351 -631.148709570186 -0.000000045269 -631.148709572085 -0.000000001899 -631.148709572210 -0.000000000125 -631.148709572230 -0.000000000020 -631.148709572 17 6.279017952518e+02 -3.256482238988e+03 1.103484979809e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281432. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.70D-15 1.23D-09 XBig12= 4.51D+02 9.25D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.70D-15 1.23D-09 XBig12= 7.72D+01 1.78D+00. 78 vectors produced by pass 2 Test12= 7.70D-15 1.23D-09 XBig12= 3.97D-01 7.75D-02. 78 vectors produced by pass 3 Test12= 7.70D-15 1.23D-09 XBig12= 2.37D-04 1.24D-03. 61 vectors produced by pass 4 Test12= 7.70D-15 1.23D-09 XBig12= 3.93D-08 2.17D-05. 10 vectors produced by pass 5 Test12= 7.70D-15 1.23D-09 XBig12= 6.64D-12 2.55D-07. 2 vectors produced by pass 6 Test12= 7.70D-15 1.23D-09 XBig12= 1.70D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 385 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.553 -8.702 146.870 8.400 13.131 87.360 390.614 -3.572 297.780 29.661 49.388 164.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1340.900S 2017-06-15T09:06:27.000+02:00 -18.72785 -14.01698 -10.00425 -9.93237 -9.93022 -9.92633 -9.91914 -9.91872 -9.91848 -9.91770 -9.91694 -9.91692 -9.91496 -9.91348 -9.91088 -0.94052 -0.82406 -0.79877 -0.77910 -0.71511 -0.69368 -0.68536 -0.66362 -0.58918 -0.57080 -0.55604 -0.53406 -0.52606 -0.49623 -0.47748 -0.45501 -0.43213 -0.42353 -0.41130 -0.40120 -0.38913 -0.38419 -0.38090 -0.36232 -0.34757 -0.34136 -0.33322 -0.32484 -0.31443 -0.30869 -0.30234 -0.25319 -0.24059 -0.23544 -0.22512 -0.21593 -0.19963 -0.07665 -0.05782 -0.04958 -0.03148 0.00631 0.06923 0.07953 0.08594 0.09763 0.10557 0.11510 0.12245 0.12954 0.13106 0.13527 0.14202 0.14812 0.16531 0.18469 0.19404 0.19637 0.20279 0.20540 0.22128 0.23633 0.24664 0.25242 0.26481 0.27046 0.27865 0.28360 0.29147 0.30069 0.31410 0.32217 0.33485 0.34350 0.35296 0.35694 0.36182 0.36391 0.36705 0.36851 0.38204 0.38500 0.39406 0.39751 0.40110 0.41071 0.41672 0.42888 0.43471 0.44514 0.45272 0.46783 0.47545 0.48190 0.49425 0.49737 0.51037 0.53916 0.55981 0.56950 0.58380 0.60431 0.60912 0.61455 0.62240 0.62984 0.64066 0.65900 0.66724 0.70853 0.71406 0.73891 0.78083 0.80050 0.82570 0.84656 0.87425 0.89105 0.91349 0.91728 0.93147 0.95522 0.95927 0.98656 1.00503 1.01313 1.02646 1.04700 1.09047 1.12075 1.14118 1.15209 1.17462 1.20603 1.21604 1.26061 1.29056 1.31655 1.36546 1.46930 1.49428 1.70095 22.25826 22.42540 22.50937 22.54332 22.55378 22.57003 22.60184 22.64985 22.66493 22.67580 22.70844 22.76523 22.77959 31.45960 41.56640 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N C C C C C C C C C C C C C H H H H H H H H H H H -0.271647 -0.611447 0.266647 0.233265 0.106077 -0.388069 -0.364768 -0.358562 -0.411095 -0.235030 -0.236318 0.086008 -0.224002 -0.227926 -0.242052 0.251434 0.278683 0.256576 0.252554 0.231976 0.235168 0.232807 0.229814 0.232231 0.345738 0.331936 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.271647 0.066228 0.266647 0.233265 0.106077 -0.136635 -0.086086 -0.101986 -0.158541 -0.003053 -0.001150 0.086008 0.008806 0.001888 -0.009821 0.00000 -1.22458957e+00 -9.53577582e-01 -5.91088434e-01 2.06553435e+02 -8.70214588e+00 1.46869626e+02 8.40040846e+00 1.31308771e+01 8.73600066e+01 -9.5762 -5.5834 -0.0008 -0.0008 -0.0006 6.9998 38.9244 60.6556 80.7548 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.8006 60.6393 80.7496 104.9400 142.7169 207.6195 268.5623 288.8349 314.5461 380.9179 403.7804 407.4315 482.0952 530.4616 532.6380 562.4167 579.6966 591.8878 612.6351 616.6040 690.4230 706.2763 714.0534 752.8656 773.2916 782.6795 790.2460 857.7390 893.1018 926.4102 971.6524 979.8461 986.5421 995.2085 998.0057 1000.3093 1033.1799 1042.9943 1063.0396 1079.7211 1095.4304 1138.9615 1173.4948 1175.4083 1191.0247 1256.4936 1284.1130 1315.1326 1346.6387 1368.0327 1369.7189 1423.8351 1436.6767 1464.7806 1492.1295 1561.9358 1575.3813 1584.2324 1605.8428 1609.3635 1629.0721 3124.2850 3128.4786 3130.7805 3141.3450 3142.6182 3151.8441 3155.0420 3166.8288 3169.0983 3511.8863 3666.6430 5.0279 5.0363 4.2835 4.3769 4.4803 4.7947 4.6295 4.7235 5.1772 5.0991 2.9876 3.2745 2.4768 1.2850 3.7467 3.0537 1.3661 4.4126 6.6993 6.3028 4.1962 1.8749 3.9659 1.8938 4.4635 2.0298 2.1458 1.2435 1.4025 1.4087 1.3895 1.3807 6.0899 6.8768 1.3149 1.3467 2.1458 2.7784 1.8350 1.6346 2.2497 1.8162 1.0534 1.0608 1.1158 1.6772 2.2165 1.3969 3.4497 5.7916 8.4402 2.3145 2.3356 2.2842 2.7583 5.0914 3.6565 4.6722 3.9065 6.0253 2.0192 1.0855 1.0857 1.0873 1.0907 1.0916 1.0965 1.0945 1.1017 1.1000 1.0451 1.1045 0.0045 0.0109 0.0165 0.0284 0.0538 0.1218 0.1967 0.2322 0.3018 0.4359 0.2870 0.3203 0.3392 0.2130 0.6263 0.5691 0.2705 0.9108 1.4814 1.4119 1.1785 0.5510 1.1914 0.6324 1.5726 0.7326 0.7895 0.5390 0.6591 0.7123 0.7729 0.7810 3.4921 4.0129 0.7716 0.7939 1.3496 1.7808 1.2218 1.1227 1.5906 1.3881 0.8547 0.8635 0.9326 1.5601 2.1534 1.4235 3.6858 6.3862 9.3297 2.7645 2.8403 2.8876 3.6183 7.3184 5.3468 6.9090 5.9353 9.1947 3.1573 6.2425 6.2607 6.2790 6.3411 6.3520 6.4180 6.4192 6.5095 6.5092 7.5944 8.7489 6.6700 2.3216 0.4298 2.2635 2.1414 5.5157 0.6422 1.3274 5.8302 1.3629 0.4317 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